============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 8 1.000 -25.673 -28.251 19.326 -99.200 -91.000 HIS 23 0.900 -35.081 -37.157 41.451 -99.200 -91.000 TRP 39 1.040 -31.358 -20.438 32.428 -99.200 -91.000 TRP6 39 1.020 -30.434 -20.227 30.257 -99.200 -91.000 PHE 45 1.000 -41.024 -27.573 48.530 -99.200 -91.000 HIS 62 0.900 -33.928 -37.750 66.143 -99.200 -91.000 PHE 63 1.000 -40.102 -34.653 61.634 -99.200 -91.000 TYR 73 0.840 -22.715 -36.535 62.217 -99.200 -91.000 HIS 75 0.900 -28.844 -31.424 55.903 -99.200 -91.000 TYR 107 0.840 -15.366 -33.181 55.523 -99.200 -91.000 HIS 109 0.900 -19.794 -43.796 52.704 -99.200 -91.000 HIS 111 0.900 -14.854 -35.286 50.413 -99.200 -91.000 HIS 114 0.900 -18.117 -36.463 43.721 -99.200 -91.000 PHE 115 1.000 -11.214 -40.145 41.666 -99.200 -91.000 TYR 116 0.840 -11.703 -44.707 43.338 -99.200 -91.000 HIS 117 0.900 -17.985 -46.316 44.302 -99.200 -91.000 HIS 119 0.900 -15.993 -35.635 38.911 -99.200 -91.000 TRP 123 1.040 -13.208 -37.003 35.420 -99.200 -91.000 TRP6 123 1.020 -12.536 -34.909 34.562 -99.200 -91.000 PHE 166 1.000 -21.732 -55.894 33.570 -99.200 -91.000 PHE 175 1.000 -20.113 -49.989 33.857 -99.200 -91.000 TYR 179 0.840 -23.481 -38.716 27.925 -99.200 -91.000 PHE 180 1.000 -17.807 -45.514 29.533 -99.200 -91.000 HIS 184 0.900 -17.411 -37.818 24.140 -99.200 -91.000 TYR 187 0.840 -15.144 -40.430 28.509 -99.200 -91.000 TYR 188 0.840 -8.506 -35.206 26.965 -99.200 -91.000 HIS 200 0.900 -6.639 -48.431 41.957 -99.200 -91.000 TYR 201 0.840 -17.109 -48.155 39.616 -99.200 -91.000 HIS 206 0.900 -15.563 -55.889 47.763 -99.200 -91.000 HIS 224 0.900 -30.778 -40.739 56.997 -99.200 -91.000 PHE 227 1.000 -23.236 -39.406 66.920 -99.200 -91.000 TYR 236 0.840 -23.068 -41.757 78.724 -99.200 -91.000 TYR 247 0.840 -13.700 -43.884 64.663 -99.200 -91.000 PHE 257 1.000 -9.425 -47.907 47.871 -99.200 -91.000 TYR 262 0.840 -10.061 -39.566 46.449 -99.200 -91.000 PHE 272 1.000 -2.493 -39.812 31.213 -99.200 -91.000 TYR 273 0.840 -9.242 -36.456 31.309 -99.200 -91.000 TRP 276 1.040 -11.507 -30.915 31.171 -99.200 -91.000 TRP6 276 1.020 -13.773 -30.334 31.559 -99.200 -91.000 TYR 285 0.840 -13.098 -20.109 45.620 -99.200 -91.000 PHE 288 1.000 -21.509 -21.183 57.193 -99.200 -91.000 PHE 291 1.000 -13.092 -32.180 60.518 -99.200 -91.000 HIS 301 0.900 -17.859 -24.838 63.655 -99.200 -91.000 PHE 307 1.000 -9.958 -30.047 57.499 -99.200 -91.000 TYR 329 0.840 -29.157 -11.299 50.039 -99.200 -91.000 TYR 334 0.840 -34.126 -14.666 37.720 -99.200 -91.000 TRP 336 1.040 -40.856 -23.318 39.532 -99.200 -91.000 TRP6 336 1.020 -39.479 -25.043 38.679 -99.200 -91.000 TYR 337 0.840 -39.243 -22.066 47.237 -99.200 -91.000 HIS 345 0.900 -29.839 -13.783 58.847 -99.200 -91.000 TYR 347 0.840 -31.405 -16.354 63.434 -99.200 -91.000 TYR 355 0.840 -43.768 -26.703 38.495 -99.200 -91.000 HIS 363 0.900 -40.925 -17.073 38.847 -99.200 -91.000 TYR 364 0.840 -33.316 -20.840 36.547 -99.200 -91.000 TRP 366 1.040 -39.465 -27.685 42.832 -99.200 -91.000 TRP6 366 1.020 -41.301 -26.536 43.829 -99.200 -91.000 TYR 372 0.840 -20.749 -13.233 53.229 -99.200 -91.000 PHE 386 1.000 -8.399 -21.704 45.361 -99.200 -91.000 TYR 389 0.840 -1.562 -22.689 49.147 -99.200 -91.000 PHE 396 1.000 -6.878 -28.030 53.994 -99.200 -91.000 HIS 415 0.900 -8.855 -19.462 42.019 -99.200 -91.000 TRP 438 1.040 -8.834 -34.647 64.765 -99.200 -91.000 TRP6 438 1.020 -9.561 -34.773 62.531 -99.200 -91.000 TRP 456 1.040 -31.182 -30.178 77.032 -99.200 -91.000 TRP6 456 1.020 -33.216 -29.664 75.953 -99.200 -91.000 HIS 477 0.900 -29.850 -27.979 59.761 -99.200 -91.000 TRP 478 1.040 -29.537 -20.235 59.385 -99.200 -91.000 TRP6 478 1.020 -28.156 -18.446 60.046 -99.200 -91.000 PHE 489 1.000 -34.524 -26.358 62.109 -99.200 -91.000 TRP 497 1.040 -24.378 -21.194 50.809 -99.200 -91.000 TRP6 497 1.020 -24.342 -18.838 50.758 -99.200 -91.000 HIS 534 0.900 -21.499 -36.125 37.357 -99.200 -91.000 PHE 536 1.000 -19.402 -26.056 41.203 -99.200 -91.000 HIS 545 0.900 -33.501 -27.093 52.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3xR1 PRO 6 HA 0.01 -0.00 0.47 -0.51 4.44 4.40 3h3xR1 PRO 6 HB2 0.02 0.21 -0.14 -0.04 2.28 2.34 3h3xR1 PRO 6 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 3h3xR1 PRO 6 HG2 0.02 0.03 -0.04 -0.04 2.03 1.99 3h3xR1 PRO 6 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 3h3xR1 PRO 6 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 3h3xR1 PRO 6 HD3 0.00 0.07 0.10 -0.04 3.65 3.78 3h3xR1 THR 7 H 0.04 0.04 0.12 -0.55 8.28 7.93 3h3xR1 THR 7 HA 0.20 0.12 0.56 -0.75 4.39 4.51 3h3xR1 THR 7 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 3h3xR1 THR 7 HG23 0.12 0.04 -0.05 -0.04 1.22 1.30 3h3xR1 PRO 8 HA 0.09 0.03 0.40 -0.51 4.44 4.45 3h3xR1 PRO 8 HB2 0.20 -0.16 -0.09 -0.04 2.28 2.18 3h3xR1 PRO 8 HB3 0.13 -0.05 -0.00 -0.04 2.02 2.06 3h3xR1 PRO 8 HG2 0.38 0.16 -0.17 -0.04 2.03 2.36 3h3xR1 PRO 8 HG3 0.18 0.12 0.05 -0.04 2.03 2.33 3h3xR1 PRO 8 HD2 0.41 -0.01 0.17 -0.04 3.68 4.22 3h3xR1 PRO 8 HD3 0.23 0.29 0.26 -0.04 3.65 4.39 3h3xR1 GLN 9 H 0.06 0.17 0.09 -0.55 8.47 8.24 3h3xR1 GLN 9 HA 0.07 -0.04 0.49 -0.75 4.36 4.14 3h3xR1 GLN 9 HB2 0.05 0.12 -0.37 -0.04 2.15 1.92 3h3xR1 GLN 9 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 3h3xR1 GLN 9 HG2 0.05 0.13 -0.08 -0.04 2.40 2.46 3h3xR1 GLN 9 HG3 0.05 -0.09 0.08 -0.04 2.39 2.38 3h3xR1 GLN 9 HE21 0.02 -0.11 -0.00 -0.04 6.97 6.83 3h3xR1 GLN 9 HE22 0.03 0.29 0.05 -0.04 7.69 8.02 3h3xR1 SER 10 H 0.07 0.61 0.23 -0.55 8.46 8.81 3h3xR1 SER 10 HA 0.05 0.07 0.47 -0.75 4.49 4.33 3h3xR1 SER 10 HB2 0.07 -0.11 0.22 -0.04 3.95 4.08 3h3xR1 SER 10 HB3 0.05 0.29 0.09 -0.04 3.93 4.31 3h3xR1 THR 11 H 0.08 0.11 0.14 -0.55 8.28 8.05 3h3xR1 THR 11 HA 0.05 0.33 0.78 -0.75 4.39 4.79 3h3xR1 THR 11 HB 0.02 -0.02 0.18 -0.04 4.32 4.47 3h3xR1 THR 11 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 3h3xR1 PHE 12 H 0.21 0.10 -0.14 -0.55 8.34 7.95 3h3xR1 PHE 12 HA 0.01 0.05 0.25 -0.75 4.62 4.17 3h3xR1 PHE 12 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 3h3xR1 PHE 12 HB3 0.02 -0.01 -0.00 -0.04 3.06 3.02 3h3xR1 PHE 12 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.06 3h3xR1 PHE 12 HE2 0.01 0.05 -0.29 -0.04 7.38 7.12 3h3xR1 PHE 12 HZ 0.01 0.12 -0.13 -0.04 7.32 7.28 3h3xR1 THR 13 H -0.47 0.21 0.20 -0.55 8.28 7.67 3h3xR1 THR 13 HA -0.30 0.22 0.69 -0.75 4.39 4.25 3h3xR1 THR 13 HB -0.20 -0.02 0.22 -0.04 4.32 4.28 3h3xR1 THR 13 HG23 -0.11 0.02 0.09 -0.04 1.22 1.18 3h3xR1 GLY 14 H -0.32 0.51 0.24 -0.55 8.43 8.31 3h3xR1 GLY 14 HA2 -0.16 0.02 0.36 -0.51 4.01 3.72 3h3xR1 GLY 14 HA3 -0.37 0.13 0.60 -0.51 4.01 3.86 3h3xR1 PRO 15 HA 0.13 0.27 0.96 -0.51 4.44 5.29 3h3xR1 PRO 15 HB2 0.06 0.02 -0.03 -0.04 2.28 2.28 3h3xR1 PRO 15 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 3h3xR1 PRO 15 HG2 0.08 0.03 0.10 -0.04 2.03 2.21 3h3xR1 PRO 15 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 3h3xR1 PRO 15 HD2 0.05 0.12 0.28 -0.04 3.68 4.08 3h3xR1 PRO 15 HD3 0.00 0.10 0.19 -0.04 3.65 3.91 3h3xR1 ILE 16 H 0.14 0.64 0.35 -0.55 8.25 8.83 3h3xR1 ILE 16 HA 0.08 0.12 0.53 -0.75 4.18 4.16 3h3xR1 ILE 16 HB 0.09 -0.05 0.05 -0.04 1.89 1.95 3h3xR1 ILE 16 HG12 -0.09 0.09 0.03 -0.04 1.49 1.47 3h3xR1 ILE 16 HG13 0.24 -0.04 -0.51 -0.04 1.21 0.87 3h3xR1 ILE 16 HG23 0.02 0.00 -0.17 -0.04 0.93 0.73 3h3xR1 ILE 16 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 3h3xR1 VAL 17 H 0.05 0.23 0.13 -0.55 8.24 8.09 3h3xR1 VAL 17 HA 0.07 0.33 1.10 -0.75 4.13 4.88 3h3xR1 VAL 17 HB 0.05 -0.01 0.11 -0.04 2.12 2.22 3h3xR1 VAL 17 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 3h3xR1 VAL 17 HG23 0.03 -0.02 -0.10 -0.04 0.95 0.82 3h3xR1 VAL 18 H 0.08 0.69 0.26 -0.55 8.24 8.72 3h3xR1 VAL 18 HA 0.08 0.19 0.85 -0.75 4.13 4.51 3h3xR1 VAL 18 HB 0.08 -0.08 0.15 -0.04 2.12 2.22 3h3xR1 VAL 18 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 3h3xR1 VAL 18 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 3h3xR1 ASP 19 H 0.08 0.34 -0.07 -0.55 8.40 8.20 3h3xR1 ASP 19 HA 0.10 0.06 0.64 -0.75 4.63 4.67 3h3xR1 ASP 19 HB2 0.10 -0.02 -0.15 -0.04 2.71 2.59 3h3xR1 ASP 19 HB3 0.08 0.01 0.02 -0.04 2.70 2.78 3h3xR1 PRO 20 HA 0.11 0.13 0.40 -0.51 4.44 4.57 3h3xR1 PRO 20 HB2 0.08 0.11 -0.24 -0.04 2.28 2.19 3h3xR1 PRO 20 HB3 0.12 -0.02 0.04 -0.04 2.02 2.12 3h3xR1 PRO 20 HG2 0.05 0.01 -0.00 -0.04 2.03 2.05 3h3xR1 PRO 20 HG3 0.07 0.02 0.04 -0.04 2.03 2.12 3h3xR1 PRO 20 HD2 0.06 0.11 0.20 -0.04 3.68 4.01 3h3xR1 PRO 20 HD3 0.07 0.09 0.31 -0.04 3.65 4.08 3h3xR1 ILE 21 H 0.09 0.43 0.20 -0.55 8.25 8.43 3h3xR1 ILE 21 HA 0.05 0.09 0.70 -0.75 4.18 4.27 3h3xR1 ILE 21 HB 0.08 -0.11 0.13 -0.04 1.89 1.96 3h3xR1 ILE 21 HG12 0.08 0.10 -0.05 -0.04 1.49 1.57 3h3xR1 ILE 21 HG13 0.06 -0.07 -0.13 -0.04 1.21 1.03 3h3xR1 ILE 21 HG23 0.03 0.03 -0.19 -0.04 0.93 0.76 3h3xR1 ILE 21 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.82 3h3xR1 THR 22 H 0.06 0.17 -0.01 -0.55 8.28 7.95 3h3xR1 THR 22 HA 0.05 0.08 0.62 -0.75 4.39 4.39 3h3xR1 THR 22 HB 0.02 -0.06 0.13 -0.04 4.32 4.36 3h3xR1 THR 22 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18 3h3xR1 ARG 23 H 0.03 0.09 0.15 -0.55 8.46 8.17 3h3xR1 ARG 23 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 3h3xR1 ARG 23 HB2 -0.10 0.03 -0.22 -0.04 1.90 1.57 3h3xR1 ARG 23 HB3 -0.31 0.12 0.34 -0.04 1.80 1.92 3h3xR1 ARG 23 HG2 -0.03 0.08 0.19 -0.04 1.67 1.87 3h3xR1 ARG 23 HG3 -0.01 -0.13 0.07 -0.04 1.67 1.55 3h3xR1 ARG 23 HD2 -0.05 0.14 0.01 -0.04 3.22 3.27 3h3xR1 ARG 23 HD3 0.03 -0.04 0.04 -0.04 3.22 3.21 3h3xR1 ILE 24 H 0.06 0.16 -0.16 -0.55 8.25 7.76 3h3xR1 ILE 24 HA 0.13 0.16 0.34 -0.75 4.18 4.06 3h3xR1 ILE 24 HB 0.13 0.09 -0.02 -0.04 1.89 2.05 3h3xR1 ILE 24 HG12 0.10 0.12 -0.37 -0.04 1.49 1.30 3h3xR1 ILE 24 HG13 0.05 -0.10 -0.65 -0.04 1.21 0.46 3h3xR1 ILE 24 HG23 0.26 0.04 -0.22 -0.04 0.93 0.97 3h3xR1 ILE 24 HD13 0.09 -0.05 -0.23 -0.04 0.88 0.65 3h3xR1 GLU 25 H 0.10 0.45 0.19 -0.55 8.60 8.80 3h3xR1 GLU 25 HA 0.03 0.14 0.88 -0.75 4.29 4.58 3h3xR1 GLU 25 HB2 0.09 0.09 0.16 -0.04 2.09 2.38 3h3xR1 GLU 25 HB3 0.09 -0.11 0.30 -0.04 1.99 2.23 3h3xR1 GLU 25 HG2 0.05 0.11 0.11 -0.04 2.34 2.57 3h3xR1 GLU 25 HG3 0.09 -0.16 0.09 -0.04 2.34 2.32 3h3xR1 GLY 26 H -0.10 0.24 0.11 -0.55 8.43 8.14 3h3xR1 GLY 26 HA2 -0.23 0.08 0.27 -0.51 4.01 3.62 3h3xR1 GLY 26 HA3 -0.00 -0.18 0.30 -0.51 4.01 3.62 3h3xR1 HIS 27 H 0.13 0.08 0.10 -0.55 8.41 8.17 3h3xR1 HIS 27 HA 0.10 0.26 0.79 -0.75 4.63 5.03 3h3xR1 HIS 27 HB2 0.12 -0.13 0.03 -0.04 3.26 3.24 3h3xR1 HIS 27 HB3 0.11 0.11 -0.06 -0.04 3.20 3.32 3h3xR1 HIS 27 HD2 0.05 -0.06 -0.06 -0.04 6.97 6.85 3h3xR1 HIS 27 HE1 0.04 0.05 -0.06 -0.04 7.75 7.73 3h3xR1 LEU 28 H 0.15 0.33 0.26 -0.55 8.37 8.56 3h3xR1 LEU 28 HA 0.19 0.19 1.01 -0.75 4.35 4.99 3h3xR1 LEU 28 HB2 0.13 -0.08 -0.20 -0.04 1.64 1.44 3h3xR1 LEU 28 HB3 0.11 0.03 0.02 -0.04 1.64 1.76 3h3xR1 LEU 28 HG 0.11 0.03 -0.35 -0.04 1.64 1.39 3h3xR1 LEU 28 HD13 0.14 0.01 -0.16 -0.04 0.93 0.87 3h3xR1 LEU 28 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 3h3xR1 ARG 29 H 0.19 0.83 0.38 -0.55 8.46 9.30 3h3xR1 ARG 29 HA 0.12 0.24 0.92 -0.75 4.34 4.87 3h3xR1 ARG 29 HB2 0.16 -0.04 0.04 -0.04 1.90 2.01 3h3xR1 ARG 29 HB3 0.19 0.10 0.19 -0.04 1.80 2.24 3h3xR1 ARG 29 HG2 0.12 -0.00 -0.31 -0.04 1.67 1.44 3h3xR1 ARG 29 HG3 0.11 0.01 -0.11 -0.04 1.67 1.63 3h3xR1 ARG 29 HD2 0.16 -0.02 -0.05 -0.04 3.22 3.27 3h3xR1 ARG 29 HD3 0.17 -0.02 -0.05 -0.04 3.22 3.28 3h3xR1 ILE 30 H 0.10 0.64 0.28 -0.55 8.25 8.73 3h3xR1 ILE 30 HA 0.12 0.30 1.13 -0.75 4.18 4.98 3h3xR1 ILE 30 HB 0.08 -0.03 0.17 -0.04 1.89 2.06 3h3xR1 ILE 30 HG12 0.08 -0.10 -0.25 -0.04 1.49 1.18 3h3xR1 ILE 30 HG13 0.05 0.00 -0.06 -0.04 1.21 1.17 3h3xR1 ILE 30 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 3h3xR1 ILE 30 HD13 0.07 0.02 0.03 -0.04 0.88 0.96 3h3xR1 MET 31 H 0.18 0.52 0.33 -0.55 8.47 8.95 3h3xR1 MET 31 HA 0.11 0.29 1.11 -0.75 4.52 5.27 3h3xR1 MET 31 HB2 0.09 -0.04 0.04 -0.04 2.15 2.20 3h3xR1 MET 31 HB3 -0.01 0.02 0.03 -0.04 2.03 2.03 3h3xR1 MET 31 HG2 -0.07 0.00 -0.08 -0.04 2.63 2.45 3h3xR1 MET 31 HG3 0.05 0.01 -0.26 -0.04 2.56 2.32 3h3xR1 MET 31 HE3 -0.27 0.00 -0.08 -0.04 2.10 1.71 3h3xR1 VAL 32 H 0.15 0.60 0.36 -0.55 8.24 8.80 3h3xR1 VAL 32 HA 0.29 0.21 0.99 -0.75 4.13 4.86 3h3xR1 VAL 32 HB 0.11 0.10 0.05 -0.04 2.12 2.35 3h3xR1 VAL 32 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 3h3xR1 VAL 32 HG23 0.12 -0.01 -0.04 -0.04 0.95 0.98 3h3xR1 GLU 33 H 0.28 0.42 0.20 -0.55 8.60 8.96 3h3xR1 GLU 33 HA 0.14 0.15 0.87 -0.75 4.29 4.69 3h3xR1 GLU 33 HB2 0.24 -0.04 0.11 -0.04 2.09 2.36 3h3xR1 GLU 33 HB3 0.10 0.04 -0.05 -0.04 1.99 2.04 3h3xR1 GLU 33 HG2 0.20 -0.02 -0.11 -0.04 2.34 2.36 3h3xR1 GLU 33 HG3 0.15 0.01 -0.05 -0.04 2.34 2.41 3h3xR1 VAL 34 H 0.09 0.67 0.25 -0.55 8.24 8.70 3h3xR1 VAL 34 HA 0.08 0.23 1.01 -0.75 4.13 4.69 3h3xR1 VAL 34 HB 0.25 -0.08 -0.06 -0.04 2.12 2.19 3h3xR1 VAL 34 HG13 0.17 0.01 -0.39 -0.04 0.97 0.72 3h3xR1 VAL 34 HG23 0.21 0.00 -0.27 -0.04 0.95 0.85 3h3xR1 GLU 35 H 0.03 0.86 0.27 -0.55 8.60 9.21 3h3xR1 GLU 35 HA -0.05 0.03 0.84 -0.75 4.29 4.36 3h3xR1 GLU 35 HB2 -0.01 -0.03 -0.09 -0.04 2.09 1.92 3h3xR1 GLU 35 HB3 -0.00 0.06 0.08 -0.04 1.99 2.10 3h3xR1 GLU 35 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 3h3xR1 GLU 35 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.28 3h3xR1 ASN 36 H -0.04 0.10 -0.02 -0.55 8.53 8.03 3h3xR1 ASN 36 HA 0.01 0.13 0.09 -0.75 4.76 4.23 3h3xR1 ASN 36 HB2 0.01 0.07 0.05 -0.04 2.88 2.97 3h3xR1 ASN 36 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 3h3xR1 ASN 36 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 3h3xR1 ASN 36 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 3h3xR1 GLY 37 H 0.09 0.56 -0.39 -0.55 8.43 8.14 3h3xR1 GLY 37 HA2 0.14 -0.14 0.16 -0.51 4.01 3.65 3h3xR1 GLY 37 HA3 0.08 0.32 0.09 -0.51 4.01 3.99 3h3xR1 LYS 38 H 0.04 0.47 -0.64 -0.55 8.42 7.74 3h3xR1 LYS 38 HA 0.04 0.37 0.92 -0.75 4.32 4.90 3h3xR1 LYS 38 HB2 0.01 0.02 0.00 -0.04 1.87 1.86 3h3xR1 LYS 38 HB3 0.01 -0.01 -0.09 -0.04 1.79 1.65 3h3xR1 LYS 38 HG2 0.01 0.05 -0.11 -0.04 1.46 1.36 3h3xR1 LYS 38 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 3h3xR1 LYS 38 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.55 3h3xR1 LYS 38 HD3 -0.02 0.11 -0.00 -0.04 1.68 1.72 3h3xR1 LYS 38 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3h3xR1 LYS 38 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.88 3h3xR1 VAL 39 H 0.03 0.62 0.10 -0.55 8.24 8.45 3h3xR1 VAL 39 HA 0.06 0.08 0.74 -0.75 4.13 4.26 3h3xR1 VAL 39 HB 0.02 0.07 0.23 -0.04 2.12 2.40 3h3xR1 VAL 39 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3h3xR1 VAL 39 HG23 0.07 0.02 -0.04 -0.04 0.95 0.96 3h3xR1 LYS 40 H 0.03 0.51 0.41 -0.55 8.42 8.82 3h3xR1 LYS 40 HA -0.02 0.20 1.00 -0.75 4.32 4.74 3h3xR1 LYS 40 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 3h3xR1 LYS 40 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 3h3xR1 LYS 40 HG2 0.03 0.00 -0.24 -0.04 1.46 1.21 3h3xR1 LYS 40 HG3 0.02 -0.01 -0.24 -0.04 1.46 1.19 3h3xR1 LYS 40 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 3h3xR1 LYS 40 HD3 0.00 -0.00 -0.11 -0.04 1.68 1.53 3h3xR1 LYS 40 HE2 0.04 -0.03 -0.15 -0.04 2.99 2.80 3h3xR1 LYS 40 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 3h3xR1 ASP 41 H 0.00 0.39 0.29 -0.55 8.40 8.53 3h3xR1 ASP 41 HA -0.24 0.17 0.55 -0.75 4.63 4.35 3h3xR1 ASP 41 HB2 -0.05 0.03 -0.23 -0.04 2.71 2.42 3h3xR1 ASP 41 HB3 -0.00 -0.10 -0.01 -0.04 2.70 2.54 3h3xR1 ALA 42 H -0.82 0.27 0.21 -0.55 8.40 7.52 3h3xR1 ALA 42 HA -0.01 0.23 1.00 -0.75 4.34 4.81 3h3xR1 ALA 42 HB3 -0.12 0.04 -0.04 -0.04 1.41 1.25 3h3xR1 TRP 43 H 0.20 0.69 0.38 -0.55 7.97 8.70 3h3xR1 TRP 43 HA -0.20 0.09 0.77 -0.75 4.62 4.52 3h3xR1 TRP 43 HB2 -0.24 -0.07 0.08 -0.04 3.23 2.96 3h3xR1 TRP 43 HB3 -0.66 0.04 -0.04 -0.04 3.23 2.52 3h3xR1 TRP 43 HD1 -1.87 0.01 0.01 -0.04 7.22 5.32 3h3xR1 TRP 43 HE1 -0.28 0.05 0.01 -0.04 10.20 9.94 3h3xR1 TRP 43 HE3 -0.11 0.15 -0.39 -0.04 7.59 7.20 3h3xR1 TRP 43 HZ2 -0.10 0.02 -0.04 -0.04 7.44 7.27 3h3xR1 TRP 43 HZ3 -0.06 -0.09 -0.33 -0.04 7.13 6.61 3h3xR1 TRP 43 HH2 -0.06 -0.00 -0.10 -0.04 7.19 6.98 3h3xR1 SER 44 H 0.24 0.20 0.11 -0.55 8.46 8.46 3h3xR1 SER 44 HA 0.14 0.17 1.02 -0.75 4.49 5.05 3h3xR1 SER 44 HB2 0.03 -0.07 -0.02 -0.04 3.95 3.85 3h3xR1 SER 44 HB3 0.09 0.11 0.07 -0.04 3.93 4.16 3h3xR1 SER 45 H 0.18 0.76 0.31 -0.55 8.46 9.17 3h3xR1 SER 45 HA 0.21 0.20 1.08 -0.75 4.49 5.23 3h3xR1 SER 45 HB2 0.25 -0.03 -0.02 -0.04 3.95 4.10 3h3xR1 SER 45 HB3 0.21 -0.04 0.19 -0.04 3.93 4.25 3h3xR1 SER 46 H 0.18 0.15 0.32 -0.55 8.46 8.56 3h3xR1 SER 46 HA 0.27 0.20 0.85 -0.75 4.49 5.06 3h3xR1 SER 46 HB2 0.31 -0.25 0.28 -0.04 3.95 4.25 3h3xR1 SER 46 HB3 0.33 -0.00 0.13 -0.04 3.93 4.34 3h3xR1 GLN 47 H 0.35 0.57 0.36 -0.55 8.47 9.21 3h3xR1 GLN 47 HA 0.57 0.16 0.46 -0.75 4.36 4.80 3h3xR1 GLN 47 HB2 0.28 -0.03 -0.11 -0.04 2.15 2.24 3h3xR1 GLN 47 HB3 0.21 -0.01 0.06 -0.04 2.02 2.25 3h3xR1 GLN 47 HG2 0.30 0.20 -0.19 -0.04 2.40 2.67 3h3xR1 GLN 47 HG3 0.22 -0.02 -0.19 -0.04 2.39 2.36 3h3xR1 GLN 47 HE21 0.49 -0.08 -0.09 -0.04 6.97 7.24 3h3xR1 GLN 47 HE22 0.40 0.09 -0.28 -0.04 7.69 7.86 3h3xR1 LEU 48 H 0.35 0.13 0.01 -0.55 8.37 8.32 3h3xR1 LEU 48 HA -0.08 0.22 0.86 -0.75 4.35 4.60 3h3xR1 LEU 48 HB2 -0.01 0.08 -0.11 -0.04 1.64 1.56 3h3xR1 LEU 48 HB3 0.16 -0.13 0.02 -0.04 1.64 1.64 3h3xR1 LEU 48 HG -0.10 -0.04 -0.52 -0.04 1.64 0.93 3h3xR1 LEU 48 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 3h3xR1 LEU 48 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.80 3h3xR1 PHE 49 H -0.49 0.30 0.11 -0.55 8.34 7.71 3h3xR1 PHE 49 HA -0.41 0.10 0.90 -0.75 4.62 4.45 3h3xR1 PHE 49 HB2 -2.64 0.03 -0.07 -0.04 3.15 0.43 3h3xR1 PHE 49 HB3 -1.68 0.03 0.05 -0.04 3.06 1.42 3h3xR1 PHE 49 HD2 -0.25 0.05 -0.10 -0.04 7.28 6.94 3h3xR1 PHE 49 HE2 0.10 0.08 -0.06 -0.04 7.38 7.46 3h3xR1 PHE 49 HZ 0.11 0.02 -0.02 -0.04 7.32 7.39 3h3xR1 ARG 50 H -0.72 -0.01 0.07 -0.55 8.46 7.24 3h3xR1 ARG 50 HA -0.38 0.32 1.05 -0.75 4.34 4.58 3h3xR1 ARG 50 HB2 -0.25 -0.14 0.07 -0.04 1.90 1.54 3h3xR1 ARG 50 HB3 -0.20 0.07 -0.07 -0.04 1.80 1.55 3h3xR1 ARG 50 HG2 -0.13 0.08 -0.03 -0.04 1.67 1.55 3h3xR1 ARG 50 HG3 -0.16 -0.07 -0.29 -0.04 1.67 1.11 3h3xR1 ARG 50 HD2 -0.06 0.06 -0.05 -0.04 3.22 3.14 3h3xR1 ARG 50 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 3h3xR1 GLY 51 H -0.93 -0.01 0.13 -0.55 8.43 7.07 3h3xR1 GLY 51 HA2 -0.39 0.07 0.34 -0.51 4.01 3.53 3h3xR1 GLY 51 HA3 -0.31 0.17 0.48 -0.51 4.01 3.84 3h3xR1 LEU 52 H -0.13 0.35 0.09 -0.55 8.37 8.14 3h3xR1 LEU 52 HA -0.05 0.09 0.40 -0.75 4.35 4.05 3h3xR1 LEU 52 HB2 0.00 0.04 0.08 -0.04 1.64 1.71 3h3xR1 LEU 52 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 3h3xR1 LEU 52 HG -0.06 -0.11 0.02 -0.04 1.64 1.46 3h3xR1 LEU 52 HD13 -0.04 0.04 -0.14 -0.04 0.93 0.75 3h3xR1 LEU 52 HD23 0.00 0.02 -0.15 -0.04 0.89 0.73 3h3xR1 GLU 53 H 0.08 0.18 -0.08 -0.55 8.60 8.24 3h3xR1 GLU 53 HA 0.07 0.05 0.42 -0.75 4.29 4.07 3h3xR1 GLU 53 HB2 0.15 -0.04 0.10 -0.04 2.09 2.26 3h3xR1 GLU 53 HB3 0.13 0.14 0.10 -0.04 1.99 2.32 3h3xR1 GLU 53 HG2 0.18 0.15 0.19 -0.04 2.34 2.82 3h3xR1 GLU 53 HG3 0.19 -0.11 0.09 -0.04 2.34 2.47 3h3xR1 ILE 54 H 0.08 0.06 -0.26 -0.55 8.25 7.58 3h3xR1 ILE 54 HA 0.06 0.07 0.46 -0.75 4.18 4.01 3h3xR1 ILE 54 HB 0.07 0.11 0.18 -0.04 1.89 2.21 3h3xR1 ILE 54 HG12 0.13 0.08 0.12 -0.04 1.49 1.78 3h3xR1 ILE 54 HG13 0.19 -0.13 0.10 -0.04 1.21 1.33 3h3xR1 ILE 54 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 3h3xR1 ILE 54 HD13 0.28 -0.00 0.06 -0.04 0.88 1.17 3h3xR1 ILE 55 H -0.03 0.44 -0.05 -0.55 8.25 8.06 3h3xR1 ILE 55 HA -0.06 0.04 0.34 -0.75 4.18 3.74 3h3xR1 ILE 55 HB -0.07 0.01 0.14 -0.04 1.89 1.93 3h3xR1 ILE 55 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 3h3xR1 ILE 55 HG13 -0.02 0.02 0.06 -0.04 1.21 1.22 3h3xR1 ILE 55 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3h3xR1 ILE 55 HD13 -0.02 -0.03 -0.16 -0.04 0.88 0.63 3h3xR1 LEU 56 H -0.15 0.45 -0.28 -0.55 8.37 7.85 3h3xR1 LEU 56 HA -0.44 -0.02 0.34 -0.75 4.35 3.47 3h3xR1 LEU 56 HB2 -0.14 0.16 0.04 -0.04 1.64 1.66 3h3xR1 LEU 56 HB3 -0.25 -0.12 -0.07 -0.04 1.64 1.16 3h3xR1 LEU 56 HG -0.33 0.12 -0.06 -0.04 1.64 1.32 3h3xR1 LEU 56 HD13 -0.69 -0.04 -0.14 -0.04 0.93 0.03 3h3xR1 LEU 56 HD23 -0.54 -0.02 -0.07 -0.04 0.89 0.21 3h3xR1 LYS 57 H -0.05 0.39 -0.32 -0.55 8.42 7.89 3h3xR1 LYS 57 HA 0.00 -0.05 0.24 -0.75 4.32 3.75 3h3xR1 LYS 57 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 3h3xR1 LYS 57 HB3 -0.00 0.03 0.13 -0.04 1.79 1.92 3h3xR1 LYS 57 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.33 3h3xR1 LYS 57 HG3 0.03 0.10 0.00 -0.04 1.46 1.55 3h3xR1 LYS 57 HD2 0.04 0.01 0.07 -0.04 1.69 1.76 3h3xR1 LYS 57 HD3 0.02 -0.05 0.04 -0.04 1.68 1.66 3h3xR1 LYS 57 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 3h3xR1 LYS 57 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3h3xR1 GLY 58 H 0.00 0.65 0.33 -0.55 8.43 8.86 3h3xR1 GLY 58 HA2 0.00 -0.00 0.39 -0.51 4.01 3.89 3h3xR1 GLY 58 HA3 -0.01 0.07 0.64 -0.51 4.01 4.19 3h3xR1 ARG 59 H -0.06 0.51 -0.09 -0.55 8.46 8.26 3h3xR1 ARG 59 HA -0.03 0.12 0.61 -0.75 4.34 4.29 3h3xR1 ARG 59 HB2 -0.20 0.14 0.07 -0.04 1.90 1.87 3h3xR1 ARG 59 HB3 -0.10 -0.17 0.10 -0.04 1.80 1.58 3h3xR1 ARG 59 HG2 -0.09 -0.07 -0.06 -0.04 1.67 1.41 3h3xR1 ARG 59 HG3 -0.15 0.23 -0.21 -0.04 1.67 1.50 3h3xR1 ARG 59 HD2 -0.73 -0.07 -0.06 -0.04 3.22 2.33 3h3xR1 ARG 59 HD3 -0.40 -0.14 -0.04 -0.04 3.22 2.60 3h3xR1 ASP 60 H 0.02 0.11 0.16 -0.55 8.40 8.14 3h3xR1 ASP 60 HA 0.05 0.28 0.64 -0.75 4.63 4.84 3h3xR1 ASP 60 HB2 0.06 0.11 0.18 -0.04 2.71 3.01 3h3xR1 ASP 60 HB3 0.08 -0.12 0.19 -0.04 2.70 2.81 3h3xR1 PRO 61 HA 0.04 0.05 0.38 -0.51 4.44 4.40 3h3xR1 PRO 61 HB2 0.07 0.02 -0.04 -0.04 2.28 2.28 3h3xR1 PRO 61 HB3 0.08 0.01 -0.01 -0.04 2.02 2.05 3h3xR1 PRO 61 HG2 0.09 0.10 -0.15 -0.04 2.03 2.03 3h3xR1 PRO 61 HG3 0.08 0.03 -0.18 -0.04 2.03 1.91 3h3xR1 PRO 61 HD2 0.09 0.14 0.24 -0.04 3.68 4.11 3h3xR1 PRO 61 HD3 0.06 0.29 0.38 -0.04 3.65 4.33 3h3xR1 ARG 62 H 0.11 0.14 -0.35 -0.55 8.46 7.81 3h3xR1 ARG 62 HA 0.01 0.06 0.41 -0.75 4.34 4.07 3h3xR1 ARG 62 HB2 0.15 0.01 0.01 -0.04 1.90 2.03 3h3xR1 ARG 62 HB3 0.15 0.02 0.01 -0.04 1.80 1.94 3h3xR1 ARG 62 HG2 0.25 -0.02 -0.01 -0.04 1.67 1.85 3h3xR1 ARG 62 HG3 0.30 -0.01 -0.02 -0.04 1.67 1.91 3h3xR1 ARG 62 HD2 0.33 0.00 -0.01 -0.04 3.22 3.50 3h3xR1 ARG 62 HD3 0.58 0.03 -0.02 -0.04 3.22 3.77 3h3xR1 ASP 63 H 0.08 0.50 -0.25 -0.55 8.40 8.19 3h3xR1 ASP 63 HA 0.26 0.09 0.49 -0.75 4.63 4.72 3h3xR1 ASP 63 HB2 0.12 0.19 0.07 -0.04 2.71 3.05 3h3xR1 ASP 63 HB3 0.43 -0.03 0.00 -0.04 2.70 3.07 3h3xR1 ALA 64 H -0.03 0.38 -0.33 -0.55 8.40 7.88 3h3xR1 ALA 64 HA -0.21 0.05 0.24 -0.75 4.34 3.67 3h3xR1 ALA 64 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 3h3xR1 GLN 65 H -0.14 0.26 -0.25 -0.55 8.47 7.80 3h3xR1 GLN 65 HA -0.07 -0.01 0.28 -0.75 4.36 3.82 3h3xR1 GLN 65 HB2 -0.22 -0.05 0.08 -0.04 2.15 1.91 3h3xR1 GLN 65 HB3 -0.17 -0.01 -0.02 -0.04 2.02 1.78 3h3xR1 GLN 65 HG2 -0.34 0.12 -0.05 -0.04 2.40 2.09 3h3xR1 GLN 65 HG3 -1.02 0.00 -0.11 -0.04 2.39 1.23 3h3xR1 GLN 65 HE21 -0.13 0.52 -0.11 -0.04 6.97 7.22 3h3xR1 GLN 65 HE22 -0.20 0.02 -0.03 -0.04 7.69 7.44 3h3xR1 HIS 66 H -0.20 0.38 -0.33 -0.55 8.41 7.72 3h3xR1 HIS 66 HA -0.08 0.05 0.53 -0.75 4.63 4.38 3h3xR1 HIS 66 HB2 -0.07 0.13 0.10 -0.04 3.26 3.37 3h3xR1 HIS 66 HB3 -0.14 0.00 0.04 -0.04 3.20 3.05 3h3xR1 HIS 66 HD2 0.01 -0.00 0.04 -0.04 6.97 6.98 3h3xR1 HIS 66 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 3h3xR1 PHE 67 H 0.23 0.42 -0.07 -0.55 8.34 8.36 3h3xR1 PHE 67 HA -0.06 0.10 0.60 -0.75 4.62 4.51 3h3xR1 PHE 67 HB2 -0.16 0.08 0.07 -0.04 3.15 3.11 3h3xR1 PHE 67 HB3 -0.12 -0.04 -0.12 -0.04 3.06 2.74 3h3xR1 PHE 67 HD2 -0.06 0.07 -0.11 -0.04 7.28 7.14 3h3xR1 PHE 67 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 3h3xR1 PHE 67 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 3h3xR1 THR 68 H -0.00 0.75 -0.00 -0.55 8.28 8.48 3h3xR1 THR 68 HA -0.07 0.06 0.26 -0.75 4.39 3.88 3h3xR1 THR 68 HB 0.06 -0.07 -0.06 -0.04 4.32 4.22 3h3xR1 THR 68 HG23 -0.25 0.04 -0.10 -0.04 1.22 0.86 3h3xR1 GLN 69 H -0.03 0.56 -0.34 -0.55 8.47 8.12 3h3xR1 GLN 69 HA 0.07 -0.20 0.37 -0.75 4.36 3.86 3h3xR1 GLN 69 HB2 -0.03 0.09 0.16 -0.04 2.15 2.32 3h3xR1 GLN 69 HB3 -0.18 0.20 0.04 -0.04 2.02 2.04 3h3xR1 GLN 69 HG2 -0.40 0.09 -0.02 -0.04 2.40 2.03 3h3xR1 GLN 69 HG3 0.09 -0.21 0.20 -0.04 2.39 2.42 3h3xR1 GLN 69 HE21 0.15 0.56 0.06 -0.04 6.97 7.70 3h3xR1 GLN 69 HE22 0.02 0.10 0.04 -0.04 7.69 7.81 3h3xR1 ARG 70 H -0.13 0.37 -0.61 -0.55 8.46 7.53 3h3xR1 ARG 70 HA -0.11 0.04 0.48 -0.75 4.34 4.00 3h3xR1 ARG 70 HB2 -0.09 0.26 0.09 -0.04 1.90 2.11 3h3xR1 ARG 70 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 3h3xR1 ARG 70 HG2 -0.08 -0.00 0.00 -0.04 1.67 1.55 3h3xR1 ARG 70 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 3h3xR1 ARG 70 HD2 -0.50 -0.23 -0.25 -0.04 3.22 2.19 3h3xR1 ARG 70 HD3 -0.21 0.35 0.07 -0.04 3.22 3.40 3h3xR1 ALA 71 H -0.10 0.68 -0.42 -0.55 8.40 8.01 3h3xR1 ALA 71 HA -0.04 0.01 0.51 -0.75 4.34 4.06 3h3xR1 ALA 71 HB3 -0.40 -0.01 0.06 -0.04 1.41 1.02 3h3xR1 CYS 72 H 0.11 0.49 -0.33 -0.55 8.50 8.23 3h3xR1 CYS 72 HA 0.13 0.03 0.37 -0.75 4.58 4.35 3h3xR1 CYS 72 HB2 0.19 0.11 -0.39 -0.04 2.97 2.83 3h3xR1 CYS 72 HB3 0.27 0.07 -0.15 -0.04 2.97 3.12 3h3xR1 GLY 73 H 0.12 0.13 0.07 -0.55 8.43 8.20 3h3xR1 GLY 73 HA2 0.13 0.18 0.80 -0.51 4.01 4.62 3h3xR1 GLY 73 HA3 -0.02 0.11 0.30 -0.51 4.01 3.88 3h3xR1 MET 74 H 0.11 -0.04 -0.05 -0.55 8.47 7.94 3h3xR1 MET 74 HA 0.09 0.25 0.75 -0.75 4.52 4.85 3h3xR1 MET 74 HB2 0.09 -0.01 0.09 -0.04 2.15 2.28 3h3xR1 MET 74 HB3 0.11 -0.12 0.11 -0.04 2.03 2.10 3h3xR1 MET 74 HG2 0.13 0.03 -0.17 -0.04 2.63 2.58 3h3xR1 MET 74 HG3 0.12 0.06 0.02 -0.04 2.56 2.72 3h3xR1 MET 74 HE3 0.07 -0.00 -0.11 -0.04 2.10 2.03 3h3xR1 CYS 75 H 0.13 0.02 -0.07 -0.55 8.50 8.04 3h3xR1 CYS 75 HA 0.11 0.23 0.71 -0.75 4.58 4.88 3h3xR1 CYS 75 HB2 0.06 0.00 0.16 -0.04 2.97 3.15 3h3xR1 CYS 75 HB3 0.09 0.05 0.09 -0.04 2.97 3.16 3h3xR1 THR 76 H 0.13 0.38 -1.01 -0.55 8.28 7.22 3h3xR1 THR 76 HA 0.28 0.29 0.53 -0.75 4.39 4.74 3h3xR1 THR 76 HB 0.06 0.27 0.10 -0.04 4.32 4.70 3h3xR1 THR 76 HG23 0.08 0.03 -0.07 -0.04 1.22 1.22 3h3xR1 TYR 77 H 0.30 0.16 0.20 -0.55 8.29 8.40 3h3xR1 TYR 77 HA 0.11 0.01 0.46 -0.75 4.56 4.39 3h3xR1 TYR 77 HB2 0.13 -0.02 -0.04 -0.04 3.06 3.08 3h3xR1 TYR 77 HB3 0.09 0.35 0.20 -0.04 2.98 3.59 3h3xR1 TYR 77 HD2 0.13 0.02 -0.04 -0.04 7.15 7.23 3h3xR1 TYR 77 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 3h3xR1 VAL 78 H 0.05 0.62 -0.56 -0.55 8.24 7.80 3h3xR1 VAL 78 HA -0.46 0.03 0.04 -0.75 4.13 2.99 3h3xR1 VAL 78 HB -0.21 -0.04 0.05 -0.04 2.12 1.87 3h3xR1 VAL 78 HG13 0.03 0.05 0.07 -0.04 0.97 1.08 3h3xR1 VAL 78 HG23 -0.26 0.10 -0.01 -0.04 0.95 0.74 3h3xR1 HIS 79 H 0.01 0.18 -0.31 -0.55 8.41 7.75 3h3xR1 HIS 79 HA -0.15 0.08 0.39 -0.75 4.63 4.19 3h3xR1 HIS 79 HB2 0.05 0.04 -0.16 -0.04 3.26 3.15 3h3xR1 HIS 79 HB3 0.19 -0.03 -0.32 -0.04 3.20 3.00 3h3xR1 HIS 79 HD2 0.09 0.10 -0.05 -0.04 6.97 7.07 3h3xR1 HIS 79 HE1 0.13 0.01 -0.10 -0.04 7.75 7.75 3h3xR1 ALA 80 H -0.02 0.12 -0.14 -0.55 8.40 7.81 3h3xR1 ALA 80 HA -0.09 0.05 0.57 -0.75 4.34 4.13 3h3xR1 ALA 80 HB3 -0.05 0.04 0.11 -0.04 1.41 1.48 3h3xR1 LEU 81 H -0.49 0.56 -0.18 -0.55 8.37 7.71 3h3xR1 LEU 81 HA -0.31 0.04 0.39 -0.75 4.35 3.72 3h3xR1 LEU 81 HB2 -1.04 -0.00 -0.00 -0.04 1.64 0.55 3h3xR1 LEU 81 HB3 -0.59 0.12 0.05 -0.04 1.64 1.17 3h3xR1 LEU 81 HG -0.29 0.01 -0.31 -0.04 1.64 1.02 3h3xR1 LEU 81 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3h3xR1 LEU 81 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.62 3h3xR1 ALA 82 H -0.39 0.58 -0.12 -0.55 8.40 7.92 3h3xR1 ALA 82 HA -0.36 0.04 0.22 -0.75 4.34 3.48 3h3xR1 ALA 82 HB3 -0.74 0.02 -0.06 -0.04 1.41 0.59 3h3xR1 SER 83 H -0.21 0.57 -0.30 -0.55 8.46 7.97 3h3xR1 SER 83 HA 0.25 0.03 0.49 -0.75 4.49 4.51 3h3xR1 SER 83 HB2 0.02 0.11 0.09 -0.04 3.95 4.14 3h3xR1 SER 83 HB3 0.11 -0.09 -0.12 -0.04 3.93 3.79 3h3xR1 SER 84 H -0.17 0.56 -0.22 -0.55 8.46 8.09 3h3xR1 SER 84 HA -0.16 0.00 0.38 -0.75 4.49 3.96 3h3xR1 SER 84 HB2 -0.20 0.10 0.13 -0.04 3.95 3.93 3h3xR1 SER 84 HB3 -0.19 -0.01 -0.05 -0.04 3.93 3.64 3h3xR1 ARG 85 H -0.20 0.63 -0.10 -0.55 8.46 8.23 3h3xR1 ARG 85 HA -0.17 0.04 0.41 -0.75 4.34 3.87 3h3xR1 ARG 85 HB2 -0.26 0.06 0.15 -0.04 1.90 1.80 3h3xR1 ARG 85 HB3 -0.25 -0.04 0.09 -0.04 1.80 1.57 3h3xR1 ARG 85 HG2 -0.18 -0.02 0.04 -0.04 1.67 1.47 3h3xR1 ARG 85 HG3 -0.21 0.10 0.04 -0.04 1.67 1.56 3h3xR1 ARG 85 HD2 -0.30 -0.02 -0.12 -0.04 3.22 2.74 3h3xR1 ARG 85 HD3 -0.35 0.02 0.08 -0.04 3.22 2.93 3h3xR1 CYS 86 H -0.16 0.39 -0.38 -0.55 8.50 7.81 3h3xR1 CYS 86 HA -0.18 -0.01 -0.17 -0.75 4.58 3.47 3h3xR1 CYS 86 HB2 -0.16 0.03 0.12 -0.04 2.97 2.92 3h3xR1 CYS 86 HB3 -0.00 0.12 0.15 -0.04 2.97 3.19 3h3xR1 VAL 87 H -0.07 0.67 -0.11 -0.55 8.24 8.19 3h3xR1 VAL 87 HA -0.06 0.03 0.45 -0.75 4.13 3.79 3h3xR1 VAL 87 HB -0.17 0.05 0.04 -0.04 2.12 1.99 3h3xR1 VAL 87 HG13 -0.22 -0.02 -0.17 -0.04 0.97 0.53 3h3xR1 VAL 87 HG23 0.05 0.08 -0.02 -0.04 0.95 1.01 3h3xR1 ASP 88 H -0.18 0.63 -0.22 -0.55 8.40 8.08 3h3xR1 ASP 88 HA -0.26 -0.07 0.43 -0.75 4.63 3.98 3h3xR1 ASP 88 HB2 -0.16 0.14 0.21 -0.04 2.71 2.86 3h3xR1 ASP 88 HB3 -0.14 0.12 0.06 -0.04 2.70 2.71 3h3xR1 ASP 89 H -0.12 0.56 -0.21 -0.55 8.40 8.08 3h3xR1 ASP 89 HA -0.07 0.05 0.47 -0.75 4.63 4.33 3h3xR1 ASP 89 HB2 -0.12 0.07 0.18 -0.04 2.71 2.80 3h3xR1 ASP 89 HB3 -0.10 0.03 0.20 -0.04 2.70 2.79 3h3xR1 ALA 90 H -0.06 0.44 -0.11 -0.55 8.40 8.11 3h3xR1 ALA 90 HA -0.01 0.26 0.37 -0.75 4.34 4.21 3h3xR1 ALA 90 HB3 -0.01 -0.04 -0.10 -0.04 1.41 1.22 3h3xR1 VAL 91 H -0.07 0.50 -0.25 -0.55 8.24 7.87 3h3xR1 VAL 91 HA 0.06 0.15 0.77 -0.75 4.13 4.36 3h3xR1 VAL 91 HB 0.24 0.17 0.16 -0.04 2.12 2.65 3h3xR1 VAL 91 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 3h3xR1 VAL 91 HG23 -0.17 0.00 -0.09 -0.04 0.95 0.65 3h3xR1 LYS 92 H -0.02 0.24 -0.43 -0.55 8.42 7.66 3h3xR1 LYS 92 HA -0.01 0.04 0.34 -0.75 4.32 3.95 3h3xR1 LYS 92 HB2 0.03 0.06 0.20 -0.04 1.87 2.12 3h3xR1 LYS 92 HB3 0.01 -0.10 0.17 -0.04 1.79 1.84 3h3xR1 LYS 92 HG2 0.01 0.17 -0.10 -0.04 1.46 1.49 3h3xR1 LYS 92 HG3 0.03 0.04 -0.41 -0.04 1.46 1.08 3h3xR1 LYS 92 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 3h3xR1 LYS 92 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 3h3xR1 LYS 92 HE2 0.00 -0.02 0.07 -0.04 2.99 3.01 3h3xR1 LYS 92 HE3 0.01 0.11 0.08 -0.04 2.99 3.14 3h3xR1 VAL 93 H -0.04 0.41 -0.02 -0.55 8.24 8.04 3h3xR1 VAL 93 HA 0.04 0.17 0.95 -0.75 4.13 4.53 3h3xR1 VAL 93 HB 0.11 0.04 -0.08 -0.04 2.12 2.16 3h3xR1 VAL 93 HG13 -0.18 -0.02 -0.03 -0.04 0.97 0.70 3h3xR1 VAL 93 HG23 0.08 0.02 -0.21 -0.04 0.95 0.79 3h3xR1 SER 94 H 0.02 0.18 0.11 -0.55 8.46 8.23 3h3xR1 SER 94 HA -0.02 0.16 0.92 -0.75 4.49 4.80 3h3xR1 SER 94 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 3h3xR1 SER 94 HB3 0.01 -0.03 0.14 -0.04 3.93 4.02 3h3xR1 ILE 95 H -0.04 0.15 0.00 -0.55 8.25 7.81 3h3xR1 ILE 95 HA -0.02 0.20 0.36 -0.75 4.18 3.97 3h3xR1 ILE 95 HB -0.04 0.04 -0.08 -0.04 1.89 1.76 3h3xR1 ILE 95 HG12 -0.05 0.03 -0.06 -0.04 1.49 1.37 3h3xR1 ILE 95 HG13 -0.03 -0.01 -0.34 -0.04 1.21 0.79 3h3xR1 ILE 95 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 3h3xR1 ILE 95 HD13 -0.05 -0.03 -0.25 -0.04 0.88 0.51 3h3xR1 PRO 96 HA 0.01 0.11 0.48 -0.51 4.44 4.54 3h3xR1 PRO 96 HB2 0.01 -0.11 -0.15 -0.04 2.28 1.99 3h3xR1 PRO 96 HB3 0.02 0.08 -0.07 -0.04 2.02 2.01 3h3xR1 PRO 96 HG2 0.03 -0.11 -0.60 -0.04 2.03 1.31 3h3xR1 PRO 96 HG3 0.03 0.10 -0.20 -0.04 2.03 1.93 3h3xR1 PRO 96 HD2 -0.01 0.13 0.14 -0.04 3.68 3.90 3h3xR1 PRO 96 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 3h3xR1 ALA 97 H 0.01 0.20 0.15 -0.55 8.40 8.21 3h3xR1 ALA 97 HA 0.00 0.06 0.36 -0.75 4.34 4.01 3h3xR1 ALA 97 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3h3xR1 ASN 98 H 0.01 0.17 -0.25 -0.55 8.53 7.92 3h3xR1 ASN 98 HA 0.00 0.05 0.43 -0.75 4.76 4.49 3h3xR1 ASN 98 HB2 0.01 0.25 0.14 -0.04 2.88 3.25 3h3xR1 ASN 98 HB3 -0.00 -0.03 -0.06 -0.04 2.79 2.66 3h3xR1 ASN 98 HD21 0.03 0.48 0.10 -0.04 7.03 7.61 3h3xR1 ASN 98 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 3h3xR1 ALA 99 H -0.01 0.19 -0.19 -0.55 8.40 7.85 3h3xR1 ALA 99 HA -0.01 0.02 0.52 -0.75 4.34 4.12 3h3xR1 ALA 99 HB3 -0.03 0.10 0.10 -0.04 1.41 1.54 3h3xR1 ARG 100 H -0.02 0.49 -0.24 -0.55 8.46 8.14 3h3xR1 ARG 100 HA -0.03 -0.01 0.37 -0.75 4.34 3.91 3h3xR1 ARG 100 HB2 -0.02 -0.00 -0.07 -0.04 1.90 1.77 3h3xR1 ARG 100 HB3 -0.02 0.18 0.09 -0.04 1.80 2.02 3h3xR1 ARG 100 HG2 -0.04 0.03 -0.26 -0.04 1.67 1.36 3h3xR1 ARG 100 HG3 -0.02 -0.09 -0.09 -0.04 1.67 1.42 3h3xR1 ARG 100 HD2 -0.01 -0.03 -0.51 -0.04 3.22 2.62 3h3xR1 ARG 100 HD3 -0.01 -0.16 -0.17 -0.04 3.22 2.84 3h3xR1 MET 101 H -0.02 0.57 -0.12 -0.55 8.47 8.36 3h3xR1 MET 101 HA -0.07 0.01 0.36 -0.75 4.52 4.07 3h3xR1 MET 101 HB2 -0.01 0.09 0.15 -0.04 2.15 2.33 3h3xR1 MET 101 HB3 -0.02 -0.03 -0.00 -0.04 2.03 1.94 3h3xR1 MET 101 HG2 -0.00 -0.02 -0.00 -0.04 2.63 2.56 3h3xR1 MET 101 HG3 -0.01 0.06 0.06 -0.04 2.56 2.63 3h3xR1 MET 101 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.02 3h3xR1 MET 102 H -0.01 0.63 -0.10 -0.55 8.47 8.44 3h3xR1 MET 102 HA -0.07 0.03 0.47 -0.75 4.52 4.19 3h3xR1 MET 102 HB2 -0.02 0.12 0.10 -0.04 2.15 2.30 3h3xR1 MET 102 HB3 0.07 0.02 0.10 -0.04 2.03 2.18 3h3xR1 MET 102 HG2 0.01 -0.05 -0.14 -0.04 2.63 2.41 3h3xR1 MET 102 HG3 -0.16 -0.01 0.03 -0.04 2.56 2.38 3h3xR1 MET 102 HE3 -0.08 0.06 -0.15 -0.04 2.10 1.89 3h3xR1 ARG 103 H 0.06 0.66 -0.15 -0.55 8.46 8.48 3h3xR1 ARG 103 HA 0.34 -0.02 0.38 -0.75 4.34 4.29 3h3xR1 ARG 103 HB2 0.02 0.18 0.15 -0.04 1.90 2.20 3h3xR1 ARG 103 HB3 0.08 -0.10 -0.02 -0.04 1.80 1.72 3h3xR1 ARG 103 HG2 0.02 -0.10 -0.01 -0.04 1.67 1.54 3h3xR1 ARG 103 HG3 0.04 0.09 0.01 -0.04 1.67 1.77 3h3xR1 ARG 103 HD2 -0.05 0.03 -0.15 -0.04 3.22 3.01 3h3xR1 ARG 103 HD3 -0.08 -0.06 -0.04 -0.04 3.22 3.00 3h3xR1 ASN 104 H -0.03 0.60 -0.15 -0.55 8.53 8.40 3h3xR1 ASN 104 HA -0.06 -0.04 0.53 -0.75 4.76 4.43 3h3xR1 ASN 104 HB2 -0.16 0.19 0.14 -0.04 2.88 3.01 3h3xR1 ASN 104 HB3 -0.20 -0.07 0.04 -0.04 2.79 2.51 3h3xR1 ASN 104 HD21 -0.07 -0.07 0.02 -0.04 7.03 6.86 3h3xR1 ASN 104 HD22 -0.14 0.11 -0.06 -0.04 7.74 7.61 3h3xR1 LEU 105 H -0.07 0.59 -0.16 -0.55 8.37 8.18 3h3xR1 LEU 105 HA -0.03 0.01 0.50 -0.75 4.35 4.07 3h3xR1 LEU 105 HB2 -0.08 0.16 0.17 -0.04 1.64 1.85 3h3xR1 LEU 105 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.55 3h3xR1 LEU 105 HG -0.03 0.01 -0.02 -0.04 1.64 1.55 3h3xR1 LEU 105 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 3h3xR1 LEU 105 HD23 0.39 -0.03 -0.02 -0.04 0.89 1.19 3h3xR1 VAL 106 H -0.05 0.53 -0.15 -0.55 8.24 8.01 3h3xR1 VAL 106 HA -0.10 0.03 0.52 -0.75 4.13 3.82 3h3xR1 VAL 106 HB -0.32 0.12 0.12 -0.04 2.12 1.99 3h3xR1 VAL 106 HG13 -0.90 -0.03 -0.08 -0.04 0.97 -0.08 3h3xR1 VAL 106 HG23 -0.62 0.06 -0.03 -0.04 0.95 0.33 3h3xR1 MET 107 H 0.16 0.47 -0.14 -0.55 8.47 8.41 3h3xR1 MET 107 HA 0.35 -0.01 0.57 -0.75 4.52 4.68 3h3xR1 MET 107 HB2 0.19 0.01 0.13 -0.04 2.15 2.44 3h3xR1 MET 107 HB3 -0.01 0.18 0.19 -0.04 2.03 2.35 3h3xR1 MET 107 HG2 -0.30 -0.03 0.01 -0.04 2.63 2.27 3h3xR1 MET 107 HG3 0.03 0.00 -0.19 -0.04 2.56 2.36 3h3xR1 MET 107 HE3 -0.07 -0.00 -0.14 -0.04 2.10 1.85 3h3xR1 ALA 108 H 0.19 0.54 -0.12 -0.55 8.40 8.46 3h3xR1 ALA 108 HA 0.21 -0.02 0.43 -0.75 4.34 4.21 3h3xR1 ALA 108 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 3h3xR1 SER 109 H 0.15 0.68 -0.05 -0.55 8.46 8.69 3h3xR1 SER 109 HA 0.11 0.00 0.52 -0.75 4.49 4.38 3h3xR1 SER 109 HB2 0.07 0.08 0.16 -0.04 3.95 4.22 3h3xR1 SER 109 HB3 0.08 -0.02 0.06 -0.04 3.93 4.01 3h3xR1 GLN 110 H 0.16 0.58 -0.20 -0.55 8.47 8.46 3h3xR1 GLN 110 HA 0.15 -0.01 0.55 -0.75 4.36 4.30 3h3xR1 GLN 110 HB2 0.18 -0.01 0.14 -0.04 2.15 2.42 3h3xR1 GLN 110 HB3 0.27 0.14 0.26 -0.04 2.02 2.66 3h3xR1 GLN 110 HG2 0.21 -0.02 0.07 -0.04 2.40 2.62 3h3xR1 GLN 110 HG3 0.13 -0.04 -0.12 -0.04 2.39 2.32 3h3xR1 GLN 110 HE21 0.16 0.30 0.24 -0.04 6.97 7.63 3h3xR1 GLN 110 HE22 0.11 -0.10 0.10 -0.04 7.69 7.76 3h3xR1 TYR 111 H 0.43 0.63 0.01 -0.55 8.29 8.81 3h3xR1 TYR 111 HA -0.18 -0.04 0.48 -0.75 4.56 4.07 3h3xR1 TYR 111 HB2 0.17 0.16 0.21 -0.04 3.06 3.55 3h3xR1 TYR 111 HB3 0.05 -0.01 -0.04 -0.04 2.98 2.94 3h3xR1 TYR 111 HD2 0.21 0.07 -0.03 -0.04 7.15 7.37 3h3xR1 TYR 111 HE2 0.24 0.01 -0.08 -0.04 6.85 6.98 3h3xR1 LEU 112 H 0.22 0.50 -0.19 -0.55 8.37 8.35 3h3xR1 LEU 112 HA 0.20 0.00 0.34 -0.75 4.35 4.14 3h3xR1 LEU 112 HB2 0.14 0.11 0.17 -0.04 1.64 2.02 3h3xR1 LEU 112 HB3 0.13 -0.06 0.03 -0.04 1.64 1.70 3h3xR1 LEU 112 HG 0.16 0.27 0.10 -0.04 1.64 2.13 3h3xR1 LEU 112 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.91 3h3xR1 LEU 112 HD23 0.14 -0.04 0.01 -0.04 0.89 0.96 3h3xR1 HIS 113 H 0.22 0.56 -0.04 -0.55 8.41 8.61 3h3xR1 HIS 113 HA 0.09 -0.01 0.50 -0.75 4.63 4.46 3h3xR1 HIS 113 HB2 0.06 0.02 0.03 -0.04 3.26 3.34 3h3xR1 HIS 113 HB3 0.07 0.07 0.17 -0.04 3.20 3.47 3h3xR1 HIS 113 HD2 0.03 0.12 0.11 -0.04 6.97 7.18 3h3xR1 HIS 113 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 3h3xR1 ASP 114 H 0.15 0.70 -0.09 -0.55 8.40 8.61 3h3xR1 ASP 114 HA 0.14 -0.01 0.28 -0.75 4.63 4.28 3h3xR1 ASP 114 HB2 0.09 0.23 0.19 -0.04 2.71 3.18 3h3xR1 ASP 114 HB3 -0.04 0.02 0.13 -0.04 2.70 2.76 3h3xR1 HIS 115 H 0.10 0.66 0.05 -0.55 8.41 8.67 3h3xR1 HIS 115 HA 0.13 0.04 0.46 -0.75 4.63 4.50 3h3xR1 HIS 115 HB2 0.22 0.12 0.14 -0.04 3.26 3.70 3h3xR1 HIS 115 HB3 0.30 -0.02 0.01 -0.04 3.20 3.44 3h3xR1 HIS 115 HD2 0.24 -0.04 0.01 -0.04 6.97 7.14 3h3xR1 HIS 115 HE1 -0.14 0.19 0.09 -0.04 7.75 7.86 3h3xR1 LEU 116 H 0.14 0.43 -0.27 -0.55 8.37 8.12 3h3xR1 LEU 116 HA -0.15 0.03 0.52 -0.75 4.35 4.00 3h3xR1 LEU 116 HB2 0.04 0.21 0.22 -0.04 1.64 2.07 3h3xR1 LEU 116 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 3h3xR1 LEU 116 HG 0.22 0.04 0.07 -0.04 1.64 1.93 3h3xR1 LEU 116 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 3h3xR1 LEU 116 HD23 0.29 -0.03 0.01 -0.04 0.89 1.13 3h3xR1 VAL 117 H -0.05 0.54 0.01 -0.55 8.24 8.20 3h3xR1 VAL 117 HA 0.05 -0.01 0.42 -0.75 4.13 3.84 3h3xR1 VAL 117 HB -0.01 0.13 0.14 -0.04 2.12 2.33 3h3xR1 VAL 117 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.94 3h3xR1 VAL 117 HG23 -0.22 0.03 0.08 -0.04 0.95 0.80 3h3xR1 HIS 118 H 0.16 0.51 -0.29 -0.55 8.41 8.25 3h3xR1 HIS 118 HA 0.03 -0.01 0.35 -0.75 4.63 4.24 3h3xR1 HIS 118 HB2 0.09 0.03 0.08 -0.04 3.26 3.43 3h3xR1 HIS 118 HB3 0.10 0.07 0.14 -0.04 3.20 3.46 3h3xR1 HIS 118 HD2 0.03 -0.07 -0.01 -0.04 6.97 6.88 3h3xR1 HIS 118 HE1 -0.21 0.07 -0.09 -0.04 7.75 7.48 3h3xR1 PHE 119 H 0.08 0.56 -0.06 -0.55 8.34 8.37 3h3xR1 PHE 119 HA -0.08 0.05 0.38 -0.75 4.62 4.21 3h3xR1 PHE 119 HB2 -0.27 0.05 0.14 -0.04 3.15 3.03 3h3xR1 PHE 119 HB3 -0.82 0.04 0.22 -0.04 3.06 2.45 3h3xR1 PHE 119 HD2 -1.00 0.01 -0.04 -0.04 7.28 6.21 3h3xR1 PHE 119 HE2 -0.52 0.01 -0.08 -0.04 7.38 6.75 3h3xR1 PHE 119 HZ -0.23 0.03 -0.23 -0.04 7.32 6.85 3h3xR1 TYR 120 H -0.14 0.51 -0.05 -0.55 8.29 8.06 3h3xR1 TYR 120 HA -0.32 0.04 0.40 -0.75 4.56 3.93 3h3xR1 TYR 120 HB2 -0.72 0.10 0.13 -0.04 3.06 2.53 3h3xR1 TYR 120 HB3 -0.54 -0.02 0.01 -0.04 2.98 2.39 3h3xR1 TYR 120 HD2 0.01 0.08 0.01 -0.04 7.15 7.22 3h3xR1 TYR 120 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.85 3h3xR1 HIS 121 H -0.27 0.64 0.02 -0.55 8.41 8.25 3h3xR1 HIS 121 HA -0.01 0.11 0.46 -0.75 4.63 4.44 3h3xR1 HIS 121 HB2 -0.09 0.08 0.07 -0.04 3.26 3.29 3h3xR1 HIS 121 HB3 -0.12 -0.05 0.09 -0.04 3.20 3.07 3h3xR1 HIS 121 HD2 -1.46 0.02 -0.14 -0.04 6.97 5.36 3h3xR1 HIS 121 HE1 -0.14 0.04 -0.36 -0.04 7.75 7.24 3h3xR1 LEU 122 H -0.16 0.27 -0.04 -0.55 8.37 7.90 3h3xR1 LEU 122 HA -0.13 0.12 1.02 -0.75 4.35 4.61 3h3xR1 LEU 122 HB2 -0.47 0.08 0.17 -0.04 1.64 1.38 3h3xR1 LEU 122 HB3 -0.22 0.23 0.06 -0.04 1.64 1.66 3h3xR1 LEU 122 HG 0.01 0.03 -0.20 -0.04 1.64 1.44 3h3xR1 LEU 122 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 3h3xR1 LEU 122 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 3h3xR1 HIS 123 H -0.32 0.65 0.19 -0.55 8.41 8.38 3h3xR1 HIS 123 HA -0.28 0.13 0.53 -0.75 4.63 4.26 3h3xR1 HIS 123 HB2 -0.54 0.03 0.02 -0.04 3.26 2.73 3h3xR1 HIS 123 HB3 -0.25 0.05 0.13 -0.04 3.20 3.09 3h3xR1 HIS 123 HD2 0.28 -0.02 -0.06 -0.04 6.97 7.12 3h3xR1 HIS 123 HE1 0.34 0.20 0.08 -0.04 7.75 8.32 3h3xR1 ALA 124 H -0.25 0.40 0.03 -0.55 8.40 8.03 3h3xR1 ALA 124 HA -0.20 0.00 0.13 -0.75 4.34 3.51 3h3xR1 ALA 124 HB3 -0.38 0.06 0.11 -0.04 1.41 1.15 3h3xR1 LEU 125 H 0.02 0.21 -0.30 -0.55 8.37 7.76 3h3xR1 LEU 125 HA 0.04 0.07 0.51 -0.75 4.35 4.21 3h3xR1 LEU 125 HB2 0.09 0.12 -0.06 -0.04 1.64 1.75 3h3xR1 LEU 125 HB3 0.24 -0.06 0.08 -0.04 1.64 1.86 3h3xR1 LEU 125 HG 0.19 0.07 -0.01 -0.04 1.64 1.85 3h3xR1 LEU 125 HD13 0.26 0.00 -0.00 -0.04 0.93 1.15 3h3xR1 LEU 125 HD23 0.07 -0.03 0.01 -0.04 0.89 0.90 3h3xR1 ASP 126 H -0.09 0.64 -0.29 -0.55 8.40 8.11 3h3xR1 ASP 126 HA -0.14 0.02 0.64 -0.75 4.63 4.40 3h3xR1 ASP 126 HB2 -0.95 0.14 0.01 -0.04 2.71 1.87 3h3xR1 ASP 126 HB3 -0.93 -0.07 0.00 -0.04 2.70 1.66 3h3xR1 TRP 127 H -0.03 0.48 -0.11 -0.55 7.97 7.76 3h3xR1 TRP 127 HA -0.58 0.18 0.80 -0.75 4.62 4.27 3h3xR1 TRP 127 HB2 -0.36 0.04 -0.01 -0.04 3.23 2.86 3h3xR1 TRP 127 HB3 -0.70 -0.04 0.03 -0.04 3.23 2.48 3h3xR1 TRP 127 HD1 -0.55 0.02 -0.16 -0.04 7.22 6.49 3h3xR1 TRP 127 HE1 -1.64 0.02 -0.10 -0.04 10.20 8.44 3h3xR1 TRP 127 HE3 -2.40 -0.01 -0.01 -0.04 7.59 5.12 3h3xR1 TRP 127 HZ2 -0.32 0.08 -0.08 -0.04 7.44 7.08 3h3xR1 TRP 127 HZ3 -1.31 -0.01 -0.00 -0.04 7.13 5.77 3h3xR1 TRP 127 HH2 -0.75 -0.03 -0.10 -0.04 7.19 6.27 3h3xR1 VAL 128 H 0.10 0.37 0.12 -0.55 8.24 8.28 3h3xR1 VAL 128 HA 0.04 0.08 0.65 -0.75 4.13 4.15 3h3xR1 VAL 128 HB -0.07 0.05 -0.04 -0.04 2.12 2.02 3h3xR1 VAL 128 HG13 -0.16 -0.05 -0.25 -0.04 0.97 0.47 3h3xR1 VAL 128 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 3h3xR1 ASP 129 H -0.13 0.21 0.02 -0.55 8.40 7.95 3h3xR1 ASP 129 HA -1.43 0.16 0.78 -0.75 4.63 3.39 3h3xR1 ASP 129 HB2 -0.39 0.14 0.01 -0.04 2.71 2.42 3h3xR1 ASP 129 HB3 -0.21 0.04 0.14 -0.04 2.70 2.63 3h3xR1 VAL 130 H -1.50 0.35 0.02 -0.55 8.24 6.56 3h3xR1 VAL 130 HA -0.40 0.09 0.19 -0.75 4.13 3.25 3h3xR1 VAL 130 HB -0.64 -0.01 0.07 -0.04 2.12 1.50 3h3xR1 VAL 130 HG13 -0.68 0.01 -0.10 -0.04 0.97 0.15 3h3xR1 VAL 130 HG23 -0.50 0.05 -0.01 -0.04 0.95 0.44 3h3xR1 THR 131 H -0.34 0.08 -0.32 -0.55 8.28 7.16 3h3xR1 THR 131 HA -0.10 0.13 0.33 -0.75 4.39 4.00 3h3xR1 THR 131 HB 0.02 0.04 -0.00 -0.04 4.32 4.33 3h3xR1 THR 131 HG23 0.11 0.01 -0.02 -0.04 1.22 1.28 3h3xR1 ALA 132 H -0.20 0.26 -0.32 -0.55 8.40 7.60 3h3xR1 ALA 132 HA -0.06 0.08 0.42 -0.75 4.34 4.03 3h3xR1 ALA 132 HB3 -0.09 0.05 0.07 -0.04 1.41 1.40 3h3xR1 ALA 133 H -0.15 0.32 -0.44 -0.55 8.40 7.57 3h3xR1 ALA 133 HA -0.08 0.12 0.47 -0.75 4.34 4.10 3h3xR1 ALA 133 HB3 -0.12 0.03 -0.13 -0.04 1.41 1.15 3h3xR1 LEU 134 H -0.07 0.37 -0.38 -0.55 8.37 7.75 3h3xR1 LEU 134 HA -0.03 0.06 0.50 -0.75 4.35 4.13 3h3xR1 LEU 134 HB2 -0.03 0.14 0.07 -0.04 1.64 1.78 3h3xR1 LEU 134 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.60 3h3xR1 LEU 134 HG -0.05 0.02 0.03 -0.04 1.64 1.60 3h3xR1 LEU 134 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 3h3xR1 LEU 134 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 3h3xR1 LYS 135 H -0.04 0.37 -0.36 -0.55 8.42 7.83 3h3xR1 LYS 135 HA -0.02 0.11 0.62 -0.75 4.32 4.28 3h3xR1 LYS 135 HB2 -0.03 0.19 0.13 -0.04 1.87 2.12 3h3xR1 LYS 135 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.79 3h3xR1 LYS 135 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 3h3xR1 LYS 135 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.31 3h3xR1 LYS 135 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3h3xR1 LYS 135 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 3h3xR1 LYS 135 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3h3xR1 LYS 135 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3h3xR1 ALA 136 H -0.03 0.38 -0.56 -0.55 8.40 7.65 3h3xR1 ALA 136 HA -0.02 0.00 0.26 -0.75 4.34 3.83 3h3xR1 ALA 136 HB3 -0.04 0.00 -0.29 -0.04 1.41 1.04 3h3xR1 ASP 137 H -0.01 0.10 0.14 -0.55 8.40 8.08 3h3xR1 ASP 137 HA -0.01 0.26 0.81 -0.75 4.63 4.94 3h3xR1 ASP 137 HB2 -0.01 0.15 0.15 -0.04 2.71 2.96 3h3xR1 ASP 137 HB3 -0.00 -0.07 0.21 -0.04 2.70 2.79 3h3xR1 PRO 138 HA -0.01 0.11 0.26 -0.51 4.44 4.29 3h3xR1 PRO 138 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 3h3xR1 PRO 138 HB3 -0.01 0.06 -0.04 -0.04 2.02 1.99 3h3xR1 PRO 138 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 3h3xR1 PRO 138 HG3 -0.01 0.18 0.04 -0.04 2.03 2.20 3h3xR1 PRO 138 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.85 3h3xR1 PRO 138 HD3 -0.01 0.44 0.38 -0.04 3.65 4.42 3h3xR1 ASN 139 H -0.00 0.17 -0.14 -0.55 8.53 8.00 3h3xR1 ASN 139 HA -0.00 0.04 0.51 -0.75 4.76 4.56 3h3xR1 ASN 139 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 3h3xR1 ASN 139 HB3 0.00 0.07 -0.02 -0.04 2.79 2.80 3h3xR1 ASN 139 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 3h3xR1 ASN 139 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 3h3xR1 LYS 140 H -0.00 0.10 -0.13 -0.55 8.42 7.83 3h3xR1 LYS 140 HA 0.01 0.07 0.56 -0.75 4.32 4.20 3h3xR1 LYS 140 HB2 -0.00 0.06 0.08 -0.04 1.87 1.98 3h3xR1 LYS 140 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 3h3xR1 LYS 140 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 3h3xR1 LYS 140 HG3 0.00 -0.11 0.07 -0.04 1.46 1.38 3h3xR1 LYS 140 HD2 -0.00 -0.05 0.09 -0.04 1.69 1.69 3h3xR1 LYS 140 HD3 0.00 0.05 0.04 -0.04 1.68 1.74 3h3xR1 LYS 140 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 3h3xR1 LYS 140 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.96 3h3xR1 ALA 141 H -0.01 0.54 -0.16 -0.55 8.40 8.22 3h3xR1 ALA 141 HA -0.00 0.01 0.46 -0.75 4.34 4.05 3h3xR1 ALA 141 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 3h3xR1 ALA 142 H -0.00 0.57 -0.07 -0.55 8.40 8.35 3h3xR1 ALA 142 HA 0.01 0.23 0.35 -0.75 4.34 4.17 3h3xR1 ALA 142 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46 3h3xR1 LYS 143 H 0.01 0.47 -0.08 -0.55 8.42 8.27 3h3xR1 LYS 143 HA 0.01 0.01 0.47 -0.75 4.32 4.05 3h3xR1 LYS 143 HB2 0.01 0.05 0.22 -0.04 1.87 2.11 3h3xR1 LYS 143 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 3h3xR1 LYS 143 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 3h3xR1 LYS 143 HG3 0.00 0.16 0.12 -0.04 1.46 1.71 3h3xR1 LYS 143 HD2 0.01 -0.10 -0.06 -0.04 1.69 1.49 3h3xR1 LYS 143 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 3h3xR1 LYS 143 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 3h3xR1 LYS 143 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3h3xR1 LEU 144 H 0.01 0.65 0.01 -0.55 8.37 8.50 3h3xR1 LEU 144 HA 0.02 -0.01 0.26 -0.75 4.35 3.87 3h3xR1 LEU 144 HB2 0.03 -0.04 0.11 -0.04 1.64 1.70 3h3xR1 LEU 144 HB3 0.02 0.04 0.11 -0.04 1.64 1.78 3h3xR1 LEU 144 HG 0.06 0.05 -0.08 -0.04 1.64 1.62 3h3xR1 LEU 144 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 3h3xR1 LEU 144 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.77 3h3xR1 ALA 145 H 0.02 0.65 -0.38 -0.55 8.40 8.14 3h3xR1 ALA 145 HA 0.04 -0.02 0.38 -0.75 4.34 3.98 3h3xR1 ALA 145 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3h3xR1 ALA 146 H 0.02 0.51 -0.04 -0.55 8.40 8.33 3h3xR1 ALA 146 HA 0.01 0.06 0.25 -0.75 4.34 3.90 3h3xR1 ALA 146 HB3 0.01 -0.04 0.16 -0.04 1.41 1.50 3h3xR1 SER 147 H 0.01 0.37 -0.47 -0.55 8.46 7.83 3h3xR1 SER 147 HA -0.00 0.08 0.71 -0.75 4.49 4.52 3h3xR1 SER 147 HB2 0.00 -0.06 0.09 -0.04 3.95 3.95 3h3xR1 SER 147 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.77 3h3xR1 ILE 148 H 0.01 0.43 -0.05 -0.55 8.25 8.09 3h3xR1 ILE 148 HA -0.01 0.17 0.96 -0.75 4.18 4.55 3h3xR1 ILE 148 HB 0.01 -0.05 0.14 -0.04 1.89 1.95 3h3xR1 ILE 148 HG12 0.04 0.24 0.08 -0.04 1.49 1.81 3h3xR1 ILE 148 HG13 0.03 0.05 -0.29 -0.04 1.21 0.96 3h3xR1 ILE 148 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 3h3xR1 ILE 148 HD13 0.07 -0.05 -0.08 -0.04 0.88 0.78 3h3xR1 ALA 149 H 0.00 0.23 0.02 -0.55 8.40 8.11 3h3xR1 ALA 149 HA -0.02 0.09 0.65 -0.75 4.34 4.31 3h3xR1 ALA 149 HB3 0.01 0.04 0.00 -0.04 1.41 1.43 3h3xR1 PRO 150 HA -0.02 -0.03 0.49 -0.51 4.44 4.38 3h3xR1 PRO 150 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 3h3xR1 PRO 150 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 3h3xR1 PRO 150 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 3h3xR1 PRO 150 HG3 -0.04 -0.01 0.08 -0.04 2.03 2.02 3h3xR1 PRO 150 HD2 -0.05 0.20 0.30 -0.04 3.68 4.10 3h3xR1 PRO 150 HD3 -0.04 0.11 0.17 -0.04 3.65 3.85 3h3xR1 ALA 151 H -0.01 0.03 0.20 -0.55 8.40 8.08 3h3xR1 ALA 151 HA 0.01 0.09 0.54 -0.75 4.34 4.23 3h3xR1 ALA 151 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3h3xR1 ARG 152 H 0.02 0.24 0.16 -0.55 8.46 8.34 3h3xR1 ARG 152 HA 0.01 0.15 0.52 -0.75 4.34 4.27 3h3xR1 ARG 152 HB2 0.03 -0.10 0.05 -0.04 1.90 1.84 3h3xR1 ARG 152 HB3 0.01 0.22 -0.19 -0.04 1.80 1.80 3h3xR1 ARG 152 HG2 0.04 0.08 -0.03 -0.04 1.67 1.72 3h3xR1 ARG 152 HG3 0.06 -0.28 -0.19 -0.04 1.67 1.22 3h3xR1 ARG 152 HD2 -0.01 0.17 -0.16 -0.04 3.22 3.19 3h3xR1 ARG 152 HD3 0.04 0.07 -0.14 -0.04 3.22 3.16 3h3xR1 PRO 153 HA 0.02 0.06 0.41 -0.51 4.44 4.42 3h3xR1 PRO 153 HB2 0.01 0.04 0.00 -0.04 2.28 2.30 3h3xR1 PRO 153 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3h3xR1 PRO 153 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3h3xR1 PRO 153 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3h3xR1 PRO 153 HD2 0.02 0.17 0.21 -0.04 3.68 4.04 3h3xR1 PRO 153 HD3 0.01 0.18 0.14 -0.04 3.65 3.95 3h3xR1 GLY 154 H 0.04 0.17 -0.27 -0.55 8.43 7.83 3h3xR1 GLY 154 HA2 0.04 0.06 0.42 -0.51 4.01 4.02 3h3xR1 GLY 154 HA3 0.07 0.07 0.23 -0.51 4.01 3.88 3h3xR1 ASN 155 H 0.05 0.38 -0.51 -0.55 8.53 7.91 3h3xR1 ASN 155 HA 0.05 0.18 0.76 -0.75 4.76 5.00 3h3xR1 ASN 155 HB2 0.06 0.07 0.07 -0.04 2.88 3.04 3h3xR1 ASN 155 HB3 0.05 0.01 0.11 -0.04 2.79 2.92 3h3xR1 ASN 155 HD21 0.19 0.08 -0.07 -0.04 7.03 7.19 3h3xR1 ASN 155 HD22 0.08 0.09 -0.08 -0.04 7.74 7.79 3h3xR1 SER 156 H 0.02 0.29 -0.19 -0.55 8.46 8.04 3h3xR1 SER 156 HA 0.01 0.15 0.55 -0.75 4.49 4.45 3h3xR1 SER 156 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 3h3xR1 SER 156 HB3 0.01 0.18 0.22 -0.04 3.93 4.30 3h3xR1 ALA 157 H 0.00 0.19 0.18 -0.55 8.40 8.23 3h3xR1 ALA 157 HA -0.00 0.16 0.34 -0.75 4.34 4.09 3h3xR1 ALA 157 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3h3xR1 LYS 158 H 0.00 0.08 -0.21 -0.55 8.42 7.75 3h3xR1 LYS 158 HA 0.00 0.09 0.40 -0.75 4.32 4.06 3h3xR1 LYS 158 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 3h3xR1 LYS 158 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 3h3xR1 LYS 158 HG2 0.00 0.04 -0.15 -0.04 1.46 1.31 3h3xR1 LYS 158 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 3h3xR1 LYS 158 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 3h3xR1 LYS 158 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3h3xR1 LYS 158 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3h3xR1 LYS 158 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3h3xR1 ALA 159 H 0.01 0.08 -0.26 -0.55 8.40 7.68 3h3xR1 ALA 159 HA 0.00 0.03 0.41 -0.75 4.34 4.04 3h3xR1 ALA 159 HB3 0.01 0.07 0.04 -0.04 1.41 1.49 3h3xR1 LEU 160 H -0.00 0.62 -0.20 -0.55 8.37 8.25 3h3xR1 LEU 160 HA -0.02 0.06 0.30 -0.75 4.35 3.94 3h3xR1 LEU 160 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 3h3xR1 LEU 160 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.49 3h3xR1 LEU 160 HG -0.01 0.10 -0.19 -0.04 1.64 1.50 3h3xR1 LEU 160 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.66 3h3xR1 LEU 160 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 3h3xR1 LYS 161 H -0.00 0.50 -0.27 -0.55 8.42 8.09 3h3xR1 LYS 161 HA -0.01 0.06 0.59 -0.75 4.32 4.20 3h3xR1 LYS 161 HB2 -0.00 0.07 0.13 -0.04 1.87 2.02 3h3xR1 LYS 161 HB3 -0.00 0.05 0.07 -0.04 1.79 1.86 3h3xR1 LYS 161 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 3h3xR1 LYS 161 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 3h3xR1 LYS 161 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 3h3xR1 LYS 161 HD3 0.00 0.01 -0.04 -0.04 1.68 1.62 3h3xR1 LYS 161 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 3h3xR1 LYS 161 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3h3xR1 ALA 162 H -0.00 0.51 -0.10 -0.55 8.40 8.26 3h3xR1 ALA 162 HA 0.01 0.01 0.59 -0.75 4.34 4.19 3h3xR1 ALA 162 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 3h3xR1 VAL 163 H -0.00 0.47 -0.16 -0.55 8.24 8.00 3h3xR1 VAL 163 HA -0.00 0.02 0.45 -0.75 4.13 3.85 3h3xR1 VAL 163 HB -0.02 0.15 0.15 -0.04 2.12 2.37 3h3xR1 VAL 163 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 3h3xR1 VAL 163 HG23 0.00 0.01 0.05 -0.04 0.95 0.98 3h3xR1 GLN 164 H -0.01 0.38 -0.21 -0.55 8.47 8.08 3h3xR1 GLN 164 HA -0.03 0.02 0.29 -0.75 4.36 3.89 3h3xR1 GLN 164 HB2 -0.02 0.15 0.19 -0.04 2.15 2.43 3h3xR1 GLN 164 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 3h3xR1 GLN 164 HG2 -0.02 -0.07 -0.02 -0.04 2.40 2.25 3h3xR1 GLN 164 HG3 -0.03 0.04 -0.05 -0.04 2.39 2.31 3h3xR1 GLN 164 HE21 -0.02 0.40 0.06 -0.04 6.97 7.37 3h3xR1 GLN 164 HE22 -0.03 0.22 0.19 -0.04 7.69 8.04 3h3xR1 ASP 165 H 0.00 0.73 -0.04 -0.55 8.40 8.55 3h3xR1 ASP 165 HA 0.01 0.00 0.47 -0.75 4.63 4.36 3h3xR1 ASP 165 HB2 0.01 0.08 0.18 -0.04 2.71 2.94 3h3xR1 ASP 165 HB3 0.02 -0.06 0.03 -0.04 2.70 2.64 3h3xR1 LYS 166 H 0.02 0.61 -0.19 -0.55 8.42 8.30 3h3xR1 LYS 166 HA 0.05 -0.02 0.37 -0.75 4.32 3.97 3h3xR1 LYS 166 HB2 0.02 0.13 0.16 -0.04 1.87 2.14 3h3xR1 LYS 166 HB3 0.02 0.06 0.08 -0.04 1.79 1.92 3h3xR1 LYS 166 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 3h3xR1 LYS 166 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 3h3xR1 LYS 166 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 3h3xR1 LYS 166 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 3h3xR1 LYS 166 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 3h3xR1 LYS 166 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 3h3xR1 LEU 167 H 0.01 0.62 -0.16 -0.55 8.37 8.30 3h3xR1 LEU 167 HA 0.04 -0.01 0.49 -0.75 4.35 4.12 3h3xR1 LEU 167 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 3h3xR1 LEU 167 HB3 -0.02 0.12 0.06 -0.04 1.64 1.76 3h3xR1 LEU 167 HG -0.04 -0.08 -0.03 -0.04 1.64 1.45 3h3xR1 LEU 167 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 3h3xR1 LEU 167 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.63 3h3xR1 LYS 168 H 0.03 0.61 -0.12 -0.55 8.42 8.39 3h3xR1 LYS 168 HA 0.04 -0.00 0.50 -0.75 4.32 4.11 3h3xR1 LYS 168 HB2 0.01 0.10 0.13 -0.04 1.87 2.07 3h3xR1 LYS 168 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 3h3xR1 LYS 168 HG2 0.02 -0.03 -0.10 -0.04 1.46 1.31 3h3xR1 LYS 168 HG3 0.02 -0.04 0.07 -0.04 1.46 1.46 3h3xR1 LYS 168 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3h3xR1 LYS 168 HD3 0.00 0.04 0.01 -0.04 1.68 1.69 3h3xR1 LYS 168 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h3xR1 LYS 168 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 3h3xR1 ALA 169 H 0.06 0.64 -0.04 -0.55 8.40 8.52 3h3xR1 ALA 169 HA 0.04 0.01 0.42 -0.75 4.34 4.05 3h3xR1 ALA 169 HB3 0.06 0.02 0.09 -0.04 1.41 1.55 3h3xR1 PHE 170 H 0.22 0.43 -0.28 -0.55 8.34 8.16 3h3xR1 PHE 170 HA 0.04 0.01 0.36 -0.75 4.62 4.27 3h3xR1 PHE 170 HB2 0.05 0.03 0.11 -0.04 3.15 3.31 3h3xR1 PHE 170 HB3 0.05 0.10 0.17 -0.04 3.06 3.35 3h3xR1 PHE 170 HD2 0.09 0.01 -0.14 -0.04 7.28 7.19 3h3xR1 PHE 170 HE2 0.18 -0.03 -0.03 -0.04 7.38 7.45 3h3xR1 PHE 170 HZ 0.04 -0.13 -0.27 -0.04 7.32 6.92 3h3xR1 VAL 171 H 0.20 0.55 -0.14 -0.55 8.24 8.31 3h3xR1 VAL 171 HA 0.09 -0.01 0.39 -0.75 4.13 3.85 3h3xR1 VAL 171 HB 0.09 0.16 0.19 -0.04 2.12 2.52 3h3xR1 VAL 171 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 3h3xR1 VAL 171 HG23 0.17 -0.02 -0.01 -0.04 0.95 1.05 3h3xR1 GLU 172 H 0.03 0.65 -0.10 -0.55 8.60 8.63 3h3xR1 GLU 172 HA -0.00 0.04 0.45 -0.75 4.29 4.01 3h3xR1 GLU 172 HB2 0.01 0.23 0.13 -0.04 2.09 2.43 3h3xR1 GLU 172 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 3h3xR1 GLU 172 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3h3xR1 GLU 172 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 3h3xR1 SER 173 H -0.06 0.27 -0.63 -0.55 8.46 7.49 3h3xR1 SER 173 HA -0.05 0.02 0.45 -0.75 4.49 4.16 3h3xR1 SER 173 HB2 -0.12 -0.10 0.10 -0.04 3.95 3.79 3h3xR1 SER 173 HB3 -0.11 0.14 0.16 -0.04 3.93 4.07 3h3xR1 GLY 174 H -0.09 0.39 -0.38 -0.55 8.43 7.81 3h3xR1 GLY 174 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 3h3xR1 GLY 174 HA3 -0.05 0.13 0.66 -0.51 4.01 4.25 3h3xR1 GLN 175 H -0.19 0.17 -0.37 -0.55 8.47 7.53 3h3xR1 GLN 175 HA -0.09 0.14 0.90 -0.75 4.36 4.55 3h3xR1 GLN 175 HB2 -0.24 0.05 0.14 -0.04 2.15 2.06 3h3xR1 GLN 175 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.85 3h3xR1 GLN 175 HG2 -0.06 0.04 -0.13 -0.04 2.40 2.20 3h3xR1 GLN 175 HG3 -0.09 0.12 -0.20 -0.04 2.39 2.17 3h3xR1 GLN 175 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 3h3xR1 GLN 175 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 3h3xR1 LEU 176 H -0.03 0.24 0.03 -0.55 8.37 8.06 3h3xR1 LEU 176 HA 0.05 0.20 0.15 -0.75 4.35 3.99 3h3xR1 LEU 176 HB2 0.09 -0.01 -0.07 -0.04 1.64 1.60 3h3xR1 LEU 176 HB3 0.27 -0.07 -0.13 -0.04 1.64 1.67 3h3xR1 LEU 176 HG 0.03 0.06 -0.07 -0.04 1.64 1.62 3h3xR1 LEU 176 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 3h3xR1 LEU 176 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 3h3xR1 GLY 177 H 0.00 0.04 -0.46 -0.55 8.43 7.47 3h3xR1 GLY 177 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 3h3xR1 GLY 177 HA3 0.16 0.05 0.37 -0.51 4.01 4.07 3h3xR1 ILE 178 H -0.10 0.15 0.24 -0.55 8.25 7.98 3h3xR1 ILE 178 HA -0.11 0.10 0.46 -0.75 4.18 3.88 3h3xR1 ILE 178 HB -0.28 0.05 0.15 -0.04 1.89 1.77 3h3xR1 ILE 178 HG12 -0.39 -0.04 0.12 -0.04 1.49 1.14 3h3xR1 ILE 178 HG13 -1.38 0.04 -0.02 -0.04 1.21 -0.19 3h3xR1 ILE 178 HG23 -0.10 -0.01 0.07 -0.04 0.93 0.85 3h3xR1 ILE 178 HD13 -0.26 0.01 0.01 -0.04 0.88 0.61 3h3xR1 PHE 179 H -0.02 0.65 -0.26 -0.55 8.34 8.15 3h3xR1 PHE 179 HA -0.02 0.21 0.86 -0.75 4.62 4.92 3h3xR1 PHE 179 HB2 0.15 0.07 0.03 -0.04 3.15 3.36 3h3xR1 PHE 179 HB3 0.08 -0.11 0.12 -0.04 3.06 3.11 3h3xR1 PHE 179 HD2 0.15 0.06 -0.01 -0.04 7.28 7.44 3h3xR1 PHE 179 HE2 -0.27 0.02 -0.03 -0.04 7.38 7.06 3h3xR1 PHE 179 HZ -0.33 0.02 -0.04 -0.04 7.32 6.93 3h3xR1 THR 180 H 0.06 0.34 -0.48 -0.55 8.28 7.65 3h3xR1 THR 180 HA 0.03 -0.06 0.47 -0.75 4.39 4.08 3h3xR1 THR 180 HB 0.00 0.08 0.04 -0.04 4.32 4.40 3h3xR1 THR 180 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.12 3h3xR1 ASN 181 H -0.01 0.10 0.19 -0.55 8.53 8.26 3h3xR1 ASN 181 HA -0.01 0.02 0.30 -0.75 4.76 4.32 3h3xR1 ASN 181 HB2 -0.01 0.22 -0.32 -0.04 2.88 2.73 3h3xR1 ASN 181 HB3 0.02 0.01 0.12 -0.04 2.79 2.91 3h3xR1 ASN 181 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.92 3h3xR1 ASN 181 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 3h3xR1 ALA 182 H -0.14 0.33 -0.42 -0.55 8.40 7.63 3h3xR1 ALA 182 HA -0.31 0.07 0.37 -0.75 4.34 3.71 3h3xR1 ALA 182 HB3 -0.96 -0.01 0.10 -0.04 1.41 0.50 3h3xR1 TYR 183 H -0.24 0.16 0.18 -0.55 8.29 7.83 3h3xR1 TYR 183 HA -0.04 0.16 0.40 -0.75 4.56 4.32 3h3xR1 TYR 183 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 3h3xR1 TYR 183 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 3h3xR1 TYR 183 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 3h3xR1 TYR 183 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.76 3h3xR1 PHE 184 H -0.72 0.00 -0.48 -0.55 8.34 6.60 3h3xR1 PHE 184 HA -0.21 0.19 0.55 -0.75 4.62 4.40 3h3xR1 PHE 184 HB2 -0.60 -0.10 0.05 -0.04 3.15 2.47 3h3xR1 PHE 184 HB3 -1.52 0.11 -0.07 -0.04 3.06 1.53 3h3xR1 PHE 184 HD2 -0.20 0.10 -0.14 -0.04 7.28 6.99 3h3xR1 PHE 184 HE2 -0.12 0.05 0.04 -0.04 7.38 7.32 3h3xR1 PHE 184 HZ -0.18 0.05 0.05 -0.04 7.32 7.21 3h3xR1 LEU 185 H -0.26 0.53 -0.25 -0.55 8.37 7.85 3h3xR1 LEU 185 HA 0.05 -0.09 0.39 -0.75 4.35 3.95 3h3xR1 LEU 185 HB2 -0.08 0.19 0.07 -0.04 1.64 1.78 3h3xR1 LEU 185 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 3h3xR1 LEU 185 HG -0.28 -0.01 0.07 -0.04 1.64 1.37 3h3xR1 LEU 185 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 3h3xR1 LEU 185 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 3h3xR1 GLY 186 H 0.03 0.04 0.16 -0.55 8.43 8.12 3h3xR1 GLY 186 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 3h3xR1 GLY 186 HA3 0.02 0.09 0.58 -0.51 4.01 4.19 3h3xR1 GLY 187 H 0.06 0.23 -0.26 -0.55 8.43 7.92 3h3xR1 GLY 187 HA2 0.08 -0.03 0.35 -0.51 4.01 3.90 3h3xR1 GLY 187 HA3 0.06 0.06 0.36 -0.51 4.01 3.98 3h3xR1 HIS 188 H 0.20 0.28 0.12 -0.55 8.41 8.48 3h3xR1 HIS 188 HA 0.10 0.10 0.66 -0.75 4.63 4.74 3h3xR1 HIS 188 HB2 0.14 0.29 -0.25 -0.04 3.26 3.40 3h3xR1 HIS 188 HB3 0.42 -0.08 0.00 -0.04 3.20 3.50 3h3xR1 HIS 188 HD2 0.06 0.20 0.11 -0.04 6.97 7.29 3h3xR1 HIS 188 HE1 0.07 -0.10 0.10 -0.04 7.75 7.77 3h3xR1 LYS 189 H -0.06 0.16 0.11 -0.55 8.42 8.07 3h3xR1 LYS 189 HA 0.19 0.15 0.38 -0.75 4.32 4.28 3h3xR1 LYS 189 HB2 0.08 -0.07 0.08 -0.04 1.87 1.91 3h3xR1 LYS 189 HB3 0.14 0.10 0.08 -0.04 1.79 2.07 3h3xR1 LYS 189 HG2 0.07 0.06 0.03 -0.04 1.46 1.57 3h3xR1 LYS 189 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 3h3xR1 LYS 189 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 3h3xR1 LYS 189 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 3h3xR1 LYS 189 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3h3xR1 LYS 189 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3h3xR1 ALA 190 H 0.74 -0.03 -0.27 -0.55 8.40 8.29 3h3xR1 ALA 190 HA 0.32 0.21 0.56 -0.75 4.34 4.67 3h3xR1 ALA 190 HB3 0.11 -0.02 0.08 -0.04 1.41 1.53 3h3xR1 TYR 191 H 0.42 0.35 -0.37 -0.55 8.29 8.15 3h3xR1 TYR 191 HA 0.09 0.14 0.74 -0.75 4.56 4.78 3h3xR1 TYR 191 HB2 0.13 0.07 0.13 -0.04 3.06 3.36 3h3xR1 TYR 191 HB3 0.07 -0.06 -0.07 -0.04 2.98 2.87 3h3xR1 TYR 191 HD2 -0.01 -0.04 -0.33 -0.04 7.15 6.74 3h3xR1 TYR 191 HE2 -0.17 -0.02 -0.52 -0.04 6.85 6.09 3h3xR1 TYR 192 H 0.13 0.15 0.18 -0.55 8.29 8.20 3h3xR1 TYR 192 HA 0.00 0.23 0.52 -0.75 4.56 4.55 3h3xR1 TYR 192 HB2 -0.63 -0.03 0.03 -0.04 3.06 2.39 3h3xR1 TYR 192 HB3 -0.15 0.00 0.07 -0.04 2.98 2.86 3h3xR1 TYR 192 HD2 -0.24 0.18 -0.24 -0.04 7.15 6.80 3h3xR1 TYR 192 HE2 0.18 -0.04 0.06 -0.04 6.85 7.01 3h3xR1 LEU 193 H 0.13 0.04 0.01 -0.55 8.37 8.01 3h3xR1 LEU 193 HA -0.49 0.10 0.22 -0.75 4.35 3.42 3h3xR1 LEU 193 HB2 -0.01 -0.12 0.03 -0.04 1.64 1.50 3h3xR1 LEU 193 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.39 3h3xR1 LEU 193 HG 0.28 0.05 0.13 -0.04 1.64 2.05 3h3xR1 LEU 193 HD13 0.09 -0.04 -0.11 -0.04 0.93 0.83 3h3xR1 LEU 193 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3h3xR1 PRO 194 HA -0.08 0.20 0.64 -0.51 4.44 4.70 3h3xR1 PRO 194 HB2 -0.09 -0.30 -0.00 -0.04 2.28 1.85 3h3xR1 PRO 194 HB3 -0.05 0.08 0.14 -0.04 2.02 2.14 3h3xR1 PRO 194 HG2 -0.20 0.01 0.09 -0.04 2.03 1.88 3h3xR1 PRO 194 HG3 -0.11 0.14 0.11 -0.04 2.03 2.13 3h3xR1 PRO 194 HD2 -0.95 0.03 0.21 -0.04 3.68 2.93 3h3xR1 PRO 194 HD3 -0.75 0.34 0.15 -0.04 3.65 3.34 3h3xR1 PRO 195 HA -0.07 0.05 0.19 -0.51 4.44 4.11 3h3xR1 PRO 195 HB2 -0.04 -0.09 -0.12 -0.04 2.28 1.99 3h3xR1 PRO 195 HB3 -0.04 0.39 0.01 -0.04 2.02 2.33 3h3xR1 PRO 195 HG2 -0.02 0.07 0.03 -0.04 2.03 2.06 3h3xR1 PRO 195 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 3h3xR1 PRO 195 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 3h3xR1 PRO 195 HD3 -0.04 0.27 0.24 -0.04 3.65 4.09 3h3xR1 GLU 196 H -0.04 0.15 -0.25 -0.55 8.60 7.92 3h3xR1 GLU 196 HA -0.03 0.04 0.37 -0.75 4.29 3.91 3h3xR1 GLU 196 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 3h3xR1 GLU 196 HB3 -0.01 0.07 -0.12 -0.04 1.99 1.89 3h3xR1 GLU 196 HG2 -0.00 0.06 -0.14 -0.04 2.34 2.22 3h3xR1 GLU 196 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 3h3xR1 VAL 197 H -0.07 0.22 -0.23 -0.55 8.24 7.61 3h3xR1 VAL 197 HA -0.02 0.07 0.48 -0.75 4.13 3.90 3h3xR1 VAL 197 HB -0.16 0.11 0.05 -0.04 2.12 2.08 3h3xR1 VAL 197 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 3h3xR1 VAL 197 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 3h3xR1 ASP 198 H -0.08 0.41 -0.32 -0.55 8.40 7.86 3h3xR1 ASP 198 HA -0.08 0.01 0.36 -0.75 4.63 4.16 3h3xR1 ASP 198 HB2 -0.10 0.16 -0.02 -0.04 2.71 2.70 3h3xR1 ASP 198 HB3 -0.16 -0.04 -0.15 -0.04 2.70 2.32 3h3xR1 LEU 199 H -0.07 0.50 -0.20 -0.55 8.37 8.05 3h3xR1 LEU 199 HA -0.09 0.00 0.41 -0.75 4.35 3.92 3h3xR1 LEU 199 HB2 -0.06 0.09 0.12 -0.04 1.64 1.74 3h3xR1 LEU 199 HB3 -0.05 0.07 0.13 -0.04 1.64 1.74 3h3xR1 LEU 199 HG -0.05 -0.03 -0.22 -0.04 1.64 1.30 3h3xR1 LEU 199 HD13 -0.05 0.02 0.02 -0.04 0.93 0.87 3h3xR1 LEU 199 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 3h3xR1 ILE 200 H -0.07 0.55 -0.03 -0.55 8.25 8.15 3h3xR1 ILE 200 HA -0.21 0.01 0.47 -0.75 4.18 3.70 3h3xR1 ILE 200 HB -0.05 0.06 0.13 -0.04 1.89 1.98 3h3xR1 ILE 200 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 3h3xR1 ILE 200 HG13 -0.05 0.03 0.07 -0.04 1.21 1.22 3h3xR1 ILE 200 HG23 -0.17 0.00 -0.14 -0.04 0.93 0.58 3h3xR1 ILE 200 HD13 0.01 0.03 -0.08 -0.04 0.88 0.79 3h3xR1 ALA 201 H -0.05 0.62 -0.20 -0.55 8.40 8.22 3h3xR1 ALA 201 HA 0.15 0.01 0.33 -0.75 4.34 4.08 3h3xR1 ALA 201 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 3h3xR1 THR 202 H -0.05 0.62 -0.13 -0.55 8.28 8.16 3h3xR1 THR 202 HA 0.01 0.01 0.51 -0.75 4.39 4.17 3h3xR1 THR 202 HB -0.09 0.08 0.11 -0.04 4.32 4.38 3h3xR1 THR 202 HG23 -0.15 -0.02 -0.09 -0.04 1.22 0.91 3h3xR1 ALA 203 H -0.06 0.68 -0.05 -0.55 8.40 8.43 3h3xR1 ALA 203 HA 0.02 -0.03 0.51 -0.75 4.34 4.08 3h3xR1 ALA 203 HB3 -0.07 0.06 0.12 -0.04 1.41 1.48 3h3xR1 HIS 204 H -0.01 0.55 -0.25 -0.55 8.41 8.16 3h3xR1 HIS 204 HA 0.08 -0.04 0.44 -0.75 4.63 4.36 3h3xR1 HIS 204 HB2 0.24 0.17 0.09 -0.04 3.26 3.73 3h3xR1 HIS 204 HB3 -0.04 -0.09 -0.02 -0.04 3.20 3.01 3h3xR1 HIS 204 HD2 0.08 -0.09 -0.18 -0.04 6.97 6.73 3h3xR1 HIS 204 HE1 0.03 0.07 -0.05 -0.04 7.75 7.76 3h3xR1 TYR 205 H 0.28 0.47 -0.16 -0.55 8.29 8.33 3h3xR1 TYR 205 HA -0.03 -0.03 0.47 -0.75 4.56 4.22 3h3xR1 TYR 205 HB2 0.18 0.06 0.13 -0.04 3.06 3.39 3h3xR1 TYR 205 HB3 0.09 0.20 0.25 -0.04 2.98 3.49 3h3xR1 TYR 205 HD2 0.13 0.09 -0.15 -0.04 7.15 7.17 3h3xR1 TYR 205 HE2 0.12 0.02 -0.01 -0.04 6.85 6.94 3h3xR1 LEU 206 H 0.22 0.54 -0.22 -0.55 8.37 8.36 3h3xR1 LEU 206 HA 0.18 0.03 0.40 -0.75 4.35 4.19 3h3xR1 LEU 206 HB2 0.08 0.15 0.17 -0.04 1.64 1.99 3h3xR1 LEU 206 HB3 0.07 -0.07 0.03 -0.04 1.64 1.63 3h3xR1 LEU 206 HG 0.25 0.06 0.01 -0.04 1.64 1.93 3h3xR1 LEU 206 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3h3xR1 LEU 206 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 3h3xR1 GLU 207 H 0.05 0.53 -0.04 -0.55 8.60 8.59 3h3xR1 GLU 207 HA -0.19 0.00 0.52 -0.75 4.29 3.86 3h3xR1 GLU 207 HB2 0.14 0.10 0.17 -0.04 2.09 2.47 3h3xR1 GLU 207 HB3 -0.16 -0.06 -0.00 -0.04 1.99 1.72 3h3xR1 GLU 207 HG2 -0.08 -0.07 0.04 -0.04 2.34 2.19 3h3xR1 GLU 207 HG3 0.03 0.13 0.05 -0.04 2.34 2.50 3h3xR1 ALA 208 H -0.11 0.80 -0.11 -0.55 8.40 8.43 3h3xR1 ALA 208 HA -0.44 -0.08 0.41 -0.75 4.34 3.48 3h3xR1 ALA 208 HB3 -0.33 0.06 0.08 -0.04 1.41 1.19 3h3xR1 LEU 209 H 0.04 0.45 -0.31 -0.55 8.37 8.01 3h3xR1 LEU 209 HA -0.15 -0.00 0.52 -0.75 4.35 3.96 3h3xR1 LEU 209 HB2 0.06 0.31 0.17 -0.04 1.64 2.14 3h3xR1 LEU 209 HB3 -0.09 -0.07 0.02 -0.04 1.64 1.47 3h3xR1 LEU 209 HG -0.31 0.18 0.07 -0.04 1.64 1.54 3h3xR1 LEU 209 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 3h3xR1 LEU 209 HD23 -0.69 -0.02 0.03 -0.04 0.89 0.17 3h3xR1 HIS 210 H 0.13 0.45 -0.16 -0.55 8.41 8.29 3h3xR1 HIS 210 HA -0.08 0.06 0.62 -0.75 4.63 4.48 3h3xR1 HIS 210 HB2 -0.14 0.14 0.20 -0.04 3.26 3.43 3h3xR1 HIS 210 HB3 -0.09 -0.08 0.05 -0.04 3.20 3.04 3h3xR1 HIS 210 HD2 -0.06 0.17 0.06 -0.04 6.97 7.09 3h3xR1 HIS 210 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 3h3xR1 MET 211 H -0.20 0.54 0.03 -0.55 8.47 8.29 3h3xR1 MET 211 HA -0.14 0.00 0.37 -0.75 4.52 4.00 3h3xR1 MET 211 HB2 -0.79 0.05 0.03 -0.04 2.15 1.40 3h3xR1 MET 211 HB3 -0.46 0.07 0.06 -0.04 2.03 1.66 3h3xR1 MET 211 HG2 -0.40 0.01 0.02 -0.04 2.63 2.22 3h3xR1 MET 211 HG3 -0.10 -0.06 0.00 -0.04 2.56 2.36 3h3xR1 MET 211 HE3 -0.32 0.00 -0.03 -0.04 2.10 1.71 3h3xR1 GLN 212 H -0.06 0.62 -0.20 -0.55 8.47 8.29 3h3xR1 GLN 212 HA 0.04 0.00 0.52 -0.75 4.36 4.17 3h3xR1 GLN 212 HB2 -0.08 -0.05 0.09 -0.04 2.15 2.06 3h3xR1 GLN 212 HB3 -0.05 0.03 0.11 -0.04 2.02 2.06 3h3xR1 GLN 212 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 3h3xR1 GLN 212 HG3 -0.03 0.20 0.11 -0.04 2.39 2.64 3h3xR1 GLN 212 HE21 -0.04 -0.07 0.01 -0.04 6.97 6.83 3h3xR1 GLN 212 HE22 -0.10 0.24 0.14 -0.04 7.69 7.93 3h3xR1 VAL 213 H -0.01 0.35 -0.28 -0.55 8.24 7.75 3h3xR1 VAL 213 HA 0.02 0.03 0.47 -0.75 4.13 3.89 3h3xR1 VAL 213 HB -0.04 0.23 0.17 -0.04 2.12 2.45 3h3xR1 VAL 213 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 3h3xR1 VAL 213 HG23 -0.08 0.05 0.12 -0.04 0.95 1.00 3h3xR1 LYS 214 H -0.01 0.34 -0.21 -0.55 8.42 7.99 3h3xR1 LYS 214 HA -0.01 0.01 0.45 -0.75 4.32 4.02 3h3xR1 LYS 214 HB2 -0.03 0.18 0.19 -0.04 1.87 2.18 3h3xR1 LYS 214 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 3h3xR1 LYS 214 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 3h3xR1 LYS 214 HG3 -0.02 0.01 0.02 -0.04 1.46 1.44 3h3xR1 LYS 214 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.60 3h3xR1 LYS 214 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 3h3xR1 LYS 214 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3h3xR1 LYS 214 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3h3xR1 ALA 215 H 0.05 0.50 -0.07 -0.55 8.40 8.33 3h3xR1 ALA 215 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 3h3xR1 ALA 215 HB3 0.16 0.03 0.10 -0.04 1.41 1.66 3h3xR1 ALA 216 H 0.10 0.57 -0.24 -0.55 8.40 8.29 3h3xR1 ALA 216 HA -0.09 -0.01 0.54 -0.75 4.34 4.03 3h3xR1 ALA 216 HB3 -0.11 0.04 0.06 -0.04 1.41 1.36 3h3xR1 SER 217 H 0.00 0.55 -0.10 -0.55 8.46 8.37 3h3xR1 SER 217 HA -0.01 0.01 0.46 -0.75 4.49 4.20 3h3xR1 SER 217 HB2 -0.00 0.12 0.22 -0.04 3.95 4.24 3h3xR1 SER 217 HB3 0.00 -0.06 -0.03 -0.04 3.93 3.80 3h3xR1 ALA 218 H 0.00 0.60 -0.18 -0.55 8.40 8.28 3h3xR1 ALA 218 HA 0.07 0.00 0.37 -0.75 4.34 4.03 3h3xR1 ALA 218 HB3 -0.11 0.04 0.08 -0.04 1.41 1.37 3h3xR1 MET 219 H 0.03 0.46 -0.20 -0.55 8.47 8.21 3h3xR1 MET 219 HA 0.05 -0.02 0.36 -0.75 4.52 4.15 3h3xR1 MET 219 HB2 0.01 0.10 0.09 -0.04 2.15 2.30 3h3xR1 MET 219 HB3 -0.05 0.13 0.09 -0.04 2.03 2.16 3h3xR1 MET 219 HG2 -0.13 -0.06 -0.15 -0.04 2.63 2.26 3h3xR1 MET 219 HG3 -0.10 -0.03 0.06 -0.04 2.56 2.45 3h3xR1 MET 219 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.96 3h3xR1 ALA 220 H -0.03 0.64 -0.31 -0.55 8.40 8.16 3h3xR1 ALA 220 HA -0.08 -0.11 0.15 -0.75 4.34 3.54 3h3xR1 ALA 220 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.28 3h3xR1 ILE 221 H 0.00 0.49 -0.37 -0.55 8.25 7.82 3h3xR1 ILE 221 HA -0.04 0.03 0.46 -0.75 4.18 3.88 3h3xR1 ILE 221 HB 0.09 0.22 0.15 -0.04 1.89 2.31 3h3xR1 ILE 221 HG12 0.02 -0.09 0.01 -0.04 1.49 1.39 3h3xR1 ILE 221 HG13 0.03 0.19 0.03 -0.04 1.21 1.41 3h3xR1 ILE 221 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 3h3xR1 ILE 221 HD13 0.10 -0.01 -0.08 -0.04 0.88 0.84 3h3xR1 LEU 222 H -0.20 0.32 -0.13 -0.55 8.37 7.81 3h3xR1 LEU 222 HA -0.29 0.10 0.70 -0.75 4.35 4.11 3h3xR1 LEU 222 HB2 -0.45 0.05 0.08 -0.04 1.64 1.28 3h3xR1 LEU 222 HB3 -0.50 -0.05 0.05 -0.04 1.64 1.11 3h3xR1 LEU 222 HG -0.71 0.02 -0.03 -0.04 1.64 0.89 3h3xR1 LEU 222 HD13 -0.64 -0.01 -0.04 -0.04 0.93 0.20 3h3xR1 LEU 222 HD23 -0.35 -0.00 -0.05 -0.04 0.89 0.44 3h3xR1 GLY 223 H -0.30 0.42 -0.06 -0.55 8.43 7.94 3h3xR1 GLY 223 HA2 -1.06 0.04 0.42 -0.51 4.01 2.90 3h3xR1 GLY 223 HA3 -0.37 0.02 0.25 -0.51 4.01 3.41 3h3xR1 GLY 224 H -0.12 0.43 -0.33 -0.55 8.43 7.86 3h3xR1 GLY 224 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 3h3xR1 GLY 224 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 3h3xR1 LYS 225 H -0.01 0.21 -0.55 -0.55 8.42 7.52 3h3xR1 LYS 225 HA -0.01 0.01 0.29 -0.75 4.32 3.85 3h3xR1 LYS 225 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 3h3xR1 LYS 225 HB3 0.01 0.23 0.05 -0.04 1.79 2.04 3h3xR1 LYS 225 HG2 0.05 -0.12 -0.22 -0.04 1.46 1.13 3h3xR1 LYS 225 HG3 0.05 0.20 -0.45 -0.04 1.46 1.23 3h3xR1 LYS 225 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 3h3xR1 LYS 225 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.54 3h3xR1 LYS 225 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.84 3h3xR1 LYS 225 HE3 0.06 -0.06 -0.07 -0.04 2.99 2.87 3h3xR1 ASN 226 H -0.02 0.28 0.05 -0.55 8.53 8.29 3h3xR1 ASN 226 HA -0.01 -0.06 0.33 -0.75 4.76 4.26 3h3xR1 ASN 226 HB2 -0.06 0.01 -0.21 -0.04 2.88 2.58 3h3xR1 ASN 226 HB3 -0.07 0.04 -0.06 -0.04 2.79 2.66 3h3xR1 ASN 226 HD21 -0.23 0.03 -0.02 -0.04 7.03 6.77 3h3xR1 ASN 226 HD22 -0.09 -0.02 -0.05 -0.04 7.74 7.53 3h3xR1 PRO 227 HA -0.06 -0.00 0.32 -0.51 4.44 4.18 3h3xR1 PRO 227 HB2 -0.35 0.04 -0.02 -0.04 2.28 1.91 3h3xR1 PRO 227 HB3 -0.22 0.08 0.19 -0.04 2.02 2.03 3h3xR1 PRO 227 HG2 -0.12 0.02 0.09 -0.04 2.03 1.98 3h3xR1 PRO 227 HG3 -0.09 0.05 0.09 -0.04 2.03 2.03 3h3xR1 PRO 227 HD2 -0.07 0.07 0.17 -0.04 3.68 3.81 3h3xR1 PRO 227 HD3 -0.07 0.18 0.50 -0.04 3.65 4.23 3h3xR1 HIS 228 H 0.07 -0.00 0.13 -0.55 8.41 8.05 3h3xR1 HIS 228 HA 0.10 -0.21 0.46 -0.75 4.63 4.23 3h3xR1 HIS 228 HB2 0.04 0.14 -0.06 -0.04 3.26 3.33 3h3xR1 HIS 228 HB3 0.06 0.08 0.04 -0.04 3.20 3.33 3h3xR1 HIS 228 HD2 0.01 0.04 -0.09 -0.04 6.97 6.89 3h3xR1 HIS 228 HE1 0.07 0.28 -0.10 -0.04 7.75 7.96 3h3xR1 THR 229 H 0.25 -0.16 0.14 -0.55 8.28 7.96 3h3xR1 THR 229 HA 0.14 0.35 0.43 -0.75 4.39 4.55 3h3xR1 THR 229 HB 0.37 0.08 0.19 -0.04 4.32 4.92 3h3xR1 THR 229 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 3h3xR1 GLN 230 H 0.21 0.67 0.21 -0.55 8.47 9.02 3h3xR1 GLN 230 HA 0.16 0.05 0.69 -0.75 4.36 4.51 3h3xR1 GLN 230 HB2 0.10 0.11 -0.16 -0.04 2.15 2.16 3h3xR1 GLN 230 HB3 0.09 -0.00 0.21 -0.04 2.02 2.28 3h3xR1 GLN 230 HG2 0.05 -0.04 0.02 -0.04 2.40 2.38 3h3xR1 GLN 230 HG3 0.09 -0.01 0.07 -0.04 2.39 2.49 3h3xR1 GLN 230 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3h3xR1 GLN 230 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 3h3xR1 PHE 231 H 0.11 -0.06 0.09 -0.55 8.34 7.93 3h3xR1 PHE 231 HA 0.01 0.18 0.78 -0.75 4.62 4.83 3h3xR1 PHE 231 HB2 -0.04 -0.07 0.16 -0.04 3.15 3.17 3h3xR1 PHE 231 HB3 -0.02 0.08 -0.28 -0.04 3.06 2.80 3h3xR1 PHE 231 HD2 -0.03 -0.08 0.00 -0.04 7.28 7.13 3h3xR1 PHE 231 HE2 -0.14 -0.05 -0.14 -0.04 7.38 7.01 3h3xR1 PHE 231 HZ -0.13 -0.01 -0.07 -0.04 7.32 7.07 3h3xR1 THR 232 H -0.31 -0.03 0.14 -0.55 8.28 7.54 3h3xR1 THR 232 HA -0.40 0.24 0.91 -0.75 4.39 4.39 3h3xR1 THR 232 HB -0.29 0.09 -0.02 -0.04 4.32 4.06 3h3xR1 THR 232 HG23 -0.82 -0.01 -0.06 -0.04 1.22 0.29 3h3xR1 VAL 233 H -0.14 0.72 0.21 -0.55 8.24 8.48 3h3xR1 VAL 233 HA -0.04 0.12 0.59 -0.75 4.13 4.04 3h3xR1 VAL 233 HB 0.07 0.02 -0.03 -0.04 2.12 2.14 3h3xR1 VAL 233 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.63 3h3xR1 VAL 233 HG23 0.01 -0.00 -0.52 -0.04 0.95 0.40 3h3xR1 VAL 234 H -0.09 0.13 0.06 -0.55 8.24 7.79 3h3xR1 VAL 234 HA -0.36 0.04 0.45 -0.75 4.13 3.51 3h3xR1 VAL 234 HB -0.92 0.02 0.00 -0.04 2.12 1.18 3h3xR1 VAL 234 HG13 -1.41 0.02 -0.18 -0.04 0.97 -0.65 3h3xR1 VAL 234 HG23 -0.41 -0.00 -0.02 -0.04 0.95 0.47 3h3xR1 GLY 235 H -0.30 0.13 0.13 -0.55 8.43 7.85 3h3xR1 GLY 235 HA2 -0.11 0.00 0.22 -0.51 4.01 3.62 3h3xR1 GLY 235 HA3 0.00 0.29 0.49 -0.51 4.01 4.28 3h3xR1 GLY 236 H -0.11 0.53 -0.30 -0.55 8.43 8.00 3h3xR1 GLY 236 HA2 -0.07 -0.08 0.25 -0.51 4.01 3.59 3h3xR1 GLY 236 HA3 -0.04 0.31 1.06 -0.51 4.01 4.83 3h3xR1 CYS 237 H -0.07 0.60 0.25 -0.55 8.50 8.73 3h3xR1 CYS 237 HA -0.12 0.17 1.10 -0.75 4.58 4.98 3h3xR1 CYS 237 HB2 -0.04 -0.02 0.01 -0.04 2.97 2.88 3h3xR1 CYS 237 HB3 0.11 -0.02 0.18 -0.04 2.97 3.19 3h3xR1 SER 238 H -0.00 0.68 0.26 -0.55 8.46 8.85 3h3xR1 SER 238 HA -0.10 0.18 0.81 -0.75 4.49 4.62 3h3xR1 SER 238 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 3h3xR1 SER 238 HB3 0.03 -0.00 -0.13 -0.04 3.93 3.78 3h3xR1 ASN 239 H -0.02 0.14 -0.02 -0.55 8.53 8.09 3h3xR1 ASN 239 HA 0.02 0.11 0.39 -0.75 4.76 4.52 3h3xR1 ASN 239 HB2 0.09 0.06 0.16 -0.04 2.88 3.15 3h3xR1 ASN 239 HB3 -0.00 0.02 0.25 -0.04 2.79 3.01 3h3xR1 ASN 239 HD21 -0.10 0.25 0.10 -0.04 7.03 7.23 3h3xR1 ASN 239 HD22 -0.17 0.56 0.15 -0.04 7.74 8.23 3h3xR1 TYR 240 H 0.07 0.43 0.24 -0.55 8.29 8.48 3h3xR1 TYR 240 HA 0.01 0.11 0.37 -0.75 4.56 4.30 3h3xR1 TYR 240 HB2 0.02 -0.01 0.11 -0.04 3.06 3.13 3h3xR1 TYR 240 HB3 0.01 0.02 0.03 -0.04 2.98 3.00 3h3xR1 TYR 240 HD2 0.02 0.05 0.07 -0.04 7.15 7.25 3h3xR1 TYR 240 HE2 0.03 0.10 0.09 -0.04 6.85 7.02 3h3xR1 GLN 241 H 0.10 0.11 -0.13 -0.55 8.47 8.00 3h3xR1 GLN 241 HA 0.05 0.08 0.55 -0.75 4.36 4.29 3h3xR1 GLN 241 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 3h3xR1 GLN 241 HB3 0.01 0.10 -0.05 -0.04 2.02 2.03 3h3xR1 GLN 241 HG2 0.02 -0.03 0.09 -0.04 2.40 2.44 3h3xR1 GLN 241 HG3 0.03 0.00 0.04 -0.04 2.39 2.43 3h3xR1 GLN 241 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 3h3xR1 GLN 241 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3h3xR1 GLY 242 H -0.02 0.18 -0.34 -0.55 8.43 7.70 3h3xR1 GLY 242 HA2 -0.08 0.03 0.29 -0.51 4.01 3.74 3h3xR1 GLY 242 HA3 -0.10 0.08 0.29 -0.51 4.01 3.77 3h3xR1 LEU 243 H 0.01 0.29 -0.64 -0.55 8.37 7.48 3h3xR1 LEU 243 HA -0.02 0.12 0.70 -0.75 4.35 4.40 3h3xR1 LEU 243 HB2 0.06 0.14 0.01 -0.04 1.64 1.81 3h3xR1 LEU 243 HB3 0.03 -0.04 0.09 -0.04 1.64 1.68 3h3xR1 LEU 243 HG -0.02 -0.01 -0.13 -0.04 1.64 1.45 3h3xR1 LEU 243 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 3h3xR1 LEU 243 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 3h3xR1 THR 244 H 0.00 0.47 -0.21 -0.55 8.28 8.00 3h3xR1 THR 244 HA 0.02 0.21 0.77 -0.75 4.39 4.63 3h3xR1 THR 244 HB 0.02 -0.18 0.12 -0.04 4.32 4.23 3h3xR1 THR 244 HG23 0.03 0.03 -0.00 -0.04 1.22 1.24 3h3xR1 LYS 245 H 0.01 0.14 0.15 -0.55 8.42 8.17 3h3xR1 LYS 245 HA 0.02 0.11 0.25 -0.75 4.32 3.95 3h3xR1 LYS 245 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 3h3xR1 LYS 245 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 3h3xR1 LYS 245 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.25 3h3xR1 LYS 245 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 3h3xR1 LYS 245 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 3h3xR1 LYS 245 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3h3xR1 LYS 245 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3h3xR1 LYS 245 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h3xR1 ASP 246 H 0.01 0.09 -0.04 -0.55 8.40 7.92 3h3xR1 ASP 246 HA 0.02 0.05 0.38 -0.75 4.63 4.33 3h3xR1 ASP 246 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 3h3xR1 ASP 246 HB3 0.01 0.04 -0.04 -0.04 2.70 2.68 3h3xR1 PRO 247 HA 0.02 0.03 0.49 -0.51 4.44 4.47 3h3xR1 PRO 247 HB2 -0.02 0.16 -0.06 -0.04 2.28 2.32 3h3xR1 PRO 247 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 3h3xR1 PRO 247 HG2 -0.00 0.25 0.01 -0.04 2.03 2.25 3h3xR1 PRO 247 HG3 0.00 0.00 0.02 -0.04 2.03 2.01 3h3xR1 PRO 247 HD2 0.01 0.14 -0.24 -0.04 3.68 3.55 3h3xR1 PRO 247 HD3 0.01 0.02 0.08 -0.04 3.65 3.72 3h3xR1 LEU 248 H 0.01 0.46 -0.32 -0.55 8.37 7.98 3h3xR1 LEU 248 HA 0.06 0.02 0.42 -0.75 4.35 4.09 3h3xR1 LEU 248 HB2 0.02 0.19 0.02 -0.04 1.64 1.83 3h3xR1 LEU 248 HB3 0.05 -0.07 -0.07 -0.04 1.64 1.50 3h3xR1 LEU 248 HG -0.06 0.13 -0.05 -0.04 1.64 1.62 3h3xR1 LEU 248 HD13 -0.00 -0.00 -0.24 -0.04 0.93 0.64 3h3xR1 LEU 248 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 3h3xR1 ALA 249 H 0.04 0.53 -0.10 -0.55 8.40 8.32 3h3xR1 ALA 249 HA 0.04 0.02 0.58 -0.75 4.34 4.23 3h3xR1 ALA 249 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 3h3xR1 ASN 250 H 0.05 0.52 -0.09 -0.55 8.53 8.46 3h3xR1 ASN 250 HA 0.02 -0.01 0.40 -0.75 4.76 4.43 3h3xR1 ASN 250 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 3h3xR1 ASN 250 HB3 0.05 0.13 0.12 -0.04 2.79 3.05 3h3xR1 ASN 250 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 3h3xR1 ASN 250 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 3h3xR1 TYR 251 H 0.16 0.54 -0.15 -0.55 8.29 8.29 3h3xR1 TYR 251 HA -0.01 0.01 0.46 -0.75 4.56 4.26 3h3xR1 TYR 251 HB2 -0.02 0.10 0.11 -0.04 3.06 3.21 3h3xR1 TYR 251 HB3 -0.01 0.12 0.18 -0.04 2.98 3.23 3h3xR1 TYR 251 HD2 -0.01 0.12 0.00 -0.04 7.15 7.22 3h3xR1 TYR 251 HE2 -0.00 -0.02 -0.15 -0.04 6.85 6.63 3h3xR1 LEU 252 H 0.12 0.54 -0.20 -0.55 8.37 8.28 3h3xR1 LEU 252 HA -0.08 -0.02 0.42 -0.75 4.35 3.91 3h3xR1 LEU 252 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 3h3xR1 LEU 252 HB3 0.04 0.15 0.21 -0.04 1.64 2.00 3h3xR1 LEU 252 HG -0.00 -0.01 -0.18 -0.04 1.64 1.41 3h3xR1 LEU 252 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 3h3xR1 LEU 252 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3h3xR1 ALA 253 H 0.00 0.65 -0.06 -0.55 8.40 8.45 3h3xR1 ALA 253 HA -0.02 -0.00 0.47 -0.75 4.34 4.03 3h3xR1 ALA 253 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3h3xR1 LEU 254 H -0.03 0.77 -0.04 -0.55 8.37 8.51 3h3xR1 LEU 254 HA -0.03 -0.02 0.45 -0.75 4.35 4.00 3h3xR1 LEU 254 HB2 -0.06 0.14 0.18 -0.04 1.64 1.86 3h3xR1 LEU 254 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.51 3h3xR1 LEU 254 HG -0.01 0.02 0.06 -0.04 1.64 1.67 3h3xR1 LEU 254 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3h3xR1 LEU 254 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3h3xR1 SER 255 H -0.18 0.68 -0.10 -0.55 8.46 8.31 3h3xR1 SER 255 HA -0.11 -0.01 0.48 -0.75 4.49 4.10 3h3xR1 SER 255 HB2 -0.24 0.14 0.18 -0.04 3.95 3.99 3h3xR1 SER 255 HB3 -0.14 -0.07 -0.01 -0.04 3.93 3.67 3h3xR1 LYS 256 H -0.07 0.65 -0.12 -0.55 8.42 8.33 3h3xR1 LYS 256 HA -0.04 0.00 0.54 -0.75 4.32 4.07 3h3xR1 LYS 256 HB2 -0.03 0.19 0.19 -0.04 1.87 2.18 3h3xR1 LYS 256 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 3h3xR1 LYS 256 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 3h3xR1 LYS 256 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 3h3xR1 LYS 256 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 3h3xR1 LYS 256 HD3 -0.03 0.06 -0.07 -0.04 1.68 1.60 3h3xR1 LYS 256 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3h3xR1 LYS 256 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3h3xR1 GLU 257 H -0.02 0.53 -0.14 -0.55 8.60 8.43 3h3xR1 GLU 257 HA 0.01 0.01 0.52 -0.75 4.29 4.08 3h3xR1 GLU 257 HB2 -0.01 0.04 0.13 -0.04 2.09 2.21 3h3xR1 GLU 257 HB3 -0.02 0.23 0.20 -0.04 1.99 2.36 3h3xR1 GLU 257 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.20 3h3xR1 GLU 257 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.24 3h3xR1 VAL 258 H -0.01 0.49 -0.15 -0.55 8.24 8.03 3h3xR1 VAL 258 HA 0.07 0.01 0.46 -0.75 4.13 3.91 3h3xR1 VAL 258 HB 0.00 0.12 0.23 -0.04 2.12 2.44 3h3xR1 VAL 258 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 3h3xR1 VAL 258 HG23 0.02 -0.01 0.01 -0.04 0.95 0.92 3h3xR1 CYS 259 H 0.01 0.75 0.02 -0.55 8.50 8.73 3h3xR1 CYS 259 HA 0.04 -0.02 0.40 -0.75 4.58 4.25 3h3xR1 CYS 259 HB2 -0.02 0.06 0.19 -0.04 2.97 3.15 3h3xR1 CYS 259 HB3 -0.03 -0.02 0.06 -0.04 2.97 2.94 3h3xR1 GLN 260 H 0.02 0.53 -0.30 -0.55 8.47 8.17 3h3xR1 GLN 260 HA -0.00 0.03 0.51 -0.75 4.36 4.14 3h3xR1 GLN 260 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 3h3xR1 GLN 260 HB3 0.04 0.20 0.20 -0.04 2.02 2.42 3h3xR1 GLN 260 HG2 0.05 -0.02 -0.15 -0.04 2.40 2.23 3h3xR1 GLN 260 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 3h3xR1 GLN 260 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 3h3xR1 GLN 260 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 3h3xR1 PHE 261 H 0.18 0.49 -0.17 -0.55 8.34 8.29 3h3xR1 PHE 261 HA -0.04 0.00 0.40 -0.75 4.62 4.23 3h3xR1 PHE 261 HB2 -0.03 0.03 0.13 -0.04 3.15 3.25 3h3xR1 PHE 261 HB3 -0.00 0.17 0.18 -0.04 3.06 3.37 3h3xR1 PHE 261 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.19 3h3xR1 PHE 261 HE2 -0.17 0.01 -0.02 -0.04 7.38 7.15 3h3xR1 PHE 261 HZ -0.41 0.16 0.04 -0.04 7.32 7.07 3h3xR1 VAL 262 H 0.12 0.48 -0.15 -0.55 8.24 8.13 3h3xR1 VAL 262 HA 0.07 -0.08 0.55 -0.75 4.13 3.92 3h3xR1 VAL 262 HB 0.05 0.12 0.15 -0.04 2.12 2.40 3h3xR1 VAL 262 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3h3xR1 VAL 262 HG23 0.23 0.04 0.02 -0.04 0.95 1.20 3h3xR1 ASN 263 H -0.04 0.55 -0.11 -0.55 8.53 8.38 3h3xR1 ASN 263 HA -0.12 0.04 0.61 -0.75 4.76 4.55 3h3xR1 ASN 263 HB2 -0.06 0.07 0.14 -0.04 2.88 3.00 3h3xR1 ASN 263 HB3 -0.08 -0.02 0.10 -0.04 2.79 2.75 3h3xR1 ASN 263 HD21 -0.07 -0.07 -0.01 -0.04 7.03 6.85 3h3xR1 ASN 263 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.62 3h3xR1 GLU 264 H -0.12 0.39 -0.14 -0.55 8.60 8.19 3h3xR1 GLU 264 HA -0.09 0.16 0.79 -0.75 4.29 4.39 3h3xR1 GLU 264 HB2 -0.10 -0.02 0.06 -0.04 2.09 1.99 3h3xR1 GLU 264 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.79 3h3xR1 GLU 264 HG2 -0.04 0.01 -0.05 -0.04 2.34 2.22 3h3xR1 GLU 264 HG3 -0.03 0.10 0.00 -0.04 2.34 2.37 3h3xR1 CYS 265 H -0.35 0.37 -0.06 -0.55 8.50 7.91 3h3xR1 CYS 265 HA -0.34 0.23 0.94 -0.75 4.58 4.65 3h3xR1 CYS 265 HB2 -1.49 0.06 0.16 -0.04 2.97 1.66 3h3xR1 CYS 265 HB3 -0.86 -0.04 -0.03 -0.04 2.97 2.00 3h3xR1 TYR 266 H -0.26 0.30 0.23 -0.55 8.29 8.02 3h3xR1 TYR 266 HA -0.22 0.00 0.36 -0.75 4.56 3.95 3h3xR1 TYR 266 HB2 -0.01 -0.04 0.16 -0.04 3.06 3.13 3h3xR1 TYR 266 HB3 -0.16 0.11 0.32 -0.04 2.98 3.21 3h3xR1 TYR 266 HD2 -0.50 -0.05 0.05 -0.04 7.15 6.60 3h3xR1 TYR 266 HE2 -0.52 0.00 -0.07 -0.04 6.85 6.22 3h3xR1 ILE 267 H -0.19 0.63 0.06 -0.55 8.25 8.19 3h3xR1 ILE 267 HA -0.44 -0.02 0.30 -0.75 4.18 3.27 3h3xR1 ILE 267 HB -0.19 0.14 0.09 -0.04 1.89 1.89 3h3xR1 ILE 267 HG12 -0.31 0.11 0.02 -0.04 1.49 1.26 3h3xR1 ILE 267 HG13 -0.23 -0.03 -0.02 -0.04 1.21 0.88 3h3xR1 ILE 267 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 3h3xR1 ILE 267 HD13 -0.50 0.02 -0.12 -0.04 0.88 0.25 3h3xR1 PRO 268 HA -0.07 0.05 0.55 -0.51 4.44 4.46 3h3xR1 PRO 268 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 3h3xR1 PRO 268 HB3 -0.02 0.28 0.11 -0.04 2.02 2.36 3h3xR1 PRO 268 HG2 -0.07 0.21 -0.08 -0.04 2.03 2.05 3h3xR1 PRO 268 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 3h3xR1 PRO 268 HD2 -0.13 -0.09 -0.68 -0.04 3.68 2.74 3h3xR1 PRO 268 HD3 -0.13 0.12 -0.07 -0.04 3.65 3.53 3h3xR1 ASP 269 H -0.02 0.75 -0.21 -0.55 8.40 8.38 3h3xR1 ASP 269 HA 0.11 -0.03 0.40 -0.75 4.63 4.35 3h3xR1 ASP 269 HB2 0.06 0.09 0.12 -0.04 2.71 2.94 3h3xR1 ASP 269 HB3 0.29 -0.10 -0.03 -0.04 2.70 2.81 3h3xR1 LEU 270 H -0.27 0.79 0.01 -0.55 8.37 8.36 3h3xR1 LEU 270 HA -0.24 -0.04 0.31 -0.75 4.35 3.63 3h3xR1 LEU 270 HB2 -0.67 -0.01 0.12 -0.04 1.64 1.03 3h3xR1 LEU 270 HB3 -0.39 0.11 0.20 -0.04 1.64 1.52 3h3xR1 LEU 270 HG -0.25 -0.01 -0.17 -0.04 1.64 1.17 3h3xR1 LEU 270 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 3h3xR1 LEU 270 HD23 -0.41 -0.01 0.07 -0.04 0.89 0.49 3h3xR1 LEU 271 H -0.15 0.69 -0.16 -0.55 8.37 8.20 3h3xR1 LEU 271 HA -0.11 -0.03 0.37 -0.75 4.35 3.83 3h3xR1 LEU 271 HB2 -0.08 0.15 0.14 -0.04 1.64 1.81 3h3xR1 LEU 271 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.46 3h3xR1 LEU 271 HG -0.15 0.12 -0.05 -0.04 1.64 1.52 3h3xR1 LEU 271 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3h3xR1 LEU 271 HD23 -0.14 -0.04 -0.05 -0.04 0.89 0.61 3h3xR1 ALA 272 H -0.00 0.68 -0.06 -0.55 8.40 8.47 3h3xR1 ALA 272 HA 0.04 0.05 0.55 -0.75 4.34 4.22 3h3xR1 ALA 272 HB3 0.14 -0.01 0.10 -0.04 1.41 1.60 3h3xR1 VAL 273 H 0.08 0.66 0.00 -0.55 8.24 8.43 3h3xR1 VAL 273 HA 0.26 -0.05 0.40 -0.75 4.13 3.98 3h3xR1 VAL 273 HB -0.07 0.17 0.12 -0.04 2.12 2.30 3h3xR1 VAL 273 HG13 -0.68 -0.01 -0.18 -0.04 0.97 0.06 3h3xR1 VAL 273 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.88 3h3xR1 ALA 274 H -0.07 0.64 -0.19 -0.55 8.40 8.23 3h3xR1 ALA 274 HA -0.08 -0.04 0.19 -0.75 4.34 3.65 3h3xR1 ALA 274 HB3 -0.10 0.02 0.03 -0.04 1.41 1.33 3h3xR1 GLY 275 H -0.00 0.47 -0.35 -0.55 8.43 8.01 3h3xR1 GLY 275 HA2 -0.07 0.02 0.36 -0.51 4.01 3.81 3h3xR1 GLY 275 HA3 -0.16 0.05 0.33 -0.51 4.01 3.72 3h3xR1 PHE 276 H 0.24 0.47 -0.17 -0.55 8.34 8.33 3h3xR1 PHE 276 HA 0.02 0.08 0.65 -0.75 4.62 4.62 3h3xR1 PHE 276 HB2 0.12 0.09 0.11 -0.04 3.15 3.43 3h3xR1 PHE 276 HB3 -0.07 -0.07 0.02 -0.04 3.06 2.90 3h3xR1 PHE 276 HD2 0.03 0.14 -0.02 -0.04 7.28 7.39 3h3xR1 PHE 276 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 3h3xR1 PHE 276 HZ 0.01 -0.07 0.00 -0.04 7.32 7.22 3h3xR1 TYR 277 H 0.35 0.47 -0.24 -0.55 8.29 8.32 3h3xR1 TYR 277 HA 0.52 0.15 0.93 -0.75 4.56 5.41 3h3xR1 TYR 277 HB2 -0.03 0.09 0.06 -0.04 3.06 3.14 3h3xR1 TYR 277 HB3 0.32 -0.14 0.20 -0.04 2.98 3.32 3h3xR1 TYR 277 HD2 0.01 0.18 0.04 -0.04 7.15 7.34 3h3xR1 TYR 277 HE2 -0.30 0.12 0.11 -0.04 6.85 6.74 3h3xR1 LYS 278 H 0.19 0.31 -0.37 -0.55 8.42 8.00 3h3xR1 LYS 278 HA 0.14 0.08 0.42 -0.75 4.32 4.21 3h3xR1 LYS 278 HB2 0.08 -0.00 0.07 -0.04 1.87 1.98 3h3xR1 LYS 278 HB3 0.07 -0.04 -0.03 -0.04 1.79 1.74 3h3xR1 LYS 278 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 3h3xR1 LYS 278 HG3 0.03 0.18 0.12 -0.04 1.46 1.75 3h3xR1 LYS 278 HD2 -0.02 0.03 0.11 -0.04 1.69 1.77 3h3xR1 LYS 278 HD3 -0.00 -0.09 0.05 -0.04 1.68 1.60 3h3xR1 LYS 278 HE2 -0.07 -0.01 0.16 -0.04 2.99 3.03 3h3xR1 LYS 278 HE3 -0.07 -0.10 0.08 -0.04 2.99 2.85 3h3xR1 ASP 279 H 0.27 0.17 -0.24 -0.55 8.40 8.04 3h3xR1 ASP 279 HA 0.10 0.09 0.53 -0.75 4.63 4.59 3h3xR1 ASP 279 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 3h3xR1 ASP 279 HB3 0.13 0.03 0.09 -0.04 2.70 2.91 3h3xR1 TRP 280 H 0.64 0.50 -0.27 -0.55 7.97 8.30 3h3xR1 TRP 280 HA 0.18 0.06 0.73 -0.75 4.62 4.83 3h3xR1 TRP 280 HB2 0.29 0.31 0.17 -0.04 3.23 3.96 3h3xR1 TRP 280 HB3 0.27 -0.15 0.11 -0.04 3.23 3.43 3h3xR1 TRP 280 HD1 0.43 -0.02 0.01 -0.04 7.22 7.60 3h3xR1 TRP 280 HE1 0.15 0.03 0.02 -0.04 10.20 10.36 3h3xR1 TRP 280 HE3 0.25 -0.08 0.01 -0.04 7.59 7.72 3h3xR1 TRP 280 HZ2 -0.03 -0.03 0.05 -0.04 7.44 7.38 3h3xR1 TRP 280 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.14 3h3xR1 TRP 280 HH2 -0.03 0.07 0.12 -0.04 7.19 7.31 3h3xR1 GLY 281 H 0.20 0.55 -0.38 -0.55 8.43 8.26 3h3xR1 GLY 281 HA2 0.12 -0.00 0.59 -0.51 4.01 4.21 3h3xR1 GLY 281 HA3 0.10 0.09 0.32 -0.51 4.01 4.01 3h3xR1 GLY 282 H 0.03 0.40 -0.38 -0.55 8.43 7.93 3h3xR1 GLY 282 HA2 0.04 0.20 0.85 -0.51 4.01 4.58 3h3xR1 GLY 282 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.81 3h3xR1 ILE 283 H 0.01 0.29 -0.06 -0.55 8.25 7.95 3h3xR1 ILE 283 HA -0.10 0.21 0.91 -0.75 4.18 4.44 3h3xR1 ILE 283 HB -0.52 -0.07 0.16 -0.04 1.89 1.42 3h3xR1 ILE 283 HG12 -0.37 0.13 -0.09 -0.04 1.49 1.12 3h3xR1 ILE 283 HG13 -0.37 -0.01 -0.21 -0.04 1.21 0.58 3h3xR1 ILE 283 HG23 -0.51 0.02 -0.03 -0.04 0.93 0.38 3h3xR1 ILE 283 HD13 -1.42 -0.03 -0.04 -0.04 0.88 -0.64 3h3xR1 GLY 284 H 0.02 0.31 0.16 -0.55 8.43 8.37 3h3xR1 GLY 284 HA2 0.14 0.45 0.39 -0.51 4.01 4.48 3h3xR1 GLY 284 HA3 0.20 -0.07 0.38 -0.51 4.01 4.01 3h3xR1 GLY 285 H 0.09 0.10 -0.14 -0.55 8.43 7.93 3h3xR1 GLY 285 HA2 0.18 -0.08 0.09 -0.51 4.01 3.70 3h3xR1 GLY 285 HA3 0.13 0.22 0.16 -0.51 4.01 4.01 3h3xR1 THR 286 H 0.20 0.09 0.02 -0.55 8.28 8.04 3h3xR1 THR 286 HA 0.03 0.22 0.53 -0.75 4.39 4.42 3h3xR1 THR 286 HB -0.01 -0.16 0.17 -0.04 4.32 4.27 3h3xR1 THR 286 HG23 0.21 0.04 -0.17 -0.04 1.22 1.26 3h3xR1 SER 287 H -0.15 0.01 0.17 -0.55 8.46 7.94 3h3xR1 SER 287 HA -0.11 0.29 1.00 -0.75 4.49 4.92 3h3xR1 SER 287 HB2 -0.09 0.02 0.03 -0.04 3.95 3.87 3h3xR1 SER 287 HB3 -0.09 -0.15 0.05 -0.04 3.93 3.70 3h3xR1 ASN 288 H -0.31 0.03 0.21 -0.55 8.53 7.93 3h3xR1 ASN 288 HA -0.17 0.32 1.15 -0.75 4.76 5.29 3h3xR1 ASN 288 HB2 -0.12 0.06 0.27 -0.04 2.88 3.06 3h3xR1 ASN 288 HB3 -0.07 0.11 0.16 -0.04 2.79 2.94 3h3xR1 ASN 288 HD21 -0.02 -0.08 0.07 -0.04 7.03 6.96 3h3xR1 ASN 288 HD22 -0.02 0.87 0.23 -0.04 7.74 8.78 3h3xR1 TYR 289 H 0.02 0.69 0.39 -0.55 8.29 8.84 3h3xR1 TYR 289 HA -0.05 0.42 1.15 -0.75 4.56 5.33 3h3xR1 TYR 289 HB2 -0.00 -0.06 0.00 -0.04 3.06 2.96 3h3xR1 TYR 289 HB3 0.01 -0.05 -0.01 -0.04 2.98 2.89 3h3xR1 TYR 289 HD2 0.03 -0.02 -0.24 -0.04 7.15 6.89 3h3xR1 TYR 289 HE2 0.08 0.02 -0.26 -0.04 6.85 6.66 3h3xR1 LEU 290 H -0.09 0.54 0.30 -0.55 8.37 8.58 3h3xR1 LEU 290 HA -0.23 0.32 0.95 -0.75 4.35 4.63 3h3xR1 LEU 290 HB2 -0.55 0.04 -0.09 -0.04 1.64 1.00 3h3xR1 LEU 290 HB3 -0.64 -0.00 -0.05 -0.04 1.64 0.91 3h3xR1 LEU 290 HG -0.80 -0.13 -0.36 -0.04 1.64 0.31 3h3xR1 LEU 290 HD13 -0.40 0.04 -0.05 -0.04 0.93 0.47 3h3xR1 LEU 290 HD23 -1.25 -0.00 -0.15 -0.04 0.89 -0.56 3h3xR1 ALA 291 H -0.16 0.63 0.28 -0.55 8.40 8.60 3h3xR1 ALA 291 HA -0.27 0.01 0.66 -0.75 4.34 3.98 3h3xR1 ALA 291 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 3h3xR1 PHE 292 H -0.10 0.11 0.11 -0.55 8.34 7.91 3h3xR1 PHE 292 HA 0.01 0.15 0.81 -0.75 4.62 4.84 3h3xR1 PHE 292 HB2 0.02 0.01 -0.12 -0.04 3.15 3.03 3h3xR1 PHE 292 HB3 0.05 0.01 0.03 -0.04 3.06 3.11 3h3xR1 PHE 292 HD2 -0.02 0.09 -0.02 -0.04 7.28 7.29 3h3xR1 PHE 292 HE2 0.10 0.01 -0.38 -0.04 7.38 7.07 3h3xR1 PHE 292 HZ 0.29 0.03 -0.19 -0.04 7.32 7.41 3h3xR1 GLY 293 H 0.09 -0.10 -0.18 -0.55 8.43 7.69 3h3xR1 GLY 293 HA2 0.08 0.36 0.16 -0.51 4.01 4.10 3h3xR1 GLY 293 HA3 -0.00 0.11 0.27 -0.51 4.01 3.87 3h3xR1 GLU 294 H 0.07 0.54 0.19 -0.55 8.60 8.85 3h3xR1 GLU 294 HA -0.11 0.11 0.55 -0.75 4.29 4.08 3h3xR1 GLU 294 HB2 -0.12 -0.04 -0.13 -0.04 2.09 1.75 3h3xR1 GLU 294 HB3 -0.61 0.05 -0.01 -0.04 1.99 1.37 3h3xR1 GLU 294 HG2 -0.54 0.21 0.06 -0.04 2.34 2.03 3h3xR1 GLU 294 HG3 -1.67 -0.03 0.08 -0.04 2.34 0.69 3h3xR1 PHE 295 H -0.61 0.13 0.13 -0.55 8.34 7.45 3h3xR1 PHE 295 HA -0.33 0.07 0.36 -0.75 4.62 3.96 3h3xR1 PHE 295 HB2 -0.27 0.03 0.25 -0.04 3.15 3.12 3h3xR1 PHE 295 HB3 -0.50 0.06 0.13 -0.04 3.06 2.71 3h3xR1 PHE 295 HD2 -1.04 0.03 -0.11 -0.04 7.28 6.12 3h3xR1 PHE 295 HE2 -0.81 0.05 -0.02 -0.04 7.38 6.55 3h3xR1 PHE 295 HZ -0.85 0.02 -0.11 -0.04 7.32 6.34 3h3xR1 ALA 296 H -0.09 0.04 -0.05 -0.55 8.40 7.75 3h3xR1 ALA 296 HA -0.06 0.31 0.44 -0.75 4.34 4.28 3h3xR1 ALA 296 HB3 -0.14 0.01 -0.18 -0.04 1.41 1.06 3h3xR1 THR 297 H -0.00 0.44 0.10 -0.55 8.28 8.28 3h3xR1 THR 297 HA 0.01 0.14 0.71 -0.75 4.39 4.50 3h3xR1 THR 297 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 3h3xR1 THR 297 HG23 0.06 0.03 0.00 -0.04 1.22 1.27 3h3xR1 ASP 298 H -0.01 0.13 -0.21 -0.55 8.40 7.76 3h3xR1 ASP 298 HA 0.00 0.17 0.78 -0.75 4.63 4.83 3h3xR1 ASP 298 HB2 0.01 0.08 -0.15 -0.04 2.71 2.60 3h3xR1 ASP 298 HB3 0.00 0.07 0.08 -0.04 2.70 2.81 3h3xR1 ASP 299 H -0.00 0.25 -0.12 -0.55 8.40 7.98 3h3xR1 ASP 299 HA 0.04 0.22 0.82 -0.75 4.63 4.96 3h3xR1 ASP 299 HB2 -0.01 0.03 -0.04 -0.04 2.71 2.65 3h3xR1 ASP 299 HB3 -0.03 0.02 0.14 -0.04 2.70 2.79 3h3xR1 SER 300 H -0.00 0.09 -0.30 -0.55 8.46 7.70 3h3xR1 SER 300 HA -0.02 0.14 0.61 -0.75 4.49 4.46 3h3xR1 SER 300 HB2 -0.01 0.06 0.08 -0.04 3.95 4.04 3h3xR1 SER 300 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 3h3xR1 SER 301 H -0.01 0.16 -0.24 -0.55 8.46 7.83 3h3xR1 SER 301 HA -0.04 0.27 0.47 -0.75 4.49 4.43 3h3xR1 SER 301 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 3h3xR1 SER 301 HB3 -0.01 0.19 -0.18 -0.04 3.93 3.89 3h3xR1 PRO 302 HA -0.10 0.10 0.51 -0.51 4.44 4.44 3h3xR1 PRO 302 HB2 -0.08 -0.01 0.05 -0.04 2.28 2.21 3h3xR1 PRO 302 HB3 -0.20 0.06 0.08 -0.04 2.02 1.92 3h3xR1 PRO 302 HG2 -0.07 0.03 0.15 -0.04 2.03 2.10 3h3xR1 PRO 302 HG3 -0.16 0.29 0.20 -0.04 2.03 2.32 3h3xR1 PRO 302 HD2 -0.04 0.10 0.26 -0.04 3.68 3.96 3h3xR1 PRO 302 HD3 -0.08 0.24 0.23 -0.04 3.65 4.00 3h3xR1 GLU 303 H -0.01 0.16 -0.07 -0.55 8.60 8.13 3h3xR1 GLU 303 HA 0.01 0.10 0.48 -0.75 4.29 4.13 3h3xR1 GLU 303 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3h3xR1 GLU 303 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 3h3xR1 LYS 304 H 0.01 0.05 -0.27 -0.55 8.42 7.65 3h3xR1 LYS 304 HA 0.01 0.06 0.37 -0.75 4.32 4.00 3h3xR1 LYS 304 HB2 0.01 -0.11 0.04 -0.04 1.87 1.77 3h3xR1 LYS 304 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 3h3xR1 LYS 304 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 3h3xR1 LYS 304 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.34 3h3xR1 LYS 304 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3h3xR1 LYS 304 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3h3xR1 LYS 304 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 3h3xR1 LYS 304 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 3h3xR1 HIS 305 H 0.07 0.45 -0.14 -0.55 8.41 8.24 3h3xR1 HIS 305 HA -0.04 0.02 0.42 -0.75 4.63 4.28 3h3xR1 HIS 305 HB2 -0.08 -0.05 0.11 -0.04 3.26 3.20 3h3xR1 HIS 305 HB3 -0.09 0.09 0.22 -0.04 3.20 3.37 3h3xR1 HIS 305 HD2 -0.05 0.07 -0.16 -0.04 6.97 6.78 3h3xR1 HIS 305 HE1 -0.15 -0.22 -0.02 -0.04 7.75 7.32 3h3xR1 LEU 306 H 0.07 0.56 -0.02 -0.55 8.37 8.43 3h3xR1 LEU 306 HA 0.03 0.13 0.34 -0.75 4.35 4.10 3h3xR1 LEU 306 HB2 0.03 0.12 0.21 -0.04 1.64 1.96 3h3xR1 LEU 306 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 3h3xR1 LEU 306 HG 0.04 0.07 0.10 -0.04 1.64 1.80 3h3xR1 LEU 306 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.83 3h3xR1 LEU 306 HD23 0.11 0.02 0.08 -0.04 0.89 1.06 3h3xR1 ALA 307 H -0.01 0.28 -0.44 -0.55 8.40 7.68 3h3xR1 ALA 307 HA 0.00 0.09 0.40 -0.75 4.34 4.08 3h3xR1 ALA 307 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 3h3xR1 THR 308 H -0.06 0.39 -0.12 -0.55 8.28 7.95 3h3xR1 THR 308 HA -0.00 0.26 0.80 -0.75 4.39 4.70 3h3xR1 THR 308 HB 0.00 -0.10 0.15 -0.04 4.32 4.33 3h3xR1 THR 308 HG23 0.00 0.01 -0.07 -0.04 1.22 1.13 3h3xR1 SER 309 H -0.12 0.32 -0.17 -0.55 8.46 7.94 3h3xR1 SER 309 HA -0.11 -0.14 0.07 -0.75 4.49 3.55 3h3xR1 SER 309 HB2 -0.11 0.02 -0.09 -0.04 3.95 3.72 3h3xR1 SER 309 HB3 -0.04 0.09 -0.27 -0.04 3.93 3.67 3h3xR1 GLN 310 H 0.10 0.64 0.15 -0.55 8.47 8.82 3h3xR1 GLN 310 HA 0.17 0.09 0.60 -0.75 4.36 4.46 3h3xR1 GLN 310 HB2 0.28 0.05 0.24 -0.04 2.15 2.68 3h3xR1 GLN 310 HB3 0.33 -0.09 0.07 -0.04 2.02 2.28 3h3xR1 GLN 310 HG2 0.16 -0.03 0.07 -0.04 2.40 2.55 3h3xR1 GLN 310 HG3 0.13 0.09 0.14 -0.04 2.39 2.71 3h3xR1 GLN 310 HE21 0.24 -0.05 -0.01 -0.04 6.97 7.12 3h3xR1 GLN 310 HE22 0.14 -0.00 0.01 -0.04 7.69 7.80 3h3xR1 PHE 311 H 0.38 0.45 0.00 -0.55 8.34 8.63 3h3xR1 PHE 311 HA 0.11 0.15 0.74 -0.75 4.62 4.87 3h3xR1 PHE 311 HB2 0.22 -0.14 0.17 -0.04 3.15 3.37 3h3xR1 PHE 311 HB3 0.13 0.01 0.00 -0.04 3.06 3.15 3h3xR1 PHE 311 HD2 0.37 0.01 -0.27 -0.04 7.28 7.35 3h3xR1 PHE 311 HE2 0.27 0.02 -0.11 -0.04 7.38 7.52 3h3xR1 PHE 311 HZ 0.08 -0.01 -0.17 -0.04 7.32 7.18 3h3xR1 PRO 312 HA 0.03 0.11 -0.06 -0.51 4.44 4.01 3h3xR1 PRO 312 HB2 -0.01 0.16 -0.07 -0.04 2.28 2.33 3h3xR1 PRO 312 HB3 0.02 0.09 0.00 -0.04 2.02 2.09 3h3xR1 PRO 312 HG2 -0.09 -0.03 -0.19 -0.04 2.03 1.68 3h3xR1 PRO 312 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.98 3h3xR1 PRO 312 HD2 -0.18 -0.03 0.07 -0.04 3.68 3.50 3h3xR1 PRO 312 HD3 0.05 0.36 0.08 -0.04 3.65 4.10 3h3xR1 SER 313 H 0.01 0.25 0.06 -0.55 8.46 8.24 3h3xR1 SER 313 HA 0.02 -0.10 0.42 -0.75 4.49 4.08 3h3xR1 SER 313 HB2 0.10 0.05 0.08 -0.04 3.95 4.14 3h3xR1 SER 313 HB3 0.07 0.09 -0.40 -0.04 3.93 3.65 3h3xR1 GLY 314 H -0.01 0.40 0.28 -0.55 8.43 8.55 3h3xR1 GLY 314 HA2 0.01 0.09 0.21 -0.51 4.01 3.81 3h3xR1 GLY 314 HA3 -0.01 0.15 0.59 -0.51 4.01 4.23 3h3xR1 VAL 315 H -0.00 0.48 0.16 -0.55 8.24 8.33 3h3xR1 VAL 315 HA -0.11 0.29 0.97 -0.75 4.13 4.52 3h3xR1 VAL 315 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 3h3xR1 VAL 315 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 3h3xR1 VAL 315 HG23 -0.22 -0.02 -0.29 -0.04 0.95 0.38 3h3xR1 ILE 316 H 0.03 0.60 0.27 -0.55 8.25 8.60 3h3xR1 ILE 316 HA 0.04 0.29 0.95 -0.75 4.18 4.71 3h3xR1 ILE 316 HB 0.21 -0.09 0.03 -0.04 1.89 2.00 3h3xR1 ILE 316 HG12 0.03 0.18 -0.14 -0.04 1.49 1.52 3h3xR1 ILE 316 HG13 0.04 -0.08 -0.36 -0.04 1.21 0.77 3h3xR1 ILE 316 HG23 0.08 0.03 -0.34 -0.04 0.93 0.66 3h3xR1 ILE 316 HD13 0.02 0.00 -0.32 -0.04 0.88 0.54 3h3xR1 THR 317 H 0.03 0.34 0.17 -0.55 8.28 8.27 3h3xR1 THR 317 HA -0.01 0.11 0.95 -0.75 4.39 4.69 3h3xR1 THR 317 HB 0.03 0.04 0.07 -0.04 4.32 4.42 3h3xR1 THR 317 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 3h3xR1 GLY 318 H -0.04 0.12 0.00 -0.55 8.43 7.97 3h3xR1 GLY 318 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 3h3xR1 GLY 318 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 3h3xR1 ARG 319 H -0.05 0.49 -0.14 -0.55 8.46 8.21 3h3xR1 ARG 319 HA -0.07 0.03 0.18 -0.75 4.34 3.72 3h3xR1 ARG 319 HB2 -0.20 0.12 -0.14 -0.04 1.90 1.64 3h3xR1 ARG 319 HB3 -0.42 -0.04 0.17 -0.04 1.80 1.47 3h3xR1 ARG 319 HG2 -0.90 0.03 0.06 -0.04 1.67 0.81 3h3xR1 ARG 319 HG3 -0.23 -0.13 0.00 -0.04 1.67 1.28 3h3xR1 ARG 319 HD2 -0.20 -0.04 -0.10 -0.04 3.22 2.84 3h3xR1 ARG 319 HD3 -0.45 -0.01 -0.00 -0.04 3.22 2.72 3h3xR1 ASP 320 H -0.02 0.37 -0.52 -0.55 8.40 7.69 3h3xR1 ASP 320 HA -0.02 0.08 0.53 -0.75 4.63 4.47 3h3xR1 ASP 320 HB2 -0.01 0.14 0.09 -0.04 2.71 2.89 3h3xR1 ASP 320 HB3 0.01 0.00 0.24 -0.04 2.70 2.91 3h3xR1 LEU 321 H -0.00 0.41 0.18 -0.55 8.37 8.41 3h3xR1 LEU 321 HA 0.02 0.07 0.35 -0.75 4.35 4.03 3h3xR1 LEU 321 HB2 0.05 -0.01 0.07 -0.04 1.64 1.70 3h3xR1 LEU 321 HB3 0.08 0.04 0.02 -0.04 1.64 1.74 3h3xR1 LEU 321 HG 0.01 0.09 -0.01 -0.04 1.64 1.68 3h3xR1 LEU 321 HD13 0.21 -0.01 -0.05 -0.04 0.93 1.04 3h3xR1 LEU 321 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.61 3h3xR1 GLY 322 H 0.01 0.02 -0.38 -0.55 8.43 7.54 3h3xR1 GLY 322 HA2 0.02 0.16 0.53 -0.51 4.01 4.20 3h3xR1 GLY 322 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 3h3xR1 LYS 323 H 0.02 0.40 -0.46 -0.55 8.42 7.83 3h3xR1 LYS 323 HA 0.02 0.13 0.69 -0.75 4.32 4.41 3h3xR1 LYS 323 HB2 0.01 -0.02 -0.29 -0.04 1.87 1.52 3h3xR1 LYS 323 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 3h3xR1 LYS 323 HG2 0.03 -0.03 -0.16 -0.04 1.46 1.26 3h3xR1 LYS 323 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 3h3xR1 LYS 323 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 3h3xR1 LYS 323 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 3h3xR1 LYS 323 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3h3xR1 LYS 323 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3h3xR1 VAL 324 H 0.02 0.21 -0.03 -0.55 8.24 7.88 3h3xR1 VAL 324 HA 0.02 0.22 0.80 -0.75 4.13 4.42 3h3xR1 VAL 324 HB 0.01 -0.01 0.08 -0.04 2.12 2.17 3h3xR1 VAL 324 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3h3xR1 VAL 324 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 3h3xR1 ASP 325 H 0.03 0.53 0.30 -0.55 8.40 8.71 3h3xR1 ASP 325 HA 0.04 0.14 0.74 -0.75 4.63 4.79 3h3xR1 ASP 325 HB2 0.09 -0.02 0.03 -0.04 2.71 2.76 3h3xR1 ASP 325 HB3 0.08 -0.04 0.12 -0.04 2.70 2.82 3h3xR1 ASN 326 H 0.06 0.09 0.11 -0.55 8.53 8.24 3h3xR1 ASN 326 HA 0.05 0.18 0.66 -0.75 4.76 4.90 3h3xR1 ASN 326 HB2 0.06 -0.04 -0.00 -0.04 2.88 2.86 3h3xR1 ASN 326 HB3 0.06 0.00 0.04 -0.04 2.79 2.85 3h3xR1 ASN 326 HD21 0.03 0.04 -0.01 -0.04 7.03 7.06 3h3xR1 ASN 326 HD22 0.04 -0.05 0.02 -0.04 7.74 7.71 3h3xR1 VAL 327 H 0.08 0.16 0.04 -0.55 8.24 7.97 3h3xR1 VAL 327 HA 0.13 0.09 0.35 -0.75 4.13 3.95 3h3xR1 VAL 327 HB 0.13 -0.02 0.09 -0.04 2.12 2.29 3h3xR1 VAL 327 HG13 0.27 -0.03 -0.28 -0.04 0.97 0.88 3h3xR1 VAL 327 HG23 0.08 0.03 -0.02 -0.04 0.95 1.01 3h3xR1 ASP 328 H 0.46 0.24 0.10 -0.55 8.40 8.64 3h3xR1 ASP 328 HA 0.17 0.17 0.92 -0.75 4.63 5.14 3h3xR1 ASP 328 HB2 0.15 0.13 0.03 -0.04 2.71 2.98 3h3xR1 ASP 328 HB3 0.14 -0.00 0.15 -0.04 2.70 2.95 3h3xR1 LEU 329 H 0.19 0.26 0.01 -0.55 8.37 8.28 3h3xR1 LEU 329 HA 0.36 0.12 0.33 -0.75 4.35 4.41 3h3xR1 LEU 329 HB2 0.20 -0.00 0.05 -0.04 1.64 1.85 3h3xR1 LEU 329 HB3 0.40 0.04 -0.00 -0.04 1.64 2.03 3h3xR1 LEU 329 HG 0.08 0.06 -0.05 -0.04 1.64 1.68 3h3xR1 LEU 329 HD13 -0.05 0.00 -0.05 -0.04 0.93 0.79 3h3xR1 LEU 329 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.71 3h3xR1 GLY 330 H 0.19 0.08 -0.21 -0.55 8.43 7.95 3h3xR1 GLY 330 HA2 0.30 0.18 0.73 -0.51 4.01 4.70 3h3xR1 GLY 330 HA3 0.10 0.03 0.29 -0.51 4.01 3.92 3h3xR1 ALA 331 H 0.19 0.31 -0.48 -0.55 8.40 7.88 3h3xR1 ALA 331 HA 0.02 0.14 0.69 -0.75 4.34 4.43 3h3xR1 ALA 331 HB3 -0.32 0.04 0.09 -0.04 1.41 1.17 3h3xR1 ILE 332 H 0.21 0.15 -0.31 -0.55 8.25 7.75 3h3xR1 ILE 332 HA 0.27 0.21 0.82 -0.75 4.18 4.72 3h3xR1 ILE 332 HB 0.01 0.07 0.11 -0.04 1.89 2.04 3h3xR1 ILE 332 HG12 0.75 0.04 -0.10 -0.04 1.49 2.14 3h3xR1 ILE 332 HG13 0.56 -0.02 -0.08 -0.04 1.21 1.63 3h3xR1 ILE 332 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 3h3xR1 ILE 332 HD13 0.68 -0.01 -0.09 -0.04 0.88 1.41 3h3xR1 TYR 333 H -0.15 0.66 0.37 -0.55 8.29 8.61 3h3xR1 TYR 333 HA -0.24 0.17 0.33 -0.75 4.56 4.07 3h3xR1 TYR 333 HB2 -0.08 -0.03 -0.44 -0.04 3.06 2.46 3h3xR1 TYR 333 HB3 -0.05 0.10 -0.36 -0.04 2.98 2.63 3h3xR1 TYR 333 HD2 -0.04 0.04 -0.31 -0.04 7.15 6.81 3h3xR1 TYR 333 HE2 -0.01 -0.17 -0.08 -0.04 6.85 6.55 3h3xR1 GLU 334 H -0.02 0.69 0.16 -0.55 8.60 8.89 3h3xR1 GLU 334 HA -0.24 0.20 0.80 -0.75 4.29 4.30 3h3xR1 GLU 334 HB2 -0.14 0.06 0.07 -0.04 2.09 2.04 3h3xR1 GLU 334 HB3 -0.16 0.01 -0.05 -0.04 1.99 1.75 3h3xR1 GLU 334 HG2 -0.33 0.01 -0.20 -0.04 2.34 1.77 3h3xR1 GLU 334 HG3 -0.26 -0.02 -0.21 -0.04 2.34 1.80 3h3xR1 ASP 335 H -0.10 0.76 0.29 -0.55 8.40 8.81 3h3xR1 ASP 335 HA 0.04 -0.03 1.00 -0.75 4.63 4.89 3h3xR1 ASP 335 HB2 -0.01 0.26 0.24 -0.04 2.71 3.16 3h3xR1 ASP 335 HB3 0.04 -0.12 0.12 -0.04 2.70 2.69 3h3xR1 VAL 336 H 0.00 0.01 0.13 -0.55 8.24 7.83 3h3xR1 VAL 336 HA 0.01 0.28 0.94 -0.75 4.13 4.61 3h3xR1 VAL 336 HB 0.13 0.06 -0.02 -0.04 2.12 2.25 3h3xR1 VAL 336 HG13 -0.10 0.04 -0.25 -0.04 0.97 0.61 3h3xR1 VAL 336 HG23 0.03 0.04 -0.28 -0.04 0.95 0.69 3h3xR1 LYS 337 H -0.00 -0.07 0.08 -0.55 8.42 7.87 3h3xR1 LYS 337 HA -0.09 0.03 0.32 -0.75 4.32 3.83 3h3xR1 LYS 337 HB2 -0.06 -0.16 0.16 -0.04 1.87 1.77 3h3xR1 LYS 337 HB3 -0.07 0.06 -0.07 -0.04 1.79 1.67 3h3xR1 LYS 337 HG2 -0.62 0.14 -0.03 -0.04 1.46 0.91 3h3xR1 LYS 337 HG3 -0.20 -0.06 0.10 -0.04 1.46 1.27 3h3xR1 LYS 337 HD2 -0.07 -0.01 0.12 -0.04 1.69 1.69 3h3xR1 LYS 337 HD3 -0.24 0.04 -0.05 -0.04 1.68 1.39 3h3xR1 LYS 337 HE2 -0.38 0.02 -0.01 -0.04 2.99 2.58 3h3xR1 LYS 337 HE3 -0.20 -0.05 0.03 -0.04 2.99 2.72 3h3xR1 TYR 338 H 0.03 0.03 -0.38 -0.55 8.29 7.42 3h3xR1 TYR 338 HA -0.37 0.65 0.92 -0.75 4.56 5.01 3h3xR1 TYR 338 HB2 -0.27 0.10 0.01 -0.04 3.06 2.85 3h3xR1 TYR 338 HB3 -0.45 -0.09 0.13 -0.04 2.98 2.53 3h3xR1 TYR 338 HD2 -0.01 0.04 -0.16 -0.04 7.15 6.98 3h3xR1 TYR 338 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 3h3xR1 SER 339 H -0.06 0.63 -0.28 -0.55 8.46 8.20 3h3xR1 SER 339 HA -0.43 0.08 0.96 -0.75 4.49 4.34 3h3xR1 SER 339 HB2 0.14 -0.07 0.07 -0.04 3.95 4.05 3h3xR1 SER 339 HB3 0.31 0.00 -0.12 -0.04 3.93 4.07 3h3xR1 TRP 340 H -0.47 0.67 0.18 -0.55 7.97 7.79 3h3xR1 TRP 340 HA -0.45 0.24 0.59 -0.75 4.62 4.24 3h3xR1 TRP 340 HB2 -1.77 -0.01 -0.02 -0.04 3.23 1.38 3h3xR1 TRP 340 HB3 -1.45 -0.11 -0.04 -0.04 3.23 1.59 3h3xR1 TRP 340 HD1 -0.49 0.28 0.02 -0.04 7.22 6.98 3h3xR1 TRP 340 HE1 -0.44 0.00 0.08 -0.04 10.20 9.80 3h3xR1 TRP 340 HE3 -1.69 -0.02 -0.37 -0.04 7.59 5.48 3h3xR1 TRP 340 HZ2 -0.18 0.09 -0.01 -0.04 7.44 7.29 3h3xR1 TRP 340 HZ3 -0.04 0.20 -0.13 -0.04 7.13 7.13 3h3xR1 TRP 340 HH2 0.07 -0.05 -0.10 -0.04 7.19 7.07 3h3xR1 TYR 341 H 0.04 0.59 -0.36 -0.55 8.29 8.02 3h3xR1 TYR 341 HA 0.03 0.06 0.73 -0.75 4.56 4.63 3h3xR1 TYR 341 HB2 0.01 -0.02 -0.14 -0.04 3.06 2.87 3h3xR1 TYR 341 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 3h3xR1 TYR 341 HD2 0.03 -0.10 -0.39 -0.04 7.15 6.66 3h3xR1 TYR 341 HE2 0.14 0.02 -0.24 -0.04 6.85 6.73 3h3xR1 ALA 342 H 0.14 0.51 0.14 -0.55 8.40 8.64 3h3xR1 ALA 342 HA 0.00 0.10 0.54 -0.75 4.34 4.23 3h3xR1 ALA 342 HB3 0.04 -0.00 0.05 -0.04 1.41 1.45 3h3xR1 PRO 343 HA 0.03 -0.07 0.47 -0.51 4.44 4.36 3h3xR1 PRO 343 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 3h3xR1 PRO 343 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 3h3xR1 PRO 343 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 3h3xR1 PRO 343 HG3 0.04 0.12 0.13 -0.04 2.03 2.28 3h3xR1 PRO 343 HD2 -0.04 0.01 0.23 -0.04 3.68 3.84 3h3xR1 PRO 343 HD3 -0.08 0.43 0.30 -0.04 3.65 4.27 3h3xR1 GLY 344 H 0.00 0.01 0.19 -0.55 8.43 8.09 3h3xR1 GLY 344 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 3h3xR1 GLY 344 HA3 -0.00 0.20 0.61 -0.51 4.01 4.31 3h3xR1 GLY 345 H 0.01 0.14 -0.04 -0.55 8.43 7.99 3h3xR1 GLY 345 HA2 -0.00 0.24 0.76 -0.51 4.01 4.50 3h3xR1 GLY 345 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 3h3xR1 ASP 346 H -0.01 -0.03 -0.11 -0.55 8.40 7.70 3h3xR1 ASP 346 HA 0.01 -0.06 0.67 -0.75 4.63 4.50 3h3xR1 ASP 346 HB2 -0.01 0.09 0.09 -0.04 2.71 2.84 3h3xR1 ASP 346 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 3h3xR1 GLY 347 H 0.12 0.02 0.16 -0.55 8.43 8.18 3h3xR1 GLY 347 HA2 -0.11 -0.05 0.19 -0.51 4.01 3.53 3h3xR1 GLY 347 HA3 -0.21 0.03 0.32 -0.51 4.01 3.65 3h3xR1 LYS 348 H 0.02 0.37 -0.12 -0.55 8.42 8.13 3h3xR1 LYS 348 HA -0.01 0.11 0.74 -0.75 4.32 4.39 3h3xR1 LYS 348 HB2 -0.04 -0.09 0.01 -0.04 1.87 1.71 3h3xR1 LYS 348 HB3 -0.02 0.12 -0.25 -0.04 1.79 1.59 3h3xR1 LYS 348 HG2 -0.02 0.02 -0.36 -0.04 1.46 1.05 3h3xR1 LYS 348 HG3 -0.02 0.02 0.00 -0.04 1.46 1.41 3h3xR1 LYS 348 HD2 -0.01 0.29 -0.01 -0.04 1.69 1.91 3h3xR1 LYS 348 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.48 3h3xR1 LYS 348 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3h3xR1 LYS 348 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 3h3xR1 HIS 349 H 0.06 0.16 0.14 -0.55 8.41 8.22 3h3xR1 HIS 349 HA -0.15 0.35 0.67 -0.75 4.63 4.75 3h3xR1 HIS 349 HB2 -0.06 0.09 0.14 -0.04 3.26 3.39 3h3xR1 HIS 349 HB3 -0.07 -0.13 0.06 -0.04 3.20 3.02 3h3xR1 HIS 349 HD2 -0.05 0.12 0.03 -0.04 6.97 7.03 3h3xR1 HIS 349 HE1 -0.74 -0.05 -0.02 -0.04 7.75 6.89 3h3xR1 PRO 350 HA -0.36 0.10 0.19 -0.51 4.44 3.85 3h3xR1 PRO 350 HB2 -2.36 0.01 -0.09 -0.04 2.28 -0.19 3h3xR1 PRO 350 HB3 -0.98 0.03 -0.07 -0.04 2.02 0.97 3h3xR1 PRO 350 HG2 -1.72 0.03 -0.05 -0.04 2.03 0.25 3h3xR1 PRO 350 HG3 -0.74 0.05 -0.09 -0.04 2.03 1.22 3h3xR1 PRO 350 HD2 -2.58 0.08 0.13 -0.04 3.68 1.27 3h3xR1 PRO 350 HD3 -1.15 0.34 0.12 -0.04 3.65 2.91 3h3xR1 TYR 351 H 0.09 0.12 -0.41 -0.55 8.29 7.54 3h3xR1 TYR 351 HA 0.07 0.08 0.32 -0.75 4.56 4.27 3h3xR1 TYR 351 HB2 0.07 -0.03 -0.03 -0.04 3.06 3.03 3h3xR1 TYR 351 HB3 0.03 0.05 -0.07 -0.04 2.98 2.95 3h3xR1 TYR 351 HD2 0.07 0.03 -0.10 -0.04 7.15 7.11 3h3xR1 TYR 351 HE2 0.22 0.03 -0.03 -0.04 6.85 7.03 3h3xR1 ASP 352 H 0.07 0.45 -0.45 -0.55 8.40 7.93 3h3xR1 ASP 352 HA 0.05 0.15 0.62 -0.75 4.63 4.70 3h3xR1 ASP 352 HB2 0.03 0.01 0.04 -0.04 2.71 2.76 3h3xR1 ASP 352 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 3h3xR1 GLY 353 H -0.02 0.24 -0.54 -0.55 8.43 7.57 3h3xR1 GLY 353 HA2 -0.06 -0.03 0.26 -0.51 4.01 3.68 3h3xR1 GLY 353 HA3 -0.04 0.00 0.18 -0.51 4.01 3.64 3h3xR1 VAL 354 H -0.04 0.20 0.18 -0.55 8.24 8.03 3h3xR1 VAL 354 HA 0.02 0.17 0.77 -0.75 4.13 4.33 3h3xR1 VAL 354 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 3h3xR1 VAL 354 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 3h3xR1 VAL 354 HG23 0.01 0.07 -0.12 -0.04 0.95 0.86 3h3xR1 THR 355 H 0.06 0.25 -0.04 -0.55 8.28 8.00 3h3xR1 THR 355 HA -0.05 0.14 0.81 -0.75 4.39 4.54 3h3xR1 THR 355 HB 0.14 0.00 0.14 -0.04 4.32 4.56 3h3xR1 THR 355 HG23 0.31 -0.01 0.01 -0.04 1.22 1.48 3h3xR1 ASP 356 H 0.23 0.20 -0.08 -0.55 8.40 8.20 3h3xR1 ASP 356 HA 0.13 0.21 0.82 -0.75 4.63 5.04 3h3xR1 ASP 356 HB2 0.08 0.00 -0.07 -0.04 2.71 2.68 3h3xR1 ASP 356 HB3 0.11 -0.06 0.14 -0.04 2.70 2.85 3h3xR1 PRO 357 HA -0.15 0.19 0.42 -0.51 4.44 4.39 3h3xR1 PRO 357 HB2 -0.07 -0.00 -0.06 -0.04 2.28 2.11 3h3xR1 PRO 357 HB3 -0.72 0.00 0.05 -0.04 2.02 1.30 3h3xR1 PRO 357 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 3h3xR1 PRO 357 HG3 -0.09 0.01 0.02 -0.04 2.03 1.93 3h3xR1 PRO 357 HD2 0.10 0.12 0.20 -0.04 3.68 4.06 3h3xR1 PRO 357 HD3 0.18 0.18 -0.09 -0.04 3.65 3.88 3h3xR1 LYS 358 H -0.12 0.72 -0.05 -0.55 8.42 8.42 3h3xR1 LYS 358 HA 0.00 0.03 0.54 -0.75 4.32 4.15 3h3xR1 LYS 358 HB2 -0.00 0.08 -0.29 -0.04 1.87 1.61 3h3xR1 LYS 358 HB3 -0.05 -0.00 -0.37 -0.04 1.79 1.33 3h3xR1 LYS 358 HG2 -0.09 0.04 -0.22 -0.04 1.46 1.15 3h3xR1 LYS 358 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.36 3h3xR1 LYS 358 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 3h3xR1 LYS 358 HD3 -0.07 0.04 -0.10 -0.04 1.68 1.51 3h3xR1 LYS 358 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3h3xR1 LYS 358 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.84 3h3xR1 TYR 359 H 0.07 0.10 0.01 -0.55 8.29 7.92 3h3xR1 TYR 359 HA -0.91 0.06 0.56 -0.75 4.56 3.52 3h3xR1 TYR 359 HB2 -0.10 -0.01 0.02 -0.04 3.06 2.93 3h3xR1 TYR 359 HB3 -0.20 0.04 -0.03 -0.04 2.98 2.74 3h3xR1 TYR 359 HD2 -1.09 0.06 -0.17 -0.04 7.15 5.90 3h3xR1 TYR 359 HE2 -1.29 0.02 -0.14 -0.04 6.85 5.40 3h3xR1 THR 360 H -1.53 0.04 0.04 -0.55 8.28 6.28 3h3xR1 THR 360 HA -0.23 0.22 0.88 -0.75 4.39 4.51 3h3xR1 THR 360 HB -0.07 -0.02 0.03 -0.04 4.32 4.22 3h3xR1 THR 360 HG23 -0.16 0.03 -0.16 -0.04 1.22 0.89 3h3xR1 LYS 361 H -0.44 0.25 0.15 -0.55 8.42 7.82 3h3xR1 LYS 361 HA -0.21 0.04 0.50 -0.75 4.32 3.89 3h3xR1 LYS 361 HB2 -0.08 0.19 -0.28 -0.04 1.87 1.66 3h3xR1 LYS 361 HB3 -0.03 -0.03 -0.13 -0.04 1.79 1.55 3h3xR1 LYS 361 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 3h3xR1 LYS 361 HG3 0.01 -0.10 0.08 -0.04 1.46 1.41 3h3xR1 LYS 361 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3h3xR1 LYS 361 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 3h3xR1 LYS 361 HE2 0.09 -0.12 0.11 -0.04 2.99 3.02 3h3xR1 LYS 361 HE3 0.02 0.27 0.18 -0.04 2.99 3.41 3h3xR1 LEU 362 H 0.07 0.14 0.11 -0.55 8.37 8.14 3h3xR1 LEU 362 HA 0.32 0.02 0.37 -0.75 4.35 4.31 3h3xR1 LEU 362 HB2 0.16 0.01 0.11 -0.04 1.64 1.87 3h3xR1 LEU 362 HB3 0.09 -0.01 0.14 -0.04 1.64 1.83 3h3xR1 LEU 362 HG 0.09 0.02 -0.23 -0.04 1.64 1.49 3h3xR1 LEU 362 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 3h3xR1 LEU 362 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 3h3xR1 ASP 363 H 0.30 0.17 0.19 -0.55 8.40 8.51 3h3xR1 ASP 363 HA -0.01 0.05 0.23 -0.75 4.63 4.15 3h3xR1 ASP 363 HB2 -0.00 0.28 -0.13 -0.04 2.71 2.81 3h3xR1 ASP 363 HB3 -0.11 -0.03 0.11 -0.04 2.70 2.63 3h3xR1 ASP 364 H 0.14 0.44 -0.29 -0.55 8.40 8.15 3h3xR1 ASP 364 HA 0.01 -0.00 0.52 -0.75 4.63 4.40 3h3xR1 ASP 364 HB2 0.10 0.08 0.14 -0.04 2.71 2.98 3h3xR1 ASP 364 HB3 0.18 0.36 0.28 -0.04 2.70 3.48 3h3xR1 LYS 365 H -0.08 0.18 0.19 -0.55 8.42 8.16 3h3xR1 LYS 365 HA -0.16 0.09 0.24 -0.75 4.32 3.74 3h3xR1 LYS 365 HB2 -0.13 -0.03 0.12 -0.04 1.87 1.80 3h3xR1 LYS 365 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 3h3xR1 LYS 365 HG2 -0.94 -0.00 0.00 -0.04 1.46 0.48 3h3xR1 LYS 365 HG3 -0.67 0.10 -0.02 -0.04 1.46 0.82 3h3xR1 LYS 365 HD2 -0.32 -0.01 0.01 -0.04 1.69 1.33 3h3xR1 LYS 365 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.33 3h3xR1 LYS 365 HE2 -2.44 -0.01 -0.09 -0.04 2.99 0.41 3h3xR1 LYS 365 HE3 -0.80 0.03 -0.04 -0.04 2.99 2.15 3h3xR1 ASP 366 H 0.02 -0.06 -0.51 -0.55 8.40 7.30 3h3xR1 ASP 366 HA 0.00 0.15 0.77 -0.75 4.63 4.80 3h3xR1 ASP 366 HB2 -0.03 -0.05 -0.01 -0.04 2.71 2.58 3h3xR1 ASP 366 HB3 -0.42 0.06 0.01 -0.04 2.70 2.30 3h3xR1 HIS 367 H 0.01 0.19 -0.20 -0.55 8.41 7.86 3h3xR1 HIS 367 HA -0.37 0.16 0.43 -0.75 4.63 4.10 3h3xR1 HIS 367 HB2 -0.09 -0.16 0.07 -0.04 3.26 3.04 3h3xR1 HIS 367 HB3 -0.50 0.04 -0.24 -0.04 3.20 2.46 3h3xR1 HIS 367 HD2 -0.05 -0.15 -0.16 -0.04 6.97 6.56 3h3xR1 HIS 367 HE1 -0.12 -0.09 0.10 -0.04 7.75 7.59 3h3xR1 TYR 368 H -0.85 0.59 0.15 -0.55 8.29 7.63 3h3xR1 TYR 368 HA -0.97 0.11 0.99 -0.75 4.56 3.94 3h3xR1 TYR 368 HB2 -0.17 -0.14 0.03 -0.04 3.06 2.74 3h3xR1 TYR 368 HB3 -0.19 0.26 -0.37 -0.04 2.98 2.64 3h3xR1 TYR 368 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 3h3xR1 TYR 368 HE2 0.01 0.01 0.04 -0.04 6.85 6.87 3h3xR1 SER 369 H -1.33 0.20 0.24 -0.55 8.46 7.03 3h3xR1 SER 369 HA -0.33 0.19 0.87 -0.75 4.49 4.47 3h3xR1 SER 369 HB2 -0.23 0.24 0.01 -0.04 3.95 3.92 3h3xR1 SER 369 HB3 -0.32 0.17 0.14 -0.04 3.93 3.88 3h3xR1 TRP 370 H 0.40 0.34 0.25 -0.55 7.97 8.42 3h3xR1 TRP 370 HA 0.21 0.09 0.67 -0.75 4.62 4.84 3h3xR1 TRP 370 HB2 0.29 -0.04 -0.04 -0.04 3.23 3.40 3h3xR1 TRP 370 HB3 0.35 -0.02 0.01 -0.04 3.23 3.54 3h3xR1 TRP 370 HD1 0.34 0.03 -0.26 -0.04 7.22 7.29 3h3xR1 TRP 370 HE1 -0.16 0.04 -0.17 -0.04 10.20 9.87 3h3xR1 TRP 370 HE3 -0.40 0.02 0.02 -0.04 7.59 7.18 3h3xR1 TRP 370 HZ2 -0.38 -0.00 -0.07 -0.04 7.44 6.95 3h3xR1 TRP 370 HZ3 -0.88 -0.00 0.02 -0.04 7.13 6.22 3h3xR1 TRP 370 HH2 -0.27 -0.04 -0.11 -0.04 7.19 6.73 3h3xR1 MET 371 H 0.21 -0.03 -0.05 -0.55 8.47 8.04 3h3xR1 MET 371 HA 0.20 0.10 0.66 -0.75 4.52 4.73 3h3xR1 MET 371 HB2 0.06 -0.02 0.15 -0.04 2.15 2.29 3h3xR1 MET 371 HB3 0.05 0.26 0.10 -0.04 2.03 2.40 3h3xR1 MET 371 HG2 0.15 -0.01 -0.33 -0.04 2.63 2.40 3h3xR1 MET 371 HG3 0.17 -0.16 -0.01 -0.04 2.56 2.52 3h3xR1 MET 371 HE3 0.14 -0.04 -0.09 -0.04 2.10 2.07 3h3xR1 LYS 372 H 0.05 0.11 0.22 -0.55 8.42 8.25 3h3xR1 LYS 372 HA -0.01 0.11 0.69 -0.75 4.32 4.36 3h3xR1 LYS 372 HB2 -0.11 -0.03 0.07 -0.04 1.87 1.75 3h3xR1 LYS 372 HB3 -0.14 -0.01 0.09 -0.04 1.79 1.68 3h3xR1 LYS 372 HG2 -0.44 0.01 0.00 -0.04 1.46 0.99 3h3xR1 LYS 372 HG3 -0.19 0.02 0.12 -0.04 1.46 1.37 3h3xR1 LYS 372 HD2 -0.11 0.00 0.04 -0.04 1.69 1.58 3h3xR1 LYS 372 HD3 -0.18 -0.04 -0.03 -0.04 1.68 1.39 3h3xR1 LYS 372 HE2 -0.45 0.05 0.07 -0.04 2.99 2.62 3h3xR1 LYS 372 HE3 -0.47 -0.06 0.06 -0.04 2.99 2.47 3h3xR1 ALA 373 H -0.10 0.59 0.23 -0.55 8.40 8.57 3h3xR1 ALA 373 HA -0.14 0.36 0.94 -0.75 4.34 4.75 3h3xR1 ALA 373 HB3 -0.08 -0.04 -0.13 -0.04 1.41 1.12 3h3xR1 PRO 374 HA -0.55 0.19 0.77 -0.51 4.44 4.33 3h3xR1 PRO 374 HB2 -2.71 0.00 -0.06 -0.04 2.28 -0.53 3h3xR1 PRO 374 HB3 -1.26 -0.02 -0.02 -0.04 2.02 0.68 3h3xR1 PRO 374 HG2 -0.84 -0.05 -0.40 -0.04 2.03 0.70 3h3xR1 PRO 374 HG3 -0.54 -0.03 -0.12 -0.04 2.03 1.29 3h3xR1 PRO 374 HD2 -0.26 0.24 0.11 -0.04 3.68 3.73 3h3xR1 PRO 374 HD3 -0.23 0.38 -0.08 -0.04 3.65 3.68 3h3xR1 ARG 375 H -0.57 0.75 0.45 -0.55 8.46 8.54 3h3xR1 ARG 375 HA 0.08 0.26 0.78 -0.75 4.34 4.71 3h3xR1 ARG 375 HB2 -1.03 -0.07 -0.05 -0.04 1.90 0.71 3h3xR1 ARG 375 HB3 -0.25 -0.12 -0.23 -0.04 1.80 1.15 3h3xR1 ARG 375 HG2 -0.21 0.10 -0.53 -0.04 1.67 0.99 3h3xR1 ARG 375 HG3 -0.11 -0.17 -0.20 -0.04 1.67 1.16 3h3xR1 ARG 375 HD2 -0.00 -0.10 -0.65 -0.04 3.22 2.42 3h3xR1 ARG 375 HD3 -0.00 0.22 -0.15 -0.04 3.22 3.26 3h3xR1 TYR 376 H 0.24 0.92 0.23 -0.55 8.29 9.13 3h3xR1 TYR 376 HA 0.16 0.28 0.91 -0.75 4.56 5.15 3h3xR1 TYR 376 HB2 0.21 -0.02 -0.14 -0.04 3.06 3.07 3h3xR1 TYR 376 HB3 0.08 0.06 0.05 -0.04 2.98 3.13 3h3xR1 TYR 376 HD2 0.13 0.01 -0.19 -0.04 7.15 7.06 3h3xR1 TYR 376 HE2 0.10 0.09 -0.07 -0.04 6.85 6.93 3h3xR1 LYS 377 H -0.08 0.52 0.20 -0.55 8.42 8.50 3h3xR1 LYS 377 HA 0.04 0.05 0.33 -0.75 4.32 3.99 3h3xR1 LYS 377 HB2 -0.02 0.13 0.22 -0.04 1.87 2.16 3h3xR1 LYS 377 HB3 -0.03 -0.00 0.19 -0.04 1.79 1.91 3h3xR1 LYS 377 HG2 -0.24 0.00 0.05 -0.04 1.46 1.23 3h3xR1 LYS 377 HG3 -0.84 -0.05 -0.20 -0.04 1.46 0.33 3h3xR1 LYS 377 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 3h3xR1 LYS 377 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 3h3xR1 LYS 377 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.79 3h3xR1 LYS 377 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 3h3xR1 GLY 378 H 0.30 0.08 -0.31 -0.55 8.43 7.95 3h3xR1 GLY 378 HA2 0.25 -0.07 0.19 -0.51 4.01 3.87 3h3xR1 GLY 378 HA3 0.13 0.11 0.36 -0.51 4.01 4.10 3h3xR1 LYS 379 H 0.10 0.29 -0.53 -0.55 8.42 7.72 3h3xR1 LYS 379 HA 0.05 0.12 0.78 -0.75 4.32 4.52 3h3xR1 LYS 379 HB2 0.15 0.17 0.04 -0.04 1.87 2.19 3h3xR1 LYS 379 HB3 0.07 0.05 -0.03 -0.04 1.79 1.84 3h3xR1 LYS 379 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.36 3h3xR1 LYS 379 HG3 0.08 0.18 -0.12 -0.04 1.46 1.56 3h3xR1 LYS 379 HD2 0.09 0.00 -0.03 -0.04 1.69 1.72 3h3xR1 LYS 379 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 3h3xR1 LYS 379 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 3h3xR1 LYS 379 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 3h3xR1 ALA 380 H 0.04 0.14 0.15 -0.55 8.40 8.18 3h3xR1 ALA 380 HA 0.16 0.17 0.74 -0.75 4.34 4.66 3h3xR1 ALA 380 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 3h3xR1 MET 381 H 0.31 0.33 0.17 -0.55 8.47 8.72 3h3xR1 MET 381 HA -0.06 0.11 0.80 -0.75 4.52 4.62 3h3xR1 MET 381 HB2 -0.37 -0.02 -0.03 -0.04 2.15 1.68 3h3xR1 MET 381 HB3 -0.34 0.02 -0.24 -0.04 2.03 1.43 3h3xR1 MET 381 HG2 0.06 0.03 -0.62 -0.04 2.63 2.05 3h3xR1 MET 381 HG3 -0.23 -0.05 -0.19 -0.04 2.56 2.05 3h3xR1 MET 381 HE3 0.12 0.01 -0.14 -0.04 2.10 2.05 3h3xR1 GLU 382 H -0.13 0.58 0.28 -0.55 8.60 8.79 3h3xR1 GLU 382 HA 0.15 0.11 0.82 -0.75 4.29 4.61 3h3xR1 GLU 382 HB2 0.15 -0.03 0.12 -0.04 2.09 2.28 3h3xR1 GLU 382 HB3 -0.12 0.10 0.17 -0.04 1.99 2.10 3h3xR1 GLU 382 HG2 0.28 -0.15 -0.30 -0.04 2.34 2.13 3h3xR1 GLU 382 HG3 0.35 0.09 0.09 -0.04 2.34 2.84 3h3xR1 VAL 383 H 0.14 0.25 0.27 -0.55 8.24 8.35 3h3xR1 VAL 383 HA -0.05 0.19 0.99 -0.75 4.13 4.51 3h3xR1 VAL 383 HB -0.17 -0.40 0.36 -0.04 2.12 1.87 3h3xR1 VAL 383 HG13 -0.59 0.08 -0.12 -0.04 0.97 0.30 3h3xR1 VAL 383 HG23 0.10 0.08 0.10 -0.04 0.95 1.19 3h3xR1 GLY 384 H -0.00 0.06 0.25 -0.55 8.43 8.20 3h3xR1 GLY 384 HA2 0.06 0.05 -0.22 -0.51 4.01 3.38 3h3xR1 GLY 384 HA3 0.07 0.40 1.04 -0.51 4.01 5.01 3h3xR1 PRO 385 HA 0.12 0.02 0.36 -0.51 4.44 4.43 3h3xR1 PRO 385 HB2 -0.06 0.07 -0.10 -0.04 2.28 2.15 3h3xR1 PRO 385 HB3 0.03 0.04 -0.09 -0.04 2.02 1.96 3h3xR1 PRO 385 HG2 -0.13 0.10 0.12 -0.04 2.03 2.07 3h3xR1 PRO 385 HG3 0.09 0.12 0.13 -0.04 2.03 2.33 3h3xR1 PRO 385 HD2 -0.01 0.21 0.23 -0.04 3.68 4.07 3h3xR1 PRO 385 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 3h3xR1 LEU 386 H -0.04 0.26 -0.22 -0.55 8.37 7.83 3h3xR1 LEU 386 HA -0.24 0.08 0.47 -0.75 4.35 3.91 3h3xR1 LEU 386 HB2 -0.09 0.08 0.05 -0.04 1.64 1.65 3h3xR1 LEU 386 HB3 0.05 0.00 -0.09 -0.04 1.64 1.57 3h3xR1 LEU 386 HG -0.11 -0.06 -0.25 -0.04 1.64 1.18 3h3xR1 LEU 386 HD13 -0.55 0.02 -0.14 -0.04 0.93 0.21 3h3xR1 LEU 386 HD23 0.15 0.03 -0.03 -0.04 0.89 1.00 3h3xR1 ALA 387 H 0.06 0.16 -0.47 -0.55 8.40 7.60 3h3xR1 ALA 387 HA -0.01 0.05 0.21 -0.75 4.34 3.83 3h3xR1 ALA 387 HB3 0.11 0.01 -0.05 -0.04 1.41 1.45 3h3xR1 ARG 388 H -0.01 0.59 -0.17 -0.55 8.46 8.31 3h3xR1 ARG 388 HA -0.10 0.05 0.23 -0.75 4.34 3.76 3h3xR1 ARG 388 HB2 0.06 0.08 0.06 -0.04 1.90 2.06 3h3xR1 ARG 388 HB3 -0.07 -0.01 -0.09 -0.04 1.80 1.60 3h3xR1 ARG 388 HG2 0.06 0.01 -0.06 -0.04 1.67 1.64 3h3xR1 ARG 388 HG3 0.07 -0.03 -0.05 -0.04 1.67 1.63 3h3xR1 ARG 388 HD2 0.44 0.01 -0.10 -0.04 3.22 3.53 3h3xR1 ARG 388 HD3 0.28 -0.09 -0.12 -0.04 3.22 3.24 3h3xR1 THR 389 H -0.15 0.47 -0.39 -0.55 8.28 7.67 3h3xR1 THR 389 HA -0.32 -0.03 0.31 -0.75 4.39 3.59 3h3xR1 THR 389 HB -0.31 0.10 0.17 -0.04 4.32 4.24 3h3xR1 THR 389 HG23 -0.20 -0.02 -0.13 -0.04 1.22 0.83 3h3xR1 PHE 390 H -0.30 0.66 -0.08 -0.55 8.34 8.07 3h3xR1 PHE 390 HA -0.16 0.01 0.35 -0.75 4.62 4.07 3h3xR1 PHE 390 HB2 -0.53 0.12 0.02 -0.04 3.15 2.72 3h3xR1 PHE 390 HB3 -0.27 -0.04 -0.18 -0.04 3.06 2.53 3h3xR1 PHE 390 HD2 -0.78 -0.03 -0.14 -0.04 7.28 6.29 3h3xR1 PHE 390 HE2 -0.42 0.02 -0.18 -0.04 7.38 6.76 3h3xR1 PHE 390 HZ -1.00 -0.05 -0.34 -0.04 7.32 5.88 3h3xR1 ILE 391 H -0.06 0.57 -0.31 -0.55 8.25 7.90 3h3xR1 ILE 391 HA -0.00 0.02 0.31 -0.75 4.18 3.76 3h3xR1 ILE 391 HB -0.09 0.10 -0.08 -0.04 1.89 1.78 3h3xR1 ILE 391 HG12 -0.00 -0.05 -0.31 -0.04 1.49 1.09 3h3xR1 ILE 391 HG13 0.00 0.01 -0.18 -0.04 1.21 1.00 3h3xR1 ILE 391 HG23 -0.04 -0.03 -0.49 -0.04 0.93 0.33 3h3xR1 ILE 391 HD13 -0.03 -0.03 -0.45 -0.04 0.88 0.33 3h3xR1 ALA 392 H -0.29 0.66 -0.13 -0.55 8.40 8.09 3h3xR1 ALA 392 HA -0.18 0.05 0.39 -0.75 4.34 3.85 3h3xR1 ALA 392 HB3 -0.83 -0.01 0.10 -0.04 1.41 0.63 3h3xR1 TYR 393 H 0.01 0.75 -0.12 -0.55 8.29 8.37 3h3xR1 TYR 393 HA 0.00 -0.05 0.28 -0.75 4.56 4.04 3h3xR1 TYR 393 HB2 -0.03 0.08 0.02 -0.04 3.06 3.09 3h3xR1 TYR 393 HB3 0.03 0.06 0.08 -0.04 2.98 3.11 3h3xR1 TYR 393 HD2 0.04 0.02 -0.25 -0.04 7.15 6.92 3h3xR1 TYR 393 HE2 0.01 0.03 -0.02 -0.04 6.85 6.84 3h3xR1 ALA 394 H 0.14 0.71 -0.13 -0.55 8.40 8.57 3h3xR1 ALA 394 HA 0.05 -0.02 0.39 -0.75 4.34 4.01 3h3xR1 ALA 394 HB3 0.05 0.02 0.10 -0.04 1.41 1.55 3h3xR1 LYS 395 H -0.02 0.43 -0.33 -0.55 8.42 7.94 3h3xR1 LYS 395 HA -0.02 0.08 0.60 -0.75 4.32 4.22 3h3xR1 LYS 395 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 3h3xR1 LYS 395 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 3h3xR1 LYS 395 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 3h3xR1 LYS 395 HG3 -0.02 0.17 -0.01 -0.04 1.46 1.56 3h3xR1 LYS 395 HD2 -0.00 0.07 -0.04 -0.04 1.69 1.67 3h3xR1 LYS 395 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3h3xR1 LYS 395 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 3h3xR1 LYS 395 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.94 3h3xR1 GLY 396 H -0.09 0.42 -0.44 -0.55 8.43 7.77 3h3xR1 GLY 396 HA2 -0.16 0.02 0.26 -0.51 4.01 3.62 3h3xR1 GLY 396 HA3 -0.08 0.02 0.43 -0.51 4.01 3.86 3h3xR1 GLN 397 H -0.03 0.50 -0.07 -0.55 8.47 8.33 3h3xR1 GLN 397 HA 0.03 0.12 0.55 -0.75 4.36 4.31 3h3xR1 GLN 397 HB2 -0.02 0.14 0.18 -0.04 2.15 2.41 3h3xR1 GLN 397 HB3 0.13 -0.26 0.08 -0.04 2.02 1.94 3h3xR1 GLN 397 HG2 0.09 0.06 0.13 -0.04 2.40 2.63 3h3xR1 GLN 397 HG3 0.08 0.16 0.14 -0.04 2.39 2.73 3h3xR1 GLN 397 HE21 0.34 -0.13 -0.02 -0.04 6.97 7.12 3h3xR1 GLN 397 HE22 0.34 0.72 0.16 -0.04 7.69 8.86 3h3xR1 PRO 398 HA -0.01 0.09 0.21 -0.51 4.44 4.22 3h3xR1 PRO 398 HB2 0.00 -0.03 0.06 -0.04 2.28 2.28 3h3xR1 PRO 398 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 3h3xR1 PRO 398 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 3h3xR1 PRO 398 HG3 -0.00 0.14 0.16 -0.04 2.03 2.29 3h3xR1 PRO 398 HD2 0.05 0.03 0.22 -0.04 3.68 3.94 3h3xR1 PRO 398 HD3 0.02 0.27 0.38 -0.04 3.65 4.28 3h3xR1 ASP 399 H 0.05 0.15 -0.19 -0.55 8.40 7.86 3h3xR1 ASP 399 HA -0.06 0.10 0.47 -0.75 4.63 4.38 3h3xR1 ASP 399 HB2 -0.02 0.00 0.05 -0.04 2.71 2.71 3h3xR1 ASP 399 HB3 -0.19 0.01 -0.03 -0.04 2.70 2.45 3h3xR1 PHE 400 H 0.24 0.15 -0.15 -0.55 8.34 8.03 3h3xR1 PHE 400 HA -0.07 0.02 0.46 -0.75 4.62 4.27 3h3xR1 PHE 400 HB2 -0.04 0.12 -0.03 -0.04 3.15 3.16 3h3xR1 PHE 400 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 3h3xR1 PHE 400 HD2 -0.16 -0.01 -0.02 -0.04 7.28 7.05 3h3xR1 PHE 400 HE2 -0.65 0.02 -0.08 -0.04 7.38 6.63 3h3xR1 PHE 400 HZ -1.06 -0.02 -0.08 -0.04 7.32 6.12 3h3xR1 LYS 401 H 0.11 0.61 -0.21 -0.55 8.42 8.37 3h3xR1 LYS 401 HA 0.11 0.01 0.32 -0.75 4.32 4.00 3h3xR1 LYS 401 HB2 -0.12 0.06 -0.10 -0.04 1.87 1.67 3h3xR1 LYS 401 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.77 3h3xR1 LYS 401 HG2 -0.05 -0.03 -0.17 -0.04 1.46 1.17 3h3xR1 LYS 401 HG3 -0.27 -0.02 0.00 -0.04 1.46 1.13 3h3xR1 LYS 401 HD2 -0.14 0.06 -0.05 -0.04 1.69 1.52 3h3xR1 LYS 401 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 3h3xR1 LYS 401 HE2 -0.08 -0.04 -0.04 -0.04 2.99 2.80 3h3xR1 LYS 401 HE3 -0.18 0.02 -0.02 -0.04 2.99 2.77 3h3xR1 LYS 402 H 0.00 0.40 -0.39 -0.55 8.42 7.87 3h3xR1 LYS 402 HA -0.00 0.04 0.37 -0.75 4.32 3.97 3h3xR1 LYS 402 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 3h3xR1 LYS 402 HB3 -0.04 0.16 0.23 -0.04 1.79 2.09 3h3xR1 LYS 402 HG2 -0.07 0.00 -0.12 -0.04 1.46 1.23 3h3xR1 LYS 402 HG3 -0.05 -0.05 -0.13 -0.04 1.46 1.19 3h3xR1 LYS 402 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 3h3xR1 LYS 402 HD3 -0.06 0.01 0.00 -0.04 1.68 1.60 3h3xR1 LYS 402 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.83 3h3xR1 LYS 402 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 3h3xR1 VAL 403 H -0.08 0.56 0.07 -0.55 8.24 8.23 3h3xR1 VAL 403 HA -0.09 0.03 0.40 -0.75 4.13 3.71 3h3xR1 VAL 403 HB -0.19 0.01 0.02 -0.04 2.12 1.92 3h3xR1 VAL 403 HG13 -0.16 -0.01 0.03 -0.04 0.97 0.80 3h3xR1 VAL 403 HG23 -0.19 0.14 0.07 -0.04 0.95 0.93 3h3xR1 VAL 404 H 0.00 0.67 -0.19 -0.55 8.24 8.17 3h3xR1 VAL 404 HA -0.13 0.01 0.42 -0.75 4.13 3.68 3h3xR1 VAL 404 HB 0.10 0.16 0.06 -0.04 2.12 2.40 3h3xR1 VAL 404 HG13 -0.51 -0.01 -0.15 -0.04 0.97 0.26 3h3xR1 VAL 404 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.79 3h3xR1 ASP 405 H 0.06 0.47 -0.20 -0.55 8.40 8.18 3h3xR1 ASP 405 HA 0.01 -0.00 0.47 -0.75 4.63 4.35 3h3xR1 ASP 405 HB2 0.04 0.20 0.19 -0.04 2.71 3.10 3h3xR1 ASP 405 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 3h3xR1 MET 406 H -0.04 0.40 -0.22 -0.55 8.47 8.06 3h3xR1 MET 406 HA -0.05 0.03 0.51 -0.75 4.52 4.27 3h3xR1 MET 406 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.10 3h3xR1 MET 406 HB3 -0.08 0.09 0.20 -0.04 2.03 2.20 3h3xR1 MET 406 HG2 -0.06 -0.03 -0.01 -0.04 2.63 2.49 3h3xR1 MET 406 HG3 -0.08 -0.03 -0.02 -0.04 2.56 2.39 3h3xR1 MET 406 HE3 -0.13 -0.01 -0.02 -0.04 2.10 1.90 3h3xR1 VAL 407 H -0.09 0.61 -0.06 -0.55 8.24 8.14 3h3xR1 VAL 407 HA -0.09 0.02 0.39 -0.75 4.13 3.69 3h3xR1 VAL 407 HB -0.12 0.06 0.16 -0.04 2.12 2.17 3h3xR1 VAL 407 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.68 3h3xR1 VAL 407 HG23 -0.14 0.04 0.03 -0.04 0.95 0.84 3h3xR1 LEU 408 H -0.08 1.02 0.09 -0.55 8.37 8.84 3h3xR1 LEU 408 HA -0.06 -0.01 0.37 -0.75 4.35 3.89 3h3xR1 LEU 408 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.63 3h3xR1 LEU 408 HB3 -0.03 0.11 0.04 -0.04 1.64 1.71 3h3xR1 LEU 408 HG -0.13 0.14 -0.01 -0.04 1.64 1.60 3h3xR1 LEU 408 HD13 -0.10 -0.06 -0.09 -0.04 0.93 0.64 3h3xR1 LEU 408 HD23 -0.09 -0.00 -0.31 -0.04 0.89 0.45 3h3xR1 GLY 409 H -0.04 0.39 -0.58 -0.55 8.43 7.65 3h3xR1 GLY 409 HA2 -0.03 -0.04 0.49 -0.51 4.01 3.93 3h3xR1 GLY 409 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 3h3xR1 LYS 410 H -0.05 0.61 0.11 -0.55 8.42 8.53 3h3xR1 LYS 410 HA -0.05 0.02 0.46 -0.75 4.32 3.99 3h3xR1 LYS 410 HB2 -0.07 0.01 0.11 -0.04 1.87 1.87 3h3xR1 LYS 410 HB3 -0.06 -0.02 0.03 -0.04 1.79 1.70 3h3xR1 LYS 410 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 3h3xR1 LYS 410 HG3 -0.07 -0.05 -0.03 -0.04 1.46 1.27 3h3xR1 LYS 410 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 3h3xR1 LYS 410 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 3h3xR1 LYS 410 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 3h3xR1 LYS 410 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 3h3xR1 LEU 411 H -0.06 0.64 -0.12 -0.55 8.37 8.29 3h3xR1 LEU 411 HA -0.05 0.12 0.64 -0.75 4.35 4.30 3h3xR1 LEU 411 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.46 3h3xR1 LEU 411 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 3h3xR1 LEU 411 HG -0.07 0.13 -0.03 -0.04 1.64 1.63 3h3xR1 LEU 411 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 3h3xR1 LEU 411 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 3h3xR1 SER 412 H -0.04 0.26 -0.51 -0.55 8.46 7.63 3h3xR1 SER 412 HA -0.02 0.03 0.34 -0.75 4.49 4.08 3h3xR1 SER 412 HB2 -0.03 0.09 -0.33 -0.04 3.95 3.64 3h3xR1 SER 412 HB3 -0.02 -0.09 0.32 -0.04 3.93 4.10 3h3xR1 VAL 413 H -0.03 0.30 -0.06 -0.55 8.24 7.91 3h3xR1 VAL 413 HA -0.00 0.21 0.69 -0.75 4.13 4.27 3h3xR1 VAL 413 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 3h3xR1 VAL 413 HG13 0.00 0.04 -0.17 -0.04 0.97 0.81 3h3xR1 VAL 413 HG23 -0.02 -0.02 -0.22 -0.04 0.95 0.65 3h3xR1 PRO 414 HA 0.01 0.12 0.60 -0.51 4.44 4.66 3h3xR1 PRO 414 HB2 0.03 -0.13 0.03 -0.04 2.28 2.17 3h3xR1 PRO 414 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3h3xR1 PRO 414 HG2 0.03 -0.08 0.01 -0.04 2.03 1.95 3h3xR1 PRO 414 HG3 0.02 0.09 0.03 -0.04 2.03 2.14 3h3xR1 PRO 414 HD2 0.01 0.16 0.20 -0.04 3.68 4.02 3h3xR1 PRO 414 HD3 0.01 0.18 0.10 -0.04 3.65 3.90 3h3xR1 ALA 415 H 0.02 0.17 0.13 -0.55 8.40 8.17 3h3xR1 ALA 415 HA -0.08 0.11 0.31 -0.75 4.34 3.93 3h3xR1 ALA 415 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3h3xR1 THR 416 H 0.07 0.05 -0.35 -0.55 8.28 7.50 3h3xR1 THR 416 HA 0.30 0.05 0.28 -0.75 4.39 4.27 3h3xR1 THR 416 HB 0.12 0.07 0.06 -0.04 4.32 4.52 3h3xR1 THR 416 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 3h3xR1 ALA 417 H 0.05 0.61 -0.39 -0.55 8.40 8.13 3h3xR1 ALA 417 HA 0.09 0.26 0.63 -0.75 4.34 4.57 3h3xR1 ALA 417 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 3h3xR1 LEU 418 H 0.04 0.50 -0.31 -0.55 8.37 8.05 3h3xR1 LEU 418 HA -0.06 0.01 0.59 -0.75 4.35 4.13 3h3xR1 LEU 418 HB2 -0.14 0.16 0.08 -0.04 1.64 1.70 3h3xR1 LEU 418 HB3 -0.48 -0.11 0.05 -0.04 1.64 1.06 3h3xR1 LEU 418 HG -0.14 0.07 -0.04 -0.04 1.64 1.49 3h3xR1 LEU 418 HD13 -0.39 -0.02 -0.03 -0.04 0.93 0.45 3h3xR1 LEU 418 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 3h3xR1 HIS 419 H 0.21 0.36 -0.46 -0.55 8.41 7.97 3h3xR1 HIS 419 HA 0.34 -0.01 0.47 -0.75 4.63 4.68 3h3xR1 HIS 419 HB2 0.10 0.19 0.22 -0.04 3.26 3.73 3h3xR1 HIS 419 HB3 0.13 0.01 0.15 -0.04 3.20 3.44 3h3xR1 HIS 419 HD2 0.03 0.01 0.09 -0.04 6.97 7.06 3h3xR1 HIS 419 HE1 -0.81 -0.08 -0.12 -0.04 7.75 6.70 3h3xR1 SER 420 H 0.15 0.42 0.06 -0.55 8.46 8.54 3h3xR1 SER 420 HA 0.15 0.10 0.19 -0.75 4.49 4.17 3h3xR1 SER 420 HB2 0.16 0.15 0.08 -0.04 3.95 4.29 3h3xR1 SER 420 HB3 0.13 0.26 -0.55 -0.04 3.93 3.72 3h3xR1 THR 421 H 0.24 0.94 0.35 -0.55 8.28 9.25 3h3xR1 THR 421 HA 0.16 0.04 0.59 -0.75 4.39 4.41 3h3xR1 THR 421 HB 0.71 0.09 0.12 -0.04 4.32 5.20 3h3xR1 THR 421 HG23 0.50 -0.02 -0.20 -0.04 1.22 1.46 3h3xR1 LEU 422 H 0.30 0.49 -0.06 -0.55 8.37 8.54 3h3xR1 LEU 422 HA 0.03 0.06 0.44 -0.75 4.35 4.13 3h3xR1 LEU 422 HB2 0.27 -0.02 -0.37 -0.04 1.64 1.48 3h3xR1 LEU 422 HB3 0.11 0.07 -0.20 -0.04 1.64 1.58 3h3xR1 LEU 422 HG -0.03 -0.07 -0.16 -0.04 1.64 1.33 3h3xR1 LEU 422 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 3h3xR1 LEU 422 HD23 0.10 0.06 -0.12 -0.04 0.89 0.89 3h3xR1 GLY 423 H 0.06 0.18 -0.38 -0.55 8.43 7.75 3h3xR1 GLY 423 HA2 -0.09 -0.01 0.40 -0.51 4.01 3.80 3h3xR1 GLY 423 HA3 -0.06 0.29 0.38 -0.51 4.01 4.12 3h3xR1 ARG 424 H -0.00 0.73 -0.01 -0.55 8.46 8.63 3h3xR1 ARG 424 HA -0.10 -0.14 0.37 -0.75 4.34 3.71 3h3xR1 ARG 424 HB2 -0.09 0.15 0.15 -0.04 1.90 2.06 3h3xR1 ARG 424 HB3 -0.04 0.12 0.12 -0.04 1.80 1.97 3h3xR1 ARG 424 HG2 -0.18 0.26 -0.09 -0.04 1.67 1.62 3h3xR1 ARG 424 HG3 -0.19 -0.22 0.03 -0.04 1.67 1.24 3h3xR1 ARG 424 HD2 -0.68 0.03 -0.19 -0.04 3.22 2.34 3h3xR1 ARG 424 HD3 -1.21 -0.03 -0.20 -0.04 3.22 1.74 3h3xR1 THR 425 H 0.03 0.43 -0.42 -0.55 8.28 7.77 3h3xR1 THR 425 HA 0.11 0.05 0.44 -0.75 4.39 4.24 3h3xR1 THR 425 HB -0.09 0.13 0.10 -0.04 4.32 4.41 3h3xR1 THR 425 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 3h3xR1 ALA 426 H -0.09 0.56 -0.07 -0.55 8.40 8.25 3h3xR1 ALA 426 HA -0.17 0.00 0.47 -0.75 4.34 3.89 3h3xR1 ALA 426 HB3 -0.14 0.03 0.07 -0.04 1.41 1.32 3h3xR1 ALA 427 H -0.14 0.85 -0.11 -0.55 8.40 8.45 3h3xR1 ALA 427 HA -0.15 -0.04 0.28 -0.75 4.34 3.67 3h3xR1 ALA 427 HB3 -0.17 0.06 -0.13 -0.04 1.41 1.12 3h3xR1 ARG 428 H -0.10 0.47 -0.32 -0.55 8.46 7.96 3h3xR1 ARG 428 HA -0.20 -0.05 0.40 -0.75 4.34 3.73 3h3xR1 ARG 428 HB2 -0.13 0.14 0.17 -0.04 1.90 2.03 3h3xR1 ARG 428 HB3 -0.02 0.17 0.10 -0.04 1.80 2.02 3h3xR1 ARG 428 HG2 -0.25 -0.05 -0.05 -0.04 1.67 1.28 3h3xR1 ARG 428 HG3 -1.15 -0.07 0.10 -0.04 1.67 0.52 3h3xR1 ARG 428 HD2 0.09 0.06 0.03 -0.04 3.22 3.37 3h3xR1 ARG 428 HD3 -0.08 -0.10 0.04 -0.04 3.22 3.04 3h3xR1 GLY 429 H -0.18 0.41 -0.31 -0.55 8.43 7.80 3h3xR1 GLY 429 HA2 -0.56 -0.01 0.42 -0.51 4.01 3.35 3h3xR1 GLY 429 HA3 -0.57 0.09 0.28 -0.51 4.01 3.30 3h3xR1 ILE 430 H -0.21 0.72 0.01 -0.55 8.25 8.22 3h3xR1 ILE 430 HA -0.22 -0.00 0.42 -0.75 4.18 3.62 3h3xR1 ILE 430 HB -0.14 0.16 0.16 -0.04 1.89 2.03 3h3xR1 ILE 430 HG12 -0.18 -0.04 -0.12 -0.04 1.49 1.11 3h3xR1 ILE 430 HG13 -0.19 0.09 -0.02 -0.04 1.21 1.04 3h3xR1 ILE 430 HG23 -0.22 -0.03 -0.19 -0.04 0.93 0.45 3h3xR1 ILE 430 HD13 -0.17 -0.02 -0.17 -0.04 0.88 0.48 3h3xR1 GLU 431 H -0.04 0.69 -0.12 -0.55 8.60 8.59 3h3xR1 GLU 431 HA -0.22 -0.01 0.37 -0.75 4.29 3.68 3h3xR1 GLU 431 HB2 0.39 -0.08 0.04 -0.04 2.09 2.40 3h3xR1 GLU 431 HB3 0.24 0.03 0.05 -0.04 1.99 2.27 3h3xR1 GLU 431 HG2 0.18 0.16 0.08 -0.04 2.34 2.72 3h3xR1 GLU 431 HG3 0.53 0.02 -0.12 -0.04 2.34 2.72 3h3xR1 THR 432 H 0.09 0.45 -0.29 -0.55 8.28 7.98 3h3xR1 THR 432 HA 0.27 -0.03 0.50 -0.75 4.39 4.38 3h3xR1 THR 432 HB -0.01 0.14 0.15 -0.04 4.32 4.55 3h3xR1 THR 432 HG23 0.27 -0.04 -0.01 -0.04 1.22 1.40 3h3xR1 ALA 433 H -0.12 0.63 -0.11 -0.55 8.40 8.25 3h3xR1 ALA 433 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 3h3xR1 ALA 433 HB3 -0.18 0.05 0.10 -0.04 1.41 1.34 3h3xR1 ILE 434 H -0.14 0.36 -0.32 -0.55 8.25 7.60 3h3xR1 ILE 434 HA -0.17 0.05 0.41 -0.75 4.18 3.71 3h3xR1 ILE 434 HB -0.36 0.09 0.05 -0.04 1.89 1.63 3h3xR1 ILE 434 HG12 -0.35 -0.03 -0.13 -0.04 1.49 0.93 3h3xR1 ILE 434 HG13 -0.37 0.12 -0.06 -0.04 1.21 0.86 3h3xR1 ILE 434 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.57 3h3xR1 ILE 434 HD13 -1.25 -0.02 -0.26 -0.04 0.88 -0.70 3h3xR1 VAL 435 H 0.09 0.54 -0.10 -0.55 8.24 8.23 3h3xR1 VAL 435 HA -0.04 0.02 0.50 -0.75 4.13 3.86 3h3xR1 VAL 435 HB 0.16 0.11 0.19 -0.04 2.12 2.54 3h3xR1 VAL 435 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.00 3h3xR1 VAL 435 HG23 0.16 0.03 0.03 -0.04 0.95 1.13 3h3xR1 CYS 436 H -0.01 0.61 -0.07 -0.55 8.50 8.48 3h3xR1 CYS 436 HA -0.06 -0.05 0.43 -0.75 4.58 4.15 3h3xR1 CYS 436 HB2 -0.04 0.17 0.20 -0.04 2.97 3.26 3h3xR1 CYS 436 HB3 -0.06 -0.01 0.03 -0.04 2.97 2.89 3h3xR1 ALA 437 H -0.15 0.48 -0.26 -0.55 8.40 7.92 3h3xR1 ALA 437 HA -0.16 0.02 0.52 -0.75 4.34 3.96 3h3xR1 ALA 437 HB3 -0.16 0.01 0.11 -0.04 1.41 1.34 3h3xR1 ASN 438 H -0.45 0.54 -0.37 -0.55 8.53 7.70 3h3xR1 ASN 438 HA -0.61 0.13 0.97 -0.75 4.76 4.50 3h3xR1 ASN 438 HB2 -1.61 0.13 0.14 -0.04 2.88 1.50 3h3xR1 ASN 438 HB3 -2.62 -0.13 0.12 -0.04 2.79 0.12 3h3xR1 ASN 438 HD21 -0.09 -0.12 -0.04 -0.04 7.03 6.74 3h3xR1 ASN 438 HD22 -0.26 0.45 0.06 -0.04 7.74 7.94 3h3xR1 MET 439 H -0.35 0.44 -0.09 -0.55 8.47 7.92 3h3xR1 MET 439 HA 0.07 0.02 0.34 -0.75 4.52 4.19 3h3xR1 MET 439 HB2 -0.09 0.09 0.13 -0.04 2.15 2.24 3h3xR1 MET 439 HB3 -0.01 -0.05 -0.02 -0.04 2.03 1.91 3h3xR1 MET 439 HG2 -0.06 0.23 -0.03 -0.04 2.63 2.73 3h3xR1 MET 439 HG3 -0.02 -0.02 -0.02 -0.04 2.56 2.46 3h3xR1 MET 439 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 3h3xR1 GLU 440 H -0.14 0.25 -0.11 -0.55 8.60 8.05 3h3xR1 GLU 440 HA -0.01 0.04 0.33 -0.75 4.29 3.90 3h3xR1 GLU 440 HB2 -0.06 0.04 0.08 -0.04 2.09 2.11 3h3xR1 GLU 440 HB3 -0.08 0.05 0.04 -0.04 1.99 1.96 3h3xR1 GLU 440 HG2 -0.03 0.01 -0.12 -0.04 2.34 2.16 3h3xR1 GLU 440 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 3h3xR1 LYS 441 H -0.21 0.16 -0.30 -0.55 8.42 7.52 3h3xR1 LYS 441 HA -0.05 0.02 0.38 -0.75 4.32 3.92 3h3xR1 LYS 441 HB2 -0.24 0.02 0.13 -0.04 1.87 1.74 3h3xR1 LYS 441 HB3 -0.42 0.13 0.13 -0.04 1.79 1.59 3h3xR1 LYS 441 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 3h3xR1 LYS 441 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.38 3h3xR1 LYS 441 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 3h3xR1 LYS 441 HD3 -0.18 0.04 0.05 -0.04 1.68 1.55 3h3xR1 LYS 441 HE2 -0.14 0.02 0.00 -0.04 2.99 2.82 3h3xR1 LYS 441 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3h3xR1 TRP 442 H -0.16 0.59 -0.06 -0.55 7.97 7.80 3h3xR1 TRP 442 HA -0.01 0.00 0.43 -0.75 4.62 4.29 3h3xR1 TRP 442 HB2 -0.02 0.10 0.16 -0.04 3.23 3.43 3h3xR1 TRP 442 HB3 -0.00 -0.06 -0.01 -0.04 3.23 3.12 3h3xR1 TRP 442 HD1 -0.03 -0.04 -0.03 -0.04 7.22 7.08 3h3xR1 TRP 442 HE1 -0.08 0.01 -0.01 -0.04 10.20 10.08 3h3xR1 TRP 442 HE3 -0.13 -0.02 -0.09 -0.04 7.59 7.31 3h3xR1 TRP 442 HZ2 -0.52 0.01 -0.02 -0.04 7.44 6.87 3h3xR1 TRP 442 HZ3 -0.44 -0.04 -0.03 -0.04 7.13 6.58 3h3xR1 TRP 442 HH2 -1.30 -0.02 -0.02 -0.04 7.19 5.80 3h3xR1 ILE 443 H 0.20 0.81 -0.00 -0.55 8.25 8.71 3h3xR1 ILE 443 HA 0.16 -0.00 0.46 -0.75 4.18 4.05 3h3xR1 ILE 443 HB 0.11 0.05 0.11 -0.04 1.89 2.12 3h3xR1 ILE 443 HG12 0.52 -0.04 -0.01 -0.04 1.49 1.92 3h3xR1 ILE 443 HG13 0.28 0.14 0.08 -0.04 1.21 1.67 3h3xR1 ILE 443 HG23 0.16 -0.01 -0.04 -0.04 0.93 0.99 3h3xR1 ILE 443 HD13 0.06 -0.04 -0.15 -0.04 0.88 0.71 3h3xR1 LYS 444 H 0.07 0.66 -0.09 -0.55 8.42 8.51 3h3xR1 LYS 444 HA 0.04 -0.01 0.40 -0.75 4.32 4.01 3h3xR1 LYS 444 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 3h3xR1 LYS 444 HB3 0.03 0.12 0.12 -0.04 1.79 2.02 3h3xR1 LYS 444 HG2 0.02 -0.00 -0.12 -0.04 1.46 1.32 3h3xR1 LYS 444 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3h3xR1 LYS 444 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 3h3xR1 LYS 444 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 3h3xR1 LYS 444 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3h3xR1 LYS 444 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3h3xR1 GLU 445 H 0.10 0.47 -0.23 -0.55 8.60 8.39 3h3xR1 GLU 445 HA 0.06 0.00 0.48 -0.75 4.29 4.08 3h3xR1 GLU 445 HB2 0.12 0.06 0.13 -0.04 2.09 2.36 3h3xR1 GLU 445 HB3 0.14 0.20 0.21 -0.04 1.99 2.49 3h3xR1 GLU 445 HG2 0.06 -0.06 -0.17 -0.04 2.34 2.13 3h3xR1 GLU 445 HG3 0.06 -0.04 0.06 -0.04 2.34 2.38 3h3xR1 MET 446 H 0.07 0.48 -0.09 -0.55 8.47 8.38 3h3xR1 MET 446 HA 0.02 -0.00 0.52 -0.75 4.52 4.31 3h3xR1 MET 446 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 3h3xR1 MET 446 HB3 0.00 0.08 0.07 -0.04 2.03 2.14 3h3xR1 MET 446 HG2 -0.01 -0.00 -0.02 -0.04 2.63 2.55 3h3xR1 MET 446 HG3 -0.01 -0.07 0.05 -0.04 2.56 2.50 3h3xR1 MET 446 HE3 -0.12 0.02 -0.06 -0.04 2.10 1.90 3h3xR1 ALA 447 H 0.04 0.68 0.08 -0.55 8.40 8.64 3h3xR1 ALA 447 HA 0.02 0.09 0.45 -0.75 4.34 4.14 3h3xR1 ALA 447 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3h3xR1 ASP 448 H 0.03 0.21 -0.81 -0.55 8.40 7.29 3h3xR1 ASP 448 HA 0.02 0.05 0.59 -0.75 4.63 4.54 3h3xR1 ASP 448 HB2 0.03 0.21 0.26 -0.04 2.71 3.17 3h3xR1 ASP 448 HB3 0.02 -0.08 0.03 -0.04 2.70 2.64 3h3xR1 SER 449 H 0.03 0.55 0.21 -0.55 8.46 8.70 3h3xR1 SER 449 HA 0.02 0.01 0.56 -0.75 4.49 4.33 3h3xR1 SER 449 HB2 0.02 0.01 0.14 -0.04 3.95 4.09 3h3xR1 SER 449 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 3h3xR1 GLY 450 H 0.02 0.68 -0.03 -0.55 8.43 8.55 3h3xR1 GLY 450 HA2 0.03 -0.03 0.47 -0.51 4.01 3.97 3h3xR1 GLY 450 HA3 0.02 0.16 0.28 -0.51 4.01 3.96 3h3xR1 ALA 451 H 0.02 0.34 -0.31 -0.55 8.40 7.90 3h3xR1 ALA 451 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 3h3xR1 ALA 451 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 3h3xR1 LYS 452 H 0.02 0.33 -0.19 -0.55 8.42 8.02 3h3xR1 LYS 452 HA 0.02 -0.01 0.41 -0.75 4.32 3.98 3h3xR1 LYS 452 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 3h3xR1 LYS 452 HB3 0.02 0.05 0.17 -0.04 1.79 1.98 3h3xR1 LYS 452 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 3h3xR1 LYS 452 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3h3xR1 LYS 452 HD2 0.01 -0.05 0.00 -0.04 1.69 1.62 3h3xR1 LYS 452 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 3h3xR1 LYS 452 HE2 0.02 0.08 0.02 -0.04 2.99 3.06 3h3xR1 LYS 452 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3h3xR1 ASP 453 H 0.03 0.66 -0.03 -0.55 8.40 8.52 3h3xR1 ASP 453 HA 0.03 0.03 0.44 -0.75 4.63 4.38 3h3xR1 ASP 453 HB2 0.02 0.10 0.17 -0.04 2.71 2.96 3h3xR1 ASP 453 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.62 3h3xR1 ASN 454 H 0.05 0.11 0.06 -0.55 8.53 8.20 3h3xR1 ASN 454 HA 0.09 0.29 0.78 -0.75 4.76 5.16 3h3xR1 ASN 454 HB2 0.17 -0.03 0.13 -0.04 2.88 3.10 3h3xR1 ASN 454 HB3 0.07 0.18 0.01 -0.04 2.79 3.00 3h3xR1 ASN 454 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.91 3h3xR1 ASN 454 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 3h3xR1 THR 455 H 0.07 0.13 -0.40 -0.55 8.28 7.54 3h3xR1 THR 455 HA 0.15 0.05 0.71 -0.75 4.39 4.55 3h3xR1 THR 455 HB 0.05 -0.00 0.08 -0.04 4.32 4.41 3h3xR1 THR 455 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 3h3xR1 LEU 456 H 0.13 0.05 0.22 -0.55 8.37 8.23 3h3xR1 LEU 456 HA -0.02 0.02 0.73 -0.75 4.35 4.32 3h3xR1 LEU 456 HB2 -0.15 0.10 -0.31 -0.04 1.64 1.23 3h3xR1 LEU 456 HB3 -0.44 0.10 -0.08 -0.04 1.64 1.18 3h3xR1 LEU 456 HG -0.16 -0.14 -0.05 -0.04 1.64 1.25 3h3xR1 LEU 456 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 3h3xR1 LEU 456 HD23 -0.45 0.02 -0.53 -0.04 0.89 -0.10 3h3xR1 CYS 457 H 0.08 0.03 0.19 -0.55 8.50 8.25 3h3xR1 CYS 457 HA 0.02 0.28 0.91 -0.75 4.58 5.04 3h3xR1 CYS 457 HB2 0.03 0.11 -0.17 -0.04 2.97 2.89 3h3xR1 CYS 457 HB3 0.11 -0.05 -0.03 -0.04 2.97 2.97 3h3xR1 ALA 458 H 0.06 0.66 0.25 -0.55 8.40 8.83 3h3xR1 ALA 458 HA 0.08 0.06 0.83 -0.75 4.34 4.55 3h3xR1 ALA 458 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 3h3xR1 LYS 459 H 0.09 0.08 0.17 -0.55 8.42 8.21 3h3xR1 LYS 459 HA 0.12 0.11 0.64 -0.75 4.32 4.44 3h3xR1 LYS 459 HB2 0.05 -0.03 0.14 -0.04 1.87 1.99 3h3xR1 LYS 459 HB3 0.01 0.04 0.04 -0.04 1.79 1.83 3h3xR1 LYS 459 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 3h3xR1 LYS 459 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 3h3xR1 LYS 459 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 3h3xR1 LYS 459 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 3h3xR1 LYS 459 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 3h3xR1 LYS 459 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3h3xR1 TRP 460 H -0.15 0.23 0.18 -0.55 7.97 7.68 3h3xR1 TRP 460 HA 0.00 0.18 0.66 -0.75 4.62 4.70 3h3xR1 TRP 460 HB2 0.00 0.08 -0.04 -0.04 3.23 3.23 3h3xR1 TRP 460 HB3 -0.00 0.05 -0.31 -0.04 3.23 2.93 3h3xR1 TRP 460 HD1 0.00 0.24 -0.17 -0.04 7.22 7.25 3h3xR1 TRP 460 HE1 0.01 0.06 -0.09 -0.04 10.20 10.13 3h3xR1 TRP 460 HE3 0.01 0.18 -0.54 -0.04 7.59 7.20 3h3xR1 TRP 460 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.33 3h3xR1 TRP 460 HZ3 0.01 0.00 -0.17 -0.04 7.13 6.93 3h3xR1 TRP 460 HH2 0.02 -0.05 -0.07 -0.04 7.19 7.04 3h3xR1 GLU 461 H 0.27 0.36 0.13 -0.55 8.60 8.82 3h3xR1 GLU 461 HA -0.21 0.12 0.89 -0.75 4.29 4.33 3h3xR1 GLU 461 HB2 -0.00 -0.04 -0.15 -0.04 2.09 1.85 3h3xR1 GLU 461 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 3h3xR1 GLU 461 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.22 3h3xR1 GLU 461 HG3 -0.04 0.07 0.02 -0.04 2.34 2.35 3h3xR1 MET 462 H -0.06 0.11 0.08 -0.55 8.47 8.05 3h3xR1 MET 462 HA 0.35 0.13 0.56 -0.75 4.52 4.80 3h3xR1 MET 462 HB2 0.17 -0.05 0.08 -0.04 2.15 2.31 3h3xR1 MET 462 HB3 0.05 -0.04 0.12 -0.04 2.03 2.12 3h3xR1 MET 462 HG2 0.12 -0.00 0.00 -0.04 2.63 2.71 3h3xR1 MET 462 HG3 0.11 0.12 -0.23 -0.04 2.56 2.51 3h3xR1 MET 462 HE3 0.33 -0.03 -0.02 -0.04 2.10 2.33 3h3xR1 PRO 463 HA 0.05 0.10 0.73 -0.51 4.44 4.81 3h3xR1 PRO 463 HB2 0.04 -0.02 -0.08 -0.04 2.28 2.18 3h3xR1 PRO 463 HB3 0.05 0.09 0.08 -0.04 2.02 2.21 3h3xR1 PRO 463 HG2 0.06 -0.09 -0.16 -0.04 2.03 1.80 3h3xR1 PRO 463 HG3 0.06 0.28 0.01 -0.04 2.03 2.34 3h3xR1 PRO 463 HD2 0.15 -0.01 0.14 -0.04 3.68 3.92 3h3xR1 PRO 463 HD3 0.16 0.36 0.28 -0.04 3.65 4.41 3h3xR1 GLU 464 H 0.03 0.17 0.14 -0.55 8.60 8.39 3h3xR1 GLU 464 HA 0.03 0.05 0.42 -0.75 4.29 4.04 3h3xR1 GLU 464 HB2 0.02 0.02 0.17 -0.04 2.09 2.26 3h3xR1 GLU 464 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 3h3xR1 GLU 464 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 3h3xR1 GLU 464 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 3h3xR1 GLU 465 H 0.02 0.18 -0.29 -0.55 8.60 7.96 3h3xR1 GLU 465 HA 0.01 0.34 0.70 -0.75 4.29 4.59 3h3xR1 GLU 465 HB2 0.01 -0.01 -0.11 -0.04 2.09 1.94 3h3xR1 GLU 465 HB3 0.01 -0.11 -0.04 -0.04 1.99 1.81 3h3xR1 GLU 465 HG2 -0.00 -0.04 -0.07 -0.04 2.34 2.18 3h3xR1 GLU 465 HG3 -0.01 0.12 -0.10 -0.04 2.34 2.31 3h3xR1 SER 466 H 0.00 0.53 0.38 -0.55 8.46 8.83 3h3xR1 SER 466 HA -0.02 0.06 0.45 -0.75 4.49 4.22 3h3xR1 SER 466 HB2 0.02 0.01 -0.13 -0.04 3.95 3.80 3h3xR1 SER 466 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 3h3xR1 LYS 467 H -0.05 0.30 0.32 -0.55 8.42 8.43 3h3xR1 LYS 467 HA -0.03 0.21 0.68 -0.75 4.32 4.42 3h3xR1 LYS 467 HB2 -0.45 0.06 0.23 -0.04 1.87 1.68 3h3xR1 LYS 467 HB3 -0.25 0.01 0.16 -0.04 1.79 1.68 3h3xR1 LYS 467 HG2 -0.17 -0.04 0.04 -0.04 1.46 1.24 3h3xR1 LYS 467 HG3 -0.16 -0.01 -0.11 -0.04 1.46 1.14 3h3xR1 LYS 467 HD2 -1.63 -0.01 -0.03 -0.04 1.69 -0.02 3h3xR1 LYS 467 HD3 -0.52 0.02 -0.01 -0.04 1.68 1.13 3h3xR1 LYS 467 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.81 3h3xR1 LYS 467 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72 3h3xR1 GLY 468 H 0.13 0.52 0.38 -0.55 8.43 8.92 3h3xR1 GLY 468 HA2 0.05 0.11 0.62 -0.51 4.01 4.28 3h3xR1 GLY 468 HA3 -0.01 0.12 0.33 -0.51 4.01 3.93 3h3xR1 VAL 469 H -0.09 0.19 0.21 -0.55 8.24 8.01 3h3xR1 VAL 469 HA -0.45 0.32 0.99 -0.75 4.13 4.24 3h3xR1 VAL 469 HB -0.65 0.01 0.02 -0.04 2.12 1.46 3h3xR1 VAL 469 HG13 -0.28 -0.02 0.04 -0.04 0.97 0.66 3h3xR1 VAL 469 HG23 -1.88 0.02 -0.11 -0.04 0.95 -1.07 3h3xR1 GLY 470 H -0.49 0.67 0.34 -0.55 8.43 8.41 3h3xR1 GLY 470 HA2 -0.33 0.12 0.82 -0.51 4.01 4.11 3h3xR1 GLY 470 HA3 -0.30 0.21 0.44 -0.51 4.01 3.85 3h3xR1 LEU 471 H -0.42 0.19 0.15 -0.55 8.37 7.74 3h3xR1 LEU 471 HA -0.34 0.37 1.15 -0.75 4.35 4.77 3h3xR1 LEU 471 HB2 -0.51 -0.02 0.09 -0.04 1.64 1.17 3h3xR1 LEU 471 HB3 -0.37 0.04 0.05 -0.04 1.64 1.31 3h3xR1 LEU 471 HG -0.48 -0.06 -0.15 -0.04 1.64 0.91 3h3xR1 LEU 471 HD13 -0.31 0.00 0.00 -0.04 0.93 0.59 3h3xR1 LEU 471 HD23 -1.03 0.02 -0.10 -0.04 0.89 -0.26 3h3xR1 ALA 472 H 0.02 0.67 0.38 -0.55 8.40 8.92 3h3xR1 ALA 472 HA -0.14 0.14 0.54 -0.75 4.34 4.13 3h3xR1 ALA 472 HB3 -0.17 0.00 -0.09 -0.04 1.41 1.11 3h3xR1 ASP 473 H 0.04 0.26 0.01 -0.55 8.40 8.16 3h3xR1 ASP 473 HA 0.07 0.15 0.79 -0.75 4.63 4.89 3h3xR1 ASP 473 HB2 0.11 0.11 -0.33 -0.04 2.71 2.56 3h3xR1 ASP 473 HB3 0.19 0.08 -0.08 -0.04 2.70 2.85 3h3xR1 ALA 474 H 0.03 0.44 -0.01 -0.55 8.40 8.32 3h3xR1 ALA 474 HA 0.06 0.11 0.49 -0.75 4.34 4.24 3h3xR1 ALA 474 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3h3xR1 PRO 475 HA -0.84 0.11 0.44 -0.51 4.44 3.64 3h3xR1 PRO 475 HB2 -0.06 -0.00 0.03 -0.04 2.28 2.20 3h3xR1 PRO 475 HB3 -0.30 0.08 0.08 -0.04 2.02 1.84 3h3xR1 PRO 475 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 3h3xR1 PRO 475 HG3 -0.32 0.07 -0.01 -0.04 2.03 1.72 3h3xR1 PRO 475 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 3h3xR1 PRO 475 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 3h3xR1 ARG 476 H -0.01 -0.04 -0.39 -0.55 8.46 7.46 3h3xR1 ARG 476 HA 0.05 0.27 0.60 -0.75 4.34 4.51 3h3xR1 ARG 476 HB2 0.07 -0.16 0.01 -0.04 1.90 1.77 3h3xR1 ARG 476 HB3 0.10 0.04 0.03 -0.04 1.80 1.93 3h3xR1 ARG 476 HG2 0.04 0.28 0.06 -0.04 1.67 2.00 3h3xR1 ARG 476 HG3 0.04 -0.14 -0.18 -0.04 1.67 1.34 3h3xR1 ARG 476 HD2 0.09 -0.23 -0.01 -0.04 3.22 3.03 3h3xR1 ARG 476 HD3 0.10 0.05 0.05 -0.04 3.22 3.39 3h3xR1 GLY 477 H 0.03 0.23 -0.25 -0.55 8.43 7.89 3h3xR1 GLY 477 HA2 0.02 0.00 0.23 -0.51 4.01 3.75 3h3xR1 GLY 477 HA3 0.01 0.17 0.81 -0.51 4.01 4.49 3h3xR1 ALA 478 H -0.21 0.17 0.21 -0.55 8.40 8.02 3h3xR1 ALA 478 HA -0.19 0.05 0.59 -0.75 4.34 4.03 3h3xR1 ALA 478 HB3 -1.22 0.01 0.02 -0.04 1.41 0.18 3h3xR1 LEU 479 H 0.25 0.68 0.53 -0.55 8.37 9.28 3h3xR1 LEU 479 HA 0.28 0.25 1.01 -0.75 4.35 5.13 3h3xR1 LEU 479 HB2 0.04 -0.05 0.03 -0.04 1.64 1.61 3h3xR1 LEU 479 HB3 0.01 0.00 0.18 -0.04 1.64 1.80 3h3xR1 LEU 479 HG -0.07 0.01 -0.31 -0.04 1.64 1.23 3h3xR1 LEU 479 HD13 0.25 0.01 -0.05 -0.04 0.93 1.09 3h3xR1 LEU 479 HD23 -0.32 -0.03 -0.17 -0.04 0.89 0.33 3h3xR1 SER 480 H 0.36 0.61 0.33 -0.55 8.46 9.21 3h3xR1 SER 480 HA -0.17 0.45 0.97 -0.75 4.49 4.99 3h3xR1 SER 480 HB2 -0.67 0.00 -0.02 -0.04 3.95 3.23 3h3xR1 SER 480 HB3 -0.13 0.00 -0.05 -0.04 3.93 3.71 3h3xR1 HIS 481 H -0.31 0.52 0.36 -0.55 8.41 8.43 3h3xR1 HIS 481 HA -0.01 0.24 0.94 -0.75 4.63 5.05 3h3xR1 HIS 481 HB2 -0.16 0.05 -0.01 -0.04 3.26 3.11 3h3xR1 HIS 481 HB3 -0.17 0.01 -0.09 -0.04 3.20 2.91 3h3xR1 HIS 481 HD2 0.10 0.08 -0.52 -0.04 6.97 6.58 3h3xR1 HIS 481 HE1 0.18 -0.01 -0.08 -0.04 7.75 7.81 3h3xR1 TRP 482 H -0.04 0.62 0.29 -0.55 7.97 8.29 3h3xR1 TRP 482 HA -0.16 0.27 1.15 -0.75 4.62 5.12 3h3xR1 TRP 482 HB2 -0.16 0.03 -0.02 -0.04 3.23 3.04 3h3xR1 TRP 482 HB3 -0.27 0.02 -0.09 -0.04 3.23 2.85 3h3xR1 TRP 482 HD1 -0.11 0.27 -0.22 -0.04 7.22 7.12 3h3xR1 TRP 482 HE1 -0.00 0.02 -0.16 -0.04 10.20 10.01 3h3xR1 TRP 482 HE3 -1.40 0.04 -0.08 -0.04 7.59 6.10 3h3xR1 TRP 482 HZ2 -0.04 0.00 -0.07 -0.04 7.44 7.30 3h3xR1 TRP 482 HZ3 -0.22 -0.02 -0.06 -0.04 7.13 6.78 3h3xR1 TRP 482 HH2 -0.06 0.01 0.02 -0.04 7.19 7.12 3h3xR1 ILE 483 H 0.10 0.60 0.35 -0.55 8.25 8.75 3h3xR1 ILE 483 HA -0.11 0.31 1.15 -0.75 4.18 4.77 3h3xR1 ILE 483 HB -0.24 -0.08 -0.13 -0.04 1.89 1.39 3h3xR1 ILE 483 HG12 0.11 0.02 -0.28 -0.04 1.49 1.31 3h3xR1 ILE 483 HG13 0.30 0.10 0.10 -0.04 1.21 1.67 3h3xR1 ILE 483 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 3h3xR1 ILE 483 HD13 0.27 -0.02 -0.12 -0.04 0.88 0.97 3h3xR1 ARG 484 H 0.09 0.80 0.43 -0.55 8.46 9.23 3h3xR1 ARG 484 HA 0.00 0.20 1.02 -0.75 4.34 4.81 3h3xR1 ARG 484 HB2 0.05 -0.13 0.24 -0.04 1.90 2.03 3h3xR1 ARG 484 HB3 0.00 0.06 0.11 -0.04 1.80 1.93 3h3xR1 ARG 484 HG2 0.02 -0.03 -0.11 -0.04 1.67 1.51 3h3xR1 ARG 484 HG3 0.08 0.12 0.03 -0.04 1.67 1.86 3h3xR1 ARG 484 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 3h3xR1 ARG 484 HD3 -0.11 -0.02 0.07 -0.04 3.22 3.12 3h3xR1 ILE 485 H 0.01 0.76 0.32 -0.55 8.25 8.79 3h3xR1 ILE 485 HA 0.05 0.27 0.96 -0.75 4.18 4.71 3h3xR1 ILE 485 HB 0.03 -0.12 0.06 -0.04 1.89 1.82 3h3xR1 ILE 485 HG12 0.07 0.03 -0.22 -0.04 1.49 1.33 3h3xR1 ILE 485 HG13 0.05 -0.10 -0.33 -0.04 1.21 0.79 3h3xR1 ILE 485 HG23 0.05 0.04 -0.29 -0.04 0.93 0.69 3h3xR1 ILE 485 HD13 0.05 0.01 -0.19 -0.04 0.88 0.70 3h3xR1 LYS 486 H 0.04 0.72 0.32 -0.55 8.42 8.94 3h3xR1 LYS 486 HA 0.02 0.10 0.74 -0.75 4.32 4.43 3h3xR1 LYS 486 HB2 0.01 0.02 -0.08 -0.04 1.87 1.78 3h3xR1 LYS 486 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 3h3xR1 LYS 486 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 3h3xR1 LYS 486 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 3h3xR1 LYS 486 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 3h3xR1 LYS 486 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3h3xR1 LYS 486 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3h3xR1 LYS 486 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3h3xR1 GLY 487 H 0.02 0.19 0.22 -0.55 8.43 8.31 3h3xR1 GLY 487 HA2 0.02 -0.03 0.40 -0.51 4.01 3.89 3h3xR1 GLY 487 HA3 0.02 0.06 0.46 -0.51 4.01 4.04 3h3xR1 LYS 488 H 0.03 0.47 -0.14 -0.55 8.42 8.23 3h3xR1 LYS 488 HA 0.06 0.12 0.18 -0.75 4.32 3.93 3h3xR1 LYS 488 HB2 0.03 0.15 -0.18 -0.04 1.87 1.83 3h3xR1 LYS 488 HB3 0.05 -0.07 0.17 -0.04 1.79 1.89 3h3xR1 LYS 488 HG2 0.06 0.12 -0.32 -0.04 1.46 1.28 3h3xR1 LYS 488 HG3 0.04 -0.13 -0.24 -0.04 1.46 1.08 3h3xR1 LYS 488 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 3h3xR1 LYS 488 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.57 3h3xR1 LYS 488 HE2 0.02 0.22 -0.09 -0.04 2.99 3.11 3h3xR1 LYS 488 HE3 0.02 -0.09 -0.16 -0.04 2.99 2.72 3h3xR1 LYS 489 H 0.04 0.46 -0.44 -0.55 8.42 7.92 3h3xR1 LYS 489 HA 0.04 0.15 0.85 -0.75 4.32 4.62 3h3xR1 LYS 489 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 3h3xR1 LYS 489 HB3 0.02 0.04 -0.09 -0.04 1.79 1.72 3h3xR1 LYS 489 HG2 0.03 0.05 -0.38 -0.04 1.46 1.13 3h3xR1 LYS 489 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 3h3xR1 LYS 489 HD2 0.02 0.19 -0.03 -0.04 1.69 1.83 3h3xR1 LYS 489 HD3 0.03 -0.02 -0.20 -0.04 1.68 1.45 3h3xR1 LYS 489 HE2 0.03 0.04 -0.07 -0.04 2.99 2.94 3h3xR1 LYS 489 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 3h3xR1 ILE 490 H 0.03 0.65 0.15 -0.55 8.25 8.53 3h3xR1 ILE 490 HA 0.09 0.07 0.65 -0.75 4.18 4.24 3h3xR1 ILE 490 HB 0.01 0.03 0.13 -0.04 1.89 2.01 3h3xR1 ILE 490 HG12 0.19 -0.05 -0.08 -0.04 1.49 1.51 3h3xR1 ILE 490 HG13 0.06 -0.02 -0.10 -0.04 1.21 1.11 3h3xR1 ILE 490 HG23 0.14 0.01 -0.43 -0.04 0.93 0.61 3h3xR1 ILE 490 HD13 -0.12 -0.04 -0.20 -0.04 0.88 0.49 3h3xR1 ASP 491 H 0.07 0.75 0.51 -0.55 8.40 9.18 3h3xR1 ASP 491 HA 0.04 0.13 0.88 -0.75 4.63 4.92 3h3xR1 ASP 491 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 3h3xR1 ASP 491 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 3h3xR1 ASN 492 H 0.09 0.33 0.35 -0.55 8.53 8.75 3h3xR1 ASN 492 HA 0.09 0.16 0.56 -0.75 4.76 4.82 3h3xR1 ASN 492 HB2 0.06 0.06 -0.11 -0.04 2.88 2.84 3h3xR1 ASN 492 HB3 0.08 -0.07 0.06 -0.04 2.79 2.82 3h3xR1 ASN 492 HD21 0.05 0.02 -0.17 -0.04 7.03 6.88 3h3xR1 ASN 492 HD22 0.08 0.12 -0.18 -0.04 7.74 7.72 3h3xR1 PHE 493 H 0.18 0.36 0.11 -0.55 8.34 8.43 3h3xR1 PHE 493 HA 0.09 0.28 0.80 -0.75 4.62 5.04 3h3xR1 PHE 493 HB2 0.00 -0.01 -0.15 -0.04 3.15 2.95 3h3xR1 PHE 493 HB3 -0.02 0.01 0.05 -0.04 3.06 3.06 3h3xR1 PHE 493 HD2 -0.04 -0.00 -0.22 -0.04 7.28 6.98 3h3xR1 PHE 493 HE2 -0.20 -0.02 -0.14 -0.04 7.38 6.98 3h3xR1 PHE 493 HZ 0.13 -0.07 -0.12 -0.04 7.32 7.22 3h3xR1 GLN 494 H -0.13 0.64 0.29 -0.55 8.47 8.72 3h3xR1 GLN 494 HA 0.12 0.16 1.02 -0.75 4.36 4.90 3h3xR1 GLN 494 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 3h3xR1 GLN 494 HB3 -0.01 0.00 -0.05 -0.04 2.02 1.92 3h3xR1 GLN 494 HG2 0.06 -0.09 -0.45 -0.04 2.40 1.88 3h3xR1 GLN 494 HG3 -0.02 0.11 -0.01 -0.04 2.39 2.42 3h3xR1 GLN 494 HE21 0.07 -0.08 -0.26 -0.04 6.97 6.65 3h3xR1 GLN 494 HE22 0.07 0.01 -0.23 -0.04 7.69 7.50 3h3xR1 LEU 495 H 0.05 0.21 0.15 -0.55 8.37 8.24 3h3xR1 LEU 495 HA 0.02 0.21 1.02 -0.75 4.35 4.85 3h3xR1 LEU 495 HB2 -0.85 0.03 0.13 -0.04 1.64 0.91 3h3xR1 LEU 495 HB3 -0.33 0.01 -0.04 -0.04 1.64 1.24 3h3xR1 LEU 495 HG -0.72 -0.00 -0.07 -0.04 1.64 0.80 3h3xR1 LEU 495 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3h3xR1 LEU 495 HD23 -0.34 -0.01 -0.04 -0.04 0.89 0.46 3h3xR1 VAL 496 H 0.31 0.71 0.27 -0.55 8.24 8.98 3h3xR1 VAL 496 HA 0.09 0.17 0.75 -0.75 4.13 4.39 3h3xR1 VAL 496 HB 0.43 -0.04 0.11 -0.04 2.12 2.59 3h3xR1 VAL 496 HG13 -0.16 0.01 -0.12 -0.04 0.97 0.66 3h3xR1 VAL 496 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 3h3xR1 VAL 497 H 0.15 0.22 0.09 -0.55 8.24 8.15 3h3xR1 VAL 497 HA 0.27 0.20 0.61 -0.75 4.13 4.45 3h3xR1 VAL 497 HB 0.25 -0.06 -0.14 -0.04 2.12 2.13 3h3xR1 VAL 497 HG13 0.29 -0.05 -0.11 -0.04 0.97 1.06 3h3xR1 VAL 497 HG23 0.13 0.08 -0.23 -0.04 0.95 0.88 3h3xR1 PRO 498 HA 0.38 0.13 0.34 -0.51 4.44 4.79 3h3xR1 PRO 498 HB2 0.15 0.12 -0.29 -0.04 2.28 2.21 3h3xR1 PRO 498 HB3 0.11 -0.03 -0.46 -0.04 2.02 1.59 3h3xR1 PRO 498 HG2 0.11 -0.05 -0.08 -0.04 2.03 1.97 3h3xR1 PRO 498 HG3 0.08 0.13 -0.24 -0.04 2.03 1.95 3h3xR1 PRO 498 HD2 0.17 0.01 0.11 -0.04 3.68 3.92 3h3xR1 PRO 498 HD3 0.18 0.28 -0.16 -0.04 3.65 3.90 3h3xR1 SER 499 H 0.19 0.06 -0.27 -0.55 8.46 7.90 3h3xR1 SER 499 HA 0.16 0.14 0.39 -0.75 4.49 4.43 3h3xR1 SER 499 HB2 0.17 -0.05 0.09 -0.04 3.95 4.12 3h3xR1 SER 499 HB3 0.13 0.02 0.04 -0.04 3.93 4.08 3h3xR1 THR 500 H 0.17 0.17 -0.35 -0.55 8.28 7.72 3h3xR1 THR 500 HA 0.05 0.07 0.54 -0.75 4.39 4.30 3h3xR1 THR 500 HB -0.13 -0.00 0.13 -0.04 4.32 4.28 3h3xR1 THR 500 HG23 -0.05 0.02 0.07 -0.04 1.22 1.22 3h3xR1 TRP 501 H 0.19 0.30 -0.07 -0.55 7.97 7.84 3h3xR1 TRP 501 HA 0.00 0.06 0.45 -0.75 4.62 4.37 3h3xR1 TRP 501 HB2 0.02 0.13 0.25 -0.04 3.23 3.59 3h3xR1 TRP 501 HB3 -0.00 0.19 0.09 -0.04 3.23 3.47 3h3xR1 TRP 501 HD1 0.04 0.02 -0.26 -0.04 7.22 6.98 3h3xR1 TRP 501 HE1 0.12 -0.01 -0.22 -0.04 10.20 10.06 3h3xR1 TRP 501 HE3 -0.03 0.03 0.06 -0.04 7.59 7.61 3h3xR1 TRP 501 HZ2 0.17 -0.04 -0.15 -0.04 7.44 7.38 3h3xR1 TRP 501 HZ3 0.00 -0.04 -0.29 -0.04 7.13 6.76 3h3xR1 TRP 501 HH2 0.11 0.01 -0.31 -0.04 7.19 6.97 3h3xR1 ASN 502 H 0.22 0.39 -0.03 -0.55 8.53 8.57 3h3xR1 ASN 502 HA 0.06 0.05 0.48 -0.75 4.76 4.60 3h3xR1 ASN 502 HB2 0.13 -0.03 0.15 -0.04 2.88 3.10 3h3xR1 ASN 502 HB3 -0.07 -0.02 0.02 -0.04 2.79 2.67 3h3xR1 ASN 502 HD21 0.24 0.42 0.22 -0.04 7.03 7.87 3h3xR1 ASN 502 HD22 0.26 0.02 0.05 -0.04 7.74 8.03 3h3xR1 LEU 503 H 0.04 0.63 0.02 -0.55 8.37 8.51 3h3xR1 LEU 503 HA -0.10 0.08 0.89 -0.75 4.35 4.47 3h3xR1 LEU 503 HB2 0.05 0.05 0.10 -0.04 1.64 1.80 3h3xR1 LEU 503 HB3 0.03 -0.07 0.14 -0.04 1.64 1.70 3h3xR1 LEU 503 HG -0.17 0.03 -0.26 -0.04 1.64 1.21 3h3xR1 LEU 503 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.91 3h3xR1 LEU 503 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 3h3xR1 GLY 504 H -0.01 0.24 -0.16 -0.55 8.43 7.96 3h3xR1 GLY 504 HA2 0.00 -0.07 0.52 -0.51 4.01 3.95 3h3xR1 GLY 504 HA3 -0.04 0.24 0.44 -0.51 4.01 4.14 3h3xR1 PRO 505 HA 0.01 0.03 0.62 -0.51 4.44 4.59 3h3xR1 PRO 505 HB2 -0.57 -0.02 0.11 -0.04 2.28 1.75 3h3xR1 PRO 505 HB3 -0.82 0.02 0.10 -0.04 2.02 1.28 3h3xR1 PRO 505 HG2 -0.18 -0.01 -0.24 -0.04 2.03 1.56 3h3xR1 PRO 505 HG3 -0.32 0.05 -0.07 -0.04 2.03 1.64 3h3xR1 PRO 505 HD2 -0.09 0.20 -0.21 -0.04 3.68 3.54 3h3xR1 PRO 505 HD3 -0.08 -0.01 0.12 -0.04 3.65 3.64 3h3xR1 ARG 506 H -0.09 0.07 0.09 -0.55 8.46 7.98 3h3xR1 ARG 506 HA -0.13 0.35 0.40 -0.75 4.34 4.21 3h3xR1 ARG 506 HB2 -0.84 -0.02 -0.02 -0.04 1.90 0.98 3h3xR1 ARG 506 HB3 -0.35 -0.13 -0.25 -0.04 1.80 1.03 3h3xR1 ARG 506 HG2 -0.25 0.03 -0.51 -0.04 1.67 0.90 3h3xR1 ARG 506 HG3 -0.18 -0.11 -0.04 -0.04 1.67 1.31 3h3xR1 ARG 506 HD2 -0.31 0.00 0.02 -0.04 3.22 2.90 3h3xR1 ARG 506 HD3 -0.64 0.00 -0.02 -0.04 3.22 2.52 3h3xR1 GLY 507 H -0.04 0.31 0.13 -0.55 8.43 8.28 3h3xR1 GLY 507 HA2 0.03 0.14 0.63 -0.51 4.01 4.30 3h3xR1 GLY 507 HA3 0.02 0.04 0.31 -0.51 4.01 3.86 3h3xR1 ALA 508 H 0.10 0.15 0.14 -0.55 8.40 8.24 3h3xR1 ALA 508 HA 0.10 0.10 0.29 -0.75 4.34 4.07 3h3xR1 ALA 508 HB3 0.06 -0.00 0.13 -0.04 1.41 1.56 3h3xR1 GLN 509 H 0.08 0.01 -0.32 -0.55 8.47 7.70 3h3xR1 GLN 509 HA 0.06 0.20 0.69 -0.75 4.36 4.56 3h3xR1 GLN 509 HB2 0.05 -0.07 0.04 -0.04 2.15 2.14 3h3xR1 GLN 509 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 3h3xR1 GLN 509 HG2 0.03 0.05 0.05 -0.04 2.40 2.48 3h3xR1 GLN 509 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.30 3h3xR1 GLN 509 HE21 0.03 0.06 0.02 -0.04 6.97 7.05 3h3xR1 GLN 509 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 3h3xR1 GLY 510 H 0.15 0.55 -0.32 -0.55 8.43 8.27 3h3xR1 GLY 510 HA2 -0.14 0.07 0.21 -0.51 4.01 3.64 3h3xR1 GLY 510 HA3 0.04 0.11 0.45 -0.51 4.01 4.10 3h3xR1 ASP 511 H -0.02 -0.10 -0.23 -0.55 8.40 7.50 3h3xR1 ASP 511 HA -0.07 0.14 0.62 -0.75 4.63 4.57 3h3xR1 ASP 511 HB2 -0.03 0.10 0.02 -0.04 2.71 2.76 3h3xR1 ASP 511 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.68 3h3xR1 LYS 512 H -0.11 0.14 0.18 -0.55 8.42 8.07 3h3xR1 LYS 512 HA -0.15 0.00 0.34 -0.75 4.32 3.76 3h3xR1 LYS 512 HB2 -0.12 -0.01 0.11 -0.04 1.87 1.81 3h3xR1 LYS 512 HB3 -0.13 -0.00 -0.05 -0.04 1.79 1.56 3h3xR1 LYS 512 HG2 -0.31 0.02 0.03 -0.04 1.46 1.17 3h3xR1 LYS 512 HG3 -0.25 0.02 0.08 -0.04 1.46 1.27 3h3xR1 LYS 512 HD2 -0.18 0.06 -0.23 -0.04 1.69 1.31 3h3xR1 LYS 512 HD3 -0.34 -0.03 0.01 -0.04 1.68 1.27 3h3xR1 LYS 512 HE2 -0.15 -0.05 0.07 -0.04 2.99 2.82 3h3xR1 LYS 512 HE3 -0.14 0.05 0.03 -0.04 2.99 2.89 3h3xR1 SER 513 H -0.09 0.07 0.04 -0.55 8.46 7.93 3h3xR1 SER 513 HA -0.03 0.14 0.66 -0.75 4.49 4.50 3h3xR1 SER 513 HB2 -0.03 0.14 0.12 -0.04 3.95 4.14 3h3xR1 SER 513 HB3 -0.05 0.22 -0.10 -0.04 3.93 3.96 3h3xR1 PRO 514 HA -0.00 0.02 0.40 -0.51 4.44 4.34 3h3xR1 PRO 514 HB2 -0.08 0.08 0.18 -0.04 2.28 2.42 3h3xR1 PRO 514 HB3 0.15 -0.05 0.06 -0.04 2.02 2.13 3h3xR1 PRO 514 HG2 0.10 0.18 -0.31 -0.04 2.03 1.95 3h3xR1 PRO 514 HG3 0.03 -0.09 -0.20 -0.04 2.03 1.73 3h3xR1 PRO 514 HD2 -0.01 0.33 0.38 -0.04 3.68 4.34 3h3xR1 PRO 514 HD3 0.03 0.08 0.24 -0.04 3.65 3.97 3h3xR1 VAL 515 H -0.40 0.68 0.11 -0.55 8.24 8.08 3h3xR1 VAL 515 HA -0.46 0.09 0.46 -0.75 4.13 3.46 3h3xR1 VAL 515 HB -0.67 0.07 0.06 -0.04 2.12 1.54 3h3xR1 VAL 515 HG13 -0.12 0.00 -0.06 -0.04 0.97 0.75 3h3xR1 VAL 515 HG23 -0.13 0.00 -0.04 -0.04 0.95 0.74 3h3xR1 GLU 516 H -0.12 0.12 -0.34 -0.55 8.60 7.70 3h3xR1 GLU 516 HA -0.10 0.04 0.35 -0.75 4.29 3.82 3h3xR1 GLU 516 HB2 -0.13 -0.07 0.10 -0.04 2.09 1.96 3h3xR1 GLU 516 HB3 -0.22 0.04 -0.05 -0.04 1.99 1.72 3h3xR1 GLU 516 HG2 -0.17 -0.03 -0.41 -0.04 2.34 1.69 3h3xR1 GLU 516 HG3 -0.06 0.02 -0.12 -0.04 2.34 2.13 3h3xR1 GLU 517 H -0.08 0.72 -0.10 -0.55 8.60 8.59 3h3xR1 GLU 517 HA -0.07 -0.01 0.53 -0.75 4.29 3.99 3h3xR1 GLU 517 HB2 -0.05 -0.02 -0.00 -0.04 2.09 1.98 3h3xR1 GLU 517 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 3h3xR1 GLU 517 HG2 -0.02 -0.11 -0.02 -0.04 2.34 2.15 3h3xR1 GLU 517 HG3 -0.00 0.14 -0.12 -0.04 2.34 2.32 3h3xR1 ALA 518 H 0.04 0.72 -0.16 -0.55 8.40 8.45 3h3xR1 ALA 518 HA 0.11 0.11 0.13 -0.75 4.34 3.94 3h3xR1 ALA 518 HB3 0.34 -0.04 -0.02 -0.04 1.41 1.65 3h3xR1 LEU 519 H 0.03 0.43 -0.30 -0.55 8.37 7.99 3h3xR1 LEU 519 HA 0.09 -0.02 0.47 -0.75 4.35 4.14 3h3xR1 LEU 519 HB2 -0.01 0.13 0.08 -0.04 1.64 1.80 3h3xR1 LEU 519 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.48 3h3xR1 LEU 519 HG 0.08 0.07 -0.01 -0.04 1.64 1.75 3h3xR1 LEU 519 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3h3xR1 LEU 519 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 3h3xR1 ILE 520 H -0.02 0.41 -0.32 -0.55 8.25 7.77 3h3xR1 ILE 520 HA -0.03 -0.05 0.18 -0.75 4.18 3.53 3h3xR1 ILE 520 HB -0.03 0.15 0.15 -0.04 1.89 2.12 3h3xR1 ILE 520 HG12 -0.09 0.22 0.11 -0.04 1.49 1.69 3h3xR1 ILE 520 HG13 -0.09 -0.09 0.05 -0.04 1.21 1.04 3h3xR1 ILE 520 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3h3xR1 ILE 520 HD13 -0.13 -0.01 -0.27 -0.04 0.88 0.43 3h3xR1 GLY 521 H -0.01 0.59 0.32 -0.55 8.43 8.79 3h3xR1 GLY 521 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 3h3xR1 GLY 521 HA3 -0.03 0.13 0.75 -0.51 4.01 4.35 3h3xR1 THR 522 H 0.00 0.59 -0.11 -0.55 8.28 8.22 3h3xR1 THR 522 HA -0.09 0.06 0.52 -0.75 4.39 4.13 3h3xR1 THR 522 HB 0.06 -0.15 0.13 -0.04 4.32 4.32 3h3xR1 THR 522 HG23 0.14 0.02 -0.20 -0.04 1.22 1.14 3h3xR1 PRO 523 HA 0.03 0.33 0.83 -0.51 4.44 5.11 3h3xR1 PRO 523 HB2 0.05 0.12 -0.01 -0.04 2.28 2.41 3h3xR1 PRO 523 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 3h3xR1 PRO 523 HG2 -0.04 -0.08 0.10 -0.04 2.03 1.97 3h3xR1 PRO 523 HG3 -0.16 0.03 0.08 -0.04 2.03 1.95 3h3xR1 PRO 523 HD2 -0.28 -0.03 0.29 -0.04 3.68 3.62 3h3xR1 PRO 523 HD3 -0.19 0.34 0.32 -0.04 3.65 4.08 3h3xR1 ILE 524 H 0.07 0.57 0.25 -0.55 8.25 8.59 3h3xR1 ILE 524 HA 0.10 0.08 0.89 -0.75 4.18 4.51 3h3xR1 ILE 524 HB 0.09 -0.04 -0.00 -0.04 1.89 1.90 3h3xR1 ILE 524 HG12 0.09 0.20 -0.51 -0.04 1.49 1.23 3h3xR1 ILE 524 HG13 0.10 -0.04 -0.27 -0.04 1.21 0.96 3h3xR1 ILE 524 HG23 0.00 -0.05 -0.39 -0.04 0.93 0.45 3h3xR1 ILE 524 HD13 0.08 0.06 -0.21 -0.04 0.88 0.77 3h3xR1 ALA 525 H 0.14 0.19 0.02 -0.55 8.40 8.21 3h3xR1 ALA 525 HA 0.07 0.02 0.26 -0.75 4.34 3.94 3h3xR1 ALA 525 HB3 0.13 0.04 -0.02 -0.04 1.41 1.51 3h3xR1 ASP 526 H 0.04 0.09 -0.21 -0.55 8.40 7.77 3h3xR1 ASP 526 HA -0.08 0.20 0.77 -0.75 4.63 4.76 3h3xR1 ASP 526 HB2 -0.24 0.05 -0.20 -0.04 2.71 2.29 3h3xR1 ASP 526 HB3 -0.19 0.10 0.12 -0.04 2.70 2.69 3h3xR1 PRO 527 HA -0.23 0.09 0.33 -0.51 4.44 4.12 3h3xR1 PRO 527 HB2 -1.03 0.10 -0.07 -0.04 2.28 1.24 3h3xR1 PRO 527 HB3 -1.07 0.04 -0.02 -0.04 2.02 0.93 3h3xR1 PRO 527 HG2 -0.40 0.04 0.04 -0.04 2.03 1.66 3h3xR1 PRO 527 HG3 -0.58 -0.01 0.02 -0.04 2.03 1.42 3h3xR1 PRO 527 HD2 -0.12 0.14 0.20 -0.04 3.68 3.86 3h3xR1 PRO 527 HD3 -0.09 0.15 -0.03 -0.04 3.65 3.65 3h3xR1 LYS 528 H -0.19 0.04 -0.33 -0.55 8.42 7.39 3h3xR1 LYS 528 HA -0.15 0.11 0.53 -0.75 4.32 4.06 3h3xR1 LYS 528 HB2 -0.11 -0.07 0.05 -0.04 1.87 1.70 3h3xR1 LYS 528 HB3 -0.10 0.07 -0.07 -0.04 1.79 1.65 3h3xR1 LYS 528 HG2 -0.10 -0.03 0.00 -0.04 1.46 1.29 3h3xR1 LYS 528 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.37 3h3xR1 LYS 528 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 3h3xR1 LYS 528 HD3 -0.06 0.06 0.12 -0.04 1.68 1.75 3h3xR1 LYS 528 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 3h3xR1 LYS 528 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.91 3h3xR1 ARG 529 H -0.18 0.17 -0.36 -0.55 8.46 7.53 3h3xR1 ARG 529 HA -1.05 0.20 0.72 -0.75 4.34 3.46 3h3xR1 ARG 529 HB2 0.01 -0.06 0.22 -0.04 1.90 2.02 3h3xR1 ARG 529 HB3 -0.60 -0.03 0.15 -0.04 1.80 1.28 3h3xR1 ARG 529 HG2 -0.16 0.10 -0.09 -0.04 1.67 1.49 3h3xR1 ARG 529 HG3 -0.14 -0.18 -0.51 -0.04 1.67 0.80 3h3xR1 ARG 529 HD2 0.11 0.13 0.05 -0.04 3.22 3.47 3h3xR1 ARG 529 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 3h3xR1 PRO 530 HA -0.00 0.03 0.43 -0.51 4.44 4.39 3h3xR1 PRO 530 HB2 0.03 -0.09 0.15 -0.04 2.28 2.33 3h3xR1 PRO 530 HB3 -0.05 0.07 0.01 -0.04 2.02 2.02 3h3xR1 PRO 530 HG2 0.06 -0.04 0.02 -0.04 2.03 2.03 3h3xR1 PRO 530 HG3 -0.03 0.14 -0.02 -0.04 2.03 2.08 3h3xR1 PRO 530 HD2 -0.39 0.08 -0.01 -0.04 3.68 3.32 3h3xR1 PRO 530 HD3 -0.28 0.31 -0.30 -0.04 3.65 3.34 3h3xR1 VAL 531 H -0.02 0.49 0.05 -0.55 8.24 8.22 3h3xR1 VAL 531 HA 0.17 0.05 0.29 -0.75 4.13 3.89 3h3xR1 VAL 531 HB -0.03 0.02 0.06 -0.04 2.12 2.13 3h3xR1 VAL 531 HG13 -0.34 0.01 -0.01 -0.04 0.97 0.59 3h3xR1 VAL 531 HG23 -0.31 0.03 0.04 -0.04 0.95 0.66 3h3xR1 GLU 532 H 0.06 0.04 -0.26 -0.55 8.60 7.90 3h3xR1 GLU 532 HA 0.02 0.07 0.32 -0.75 4.29 3.95 3h3xR1 GLU 532 HB2 0.20 0.03 0.07 -0.04 2.09 2.35 3h3xR1 GLU 532 HB3 0.51 0.05 0.07 -0.04 1.99 2.58 3h3xR1 GLU 532 HG2 0.40 0.15 0.06 -0.04 2.34 2.91 3h3xR1 GLU 532 HG3 0.29 -0.03 0.05 -0.04 2.34 2.61 3h3xR1 ILE 533 H 0.09 0.25 -0.18 -0.55 8.25 7.85 3h3xR1 ILE 533 HA 0.11 0.07 0.51 -0.75 4.18 4.12 3h3xR1 ILE 533 HB 0.07 0.14 0.12 -0.04 1.89 2.17 3h3xR1 ILE 533 HG12 0.08 0.02 -0.01 -0.04 1.49 1.54 3h3xR1 ILE 533 HG13 0.08 -0.05 -0.00 -0.04 1.21 1.20 3h3xR1 ILE 533 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3h3xR1 ILE 533 HD13 0.07 0.00 -0.07 -0.04 0.88 0.85 3h3xR1 LEU 534 H 0.01 0.27 -0.15 -0.55 8.37 7.95 3h3xR1 LEU 534 HA -0.27 -0.04 0.35 -0.75 4.35 3.63 3h3xR1 LEU 534 HB2 -0.08 0.20 0.16 -0.04 1.64 1.89 3h3xR1 LEU 534 HB3 -0.11 0.01 0.04 -0.04 1.64 1.54 3h3xR1 LEU 534 HG 0.11 0.05 0.01 -0.04 1.64 1.77 3h3xR1 LEU 534 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 3h3xR1 LEU 534 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3h3xR1 ARG 535 H -0.21 0.39 -0.16 -0.55 8.46 7.94 3h3xR1 ARG 535 HA -0.21 0.01 0.26 -0.75 4.34 3.65 3h3xR1 ARG 535 HB2 -0.72 0.09 0.15 -0.04 1.90 1.38 3h3xR1 ARG 535 HB3 -1.03 -0.02 -0.05 -0.04 1.80 0.66 3h3xR1 ARG 535 HG2 -2.77 -0.03 -0.07 -0.04 1.67 -1.24 3h3xR1 ARG 535 HG3 -1.08 0.02 -0.01 -0.04 1.67 0.55 3h3xR1 ARG 535 HD2 -1.21 -0.08 -0.06 -0.04 3.22 1.83 3h3xR1 ARG 535 HD3 -2.79 -0.02 -0.03 -0.04 3.22 0.34 3h3xR1 THR 536 H 0.17 0.42 -0.16 -0.55 8.28 8.16 3h3xR1 THR 536 HA 0.32 0.03 0.52 -0.75 4.39 4.50 3h3xR1 THR 536 HB 0.26 0.10 0.14 -0.04 4.32 4.77 3h3xR1 THR 536 HG23 0.32 0.00 -0.26 -0.04 1.22 1.25 3h3xR1 VAL 537 H 0.10 0.59 0.04 -0.55 8.24 8.42 3h3xR1 VAL 537 HA 0.21 -0.01 0.45 -0.75 4.13 4.02 3h3xR1 VAL 537 HB -0.11 0.05 0.08 -0.04 2.12 2.10 3h3xR1 VAL 537 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 3h3xR1 VAL 537 HG23 0.05 0.01 -0.00 -0.04 0.95 0.96 3h3xR1 HIS 538 H -0.10 0.70 -0.03 -0.55 8.41 8.43 3h3xR1 HIS 538 HA 0.06 -0.03 0.44 -0.75 4.63 4.36 3h3xR1 HIS 538 HB2 -0.09 0.17 0.08 -0.04 3.26 3.38 3h3xR1 HIS 538 HB3 -0.35 -0.09 -0.03 -0.04 3.20 2.69 3h3xR1 HIS 538 HD2 0.05 -0.10 -0.01 -0.04 6.97 6.86 3h3xR1 HIS 538 HE1 -0.03 -0.13 -0.04 -0.04 7.75 7.50 3h3xR1 ALA 539 H 0.13 0.43 -0.34 -0.55 8.40 8.07 3h3xR1 ALA 539 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 3h3xR1 ALA 539 HB3 0.17 0.04 0.15 -0.04 1.41 1.73 3h3xR1 PHE 540 H 0.30 0.46 -0.37 -0.55 8.34 8.18 3h3xR1 PHE 540 HA 0.06 0.03 0.53 -0.75 4.62 4.49 3h3xR1 PHE 540 HB2 0.08 0.24 0.11 -0.04 3.15 3.54 3h3xR1 PHE 540 HB3 0.07 -0.15 0.04 -0.04 3.06 2.98 3h3xR1 PHE 540 HD2 0.09 0.13 0.06 -0.04 7.28 7.52 3h3xR1 PHE 540 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.34 3h3xR1 PHE 540 HZ 0.08 0.04 -0.21 -0.04 7.32 7.19 3h3xR1 ASP 541 H 0.11 0.58 -0.48 -0.55 8.40 8.07 3h3xR1 ASP 541 HA 0.10 0.08 0.33 -0.75 4.63 4.39 3h3xR1 ASP 541 HB2 -0.58 0.09 -0.09 -0.04 2.71 2.08 3h3xR1 ASP 541 HB3 -0.10 0.09 -0.02 -0.04 2.70 2.63 3h3xR1 PRO 542 HA 0.14 0.00 0.22 -0.51 4.44 4.29 3h3xR1 PRO 542 HB2 0.14 -0.04 -0.09 -0.04 2.28 2.25 3h3xR1 PRO 542 HB3 0.12 -0.02 -0.06 -0.04 2.02 2.02 3h3xR1 PRO 542 HG2 0.15 0.01 -0.15 -0.04 2.03 1.99 3h3xR1 PRO 542 HG3 0.17 0.11 -0.07 -0.04 2.03 2.19 3h3xR1 PRO 542 HD2 0.26 0.10 0.11 -0.04 3.68 4.10 3h3xR1 PRO 542 HD3 0.23 0.18 0.14 -0.04 3.65 4.16 3h3xR1 CYS 543 H 0.13 0.19 0.10 -0.55 8.50 8.37 3h3xR1 CYS 543 HA 0.11 0.20 0.86 -0.75 4.58 4.99 3h3xR1 CYS 543 HB2 0.12 0.21 0.00 -0.04 2.97 3.26 3h3xR1 CYS 543 HB3 0.15 -0.05 0.20 -0.04 2.97 3.22 3h3xR1 ILE 544 H 0.10 0.78 0.12 -0.55 8.25 8.69 3h3xR1 ILE 544 HA 0.14 0.14 0.41 -0.75 4.18 4.12 3h3xR1 ILE 544 HB 0.11 -0.24 0.13 -0.04 1.89 1.85 3h3xR1 ILE 544 HG12 0.10 0.32 -0.15 -0.04 1.49 1.71 3h3xR1 ILE 544 HG13 0.13 0.01 -0.49 -0.04 1.21 0.82 3h3xR1 ILE 544 HG23 0.20 0.11 0.07 -0.04 0.93 1.27 3h3xR1 ILE 544 HD13 0.13 0.00 -0.23 -0.04 0.88 0.73 3h3xR1 ALA 545 H 0.10 0.07 -0.09 -0.55 8.40 7.93 3h3xR1 ALA 545 HA 0.08 0.08 0.55 -0.75 4.34 4.30 3h3xR1 ALA 545 HB3 0.08 0.03 0.11 -0.04 1.41 1.58 3h3xR1 CYS 546 H 0.15 -0.05 -0.35 -0.55 8.50 7.70 3h3xR1 CYS 546 HA 0.20 0.11 0.37 -0.75 4.58 4.50 3h3xR1 CYS 546 HB2 0.19 0.03 0.07 -0.04 2.97 3.22 3h3xR1 CYS 546 HB3 0.24 -0.05 -0.12 -0.04 2.97 3.00 3h3xR1 GLY 547 H 0.18 0.41 -0.13 -0.55 8.43 8.34 3h3xR1 GLY 547 HA2 0.23 -0.12 0.18 -0.51 4.01 3.78 3h3xR1 GLY 547 HA3 0.16 0.08 0.15 -0.51 4.01 3.89 3h3xR1 VAL 548 H 0.13 0.41 -0.19 -0.55 8.24 8.04 3h3xR1 VAL 548 HA -0.01 0.18 0.75 -0.75 4.13 4.30 3h3xR1 VAL 548 HB 0.08 -0.00 0.16 -0.04 2.12 2.32 3h3xR1 VAL 548 HG13 0.23 0.03 0.03 -0.04 0.97 1.22 3h3xR1 VAL 548 HG23 0.29 0.00 -0.09 -0.04 0.95 1.11 3h3xR1 HIS 549 H 0.08 0.41 -0.08 -0.55 8.41 8.27 3h3xR1 HIS 549 HA -0.07 0.16 0.29 -0.75 4.63 4.26 3h3xR1 HIS 549 HB2 -0.07 -0.17 0.13 -0.04 3.26 3.11 3h3xR1 HIS 549 HB3 -0.07 0.11 0.08 -0.04 3.20 3.28 3h3xR1 HIS 549 HD2 0.03 -0.22 0.11 -0.04 6.97 6.85 3h3xR1 HIS 549 HE1 0.07 -0.04 -0.03 -0.04 7.75 7.71