============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 13 1.000 6.103 -34.364 26.565 -99.200 -91.000 TYR 23 0.840 -5.880 -41.000 30.705 -99.200 -91.000 PHE 25 1.000 4.436 -39.796 32.509 -99.200 -91.000 PHE 28 1.000 2.673 -45.399 33.181 -99.200 -91.000 HIS 29 0.900 3.421 -40.493 39.576 -99.200 -91.000 PHE 35 1.000 -0.685 -53.610 42.012 -99.200 -91.000 PHE 37 1.000 5.737 -51.720 43.685 -99.200 -91.000 TYR 40 0.840 13.644 -45.377 41.595 -99.200 -91.000 TYR 51 0.840 24.041 -45.657 32.148 -99.200 -91.000 PHE 64 1.000 21.388 -38.247 23.123 -99.200 -91.000 PHE 66 1.000 27.308 -34.325 28.750 -99.200 -91.000 HIS 69 0.900 33.429 -37.284 36.381 -99.200 -91.000 TRP 98 1.040 12.976 -48.187 46.781 -99.200 -91.000 TRP6 98 1.020 15.088 -47.139 46.746 -99.200 -91.000 TYR 99 0.840 5.961 -44.815 41.829 -99.200 -91.000 TRP 105 1.040 17.101 -37.892 27.542 -99.200 -91.000 TRP6 105 1.020 16.555 -36.355 25.842 -99.200 -91.000 TYR 107 0.840 23.368 -39.728 18.310 -99.200 -91.000 HIS 118 0.900 12.083 -44.626 26.676 -99.200 -91.000 TYR 119 0.840 9.153 -38.087 30.240 -99.200 -91.000 TRP 121 1.040 5.106 -47.390 36.572 -99.200 -91.000 TRP6 121 1.020 3.254 -48.814 36.442 -99.200 -91.000 PHE 173 1.000 21.960 -70.868 23.322 -99.200 -91.000 HIS 219 0.900 14.758 -77.724 36.672 -99.200 -91.000 PHE 228 1.000 3.706 -65.231 36.812 -99.200 -91.000 TYR 235 0.840 -3.920 -58.788 42.315 -99.200 -91.000 PHE 237 1.000 -4.964 -58.212 36.646 -99.200 -91.000 TRP 240 1.040 -6.244 -59.471 32.184 -99.200 -91.000 TRP6 240 1.020 -5.781 -57.219 31.629 -99.200 -91.000 PHE 243 1.000 6.065 -71.325 28.787 -99.200 -91.000 TYR 253 0.840 19.349 -56.495 32.434 -99.200 -91.000 TYR 254 0.840 15.212 -59.569 32.164 -99.200 -91.000 PHE 259 1.000 7.371 -59.191 34.109 -99.200 -91.000 PHE 262 1.000 0.656 -61.120 24.175 -99.200 -91.000 PHE 268 1.000 -0.165 -50.788 17.916 -99.200 -91.000 TYR 277 0.840 16.395 -56.684 37.118 -99.200 -91.000 TYR 284 0.840 25.348 -51.834 37.617 -99.200 -91.000 PHE 295 1.000 6.299 -53.287 35.576 -99.200 -91.000 PHE 297 1.000 2.817 -50.231 30.990 -99.200 -91.000 HIS 316 0.900 -11.755 -30.469 26.323 -99.200 -91.000 HIS 317 0.900 -6.850 -24.542 32.185 -99.200 -91.000 PHE 326 1.000 -21.169 -3.035 34.881 -99.200 -91.000 HIS 333 0.900 -14.475 -3.014 45.617 -99.200 -91.000 PHE 352 1.000 -4.860 -12.389 34.426 -99.200 -91.000 PHE 361 1.000 -21.063 -13.522 31.283 -99.200 -91.000 TYR 363 0.840 -10.057 -15.685 29.627 -99.200 -91.000 TRP 380 1.040 -18.423 -4.330 46.815 -99.200 -91.000 TRP6 380 1.020 -17.184 -6.334 47.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hriD1 MET 47 HA 0.00 -0.11 0.20 -0.75 4.52 3.85 3hriD1 MET 47 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 3hriD1 MET 47 HB3 0.00 0.01 0.00 -0.04 2.03 2.00 3hriD1 MET 47 HG2 0.00 0.09 -0.04 -0.04 2.63 2.64 3hriD1 MET 47 HG3 0.00 -0.05 0.03 -0.04 2.56 2.50 3hriD1 MET 47 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 3hriD1 VAL 48 H 0.00 0.02 0.04 -0.55 8.24 7.75 3hriD1 VAL 48 HA 0.00 0.06 0.38 -0.75 4.13 3.82 3hriD1 VAL 48 HB 0.00 0.09 0.01 -0.04 2.12 2.18 3hriD1 VAL 48 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 3hriD1 VAL 48 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.79 3hriD1 GLU 49 H 0.01 0.09 0.12 -0.55 8.60 8.27 3hriD1 GLU 49 HA 0.01 0.03 0.60 -0.75 4.29 4.18 3hriD1 THR 50 H 0.01 0.14 0.20 -0.55 8.28 8.07 3hriD1 THR 50 HA 0.01 0.09 0.43 -0.75 4.39 4.17 3hriD1 THR 50 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 3hriD1 THR 50 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 3hriD1 GLU 51 H 0.01 -0.05 -0.12 -0.55 8.60 7.89 3hriD1 GLU 51 HA 0.00 0.12 0.63 -0.75 4.29 4.29 3hriD1 GLU 51 HB2 0.01 -0.08 0.04 -0.04 2.09 2.03 3hriD1 GLU 51 HB3 0.01 0.14 0.06 -0.04 1.99 2.15 3hriD1 GLU 51 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 3hriD1 GLU 51 HG3 0.00 -0.08 -0.02 -0.04 2.34 2.21 3hriD1 PRO 52 HA 0.04 0.13 0.59 -0.51 4.44 4.69 3hriD1 PRO 52 HB2 0.06 0.12 -0.16 -0.04 2.28 2.25 3hriD1 PRO 52 HB3 0.04 -0.02 -0.06 -0.04 2.02 1.94 3hriD1 PRO 52 HG2 0.01 0.20 -0.00 -0.04 2.03 2.20 3hriD1 PRO 52 HG3 -0.01 -0.15 0.02 -0.04 2.03 1.85 3hriD1 PRO 52 HD2 0.00 0.04 0.19 -0.04 3.68 3.88 3hriD1 PRO 52 HD3 -0.00 0.14 0.15 -0.04 3.65 3.89 3hriD1 VAL 53 H 0.07 0.10 0.05 -0.55 8.24 7.90 3hriD1 VAL 53 HA 0.07 -0.01 0.49 -0.75 4.13 3.92 3hriD1 VAL 53 HB 0.13 -0.04 0.09 -0.04 2.12 2.26 3hriD1 VAL 53 HG13 0.18 0.02 -0.19 -0.04 0.97 0.95 3hriD1 VAL 53 HG23 0.05 0.00 0.04 -0.04 0.95 1.00 3hriD1 GLN 54 H 0.08 0.06 0.18 -0.55 8.47 8.24 3hriD1 GLN 54 HA 0.05 0.01 0.36 -0.75 4.36 4.04 3hriD1 GLN 54 HB2 0.07 -0.00 0.17 -0.04 2.15 2.34 3hriD1 GLN 54 HB3 0.10 0.02 0.05 -0.04 2.02 2.15 3hriD1 GLN 54 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 3hriD1 GLN 54 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 3hriD1 GLN 54 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 3hriD1 GLN 54 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 3hriD1 GLY 55 H 0.04 0.10 0.12 -0.55 8.43 8.15 3hriD1 GLY 55 HA2 0.03 -0.04 0.32 -0.51 4.01 3.82 3hriD1 GLY 55 HA3 0.08 0.08 0.38 -0.51 4.01 4.04 3hriD1 CYS 56 H 0.07 0.52 -0.24 -0.55 8.50 8.31 3hriD1 CYS 56 HA -0.03 0.14 0.81 -0.75 4.58 4.75 3hriD1 CYS 56 HB2 0.15 -0.02 -0.05 -0.04 2.97 3.00 3hriD1 CYS 56 HB3 0.13 -0.07 0.02 -0.04 2.97 3.01 3hriD1 ARG 57 H -0.02 0.16 0.13 -0.55 8.46 8.18 3hriD1 ARG 57 HA -0.13 0.13 0.73 -0.75 4.34 4.32 3hriD1 ARG 57 HB2 -0.37 -0.05 0.05 -0.04 1.90 1.49 3hriD1 ARG 57 HB3 -0.56 0.12 -0.05 -0.04 1.80 1.28 3hriD1 ARG 57 HG2 -0.12 0.01 -0.09 -0.04 1.67 1.44 3hriD1 ARG 57 HG3 -0.07 0.05 -0.09 -0.04 1.67 1.52 3hriD1 ARG 57 HD2 -0.15 -0.00 -0.02 -0.04 3.22 3.01 3hriD1 ARG 57 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 3hriD1 ASP 58 H -0.14 0.14 0.18 -0.55 8.40 8.02 3hriD1 ASP 58 HA -0.01 0.11 0.74 -0.75 4.63 4.72 3hriD1 ASP 58 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.72 3hriD1 ASP 58 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.61 3hriD1 PHE 59 H 0.16 0.17 0.01 -0.55 8.34 8.12 3hriD1 PHE 59 HA -0.01 0.17 0.78 -0.75 4.62 4.80 3hriD1 PHE 59 HB2 -0.00 0.01 0.14 -0.04 3.15 3.25 3hriD1 PHE 59 HB3 -0.04 -0.05 0.05 -0.04 3.06 2.98 3hriD1 PHE 59 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.09 3hriD1 PHE 59 HE2 0.08 -0.00 -0.05 -0.04 7.38 7.36 3hriD1 PHE 59 HZ 0.19 -0.05 -0.06 -0.04 7.32 7.36 3hriD1 PRO 60 HA 0.03 0.21 0.68 -0.51 4.44 4.85 3hriD1 PRO 60 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3hriD1 PRO 60 HB3 0.01 0.10 0.11 -0.04 2.02 2.19 3hriD1 PRO 60 HG2 -0.01 -0.12 0.04 -0.04 2.03 1.90 3hriD1 PRO 60 HG3 -0.02 0.12 0.02 -0.04 2.03 2.11 3hriD1 PRO 60 HD2 -0.06 0.25 -0.09 -0.04 3.68 3.73 3hriD1 PRO 60 HD3 -0.03 0.09 -0.25 -0.04 3.65 3.42 3hriD1 PRO 61 HA -0.00 0.07 0.21 -0.51 4.44 4.20 3hriD1 PRO 61 HB2 -0.02 0.02 0.05 -0.04 2.28 2.29 3hriD1 PRO 61 HB3 -0.05 0.08 0.07 -0.04 2.02 2.07 3hriD1 PRO 61 HG2 -0.04 0.08 0.10 -0.04 2.03 2.13 3hriD1 PRO 61 HG3 -0.03 0.08 0.11 -0.04 2.03 2.14 3hriD1 PRO 61 HD2 -0.00 0.11 0.20 -0.04 3.68 3.94 3hriD1 PRO 61 HD3 0.00 0.17 0.26 -0.04 3.65 4.04 3hriD1 GLU 62 H -0.00 0.09 -0.27 -0.55 8.60 7.87 3hriD1 GLU 62 HA -0.02 0.12 0.50 -0.75 4.29 4.14 3hriD1 GLU 62 HB2 -0.02 0.05 -0.01 -0.04 2.09 2.07 3hriD1 GLU 62 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 3hriD1 GLU 62 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3hriD1 GLU 62 HG3 -0.01 -0.15 -0.00 -0.04 2.34 2.14 3hriD1 THR 63 H 0.01 0.18 -0.09 -0.55 8.28 7.83 3hriD1 THR 63 HA 0.00 0.06 0.36 -0.75 4.39 4.06 3hriD1 THR 63 HB 0.04 0.02 0.10 -0.04 4.32 4.44 3hriD1 THR 63 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 3hriD1 MET 64 H 0.06 0.63 -0.25 -0.55 8.47 8.37 3hriD1 MET 64 HA 0.02 0.01 0.35 -0.75 4.52 4.14 3hriD1 MET 64 HB2 0.06 0.16 -0.14 -0.04 2.15 2.20 3hriD1 MET 64 HB3 -0.00 0.03 -0.12 -0.04 2.03 1.90 3hriD1 MET 64 HG2 -0.04 0.03 -0.04 -0.04 2.63 2.53 3hriD1 MET 64 HG3 -0.09 -0.03 -0.09 -0.04 2.56 2.31 3hriD1 MET 64 HE3 -0.14 0.01 -0.01 -0.04 2.10 1.92 3hriD1 ARG 65 H -0.01 0.40 -0.56 -0.55 8.46 7.73 3hriD1 ARG 65 HA -0.03 0.03 0.33 -0.75 4.34 3.92 3hriD1 ARG 65 HB2 -0.03 0.35 0.16 -0.04 1.90 2.34 3hriD1 ARG 65 HB3 -0.06 -0.00 -0.01 -0.04 1.80 1.69 3hriD1 ARG 65 HG2 -0.03 -0.05 -0.14 -0.04 1.67 1.42 3hriD1 ARG 65 HG3 -0.00 -0.04 -0.02 -0.04 1.67 1.57 3hriD1 ARG 65 HD2 0.05 -0.03 -0.28 -0.04 3.22 2.92 3hriD1 ARG 65 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3hriD1 LEU 66 H -0.04 0.32 -0.07 -0.55 8.37 8.03 3hriD1 LEU 66 HA -0.04 0.06 0.48 -0.75 4.35 4.10 3hriD1 LEU 66 HB2 -0.07 0.05 0.13 -0.04 1.64 1.71 3hriD1 LEU 66 HB3 -0.02 0.13 0.13 -0.04 1.64 1.84 3hriD1 LEU 66 HG 0.01 -0.03 -0.17 -0.04 1.64 1.41 3hriD1 LEU 66 HD13 -0.03 -0.00 0.09 -0.04 0.93 0.95 3hriD1 LEU 66 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 3hriD1 ARG 67 H -0.08 0.41 -0.22 -0.55 8.46 8.02 3hriD1 ARG 67 HA -0.31 0.02 0.62 -0.75 4.34 3.92 3hriD1 ARG 67 HB2 -0.25 -0.01 0.09 -0.04 1.90 1.69 3hriD1 ARG 67 HB3 -0.33 0.13 0.16 -0.04 1.80 1.73 3hriD1 ARG 67 HG2 -0.99 0.04 -0.25 -0.04 1.67 0.43 3hriD1 ARG 67 HG3 -1.81 -0.09 -0.01 -0.04 1.67 -0.28 3hriD1 ARG 67 HD2 -1.08 -0.04 -0.02 -0.04 3.22 2.04 3hriD1 ARG 67 HD3 -1.24 0.02 -0.02 -0.04 3.22 1.94 3hriD1 LYS 68 H -0.19 0.67 -0.07 -0.55 8.42 8.29 3hriD1 LYS 68 HA -0.19 -0.03 0.38 -0.75 4.32 3.73 3hriD1 LYS 68 HB2 -0.11 0.09 0.14 -0.04 1.87 1.94 3hriD1 LYS 68 HB3 -0.05 0.13 0.11 -0.04 1.79 1.94 3hriD1 LYS 68 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 3hriD1 LYS 68 HG3 -0.03 -0.07 0.08 -0.04 1.46 1.40 3hriD1 LYS 68 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 3hriD1 LYS 68 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 3hriD1 LYS 68 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 3hriD1 LYS 68 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 3hriD1 TYR 69 H 0.02 0.32 -0.42 -0.55 8.29 7.66 3hriD1 TYR 69 HA -0.09 0.05 0.44 -0.75 4.56 4.20 3hriD1 TYR 69 HB2 -0.08 0.02 0.08 -0.04 3.06 3.03 3hriD1 TYR 69 HB3 -0.11 0.11 0.21 -0.04 2.98 3.15 3hriD1 TYR 69 HD2 -0.08 0.00 -0.01 -0.04 7.15 7.02 3hriD1 TYR 69 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.76 3hriD1 LEU 70 H -0.05 0.44 -0.08 -0.55 8.37 8.14 3hriD1 LEU 70 HA -0.49 0.06 0.41 -0.75 4.35 3.58 3hriD1 LEU 70 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 3hriD1 LEU 70 HB3 -0.07 0.07 0.23 -0.04 1.64 1.83 3hriD1 LEU 70 HG -0.42 -0.03 -0.15 -0.04 1.64 0.99 3hriD1 LEU 70 HD13 -0.30 -0.01 0.02 -0.04 0.93 0.61 3hriD1 LEU 70 HD23 0.25 -0.02 0.06 -0.04 0.89 1.14 3hriD1 PHE 71 H -0.07 0.68 -0.06 -0.55 8.34 8.34 3hriD1 PHE 71 HA -0.45 -0.03 0.43 -0.75 4.62 3.81 3hriD1 PHE 71 HB2 -0.14 0.12 0.11 -0.04 3.15 3.20 3hriD1 PHE 71 HB3 -0.15 -0.05 0.03 -0.04 3.06 2.85 3hriD1 PHE 71 HD2 -0.17 -0.07 -0.07 -0.04 7.28 6.93 3hriD1 PHE 71 HE2 -0.24 -0.02 -0.01 -0.04 7.38 7.07 3hriD1 PHE 71 HZ -0.38 -0.08 -0.01 -0.04 7.32 6.81 3hriD1 ASP 72 H -0.11 0.58 -0.32 -0.55 8.40 8.00 3hriD1 ASP 72 HA 0.03 -0.05 0.46 -0.75 4.63 4.31 3hriD1 ASP 72 HB2 -0.14 0.19 0.20 -0.04 2.71 2.91 3hriD1 ASP 72 HB3 -0.09 -0.06 0.05 -0.04 2.70 2.55 3hriD1 VAL 73 H -0.47 0.41 -0.40 -0.55 8.24 7.23 3hriD1 VAL 73 HA -0.30 0.06 0.68 -0.75 4.13 3.81 3hriD1 VAL 73 HB -0.69 0.20 0.17 -0.04 2.12 1.75 3hriD1 VAL 73 HG13 -0.32 -0.00 -0.01 -0.04 0.97 0.59 3hriD1 VAL 73 HG23 -0.47 0.05 -0.01 -0.04 0.95 0.47 3hriD1 PHE 74 H -0.74 0.33 -0.04 -0.55 8.34 7.34 3hriD1 PHE 74 HA -1.95 0.04 0.49 -0.75 4.62 2.44 3hriD1 PHE 74 HB2 -0.94 0.07 0.22 -0.04 3.15 2.46 3hriD1 PHE 74 HB3 -1.93 -0.03 0.02 -0.04 3.06 1.08 3hriD1 PHE 74 HD2 -1.23 -0.02 -0.06 -0.04 7.28 5.92 3hriD1 PHE 74 HE2 -0.44 -0.05 -0.10 -0.04 7.38 6.75 3hriD1 PHE 74 HZ 0.11 0.02 -0.07 -0.04 7.32 7.34 3hriD1 HIS 75 H -0.35 0.71 0.05 -0.55 8.41 8.28 3hriD1 HIS 75 HA -0.19 0.03 0.33 -0.75 4.63 4.05 3hriD1 HIS 75 HB2 -0.07 0.07 0.10 -0.04 3.26 3.31 3hriD1 HIS 75 HB3 0.02 -0.00 -0.05 -0.04 3.20 3.12 3hriD1 HIS 75 HD2 0.02 0.01 -0.19 -0.04 6.97 6.75 3hriD1 HIS 75 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 3hriD1 SER 76 H -0.12 0.43 -0.32 -0.55 8.46 7.92 3hriD1 SER 76 HA -0.00 0.02 0.26 -0.75 4.49 4.01 3hriD1 SER 76 HB2 -0.06 0.13 0.19 -0.04 3.95 4.18 3hriD1 SER 76 HB3 -0.11 0.03 0.19 -0.04 3.93 4.00 3hriD1 THR 77 H -0.21 0.54 -0.23 -0.55 8.28 7.83 3hriD1 THR 77 HA 0.06 0.02 0.48 -0.75 4.39 4.19 3hriD1 THR 77 HB -0.30 0.15 0.14 -0.04 4.32 4.27 3hriD1 THR 77 HG23 -0.12 -0.03 -0.14 -0.04 1.22 0.89 3hriD1 ALA 78 H -0.23 0.52 -0.28 -0.55 8.40 7.87 3hriD1 ALA 78 HA -0.12 -0.03 0.31 -0.75 4.34 3.74 3hriD1 ALA 78 HB3 -0.68 0.02 0.03 -0.04 1.41 0.73 3hriD1 ARG 79 H 0.01 0.32 -0.55 -0.55 8.46 7.69 3hriD1 ARG 79 HA 0.15 0.15 0.63 -0.75 4.34 4.52 3hriD1 ARG 79 HB2 0.07 0.08 0.06 -0.04 1.90 2.06 3hriD1 ARG 79 HB3 0.06 0.10 0.08 -0.04 1.80 2.00 3hriD1 ARG 79 HG2 0.09 -0.02 -0.00 -0.04 1.67 1.70 3hriD1 ARG 79 HG3 0.09 -0.02 0.02 -0.04 1.67 1.72 3hriD1 ARG 79 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.16 3hriD1 ARG 79 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 3hriD1 LYS 80 H 0.15 0.44 0.01 -0.55 8.42 8.46 3hriD1 LYS 80 HA 0.12 0.04 0.55 -0.75 4.32 4.27 3hriD1 PHE 81 H 0.49 0.48 -0.18 -0.55 8.34 8.58 3hriD1 PHE 81 HA 0.17 0.06 0.38 -0.75 4.62 4.48 3hriD1 PHE 81 HB2 0.10 0.08 0.01 -0.04 3.15 3.30 3hriD1 PHE 81 HB3 0.36 -0.07 -0.01 -0.04 3.06 3.30 3hriD1 PHE 81 HD2 0.09 0.01 -0.03 -0.04 7.28 7.31 3hriD1 PHE 81 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.25 3hriD1 PHE 81 HZ 0.12 0.04 -0.32 -0.04 7.32 7.11 3hriD1 GLY 82 H 0.29 0.16 -0.91 -0.55 8.43 7.42 3hriD1 GLY 82 HA2 0.18 0.07 0.23 -0.51 4.01 3.99 3hriD1 GLY 82 HA3 0.16 -0.00 0.42 -0.51 4.01 4.08 3hriD1 PHE 83 H 0.49 0.98 0.19 -0.55 8.34 9.46 3hriD1 PHE 83 HA 0.24 0.18 0.87 -0.75 4.62 5.15 3hriD1 PHE 83 HB2 0.09 0.05 0.10 -0.04 3.15 3.35 3hriD1 PHE 83 HB3 0.41 -0.06 -0.14 -0.04 3.06 3.23 3hriD1 PHE 83 HD2 0.24 -0.03 -0.56 -0.04 7.28 6.90 3hriD1 PHE 83 HE2 0.17 -0.02 -0.27 -0.04 7.38 7.21 3hriD1 PHE 83 HZ 0.11 -0.10 -0.20 -0.04 7.32 7.09 3hriD1 GLU 84 H 0.31 0.57 0.38 -0.55 8.60 9.31 3hriD1 GLU 84 HA 0.21 0.10 0.76 -0.75 4.29 4.61 3hriD1 GLU 84 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 3hriD1 GLU 84 HB3 -0.10 0.04 0.02 -0.04 1.99 1.90 3hriD1 GLU 84 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 3hriD1 GLU 84 HG3 0.11 0.06 -0.01 -0.04 2.34 2.46 3hriD1 GLU 85 H -0.00 0.12 0.17 -0.55 8.60 8.33 3hriD1 GLU 85 HA -0.79 0.32 0.81 -0.75 4.29 3.87 3hriD1 GLU 85 HB2 -0.30 -0.01 0.07 -0.04 2.09 1.81 3hriD1 GLU 85 HB3 -0.22 -0.04 0.05 -0.04 1.99 1.74 3hriD1 GLU 85 HG2 -0.42 0.11 0.04 -0.04 2.34 2.03 3hriD1 GLU 85 HG3 -1.03 -0.02 -0.03 -0.04 2.34 1.22 3hriD1 TYR 86 H -0.44 0.65 0.43 -0.55 8.29 8.37 3hriD1 TYR 86 HA -0.30 0.16 0.74 -0.75 4.56 4.40 3hriD1 TYR 86 HB2 -0.35 0.01 0.07 -0.04 3.06 2.75 3hriD1 TYR 86 HB3 -0.75 0.03 -0.10 -0.04 2.98 2.13 3hriD1 TYR 86 HD2 -0.01 0.06 -0.23 -0.04 7.15 6.93 3hriD1 TYR 86 HE2 0.16 -0.01 -0.43 -0.04 6.85 6.52 3hriD1 ASP 87 H 0.01 0.31 0.19 -0.55 8.40 8.37 3hriD1 ASP 87 HA -0.13 0.06 0.42 -0.75 4.63 4.22 3hriD1 ASP 87 HB2 -0.11 0.04 -0.17 -0.04 2.71 2.43 3hriD1 ASP 87 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.58 3hriD1 SER 88 H 0.05 0.30 0.18 -0.55 8.46 8.44 3hriD1 SER 88 HA 0.06 0.13 0.53 -0.75 4.49 4.46 3hriD1 SER 88 HB2 0.08 0.06 0.13 -0.04 3.95 4.18 3hriD1 SER 88 HB3 0.11 0.08 0.06 -0.04 3.93 4.14 3hriD1 PRO 89 HA 0.05 0.04 0.38 -0.51 4.44 4.40 3hriD1 PRO 89 HB2 0.05 0.29 0.05 -0.04 2.28 2.63 3hriD1 PRO 89 HB3 0.04 -0.05 0.19 -0.04 2.02 2.17 3hriD1 PRO 89 HG2 0.04 0.08 0.12 -0.04 2.03 2.22 3hriD1 PRO 89 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 3hriD1 PRO 89 HD2 0.05 0.11 0.19 -0.04 3.68 3.99 3hriD1 PRO 89 HD3 0.05 0.13 0.21 -0.04 3.65 4.00 3hriD1 VAL 90 H 0.05 0.12 0.21 -0.55 8.24 8.07 3hriD1 VAL 90 HA 0.10 0.18 0.80 -0.75 4.13 4.45 3hriD1 VAL 90 HB 0.05 0.00 0.12 -0.04 2.12 2.25 3hriD1 VAL 90 HG13 0.11 0.02 0.09 -0.04 0.97 1.16 3hriD1 VAL 90 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 3hriD1 LEU 91 H 0.05 0.02 -0.03 -0.55 8.37 7.86 3hriD1 LEU 91 HA 0.02 0.34 0.81 -0.75 4.35 4.77 3hriD1 LEU 91 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 3hriD1 LEU 91 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 3hriD1 LEU 91 HG -0.02 0.03 -0.18 -0.04 1.64 1.43 3hriD1 LEU 91 HD13 0.06 0.03 -0.23 -0.04 0.93 0.75 3hriD1 LEU 91 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.87 3hriD1 GLU 92 H 0.08 0.60 0.24 -0.55 8.60 8.98 3hriD1 GLU 92 HA 0.05 0.17 0.81 -0.75 4.29 4.57 3hriD1 GLU 92 HB2 0.30 0.02 -0.04 -0.04 2.09 2.33 3hriD1 GLU 92 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 3hriD1 GLU 92 HG2 0.10 0.06 -0.45 -0.04 2.34 2.00 3hriD1 GLU 92 HG3 0.14 -0.01 -0.13 -0.04 2.34 2.30 3hriD1 SER 93 H 0.01 0.15 0.12 -0.55 8.46 8.19 3hriD1 SER 93 HA -0.04 0.23 0.71 -0.75 4.49 4.64 3hriD1 SER 93 HB2 -0.02 0.11 0.13 -0.04 3.95 4.13 3hriD1 SER 93 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.97 3hriD1 GLU 94 H -0.07 0.49 0.13 -0.55 8.60 8.61 3hriD1 GLU 94 HA 0.12 0.08 0.28 -0.75 4.29 4.01 3hriD1 GLU 94 HB2 -0.06 0.05 -0.14 -0.04 2.09 1.91 3hriD1 GLU 94 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 3hriD1 GLU 94 HG2 0.03 -0.09 -0.15 -0.04 2.34 2.09 3hriD1 GLU 94 HG3 0.01 0.05 -0.09 -0.04 2.34 2.28 3hriD1 GLU 95 H -0.05 0.15 -0.15 -0.55 8.60 8.00 3hriD1 GLU 95 HA -0.02 0.02 0.25 -0.75 4.29 3.79 3hriD1 LEU 96 H -0.09 0.30 -0.59 -0.55 8.37 7.45 3hriD1 LEU 96 HA -0.01 0.07 0.24 -0.75 4.35 3.89 3hriD1 LEU 96 HB2 -0.23 0.00 0.07 -0.04 1.64 1.44 3hriD1 LEU 96 HB3 -0.91 0.02 -0.04 -0.04 1.64 0.67 3hriD1 LEU 96 HG -0.33 -0.02 -0.07 -0.04 1.64 1.18 3hriD1 LEU 96 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 3hriD1 LEU 96 HD23 -0.33 -0.01 -0.18 -0.04 0.89 0.33 3hriD1 TYR 97 H -0.01 0.51 -0.10 -0.55 8.29 8.13 3hriD1 TYR 97 HA 0.08 0.13 0.61 -0.75 4.56 4.63 3hriD1 TYR 97 HB2 0.02 0.05 0.00 -0.04 3.06 3.09 3hriD1 TYR 97 HB3 0.03 -0.02 -0.00 -0.04 2.98 2.94 3hriD1 TYR 97 HD2 0.03 0.03 -0.04 -0.04 7.15 7.13 3hriD1 TYR 97 HE2 0.03 0.05 -0.11 -0.04 6.85 6.78 3hriD1 ILE 98 H 0.10 0.36 -0.07 -0.55 8.25 8.09 3hriD1 ILE 98 HA 0.04 0.09 0.29 -0.75 4.18 3.84 3hriD1 ILE 98 HB 0.03 0.01 -0.08 -0.04 1.89 1.81 3hriD1 ILE 98 HG12 -0.00 -0.02 -0.20 -0.04 1.49 1.23 3hriD1 ILE 98 HG13 0.01 0.03 -0.47 -0.04 1.21 0.74 3hriD1 ILE 98 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.78 3hriD1 ILE 98 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 3hriD1 ARG 99 H -0.01 0.43 -0.40 -0.55 8.46 7.93 3hriD1 ARG 99 HA -0.07 0.05 0.47 -0.75 4.34 4.04 3hriD1 ARG 99 HB2 -0.06 0.07 0.02 -0.04 1.90 1.89 3hriD1 ARG 99 HB3 -0.19 0.08 -0.13 -0.04 1.80 1.53 3hriD1 ARG 99 HG2 -0.16 0.02 0.06 -0.04 1.67 1.55 3hriD1 ARG 99 HG3 -0.08 -0.08 -0.01 -0.04 1.67 1.46 3hriD1 ARG 99 HD2 -0.08 -0.06 -0.07 -0.04 3.22 2.97 3hriD1 ARG 99 HD3 -0.42 -0.00 -0.19 -0.04 3.22 2.58 3hriD1 LYS 100 H -0.02 0.19 -0.51 -0.55 8.42 7.54 3hriD1 LYS 100 HA -0.13 0.11 0.62 -0.75 4.32 4.17 3hriD1 ALA 101 H 0.02 0.38 0.11 -0.55 8.40 8.37 3hriD1 ALA 101 HA -0.02 0.20 0.61 -0.75 4.34 4.37 3hriD1 ALA 101 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 3hriD1 GLY 102 H -0.01 0.28 -0.00 -0.55 8.43 8.16 3hriD1 GLY 102 HA2 -0.01 0.16 0.37 -0.51 4.01 4.01 3hriD1 GLY 102 HA3 -0.01 0.15 0.83 -0.51 4.01 4.46 3hriD1 GLU 103 H -0.01 0.21 0.14 -0.55 8.60 8.39 3hriD1 GLU 103 HA -0.00 0.04 0.29 -0.75 4.29 3.86 3hriD1 GLU 103 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3hriD1 GLU 103 HB3 -0.01 0.02 0.02 -0.04 1.99 1.99 3hriD1 GLU 103 HG2 -0.01 0.00 0.03 -0.04 2.34 2.33 3hriD1 GLU 103 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 3hriD1 GLU 104 H -0.01 0.12 -0.39 -0.55 8.60 7.78 3hriD1 GLU 104 HA -0.01 0.05 0.27 -0.75 4.29 3.85 3hriD1 GLU 104 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.04 3hriD1 GLU 104 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3hriD1 GLU 104 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.26 3hriD1 GLU 104 HG3 -0.01 -0.05 -0.21 -0.04 2.34 2.03 3hriD1 ILE 105 H 0.00 0.41 -0.36 -0.55 8.25 7.75 3hriD1 ILE 105 HA -0.01 0.11 0.52 -0.75 4.18 4.05 3hriD1 ILE 105 HB -0.00 0.02 0.00 -0.04 1.89 1.87 3hriD1 ILE 105 HG12 0.03 0.19 -0.11 -0.04 1.49 1.56 3hriD1 ILE 105 HG13 0.04 -0.02 -0.41 -0.04 1.21 0.77 3hriD1 ILE 105 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.82 3hriD1 ILE 105 HD13 0.09 -0.08 -0.37 -0.04 0.88 0.48 3hriD1 THR 106 H 0.00 0.51 -0.22 -0.55 8.28 8.03 3hriD1 THR 106 HA -0.01 0.02 0.30 -0.75 4.39 3.94 3hriD1 THR 106 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 3hriD1 THR 106 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.16 3hriD1 GLU 107 H -0.00 0.24 -0.47 -0.55 8.60 7.81 3hriD1 GLU 107 HA -0.01 0.15 0.82 -0.75 4.29 4.50 3hriD1 GLU 107 HB2 0.00 0.12 0.06 -0.04 2.09 2.23 3hriD1 GLU 107 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 3hriD1 GLU 107 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 3hriD1 GLU 107 HG3 -0.00 -0.07 -0.15 -0.04 2.34 2.08 3hriD1 GLN 108 H -0.00 0.24 -0.18 -0.55 8.47 7.98 3hriD1 GLN 108 HA 0.04 0.27 0.89 -0.75 4.36 4.80 3hriD1 GLN 108 HB2 -0.00 -0.03 0.19 -0.04 2.15 2.27 3hriD1 GLN 108 HB3 0.00 -0.04 0.27 -0.04 2.02 2.22 3hriD1 GLN 108 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 3hriD1 GLN 108 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 3hriD1 GLN 108 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 3hriD1 GLN 108 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 3hriD1 MET 109 H -0.04 0.33 -0.40 -0.55 8.47 7.82 3hriD1 MET 109 HA 0.01 -0.13 0.46 -0.75 4.52 4.11 3hriD1 MET 109 HB2 0.05 0.05 0.17 -0.04 2.15 2.37 3hriD1 MET 109 HB3 -0.01 0.13 -0.04 -0.04 2.03 2.06 3hriD1 MET 109 HG2 -0.03 0.13 -0.18 -0.04 2.63 2.51 3hriD1 MET 109 HG3 -0.02 -0.03 -0.36 -0.04 2.56 2.11 3hriD1 MET 109 HE3 -0.08 0.03 -0.17 -0.04 2.10 1.83 3hriD1 PHE 110 H 0.32 0.27 0.13 -0.55 8.34 8.50 3hriD1 PHE 110 HA -0.08 0.17 0.82 -0.75 4.62 4.78 3hriD1 PHE 110 HB2 0.00 -0.10 0.26 -0.04 3.15 3.27 3hriD1 PHE 110 HB3 0.02 0.06 0.04 -0.04 3.06 3.14 3hriD1 PHE 110 HD2 0.06 0.06 -0.05 -0.04 7.28 7.31 3hriD1 PHE 110 HE2 0.32 -0.00 -0.25 -0.04 7.38 7.41 3hriD1 PHE 110 HZ 0.44 0.05 -0.14 -0.04 7.32 7.63 3hriD1 ASN 111 H -0.00 0.23 0.21 -0.55 8.53 8.43 3hriD1 ASN 111 HA -0.11 0.22 0.83 -0.75 4.76 4.94 3hriD1 ASN 111 HB2 -0.01 -0.01 0.06 -0.04 2.88 2.88 3hriD1 ASN 111 HB3 -0.04 -0.05 0.08 -0.04 2.79 2.73 3hriD1 ASN 111 HD21 -0.03 0.38 0.20 -0.04 7.03 7.54 3hriD1 ASN 111 HD22 -0.03 -0.11 0.04 -0.04 7.74 7.59 3hriD1 PHE 112 H -0.33 0.51 0.43 -0.55 8.34 8.39 3hriD1 PHE 112 HA -0.01 0.03 0.22 -0.75 4.62 4.10 3hriD1 PHE 112 HB2 -0.01 -0.06 0.21 -0.04 3.15 3.25 3hriD1 PHE 112 HB3 -0.01 0.17 0.34 -0.04 3.06 3.51 3hriD1 PHE 112 HD2 -0.00 0.10 -0.41 -0.04 7.28 6.93 3hriD1 PHE 112 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.11 3hriD1 PHE 112 HZ -0.06 -0.04 -0.16 -0.04 7.32 7.01 3hriD1 ILE 113 H 0.23 0.19 0.21 -0.55 8.25 8.33 3hriD1 ILE 113 HA 0.06 0.30 0.92 -0.75 4.18 4.70 3hriD1 ILE 113 HB 0.07 -0.02 0.06 -0.04 1.89 1.96 3hriD1 ILE 113 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 3hriD1 ILE 113 HG13 0.02 0.04 -0.22 -0.04 1.21 1.01 3hriD1 ILE 113 HG23 0.06 0.01 -0.02 -0.04 0.93 0.93 3hriD1 ILE 113 HD13 0.05 -0.07 -0.13 -0.04 0.88 0.69 3hriD1 THR 114 H 0.12 0.56 0.24 -0.55 8.28 8.64 3hriD1 THR 114 HA 0.09 0.18 0.76 -0.75 4.39 4.67 3hriD1 THR 114 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 3hriD1 THR 114 HG23 0.15 0.02 -0.24 -0.04 1.22 1.11 3hriD1 HIS 118 HA -0.01 -0.07 0.30 -0.75 4.63 4.10 3hriD1 HIS 118 HB2 0.00 0.04 0.22 -0.04 3.26 3.48 3hriD1 HIS 118 HB3 0.01 -0.06 -0.80 -0.04 3.20 2.31 3hriD1 HIS 118 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 3hriD1 HIS 118 HE1 -0.01 -0.01 -0.13 -0.04 7.75 7.55 3hriD1 ARG 119 H -0.24 0.06 0.17 -0.55 8.46 7.91 3hriD1 ARG 119 HA -0.06 0.32 0.75 -0.75 4.34 4.59 3hriD1 ARG 119 HB2 -0.11 -0.12 0.17 -0.04 1.90 1.79 3hriD1 ARG 119 HB3 -0.09 0.03 0.06 -0.04 1.80 1.76 3hriD1 ARG 119 HG2 -0.03 0.06 -0.06 -0.04 1.67 1.60 3hriD1 ARG 119 HG3 -0.05 -0.00 0.02 -0.04 1.67 1.60 3hriD1 ARG 119 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.10 3hriD1 ARG 119 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 3hriD1 VAL 120 H -0.25 0.71 0.45 -0.55 8.24 8.60 3hriD1 VAL 120 HA -0.12 -0.04 0.93 -0.75 4.13 4.15 3hriD1 VAL 120 HB -0.12 0.08 -0.04 -0.04 2.12 1.99 3hriD1 VAL 120 HG13 0.08 -0.01 -0.40 -0.04 0.97 0.60 3hriD1 VAL 120 HG23 -0.53 0.01 -0.21 -0.04 0.95 0.18 3hriD1 ALA 121 H -0.08 0.66 0.29 -0.55 8.40 8.72 3hriD1 ALA 121 HA -0.26 0.37 1.00 -0.75 4.34 4.69 3hriD1 ALA 121 HB3 -0.03 -0.03 -0.16 -0.04 1.41 1.15 3hriD1 LEU 122 H 0.05 0.37 0.27 -0.55 8.37 8.50 3hriD1 LEU 122 HA -0.02 0.35 0.94 -0.75 4.35 4.86 3hriD1 LEU 122 HB2 -0.02 -0.08 0.20 -0.04 1.64 1.70 3hriD1 LEU 122 HB3 -0.27 0.04 0.04 -0.04 1.64 1.41 3hriD1 LEU 122 HG -0.02 0.00 -0.01 -0.04 1.64 1.58 3hriD1 LEU 122 HD13 -0.98 -0.01 -0.02 -0.04 0.93 -0.12 3hriD1 LEU 122 HD23 -0.26 0.01 -0.11 -0.04 0.89 0.49 3hriD1 ARG 123 H 0.08 0.45 0.28 -0.55 8.46 8.72 3hriD1 ARG 123 HA -0.31 0.02 0.13 -0.75 4.34 3.43 3hriD1 ARG 123 HB2 0.17 0.05 0.03 -0.04 1.90 2.11 3hriD1 ARG 123 HB3 0.19 0.05 0.07 -0.04 1.80 2.07 3hriD1 ARG 123 HG2 0.15 -0.01 0.20 -0.04 1.67 1.97 3hriD1 ARG 123 HG3 0.10 -0.12 -0.28 -0.04 1.67 1.33 3hriD1 ARG 123 HD2 0.13 -0.09 -0.12 -0.04 3.22 3.09 3hriD1 ARG 123 HD3 0.13 0.15 0.07 -0.04 3.22 3.53 3hriD1 PRO 124 HA 0.09 0.17 0.74 -0.51 4.44 4.93 3hriD1 PRO 124 HB2 0.00 -0.06 0.01 -0.04 2.28 2.19 3hriD1 PRO 124 HB3 0.01 0.18 0.21 -0.04 2.02 2.38 3hriD1 PRO 124 HG2 -0.15 -0.05 0.04 -0.04 2.03 1.83 3hriD1 PRO 124 HG3 -0.22 0.05 0.06 -0.04 2.03 1.88 3hriD1 PRO 124 HD2 -0.94 0.02 0.21 -0.04 3.68 2.93 3hriD1 PRO 124 HD3 -0.60 0.18 0.13 -0.04 3.65 3.32 3hriD1 GLU 125 H 0.02 0.25 0.03 -0.55 8.60 8.35 3hriD1 GLU 125 HA 0.08 0.16 0.63 -0.75 4.29 4.41 3hriD1 GLU 125 HB2 0.09 -0.16 -0.02 -0.04 2.09 1.96 3hriD1 GLU 125 HB3 0.05 0.14 -0.11 -0.04 1.99 2.03 3hriD1 GLU 125 HG2 0.05 0.02 -0.13 -0.04 2.34 2.24 3hriD1 GLU 125 HG3 0.21 -0.02 -0.04 -0.04 2.34 2.45 3hriD1 MET 126 H 0.10 0.17 0.05 -0.55 8.47 8.24 3hriD1 MET 126 HA 0.14 0.18 0.46 -0.75 4.52 4.54 3hriD1 MET 126 HB2 0.07 0.08 -0.02 -0.04 2.15 2.25 3hriD1 MET 126 HB3 0.12 -0.01 -0.02 -0.04 2.03 2.08 3hriD1 MET 126 HG2 0.10 0.04 -0.07 -0.04 2.63 2.65 3hriD1 MET 126 HG3 0.27 -0.06 -0.15 -0.04 2.56 2.58 3hriD1 MET 126 HE3 0.00 0.00 -0.08 -0.04 2.10 1.98 3hriD1 THR 127 H 0.11 0.07 -0.15 -0.55 8.28 7.76 3hriD1 THR 127 HA 0.09 0.04 0.21 -0.75 4.39 3.97 3hriD1 THR 127 HB 0.08 0.09 0.00 -0.04 4.32 4.46 3hriD1 THR 127 HG23 -0.12 0.01 -0.09 -0.04 1.22 0.97 3hriD1 PRO 128 HA -0.36 0.07 0.30 -0.51 4.44 3.94 3hriD1 PRO 128 HB2 -0.16 0.04 -0.11 -0.04 2.28 2.02 3hriD1 PRO 128 HB3 -0.19 0.13 -0.03 -0.04 2.02 1.89 3hriD1 PRO 128 HG2 0.35 0.05 -0.06 -0.04 2.03 2.33 3hriD1 PRO 128 HG3 0.19 0.08 -0.02 -0.04 2.03 2.24 3hriD1 PRO 128 HD2 0.19 0.26 -0.43 -0.04 3.68 3.65 3hriD1 PRO 128 HD3 0.12 0.02 -0.05 -0.04 3.65 3.70 3hriD1 SER 129 H 0.03 0.30 -0.41 -0.55 8.46 7.83 3hriD1 SER 129 HA -0.07 0.05 0.52 -0.75 4.49 4.25 3hriD1 SER 129 HB2 0.13 0.11 0.01 -0.04 3.95 4.17 3hriD1 SER 129 HB3 0.10 -0.02 -0.03 -0.04 3.93 3.94 3hriD1 LEU 130 H 0.04 0.42 -0.09 -0.55 8.37 8.19 3hriD1 LEU 130 HA -0.06 0.06 0.54 -0.75 4.35 4.13 3hriD1 LEU 130 HB2 0.07 -0.02 0.04 -0.04 1.64 1.68 3hriD1 LEU 130 HB3 -0.02 0.11 0.16 -0.04 1.64 1.84 3hriD1 LEU 130 HG -0.18 -0.02 -0.23 -0.04 1.64 1.17 3hriD1 LEU 130 HD13 -0.25 0.00 -0.07 -0.04 0.93 0.58 3hriD1 LEU 130 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3hriD1 ALA 131 H -0.17 0.48 -0.07 -0.55 8.40 8.10 3hriD1 ALA 131 HA -0.17 -0.02 0.24 -0.75 4.34 3.63 3hriD1 ALA 131 HB3 -0.39 0.03 -0.02 -0.04 1.41 1.00 3hriD1 ARG 132 H -0.25 0.43 -0.28 -0.55 8.46 7.81 3hriD1 ARG 132 HA -0.13 0.06 0.50 -0.75 4.34 4.02 3hriD1 ARG 132 HB2 -0.19 0.07 0.14 -0.04 1.90 1.88 3hriD1 ARG 132 HB3 -0.08 0.07 0.13 -0.04 1.80 1.88 3hriD1 ARG 132 HG2 -0.04 0.00 -0.11 -0.04 1.67 1.48 3hriD1 ARG 132 HG3 -0.07 0.00 0.05 -0.04 1.67 1.61 3hriD1 ARG 132 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 3hriD1 ARG 132 HD3 -0.08 -0.05 0.01 -0.04 3.22 3.07 3hriD1 GLN 133 H -0.04 0.50 -0.19 -0.55 8.47 8.20 3hriD1 GLN 133 HA 0.04 0.01 0.35 -0.75 4.36 4.01 3hriD1 GLN 133 HB2 0.11 0.13 0.22 -0.04 2.15 2.58 3hriD1 GLN 133 HB3 0.30 -0.05 -0.04 -0.04 2.02 2.19 3hriD1 GLN 133 HG2 0.08 -0.06 0.04 -0.04 2.40 2.42 3hriD1 GLN 133 HG3 0.10 0.11 0.06 -0.04 2.39 2.61 3hriD1 GLN 133 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 3hriD1 GLN 133 HE22 0.18 -0.02 0.00 -0.04 7.69 7.82 3hriD1 LEU 134 H -0.13 0.61 -0.09 -0.55 8.37 8.22 3hriD1 LEU 134 HA -0.23 0.04 0.48 -0.75 4.35 3.89 3hriD1 LEU 134 HB2 -0.18 0.04 0.06 -0.04 1.64 1.52 3hriD1 LEU 134 HB3 -0.23 -0.01 -0.03 -0.04 1.64 1.32 3hriD1 LEU 134 HG -0.39 0.14 -0.08 -0.04 1.64 1.27 3hriD1 LEU 134 HD13 -0.27 -0.03 -0.12 -0.04 0.93 0.47 3hriD1 LEU 134 HD23 -1.02 -0.00 -0.07 -0.04 0.89 -0.25 3hriD1 LEU 135 H -0.09 0.54 -0.14 -0.55 8.37 8.14 3hriD1 LEU 135 HA -0.05 -0.04 0.36 -0.75 4.35 3.88 3hriD1 LEU 135 HB2 -0.05 0.13 0.15 -0.04 1.64 1.82 3hriD1 LEU 135 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 3hriD1 LEU 135 HG -0.06 -0.00 0.07 -0.04 1.64 1.61 3hriD1 LEU 135 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 3hriD1 LEU 135 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 3hriD1 ALA 136 H -0.02 0.48 -0.28 -0.55 8.40 8.03 3hriD1 ALA 136 HA -0.00 0.00 0.58 -0.75 4.34 4.17 3hriD1 ALA 136 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 3hriD1 LYS 137 H -0.00 0.42 -0.22 -0.55 8.42 8.07 3hriD1 LYS 137 HA 0.03 0.05 0.62 -0.75 4.32 4.26 3hriD1 LYS 137 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 3hriD1 LYS 137 HB3 0.03 -0.12 -0.05 -0.04 1.79 1.61 3hriD1 LYS 137 HG2 0.09 -0.05 -0.05 -0.04 1.46 1.41 3hriD1 LYS 137 HG3 0.16 0.14 0.03 -0.04 1.46 1.75 3hriD1 LYS 137 HD2 0.21 -0.04 -0.03 -0.04 1.69 1.78 3hriD1 LYS 137 HD3 0.11 -0.02 -0.04 -0.04 1.68 1.69 3hriD1 LYS 137 HE2 0.14 -0.02 -0.02 -0.04 2.99 3.05 3hriD1 LYS 137 HE3 0.41 -0.00 -0.04 -0.04 2.99 3.32 3hriD1 GLY 138 H -0.03 0.37 -0.08 -0.55 8.43 8.15 3hriD1 GLY 138 HA2 -0.03 0.05 0.29 -0.51 4.01 3.82 3hriD1 GLY 138 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.71 3hriD1 ARG 139 H -0.01 0.13 0.18 -0.55 8.46 8.21 3hriD1 ARG 139 HA -0.02 0.12 0.52 -0.75 4.34 4.21 3hriD1 SER 140 H -0.00 0.34 -0.21 -0.55 8.46 8.04 3hriD1 SER 140 HA 0.01 0.07 0.59 -0.75 4.49 4.40 3hriD1 SER 140 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 3hriD1 SER 140 HB3 0.01 -0.07 0.09 -0.04 3.93 3.92 3hriD1 LEU 141 H -0.02 0.32 -0.49 -0.55 8.37 7.63 3hriD1 LEU 141 HA 0.03 0.01 0.51 -0.75 4.35 4.14 3hriD1 LEU 141 HB2 -0.07 0.05 -0.05 -0.04 1.64 1.54 3hriD1 LEU 141 HB3 -0.09 -0.00 0.00 -0.04 1.64 1.50 3hriD1 LEU 141 HG -0.19 -0.01 -0.03 -0.04 1.64 1.37 3hriD1 LEU 141 HD13 -0.38 -0.03 -0.11 -0.04 0.93 0.37 3hriD1 LEU 141 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.59 3hriD1 LEU 142 H 0.04 0.13 0.12 -0.55 8.37 8.12 3hriD1 LEU 142 HA 0.00 0.05 0.40 -0.75 4.35 4.04 3hriD1 LEU 142 HB2 0.02 0.04 -0.03 -0.04 1.64 1.63 3hriD1 LEU 142 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 3hriD1 LEU 142 HG 0.07 -0.02 0.10 -0.04 1.64 1.75 3hriD1 LEU 142 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 3hriD1 LEU 142 HD23 0.09 -0.02 0.11 -0.04 0.89 1.04 3hriD1 LEU 143 H -0.02 0.16 0.20 -0.55 8.37 8.17 3hriD1 LEU 143 HA -0.06 0.02 0.60 -0.75 4.35 4.16 3hriD1 LEU 143 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 3hriD1 LEU 143 HB3 -0.05 -0.05 0.11 -0.04 1.64 1.61 3hriD1 LEU 143 HG -0.05 0.26 0.02 -0.04 1.64 1.83 3hriD1 LEU 143 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 3hriD1 LEU 143 HD23 -0.12 -0.01 -0.27 -0.04 0.89 0.45 3hriD1 PRO 144 HA -0.06 0.11 0.55 -0.51 4.44 4.53 3hriD1 PRO 144 HB2 -0.04 -0.00 -0.12 -0.04 2.28 2.07 3hriD1 PRO 144 HB3 -0.03 -0.05 -0.10 -0.04 2.02 1.80 3hriD1 PRO 144 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 3hriD1 PRO 144 HG3 -0.01 -0.05 0.04 -0.04 2.03 1.97 3hriD1 PRO 144 HD2 -0.01 0.10 0.24 -0.04 3.68 3.96 3hriD1 PRO 144 HD3 -0.01 0.07 0.27 -0.04 3.65 3.93 3hriD1 ALA 145 H -0.13 0.38 0.31 -0.55 8.40 8.41 3hriD1 ALA 145 HA 0.01 0.20 0.90 -0.75 4.34 4.70 3hriD1 ALA 145 HB3 -0.35 0.03 0.03 -0.04 1.41 1.08 3hriD1 LYS 146 H 0.08 0.26 0.17 -0.55 8.42 8.38 3hriD1 LYS 146 HA -0.15 0.22 1.03 -0.75 4.32 4.67 3hriD1 LYS 146 HB2 -0.49 0.13 0.25 -0.04 1.87 1.73 3hriD1 LYS 146 HB3 -1.84 -0.02 -0.02 -0.04 1.79 -0.13 3hriD1 LYS 146 HG2 -0.20 -0.10 -0.39 -0.04 1.46 0.73 3hriD1 LYS 146 HG3 -0.18 0.11 -0.04 -0.04 1.46 1.30 3hriD1 LYS 146 HD2 -0.44 -0.07 -0.10 -0.04 1.69 1.03 3hriD1 LYS 146 HD3 -0.11 -0.09 -0.10 -0.04 1.68 1.33 3hriD1 LYS 146 HE2 -0.10 0.00 -0.00 -0.04 2.99 2.85 3hriD1 LYS 146 HE3 -0.44 0.12 -0.14 -0.04 2.99 2.49 3hriD1 TRP 147 H 0.32 0.68 0.31 -0.55 7.97 8.73 3hriD1 TRP 147 HA 0.25 0.30 0.94 -0.75 4.62 5.36 3hriD1 TRP 147 HB2 -0.04 -0.02 0.09 -0.04 3.23 3.21 3hriD1 TRP 147 HB3 -0.09 -0.02 -0.08 -0.04 3.23 3.00 3hriD1 TRP 147 HD1 -0.00 -0.07 -0.65 -0.04 7.22 6.46 3hriD1 TRP 147 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 3hriD1 TRP 147 HE3 -0.79 -0.06 -0.09 -0.04 7.59 6.61 3hriD1 TRP 147 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 3hriD1 TRP 147 HZ3 -0.23 -0.02 -0.09 -0.04 7.13 6.75 3hriD1 TRP 147 HH2 -0.07 0.04 -0.11 -0.04 7.19 7.02 3hriD1 TYR 148 H 0.50 0.79 0.36 -0.55 8.29 9.38 3hriD1 TYR 148 HA 0.29 0.05 0.71 -0.75 4.56 4.86 3hriD1 TYR 148 HB2 0.21 0.26 0.18 -0.04 3.06 3.68 3hriD1 TYR 148 HB3 0.36 -0.07 -0.12 -0.04 2.98 3.11 3hriD1 TYR 148 HD2 0.30 0.04 -0.39 -0.04 7.15 7.06 3hriD1 TYR 148 HE2 0.10 0.02 -0.27 -0.04 6.85 6.66 3hriD1 SER 149 H 0.09 0.40 0.27 -0.55 8.46 8.67 3hriD1 SER 149 HA -0.48 0.14 0.65 -0.75 4.49 4.04 3hriD1 SER 149 HB2 -0.48 -0.03 0.17 -0.04 3.95 3.57 3hriD1 SER 149 HB3 -1.64 0.18 -0.01 -0.04 3.93 2.42 3hriD1 ILE 150 H -0.14 0.18 0.07 -0.55 8.25 7.81 3hriD1 ILE 150 HA -0.06 0.29 0.89 -0.75 4.18 4.55 3hriD1 ILE 150 HB -0.28 -0.01 0.18 -0.04 1.89 1.75 3hriD1 ILE 150 HG12 -0.14 0.09 -0.18 -0.04 1.49 1.22 3hriD1 ILE 150 HG13 -0.11 -0.05 -0.24 -0.04 1.21 0.78 3hriD1 ILE 150 HG23 -0.75 -0.02 -0.07 -0.04 0.93 0.04 3hriD1 ILE 150 HD13 -0.78 -0.01 -0.03 -0.04 0.88 0.03 3hriD1 PRO 151 HA 0.05 0.05 0.41 -0.51 4.44 4.43 3hriD1 PRO 151 HB2 0.01 0.18 -0.11 -0.04 2.28 2.32 3hriD1 PRO 151 HB3 -0.01 0.01 0.07 -0.04 2.02 2.04 3hriD1 PRO 151 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 3hriD1 PRO 151 HG3 0.01 -0.05 -0.02 -0.04 2.03 1.92 3hriD1 PRO 151 HD2 -0.02 0.47 0.05 -0.04 3.68 4.14 3hriD1 PRO 151 HD3 -0.12 -0.03 -0.17 -0.04 3.65 3.29 3hriD1 GLN 152 H 0.02 0.10 0.22 -0.55 8.47 8.27 3hriD1 GLN 152 HA -0.65 0.17 0.95 -0.75 4.36 4.08 3hriD1 GLN 152 HB2 -0.36 -0.03 0.13 -0.04 2.15 1.85 3hriD1 GLN 152 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.02 3hriD1 GLN 152 HG2 -0.83 0.12 -0.04 -0.04 2.40 1.61 3hriD1 GLN 152 HG3 -1.40 -0.05 -0.06 -0.04 2.39 0.83 3hriD1 GLN 152 HE21 0.32 -0.01 -0.02 -0.04 6.97 7.22 3hriD1 GLN 152 HE22 0.15 -0.03 0.02 -0.04 7.69 7.79 3hriD1 CYS 153 H -0.65 0.70 0.37 -0.55 8.50 8.37 3hriD1 CYS 153 HA 0.02 0.25 0.89 -0.75 4.58 4.98 3hriD1 CYS 153 HB2 -0.51 -0.06 -0.08 -0.04 2.97 2.27 3hriD1 CYS 153 HB3 -0.02 0.11 -0.26 -0.04 2.97 2.76 3hriD1 TRP 154 H 0.22 0.91 0.34 -0.55 7.97 8.89 3hriD1 TRP 154 HA 0.08 0.30 1.04 -0.75 4.62 5.29 3hriD1 TRP 154 HB2 0.00 0.03 -0.08 -0.04 3.23 3.14 3hriD1 TRP 154 HB3 -0.06 -0.04 -0.07 -0.04 3.23 3.02 3hriD1 TRP 154 HD1 -0.09 0.07 -0.25 -0.04 7.22 6.90 3hriD1 TRP 154 HE1 -0.11 -0.05 -0.13 -0.04 10.20 9.87 3hriD1 TRP 154 HE3 -0.38 0.05 -0.08 -0.04 7.59 7.14 3hriD1 TRP 154 HZ2 -0.06 -0.03 -0.05 -0.04 7.44 7.26 3hriD1 TRP 154 HZ3 -0.11 0.02 -0.12 -0.04 7.13 6.88 3hriD1 TRP 154 HH2 -0.05 -0.03 -0.06 -0.04 7.19 7.01 3hriD1 ARG 155 H 0.34 0.58 0.22 -0.55 8.46 9.05 3hriD1 ARG 155 HA 0.25 0.18 0.91 -0.75 4.34 4.93 3hriD1 ARG 155 HB2 0.13 0.00 -0.11 -0.04 1.90 1.88 3hriD1 ARG 155 HB3 0.12 -0.12 0.04 -0.04 1.80 1.79 3hriD1 ARG 155 HG2 0.04 0.00 -0.29 -0.04 1.67 1.39 3hriD1 ARG 155 HG3 0.06 0.28 0.13 -0.04 1.67 2.09 3hriD1 ARG 155 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 3hriD1 ARG 155 HD3 0.02 -0.10 -0.05 -0.04 3.22 3.05 3hriD1 TYR 156 H 0.05 0.18 -0.16 -0.55 8.29 7.82 3hriD1 TYR 156 HA -0.22 0.04 0.47 -0.75 4.56 4.08 3hriD1 TYR 156 HB2 -1.03 -0.08 -0.19 -0.04 3.06 1.71 3hriD1 TYR 156 HB3 -0.30 0.03 -0.03 -0.04 2.98 2.64 3hriD1 TYR 156 HD2 -0.33 0.08 -0.00 -0.04 7.15 6.86 3hriD1 TYR 156 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.74 3hriD1 GLU 157 H -0.22 0.25 0.26 -0.55 8.60 8.35 3hriD1 GLU 157 HA -0.21 0.11 0.58 -0.75 4.29 4.01 3hriD1 GLU 157 HB2 -0.03 0.01 -0.16 -0.04 2.09 1.88 3hriD1 GLU 157 HB3 -0.06 0.10 0.09 -0.04 1.99 2.07 3hriD1 GLU 157 HG2 -0.05 0.23 -0.03 -0.04 2.34 2.46 3hriD1 GLU 157 HG3 -0.03 -0.06 -0.07 -0.04 2.34 2.14 3hriD1 ALA 158 H -0.11 0.12 0.13 -0.55 8.40 8.00 3hriD1 ALA 158 HA -0.11 0.13 0.73 -0.75 4.34 4.34 3hriD1 ALA 158 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.38 3hriD1 ILE 159 H -0.03 0.02 0.12 -0.55 8.25 7.82 3hriD1 ILE 159 HA -0.01 0.42 0.65 -0.75 4.18 4.49 3hriD1 ILE 159 HB 0.00 -0.07 0.11 -0.04 1.89 1.89 3hriD1 ILE 159 HG12 0.03 -0.10 -0.17 -0.04 1.49 1.21 3hriD1 ILE 159 HG13 0.02 0.08 -0.04 -0.04 1.21 1.23 3hriD1 ILE 159 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 3hriD1 ILE 159 HD13 0.02 0.02 -0.33 -0.04 0.88 0.54 3hriD1 THR 160 H -0.01 0.04 0.10 -0.55 8.28 7.86 3hriD1 THR 160 HA -0.00 0.20 0.55 -0.75 4.39 4.38 3hriD1 THR 160 HB -0.00 0.04 0.17 -0.04 4.32 4.49 3hriD1 THR 160 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 3hriD1 ARG 161 H -0.02 0.02 -0.76 -0.55 8.46 7.15 3hriD1 ARG 161 HA -0.01 0.20 0.80 -0.75 4.34 4.57 3hriD1 GLY 162 H -0.00 0.22 -0.28 -0.55 8.43 7.82 3hriD1 GLY 162 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 3hriD1 GLY 162 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 3hriD1 ARG 163 H -0.02 0.21 0.24 -0.55 8.46 8.34 3hriD1 ARG 163 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3hriD1 ARG 163 HB2 -0.02 0.07 0.15 -0.04 1.90 2.06 3hriD1 ARG 163 HB3 -0.02 -0.11 0.11 -0.04 1.80 1.74 3hriD1 ARG 163 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 3hriD1 ARG 163 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.59 3hriD1 ARG 163 HD2 -0.03 0.04 0.00 -0.04 3.22 3.19 3hriD1 ARG 163 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 3hriD1 ARG 164 H -0.01 0.04 0.10 -0.55 8.46 8.04 3hriD1 ARG 164 HA 0.01 0.19 0.89 -0.75 4.34 4.68 3hriD1 ARG 164 HB2 0.00 0.13 0.29 -0.04 1.90 2.28 3hriD1 ARG 164 HB3 0.00 0.08 -0.10 -0.04 1.80 1.74 3hriD1 ARG 164 HG2 0.00 -0.14 0.08 -0.04 1.67 1.57 3hriD1 ARG 164 HG3 0.00 0.20 0.17 -0.04 1.67 2.00 3hriD1 ARG 164 HD2 0.04 -0.06 0.11 -0.04 3.22 3.26 3hriD1 ARG 164 HD3 0.01 0.04 0.09 -0.04 3.22 3.31 3hriD1 ARG 165 H 0.04 0.11 -0.02 -0.55 8.46 8.04 3hriD1 ARG 165 HA 0.17 0.32 0.50 -0.75 4.34 4.57 3hriD1 ARG 165 HB2 0.14 0.10 -0.39 -0.04 1.90 1.71 3hriD1 ARG 165 HB3 0.39 -0.05 -0.07 -0.04 1.80 2.03 3hriD1 ARG 165 HG2 0.20 -0.04 0.15 -0.04 1.67 1.94 3hriD1 ARG 165 HG3 0.08 -0.03 -0.16 -0.04 1.67 1.52 3hriD1 ARG 165 HD2 0.24 0.24 -0.08 -0.04 3.22 3.58 3hriD1 ARG 165 HD3 0.58 -0.06 -0.05 -0.04 3.22 3.65 3hriD1 GLU 166 H -0.07 1.11 0.15 -0.55 8.60 9.25 3hriD1 GLU 166 HA -0.67 0.26 1.06 -0.75 4.29 4.19 3hriD1 GLU 166 HB2 -1.25 -0.01 -0.07 -0.04 2.09 0.73 3hriD1 GLU 166 HB3 -0.32 0.15 0.19 -0.04 1.99 1.96 3hriD1 GLU 166 HG2 -0.86 0.02 0.01 -0.04 2.34 1.47 3hriD1 GLU 166 HG3 -0.73 -0.05 0.00 -0.04 2.34 1.53 3hriD1 HIS 167 H -0.51 0.57 0.35 -0.55 8.41 8.28 3hriD1 HIS 167 HA -0.03 0.05 0.49 -0.75 4.63 4.38 3hriD1 HIS 167 HB2 0.05 -0.14 0.21 -0.04 3.26 3.34 3hriD1 HIS 167 HB3 -0.03 0.08 -0.06 -0.04 3.20 3.15 3hriD1 HIS 167 HD2 -0.09 0.03 -0.24 -0.04 6.97 6.62 3hriD1 HIS 167 HE1 0.02 -0.05 -0.15 -0.04 7.75 7.52 3hriD1 TYR 168 H 0.35 0.06 0.20 -0.55 8.29 8.35 3hriD1 TYR 168 HA -0.08 0.35 1.01 -0.75 4.56 5.08 3hriD1 TYR 168 HB2 0.39 -0.08 0.09 -0.04 3.06 3.41 3hriD1 TYR 168 HB3 0.11 0.07 -0.00 -0.04 2.98 3.11 3hriD1 TYR 168 HD2 0.12 0.09 -0.11 -0.04 7.15 7.20 3hriD1 TYR 168 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 3hriD1 GLN 169 H 0.08 0.45 -0.02 -0.55 8.47 8.44 3hriD1 GLN 169 HA 0.19 0.12 0.69 -0.75 4.36 4.61 3hriD1 GLN 169 HB2 0.23 0.03 -0.40 -0.04 2.15 1.98 3hriD1 GLN 169 HB3 0.02 0.07 -0.11 -0.04 2.02 1.96 3hriD1 GLN 169 HG2 0.09 0.01 -0.43 -0.04 2.40 2.02 3hriD1 GLN 169 HG3 0.17 -0.09 -0.28 -0.04 2.39 2.16 3hriD1 GLN 169 HE21 0.12 -0.03 -0.02 -0.04 6.97 6.99 3hriD1 GLN 169 HE22 0.07 0.01 -0.10 -0.04 7.69 7.63 3hriD1 TRP 170 H 0.04 0.60 0.22 -0.55 7.97 8.28 3hriD1 TRP 170 HA -0.34 0.17 0.80 -0.75 4.62 4.50 3hriD1 TRP 170 HB2 -1.75 -0.03 0.15 -0.04 3.23 1.56 3hriD1 TRP 170 HB3 -0.68 -0.06 0.28 -0.04 3.23 2.73 3hriD1 TRP 170 HD1 -0.17 0.13 0.08 -0.04 7.22 7.21 3hriD1 TRP 170 HE1 -0.32 -0.02 -0.04 -0.04 10.20 9.78 3hriD1 TRP 170 HE3 -1.11 -0.03 -0.03 -0.04 7.59 6.38 3hriD1 TRP 170 HZ2 -0.42 -0.00 -0.08 -0.04 7.44 6.91 3hriD1 TRP 170 HZ3 -0.34 -0.03 -0.12 -0.04 7.13 6.60 3hriD1 TRP 170 HH2 -0.28 -0.01 -0.17 -0.04 7.19 6.68 3hriD1 ASN 171 H 0.03 0.53 0.48 -0.55 8.53 9.02 3hriD1 ASN 171 HA -0.25 0.24 0.96 -0.75 4.76 4.96 3hriD1 ASN 171 HB2 0.03 0.04 0.17 -0.04 2.88 3.08 3hriD1 ASN 171 HB3 0.09 -0.03 0.05 -0.04 2.79 2.87 3hriD1 ASN 171 HD21 0.11 -0.17 -0.09 -0.04 7.03 6.84 3hriD1 ASN 171 HD22 0.14 0.04 -0.11 -0.04 7.74 7.77 3hriD1 MET 172 H -0.30 0.14 0.13 -0.55 8.47 7.89 3hriD1 MET 172 HA -0.09 0.16 0.71 -0.75 4.52 4.55 3hriD1 MET 172 HB2 -1.70 0.12 -0.49 -0.04 2.15 0.03 3hriD1 MET 172 HB3 -1.86 -0.15 0.12 -0.04 2.03 0.11 3hriD1 MET 172 HG2 -0.80 -0.07 -0.07 -0.04 2.63 1.64 3hriD1 MET 172 HG3 -0.60 0.01 -0.14 -0.04 2.56 1.79 3hriD1 MET 172 HE3 -0.86 -0.01 -0.12 -0.04 2.10 1.07 3hriD1 ASP 173 H 0.30 0.90 0.34 -0.55 8.40 9.39 3hriD1 ASP 173 HA 0.10 0.21 1.32 -0.75 4.63 5.51 3hriD1 ASP 173 HB2 0.16 0.04 0.16 -0.04 2.71 3.03 3hriD1 ASP 173 HB3 0.10 0.04 -0.02 -0.04 2.70 2.78 3hriD1 ILE 174 H 0.10 0.56 0.41 -0.55 8.25 8.77 3hriD1 ILE 174 HA -0.00 0.31 1.13 -0.75 4.18 4.85 3hriD1 ILE 174 HB 0.07 -0.13 0.13 -0.04 1.89 1.92 3hriD1 ILE 174 HG12 0.04 0.11 -0.08 -0.04 1.49 1.51 3hriD1 ILE 174 HG13 0.30 -0.03 -0.12 -0.04 1.21 1.31 3hriD1 ILE 174 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3hriD1 ILE 174 HD13 0.20 -0.00 -0.04 -0.04 0.88 0.99 3hriD1 ILE 175 H -0.10 0.76 0.36 -0.55 8.25 8.72 3hriD1 ILE 175 HA -0.05 0.19 1.13 -0.75 4.18 4.70 3hriD1 ILE 175 HB -0.11 0.06 0.13 -0.04 1.89 1.93 3hriD1 ILE 175 HG12 -0.27 -0.10 0.09 -0.04 1.49 1.17 3hriD1 ILE 175 HG13 -0.16 0.02 -0.24 -0.04 1.21 0.79 3hriD1 ILE 175 HG23 -0.21 0.04 -0.20 -0.04 0.93 0.52 3hriD1 ILE 175 HD13 -0.39 0.01 -0.07 -0.04 0.88 0.38 3hriD1 GLY 176 H -0.04 0.73 0.22 -0.55 8.43 8.79 3hriD1 GLY 176 HA2 -0.04 0.05 0.31 -0.51 4.01 3.81 3hriD1 GLY 176 HA3 -0.05 0.11 0.65 -0.51 4.01 4.21 3hriD1 VAL 177 H -0.02 0.14 -0.25 -0.55 8.24 7.56 3hriD1 VAL 177 HA -0.01 0.21 0.95 -0.75 4.13 4.53 3hriD1 VAL 177 HB 0.01 -0.01 -0.07 -0.04 2.12 2.01 3hriD1 VAL 177 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 3hriD1 VAL 177 HG23 -0.00 0.04 -0.20 -0.04 0.95 0.75 3hriD1 LYS 178 H 0.00 0.24 0.09 -0.55 8.42 8.19 3hriD1 LYS 178 HA 0.01 0.07 0.47 -0.75 4.32 4.11 3hriD1 LYS 178 HB2 0.00 -0.01 0.12 -0.04 1.87 1.95 3hriD1 LYS 178 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3hriD1 LYS 178 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 3hriD1 LYS 178 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 3hriD1 LYS 178 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3hriD1 LYS 178 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 3hriD1 LYS 178 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.96 3hriD1 LYS 178 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 3hriD1 SER 179 H 0.01 0.03 -0.12 -0.55 8.46 7.84 3hriD1 SER 179 HA 0.02 0.16 0.23 -0.75 4.49 4.15 3hriD1 SER 179 HB2 0.02 -0.10 0.14 -0.04 3.95 3.98 3hriD1 SER 179 HB3 0.02 0.11 0.07 -0.04 3.93 4.08 3hriD1 VAL 180 H 0.04 0.21 0.14 -0.55 8.24 8.08 3hriD1 VAL 180 HA 0.07 0.15 0.50 -0.75 4.13 4.09 3hriD1 VAL 180 HB 0.07 0.04 0.13 -0.04 2.12 2.31 3hriD1 VAL 180 HG13 0.10 0.01 -0.20 -0.04 0.97 0.83 3hriD1 VAL 180 HG23 0.16 -0.01 0.07 -0.04 0.95 1.13 3hriD1 SER 181 H 0.04 0.08 -0.37 -0.55 8.46 7.65 3hriD1 SER 181 HA 0.02 0.08 0.36 -0.75 4.49 4.19 3hriD1 SER 181 HB2 0.01 0.11 -0.01 -0.04 3.95 4.03 3hriD1 SER 181 HB3 0.02 0.04 0.02 -0.04 3.93 3.96 3hriD1 SER 182 H 0.05 0.23 -0.42 -0.55 8.46 7.77 3hriD1 SER 182 HA 0.07 0.18 0.59 -0.75 4.49 4.58 3hriD1 SER 182 HB2 0.06 0.03 -0.03 -0.04 3.95 3.97 3hriD1 SER 182 HB3 0.04 0.01 -0.06 -0.04 3.93 3.88 3hriD1 GLU 183 H 0.08 0.16 -0.16 -0.55 8.60 8.14 3hriD1 GLU 183 HA 0.07 0.06 0.45 -0.75 4.29 4.12 3hriD1 GLU 183 HB2 0.23 0.20 0.18 -0.04 2.09 2.66 3hriD1 GLU 183 HB3 0.14 0.00 -0.06 -0.04 1.99 2.04 3hriD1 GLU 183 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 3hriD1 GLU 183 HG3 0.06 0.02 0.01 -0.04 2.34 2.39 3hriD1 VAL 184 H 0.10 0.39 -0.16 -0.55 8.24 8.02 3hriD1 VAL 184 HA -0.30 0.01 0.22 -0.75 4.13 3.32 3hriD1 VAL 184 HB -0.06 0.14 0.05 -0.04 2.12 2.20 3hriD1 VAL 184 HG13 -0.21 0.01 -0.25 -0.04 0.97 0.47 3hriD1 VAL 184 HG23 -0.17 0.07 0.00 -0.04 0.95 0.81 3hriD1 GLU 185 H 0.01 0.30 -0.38 -0.55 8.60 7.99 3hriD1 GLU 185 HA -0.09 0.09 0.30 -0.75 4.29 3.84 3hriD1 GLU 185 HB2 0.04 0.12 0.08 -0.04 2.09 2.28 3hriD1 GLU 185 HB3 0.19 0.04 -0.06 -0.04 1.99 2.12 3hriD1 GLU 185 HG2 0.31 -0.06 0.01 -0.04 2.34 2.56 3hriD1 GLU 185 HG3 -0.08 0.00 -0.02 -0.04 2.34 2.20 3hriD1 LEU 186 H 0.07 0.39 -0.22 -0.55 8.37 8.06 3hriD1 LEU 186 HA 0.11 0.08 0.46 -0.75 4.35 4.25 3hriD1 LEU 186 HB2 0.07 0.10 0.08 -0.04 1.64 1.85 3hriD1 LEU 186 HB3 0.43 -0.06 -0.10 -0.04 1.64 1.87 3hriD1 LEU 186 HG 0.22 0.06 -0.01 -0.04 1.64 1.86 3hriD1 LEU 186 HD13 0.22 -0.03 -0.19 -0.04 0.93 0.88 3hriD1 LEU 186 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.88 3hriD1 VAL 187 H -0.22 0.54 -0.24 -0.55 8.24 7.77 3hriD1 VAL 187 HA -0.42 -0.02 0.30 -0.75 4.13 3.24 3hriD1 VAL 187 HB -0.14 0.13 0.02 -0.04 2.12 2.09 3hriD1 VAL 187 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 3hriD1 VAL 187 HG23 -0.59 0.04 -0.10 -0.04 0.95 0.25 3hriD1 CYS 188 H -0.14 0.46 -0.27 -0.55 8.50 8.00 3hriD1 CYS 188 HA -0.17 -0.02 0.33 -0.75 4.58 3.96 3hriD1 CYS 188 HB2 -0.10 0.07 0.14 -0.04 2.97 3.04 3hriD1 CYS 188 HB3 -0.16 0.00 -0.06 -0.04 2.97 2.71 3hriD1 ALA 189 H -0.10 0.70 -0.19 -0.55 8.40 8.27 3hriD1 ALA 189 HA -1.19 0.03 0.37 -0.75 4.34 2.80 3hriD1 ALA 189 HB3 -0.51 0.02 0.07 -0.04 1.41 0.95 3hriD1 ALA 190 H -0.38 0.66 -0.07 -0.55 8.40 8.06 3hriD1 ALA 190 HA 0.05 -0.02 0.20 -0.75 4.34 3.82 3hriD1 ALA 190 HB3 -0.45 -0.01 -0.01 -0.04 1.41 0.90 3hriD1 CYS 191 H -0.33 0.69 -0.20 -0.55 8.50 8.11 3hriD1 CYS 191 HA -0.23 -0.07 0.38 -0.75 4.58 3.91 3hriD1 CYS 191 HB2 -1.45 0.14 0.08 -0.04 2.97 1.69 3hriD1 CYS 191 HB3 -2.41 -0.05 -0.06 -0.04 2.97 0.41 3hriD1 THR 192 H -0.24 0.81 -0.10 -0.55 8.28 8.21 3hriD1 THR 192 HA 0.09 -0.04 0.36 -0.75 4.39 4.04 3hriD1 THR 192 HB -0.05 0.09 0.20 -0.04 4.32 4.52 3hriD1 THR 192 HG23 0.24 -0.03 -0.09 -0.04 1.22 1.30 3hriD1 ALA 193 H 0.02 0.61 -0.08 -0.55 8.40 8.41 3hriD1 ALA 193 HA -0.07 0.05 0.52 -0.75 4.34 4.09 3hriD1 ALA 193 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3hriD1 MET 194 H 0.12 0.54 -0.20 -0.55 8.47 8.39 3hriD1 MET 194 HA 0.22 -0.02 0.48 -0.75 4.52 4.44 3hriD1 MET 194 HB2 0.35 0.18 0.11 -0.04 2.15 2.74 3hriD1 MET 194 HB3 0.38 -0.11 -0.05 -0.04 2.03 2.22 3hriD1 MET 194 HG2 0.42 -0.07 -0.03 -0.04 2.63 2.91 3hriD1 MET 194 HG3 0.48 0.17 -0.03 -0.04 2.56 3.14 3hriD1 MET 194 HE3 0.02 -0.03 -0.08 -0.04 2.10 1.97 3hriD1 GLN 195 H 0.07 0.54 -0.12 -0.55 8.47 8.42 3hriD1 GLN 195 HA 0.41 0.29 0.54 -0.75 4.36 4.85 3hriD1 GLN 195 HB2 -0.02 0.01 0.07 -0.04 2.15 2.16 3hriD1 GLN 195 HB3 0.11 0.07 0.14 -0.04 2.02 2.30 3hriD1 GLN 195 HG2 0.18 -0.01 -0.10 -0.04 2.40 2.44 3hriD1 GLN 195 HG3 0.40 -0.00 0.06 -0.04 2.39 2.80 3hriD1 GLN 195 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 3hriD1 GLN 195 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.75 3hriD1 SER 196 H 0.06 0.55 -0.12 -0.55 8.46 8.41 3hriD1 SER 196 HA 0.05 0.03 0.33 -0.75 4.49 4.15 3hriD1 SER 196 HB2 -0.05 0.07 0.18 -0.04 3.95 4.10 3hriD1 SER 196 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.81 3hriD1 LEU 197 H 0.04 0.34 -0.28 -0.55 8.37 7.92 3hriD1 LEU 197 HA -0.00 0.08 0.54 -0.75 4.35 4.22 3hriD1 LEU 197 HB2 0.08 0.02 0.11 -0.04 1.64 1.80 3hriD1 LEU 197 HB3 0.07 -0.09 0.06 -0.04 1.64 1.64 3hriD1 LEU 197 HG -0.16 0.10 0.06 -0.04 1.64 1.59 3hriD1 LEU 197 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 3hriD1 LEU 197 HD23 -0.19 -0.01 0.02 -0.04 0.89 0.67 3hriD1 GLY 198 H 0.11 0.37 -0.47 -0.55 8.43 7.90 3hriD1 GLY 198 HA2 0.09 0.04 0.23 -0.51 4.01 3.86 3hriD1 GLY 198 HA3 0.08 0.09 0.81 -0.51 4.01 4.49 3hriD1 LEU 199 H 0.14 0.34 0.09 -0.55 8.37 8.40 3hriD1 LEU 199 HA 0.04 -0.08 0.31 -0.75 4.35 3.87 3hriD1 LEU 199 HB2 0.20 0.09 -0.03 -0.04 1.64 1.86 3hriD1 LEU 199 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 3hriD1 LEU 199 HG 0.10 0.03 -0.03 -0.04 1.64 1.70 3hriD1 LEU 199 HD13 0.15 -0.02 -0.00 -0.04 0.93 1.02 3hriD1 LEU 199 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 3hriD1 SER 200 H -0.08 -0.01 0.25 -0.55 8.46 8.07 3hriD1 SER 200 HA 0.09 0.33 0.93 -0.75 4.49 5.09 3hriD1 SER 200 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.05 3hriD1 SER 200 HB3 0.03 0.18 0.07 -0.04 3.93 4.17 3hriD1 SER 201 H -0.37 0.19 0.14 -0.55 8.46 7.87 3hriD1 SER 201 HA -1.55 0.16 0.43 -0.75 4.49 2.77 3hriD1 SER 201 HB2 -0.31 0.12 0.02 -0.04 3.95 3.75 3hriD1 SER 201 HB3 -0.97 0.02 -0.11 -0.04 3.93 2.83 3hriD1 LYS 202 H -0.24 -0.06 -0.27 -0.55 8.42 7.31 3hriD1 LYS 202 HA -0.15 0.18 0.65 -0.75 4.32 4.24 3hriD1 ASP 203 H -0.25 0.12 -0.15 -0.55 8.40 7.58 3hriD1 ASP 203 HA -0.10 0.05 0.49 -0.75 4.63 4.32 3hriD1 ASP 203 HB2 -0.14 0.03 0.24 -0.04 2.71 2.80 3hriD1 ASP 203 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 3hriD1 VAL 204 H -0.40 0.47 0.09 -0.55 8.24 7.85 3hriD1 VAL 204 HA -0.33 0.13 1.05 -0.75 4.13 4.22 3hriD1 VAL 204 HB -0.14 -0.07 0.13 -0.04 2.12 2.00 3hriD1 VAL 204 HG13 -0.05 -0.05 -0.19 -0.04 0.97 0.65 3hriD1 VAL 204 HG23 -0.16 0.03 -0.19 -0.04 0.95 0.58 3hriD1 GLY 205 H -0.43 0.29 0.36 -0.55 8.43 8.10 3hriD1 GLY 205 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 3hriD1 GLY 205 HA3 -0.28 0.16 0.55 -0.51 4.01 3.93 3hriD1 VAL 206 H 0.24 0.61 0.24 -0.55 8.24 8.78 3hriD1 VAL 206 HA 0.33 0.21 0.98 -0.75 4.13 4.89 3hriD1 VAL 206 HB 0.16 -0.03 0.03 -0.04 2.12 2.24 3hriD1 VAL 206 HG13 0.17 0.04 -0.24 -0.04 0.97 0.90 3hriD1 VAL 206 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 3hriD1 LYS 207 H 0.19 0.52 0.23 -0.55 8.42 8.81 3hriD1 LYS 207 HA 0.03 0.27 0.66 -0.75 4.32 4.52 3hriD1 LYS 207 HB2 -0.13 -0.04 0.10 -0.04 1.87 1.75 3hriD1 LYS 207 HB3 -0.20 -0.00 0.02 -0.04 1.79 1.57 3hriD1 LYS 207 HG2 -0.45 0.03 -0.10 -0.04 1.46 0.90 3hriD1 LYS 207 HG3 -0.80 0.01 -0.05 -0.04 1.46 0.58 3hriD1 LYS 207 HD2 -0.36 -0.02 -0.07 -0.04 1.69 1.20 3hriD1 LYS 207 HD3 -0.35 -0.05 -0.10 -0.04 1.68 1.14 3hriD1 LYS 207 HE2 -0.70 0.02 -0.11 -0.04 2.99 2.16 3hriD1 LYS 207 HE3 -1.97 0.02 -0.13 -0.04 2.99 0.87 3hriD1 ILE 208 H -0.06 0.40 0.52 -0.55 8.25 8.56 3hriD1 ILE 208 HA -0.05 0.28 1.02 -0.75 4.18 4.67 3hriD1 ILE 208 HB 0.08 -0.03 0.06 -0.04 1.89 1.95 3hriD1 ILE 208 HG12 -0.35 -0.10 -0.08 -0.04 1.49 0.93 3hriD1 ILE 208 HG13 -0.14 0.07 0.01 -0.04 1.21 1.11 3hriD1 ILE 208 HG23 -0.18 -0.03 -0.06 -0.04 0.93 0.61 3hriD1 ILE 208 HD13 0.19 -0.07 -0.46 -0.04 0.88 0.49 3hriD1 ASN 209 H -0.09 0.59 0.45 -0.55 8.53 8.94 3hriD1 ASN 209 HA -0.06 0.03 0.57 -0.75 4.76 4.55 3hriD1 ASN 209 HB2 -0.24 0.17 -0.10 -0.04 2.88 2.67 3hriD1 ASN 209 HB3 -0.11 0.00 0.00 -0.04 2.79 2.65 3hriD1 ASN 209 HD21 -0.04 0.09 0.02 -0.04 7.03 7.06 3hriD1 ASN 209 HD22 -0.07 0.51 0.02 -0.04 7.74 8.15 3hriD1 SER 210 H 0.08 0.33 0.18 -0.55 8.46 8.50 3hriD1 SER 210 HA -0.00 0.19 0.75 -0.75 4.49 4.68 3hriD1 SER 210 HB2 0.03 0.07 -0.03 -0.04 3.95 3.97 3hriD1 SER 210 HB3 0.07 0.03 0.12 -0.04 3.93 4.11 3hriD1 ARG 211 H 0.03 0.60 0.11 -0.55 8.46 8.65 3hriD1 ARG 211 HA 0.05 0.10 0.46 -0.75 4.34 4.19 3hriD1 ARG 211 HB2 0.08 0.01 0.03 -0.04 1.90 1.99 3hriD1 ARG 211 HB3 0.08 0.07 0.01 -0.04 1.80 1.91 3hriD1 ARG 211 HG2 0.07 0.06 -0.43 -0.04 1.67 1.33 3hriD1 ARG 211 HG3 0.06 -0.08 -0.53 -0.04 1.67 1.08 3hriD1 ARG 211 HD2 0.09 -0.14 -0.07 -0.04 3.22 3.06 3hriD1 ARG 211 HD3 0.11 0.27 -0.14 -0.04 3.22 3.41 3hriD1 LYS 212 H 0.04 0.01 -0.26 -0.55 8.42 7.66 3hriD1 LYS 212 HA 0.04 0.16 0.51 -0.75 4.32 4.27 3hriD1 LYS 212 HB2 0.05 -0.10 0.07 -0.04 1.87 1.85 3hriD1 LYS 212 HB3 0.08 -0.02 0.00 -0.04 1.79 1.81 3hriD1 LYS 212 HG2 0.07 0.05 0.07 -0.04 1.46 1.62 3hriD1 LYS 212 HG3 0.05 0.19 0.13 -0.04 1.46 1.79 3hriD1 LYS 212 HD2 0.04 0.07 0.07 -0.04 1.69 1.83 3hriD1 LYS 212 HD3 0.05 -0.11 0.06 -0.04 1.68 1.64 3hriD1 LYS 212 HE2 0.09 -0.12 -0.04 -0.04 2.99 2.87 3hriD1 LYS 212 HE3 0.06 0.08 0.01 -0.04 2.99 3.11 3hriD1 ILE 213 H 0.03 0.17 -0.26 -0.55 8.25 7.64 3hriD1 ILE 213 HA -0.06 0.03 0.40 -0.75 4.18 3.80 3hriD1 ILE 213 HB 0.06 0.14 0.19 -0.04 1.89 2.24 3hriD1 ILE 213 HG12 0.02 0.00 -0.00 -0.04 1.49 1.47 3hriD1 ILE 213 HG13 0.06 -0.15 0.09 -0.04 1.21 1.16 3hriD1 ILE 213 HG23 0.05 0.02 -0.10 -0.04 0.93 0.87 3hriD1 ILE 213 HD13 0.27 -0.02 0.07 -0.04 0.88 1.15 3hriD1 LEU 214 H 0.04 0.18 -0.19 -0.55 8.37 7.85 3hriD1 LEU 214 HA 0.02 0.06 0.22 -0.75 4.35 3.91 3hriD1 LEU 214 HB2 0.07 -0.01 0.11 -0.04 1.64 1.77 3hriD1 LEU 214 HB3 0.10 0.06 0.02 -0.04 1.64 1.78 3hriD1 LEU 214 HG 0.22 -0.03 -0.05 -0.04 1.64 1.74 3hriD1 LEU 214 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 3hriD1 LEU 214 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 3hriD1 GLN 215 H 0.03 0.46 -0.04 -0.55 8.47 8.38 3hriD1 GLN 215 HA 0.00 0.05 0.50 -0.75 4.36 4.16 3hriD1 GLN 215 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 3hriD1 GLN 215 HB3 0.05 0.04 0.13 -0.04 2.02 2.20 3hriD1 GLN 215 HG2 0.04 -0.05 0.11 -0.04 2.40 2.45 3hriD1 GLN 215 HG3 0.03 0.07 -0.38 -0.04 2.39 2.06 3hriD1 GLN 215 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 3hriD1 GLN 215 HE22 0.06 -0.09 0.04 -0.04 7.69 7.66 3hriD1 THR 216 H -0.03 0.50 -0.15 -0.55 8.28 8.05 3hriD1 THR 216 HA 0.00 0.11 0.53 -0.75 4.39 4.28 3hriD1 THR 216 HB -0.05 -0.06 0.07 -0.04 4.32 4.24 3hriD1 THR 216 HG23 0.06 0.00 0.06 -0.04 1.22 1.29 3hriD1 VAL 217 H -0.05 0.38 -0.12 -0.55 8.24 7.90 3hriD1 VAL 217 HA -0.05 -0.01 0.46 -0.75 4.13 3.78 3hriD1 VAL 217 HB -0.05 0.19 0.09 -0.04 2.12 2.31 3hriD1 VAL 217 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.68 3hriD1 VAL 217 HG23 -0.03 0.05 0.05 -0.04 0.95 0.97 3hriD1 VAL 218 H -0.07 0.24 -0.53 -0.55 8.24 7.33 3hriD1 VAL 218 HA -0.10 0.01 0.74 -0.75 4.13 4.03 3hriD1 VAL 218 HB -0.09 0.13 0.17 -0.04 2.12 2.29 3hriD1 VAL 218 HG13 -0.10 -0.03 -0.27 -0.04 0.97 0.53 3hriD1 VAL 218 HG23 -0.29 -0.00 -0.07 -0.04 0.95 0.54 3hriD1 GLU 219 H -0.05 0.20 0.07 -0.55 8.60 8.28 3hriD1 GLU 219 HA -0.02 0.13 0.47 -0.75 4.29 4.12 3hriD1 ASP 226 HA 0.04 -0.01 0.24 -0.75 4.63 4.15 3hriD1 LYS 227 H 0.06 0.25 0.03 -0.55 8.42 8.21 3hriD1 LYS 227 HA 0.06 0.08 0.69 -0.75 4.32 4.40 3hriD1 PHE 228 H 0.19 0.26 0.01 -0.55 8.34 8.25 3hriD1 PHE 228 HA 0.00 0.21 0.76 -0.75 4.62 4.84 3hriD1 PHE 228 HB2 0.00 0.08 -0.14 -0.04 3.15 3.05 3hriD1 PHE 228 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 3hriD1 PHE 228 HD2 0.01 0.03 -0.13 -0.04 7.28 7.14 3hriD1 PHE 228 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3hriD1 PHE 228 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 3hriD1 ALA 229 H 0.14 0.14 0.12 -0.55 8.40 8.26 3hriD1 ALA 229 HA -0.17 0.05 0.37 -0.75 4.34 3.85 3hriD1 ALA 229 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 3hriD1 PRO 230 HA -0.06 0.01 0.57 -0.51 4.44 4.45 3hriD1 PRO 230 HB2 -0.06 0.11 -0.10 -0.04 2.28 2.19 3hriD1 PRO 230 HB3 -0.04 0.05 0.02 -0.04 2.02 2.00 3hriD1 PRO 230 HG2 -0.02 0.13 -0.09 -0.04 2.03 2.01 3hriD1 PRO 230 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 3hriD1 PRO 230 HD2 -0.02 0.04 -0.49 -0.04 3.68 3.16 3hriD1 PRO 230 HD3 0.00 0.07 -0.03 -0.04 3.65 3.65 3hriD1 VAL 231 H -0.27 0.50 -0.21 -0.55 8.24 7.71 3hriD1 VAL 231 HA -0.12 0.08 0.40 -0.75 4.13 3.74 3hriD1 VAL 231 HB -0.46 0.09 0.08 -0.04 2.12 1.80 3hriD1 VAL 231 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.71 3hriD1 VAL 231 HG23 -0.11 0.02 0.03 -0.04 0.95 0.84 3hriD1 CYS 232 H -0.36 0.23 -0.17 -0.55 8.50 7.65 3hriD1 CYS 232 HA -0.13 0.04 0.36 -0.75 4.58 4.09 3hriD1 CYS 232 HB2 -0.11 0.09 0.05 -0.04 2.97 2.95 3hriD1 CYS 232 HB3 -0.07 0.01 0.02 -0.04 2.97 2.88 3hriD1 VAL 233 H -0.10 0.25 -0.30 -0.55 8.24 7.54 3hriD1 VAL 233 HA -0.04 0.05 0.28 -0.75 4.13 3.66 3hriD1 VAL 233 HB -0.05 0.11 0.09 -0.04 2.12 2.23 3hriD1 VAL 233 HG13 -0.02 0.00 0.09 -0.04 0.97 1.00 3hriD1 VAL 233 HG23 -0.03 0.12 0.23 -0.04 0.95 1.22 3hriD1 ILE 234 H -0.07 0.25 -0.36 -0.55 8.25 7.52 3hriD1 ILE 234 HA -0.04 0.05 0.39 -0.75 4.18 3.83 3hriD1 ILE 234 HB -0.05 0.09 0.01 -0.04 1.89 1.90 3hriD1 ILE 234 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.35 3hriD1 ILE 234 HG13 -0.05 0.10 0.06 -0.04 1.21 1.28 3hriD1 ILE 234 HG23 -0.03 -0.02 -0.01 -0.04 0.93 0.83 3hriD1 ILE 234 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 3hriD1 VAL 235 H -0.05 0.27 -0.35 -0.55 8.24 7.56 3hriD1 VAL 235 HA -0.03 0.15 0.77 -0.75 4.13 4.27 3hriD1 VAL 235 HB -0.04 0.01 0.09 -0.04 2.12 2.14 3hriD1 VAL 235 HG13 -0.03 0.01 0.05 -0.04 0.97 0.96 3hriD1 VAL 235 HG23 -0.02 -0.02 0.09 -0.04 0.95 0.96 3hriD1 PRO 242 HA -0.01 -0.08 0.27 -0.51 4.44 4.12 3hriD1 PRO 242 HB2 -0.01 -0.28 0.06 -0.04 2.28 2.02 3hriD1 PRO 242 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 3hriD1 PRO 242 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.96 3hriD1 PRO 242 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 3hriD1 PRO 242 HD2 -0.02 0.04 0.00 -0.04 3.68 3.67 3hriD1 PRO 242 HD3 -0.01 0.08 0.03 -0.04 3.65 3.70 3hriD1 ARG 243 H -0.01 0.19 0.12 -0.55 8.46 8.21 3hriD1 ARG 243 HA -0.00 0.15 0.42 -0.75 4.34 4.14 3hriD1 GLU 244 H -0.00 0.10 -0.16 -0.55 8.60 8.00 3hriD1 GLU 244 HA 0.00 0.09 0.55 -0.75 4.29 4.18 3hriD1 GLU 244 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 3hriD1 GLU 244 HB3 0.00 0.03 0.02 -0.04 1.99 2.01 3hriD1 GLU 244 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.25 3hriD1 GLU 244 HG3 -0.00 0.04 -0.19 -0.04 2.34 2.16 3hriD1 GLU 245 H -0.00 0.12 -0.21 -0.55 8.60 7.96 3hriD1 GLU 245 HA -0.00 0.08 0.53 -0.75 4.29 4.14 3hriD1 VAL 246 H -0.01 0.28 -0.41 -0.55 8.24 7.56 3hriD1 VAL 246 HA -0.02 0.16 0.78 -0.75 4.13 4.29 3hriD1 VAL 246 HB -0.00 0.17 0.18 -0.04 2.12 2.43 3hriD1 VAL 246 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3hriD1 VAL 246 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 3hriD1 VAL 247 H 0.01 0.44 0.19 -0.55 8.24 8.33 3hriD1 VAL 247 HA 0.03 0.01 0.41 -0.75 4.13 3.83 3hriD1 VAL 247 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 3hriD1 VAL 247 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 3hriD1 VAL 247 HG23 0.02 0.11 0.05 -0.04 0.95 1.08 3hriD1 ALA 248 H 0.01 0.34 -0.50 -0.55 8.40 7.70 3hriD1 ALA 248 HA 0.01 0.11 0.82 -0.75 4.34 4.53 3hriD1 ALA 248 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 3hriD1 GLN 249 H 0.01 0.22 -0.27 -0.55 8.47 7.88 3hriD1 GLN 249 HA 0.01 0.09 0.62 -0.75 4.36 4.32 3hriD1 LEU 250 H 0.03 0.52 0.03 -0.55 8.37 8.40 3hriD1 LEU 250 HA 0.12 0.09 0.38 -0.75 4.35 4.19 3hriD1 LEU 250 HB2 0.09 -0.05 0.06 -0.04 1.64 1.70 3hriD1 LEU 250 HB3 0.21 -0.02 -0.05 -0.04 1.64 1.74 3hriD1 LEU 250 HG 0.05 0.16 -0.13 -0.04 1.64 1.68 3hriD1 LEU 250 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 3hriD1 LEU 250 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3hriD1 ALA 251 H 0.04 0.19 -0.24 -0.55 8.40 7.85 3hriD1 ALA 251 HA 0.03 0.06 0.65 -0.75 4.34 4.33 3hriD1 ALA 251 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 3hriD1 ALA 252 H 0.03 0.12 -0.63 -0.55 8.40 7.38 3hriD1 ALA 252 HA 0.01 -0.03 0.24 -0.75 4.34 3.81 3hriD1 ALA 252 HB3 0.01 0.17 0.19 -0.04 1.41 1.74 3hriD1 ILE 253 H 0.04 0.23 -0.46 -0.55 8.25 7.51 3hriD1 ILE 253 HA 0.02 0.02 0.29 -0.75 4.18 3.76 3hriD1 ILE 253 HB 0.06 0.01 0.04 -0.04 1.89 1.97 3hriD1 ILE 253 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 3hriD1 ILE 253 HG13 0.03 0.13 0.08 -0.04 1.21 1.41 3hriD1 ILE 253 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 3hriD1 ILE 253 HD13 0.05 -0.01 0.04 -0.04 0.88 0.92 3hriD1 GLY 254 H 0.03 0.12 -0.08 -0.55 8.43 7.95 3hriD1 GLY 254 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 3hriD1 GLY 254 HA3 0.01 0.05 0.59 -0.51 4.01 4.16 3hriD1 LEU 255 H 0.02 0.55 0.24 -0.55 8.37 8.64 3hriD1 LEU 255 HA -0.00 0.10 0.94 -0.75 4.35 4.63 3hriD1 LEU 255 HB2 0.03 0.20 0.11 -0.04 1.64 1.95 3hriD1 LEU 255 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 3hriD1 LEU 255 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 3hriD1 LEU 255 HD13 0.03 0.08 -0.34 -0.04 0.93 0.65 3hriD1 LEU 255 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 3hriD1 GLU 256 H -0.01 0.10 0.15 -0.55 8.60 8.29 3hriD1 GLU 256 HA 0.00 0.22 0.59 -0.75 4.29 4.35 3hriD1 GLU 256 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 3hriD1 GLU 256 HB3 -0.00 -0.14 0.17 -0.04 1.99 1.97 3hriD1 GLU 256 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 3hriD1 GLU 256 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 3hriD1 SER 257 H 0.00 0.18 0.16 -0.55 8.46 8.25 3hriD1 SER 257 HA 0.00 0.11 0.45 -0.75 4.49 4.30 3hriD1 SER 257 HB2 0.00 0.06 0.05 -0.04 3.95 4.01 3hriD1 SER 257 HB3 0.00 0.07 0.16 -0.04 3.93 4.12 3hriD1 ASN 258 H -0.01 0.11 -0.04 -0.55 8.53 8.04 3hriD1 ASN 258 HA -0.01 0.07 0.22 -0.75 4.76 4.29 3hriD1 VAL 259 H -0.02 0.06 -0.35 -0.55 8.24 7.38 3hriD1 VAL 259 HA -0.05 0.16 0.43 -0.75 4.13 3.92 3hriD1 VAL 259 HB -0.05 0.02 0.08 -0.04 2.12 2.13 3hriD1 VAL 259 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.94 3hriD1 VAL 259 HG23 -0.12 0.03 -0.10 -0.04 0.95 0.72 3hriD1 VAL 260 H -0.01 0.40 -0.04 -0.55 8.24 8.04 3hriD1 VAL 260 HA 0.01 0.06 0.43 -0.75 4.13 3.88 3hriD1 VAL 260 HB 0.02 0.12 0.08 -0.04 2.12 2.30 3hriD1 VAL 260 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 3hriD1 VAL 260 HG23 0.05 -0.02 -0.24 -0.04 0.95 0.71 3hriD1 ASP 261 H 0.00 0.68 -0.05 -0.55 8.40 8.49 3hriD1 ASP 261 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 3hriD1 ASP 261 HB2 -0.00 0.08 -0.02 -0.04 2.71 2.73 3hriD1 ASP 261 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.58 3hriD1 ALA 262 H -0.01 0.36 -0.38 -0.55 8.40 7.82 3hriD1 ALA 262 HA -0.01 -0.02 0.30 -0.75 4.34 3.85 3hriD1 ALA 262 HB3 -0.03 0.08 0.13 -0.04 1.41 1.55 3hriD1 ILE 263 H -0.01 0.30 -0.42 -0.55 8.25 7.57 3hriD1 ILE 263 HA 0.01 0.08 0.50 -0.75 4.18 4.01 3hriD1 ILE 263 HB 0.08 0.08 0.16 -0.04 1.89 2.17 3hriD1 ILE 263 HG12 -0.14 -0.01 -0.05 -0.04 1.49 1.26 3hriD1 ILE 263 HG13 -0.11 0.07 -0.03 -0.04 1.21 1.10 3hriD1 ILE 263 HG23 0.28 -0.02 -0.15 -0.04 0.93 1.00 3hriD1 ILE 263 HD13 -0.51 -0.02 -0.07 -0.04 0.88 0.23 3hriD1 THR 264 H 0.05 0.45 0.05 -0.55 8.28 8.28 3hriD1 THR 264 HA 0.04 -0.01 0.27 -0.75 4.39 3.94 3hriD1 THR 264 HB 0.02 0.10 0.09 -0.04 4.32 4.50 3hriD1 THR 264 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3hriD1 SER 265 H 0.02 0.33 -0.53 -0.55 8.46 7.73 3hriD1 SER 265 HA 0.02 0.05 0.49 -0.75 4.49 4.29 3hriD1 SER 265 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 3hriD1 SER 265 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 3hriD1 THR 266 H 0.02 0.56 -0.02 -0.55 8.28 8.29 3hriD1 THR 266 HA 0.03 0.06 0.60 -0.75 4.39 4.33 3hriD1 THR 266 HB 0.04 -0.10 0.08 -0.04 4.32 4.31 3hriD1 THR 266 HG23 0.01 0.09 0.14 -0.04 1.22 1.42 3hriD1 LEU 267 H 0.03 0.37 -0.30 -0.55 8.37 7.93 3hriD1 LEU 267 HA 0.01 0.04 0.39 -0.75 4.35 4.03 3hriD1 LEU 267 HB2 0.02 0.14 -0.03 -0.04 1.64 1.74 3hriD1 LEU 267 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.56 3hriD1 LEU 267 HG 0.01 0.10 -0.18 -0.04 1.64 1.52 3hriD1 LEU 267 HD13 0.06 -0.04 -0.19 -0.04 0.93 0.73 3hriD1 LEU 267 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 3hriD1 SER 268 H 0.02 0.26 -0.60 -0.55 8.46 7.60 3hriD1 SER 268 HA 0.00 0.11 0.73 -0.75 4.49 4.58 3hriD1 SER 268 HB2 0.01 -0.07 0.09 -0.04 3.95 3.94 3hriD1 SER 268 HB3 0.01 0.00 0.08 -0.04 3.93 3.99 3hriD1 LEU 269 H 0.05 0.31 -0.32 -0.55 8.37 7.86 3hriD1 LEU 269 HA 0.06 0.02 0.30 -0.75 4.35 3.98 3hriD1 LEU 269 HB2 0.14 0.10 0.12 -0.04 1.64 1.95 3hriD1 LEU 269 HB3 0.09 -0.13 -0.01 -0.04 1.64 1.55 3hriD1 LEU 269 HG 0.05 0.11 0.19 -0.04 1.64 1.95 3hriD1 LEU 269 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 3hriD1 LEU 269 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 3hriD1 LYS 270 H 0.09 0.10 0.17 -0.55 8.42 8.23 3hriD1 LYS 270 HA 0.17 0.16 0.85 -0.75 4.32 4.74 3hriD1 LYS 270 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 3hriD1 LYS 270 HB3 0.07 0.04 0.23 -0.04 1.79 2.08 3hriD1 THR 271 H 0.14 0.16 0.02 -0.55 8.28 8.06 3hriD1 THR 271 HA 0.10 0.21 0.61 -0.75 4.39 4.56 3hriD1 THR 271 HB 0.00 -0.11 0.10 -0.04 4.32 4.28 3hriD1 THR 271 HG23 0.06 0.04 -0.11 -0.04 1.22 1.17 3hriD1 ILE 272 H -0.14 0.23 0.13 -0.55 8.25 7.92 3hriD1 ILE 272 HA -0.58 0.12 0.34 -0.75 4.18 3.30 3hriD1 ILE 272 HB -0.12 0.02 0.12 -0.04 1.89 1.87 3hriD1 ILE 272 HG12 -0.51 0.01 -0.02 -0.04 1.49 0.94 3hriD1 ILE 272 HG13 -0.36 -0.02 0.01 -0.04 1.21 0.80 3hriD1 ILE 272 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.65 3hriD1 ILE 272 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.75 3hriD1 ASP 273 H -0.07 0.11 -0.07 -0.55 8.40 7.82 3hriD1 ASP 273 HA -0.04 0.09 0.38 -0.75 4.63 4.30 3hriD1 ASP 273 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.65 3hriD1 ASP 273 HB3 -0.02 0.09 0.00 -0.04 2.70 2.74 3hriD1 GLU 274 H -0.04 0.06 -0.45 -0.55 8.60 7.62 3hriD1 GLU 274 HA -0.01 0.11 0.33 -0.75 4.29 3.97 3hriD1 GLU 274 HB2 0.00 -0.13 0.07 -0.04 2.09 1.99 3hriD1 GLU 274 HB3 0.01 0.05 -0.05 -0.04 1.99 1.97 3hriD1 GLU 274 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3hriD1 GLU 274 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 3hriD1 ILE 275 H -0.11 0.23 -0.31 -0.55 8.25 7.51 3hriD1 ILE 275 HA -0.03 0.16 0.61 -0.75 4.18 4.16 3hriD1 ILE 275 HB -0.20 0.02 0.12 -0.04 1.89 1.79 3hriD1 ILE 275 HG12 -0.17 0.08 -0.04 -0.04 1.49 1.31 3hriD1 ILE 275 HG13 -0.21 -0.09 -0.06 -0.04 1.21 0.81 3hriD1 ILE 275 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.69 3hriD1 ILE 275 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 3hriD1 ALA 276 H -0.08 0.49 0.03 -0.55 8.40 8.29 3hriD1 ALA 276 HA -0.03 0.04 0.30 -0.75 4.34 3.89 3hriD1 ALA 276 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.33 3hriD1 GLN 277 H -0.03 0.53 -0.20 -0.55 8.47 8.23 3hriD1 GLN 277 HA -0.01 0.02 0.42 -0.75 4.36 4.03 3hriD1 GLN 277 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 3hriD1 GLN 277 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 3hriD1 GLN 277 HG2 -0.00 0.01 0.10 -0.04 2.40 2.46 3hriD1 GLN 277 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 3hriD1 GLN 277 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3hriD1 GLN 277 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 3hriD1 ARG 278 H -0.01 0.56 -0.44 -0.55 8.46 8.01 3hriD1 ARG 278 HA -0.01 0.09 0.54 -0.75 4.34 4.22 3hriD1 ARG 278 HB2 -0.02 0.08 -0.41 -0.04 1.90 1.51 3hriD1 ARG 278 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.70 3hriD1 ARG 278 HG2 -0.01 0.12 -0.02 -0.04 1.67 1.72 3hriD1 ARG 278 HG3 -0.00 0.12 -0.03 -0.04 1.67 1.71 3hriD1 ARG 278 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3hriD1 ARG 278 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 3hriD1 GLU 282 HA 0.02 -0.04 0.11 -0.75 4.29 3.63 3hriD1 HIS 283 H 0.12 0.21 0.23 -0.55 8.41 8.43 3hriD1 HIS 283 HA -0.00 0.18 0.79 -0.75 4.63 4.85 3hriD1 HIS 283 HB2 -0.00 0.17 0.12 -0.04 3.26 3.50 3hriD1 HIS 283 HB3 -0.01 -0.12 0.17 -0.04 3.20 3.20 3hriD1 HIS 283 HD2 -0.00 0.10 0.01 -0.04 6.97 7.04 3hriD1 HIS 283 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 3hriD1 GLU 284 H -0.40 0.26 0.16 -0.55 8.60 8.08 3hriD1 GLU 284 HA -0.01 0.09 0.35 -0.75 4.29 3.97 3hriD1 GLU 284 HB2 -0.12 0.03 0.18 -0.04 2.09 2.13 3hriD1 GLU 284 HB3 0.05 -0.00 0.00 -0.04 1.99 1.99 3hriD1 GLU 284 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.33 3hriD1 GLU 284 HG3 -0.10 0.06 0.10 -0.04 2.34 2.36 3hriD1 ALA 285 H 0.52 0.17 -0.26 -0.55 8.40 8.28 3hriD1 ALA 285 HA 0.08 0.01 0.25 -0.75 4.34 3.93 3hriD1 ALA 285 HB3 0.05 0.03 -0.05 -0.04 1.41 1.41 3hriD1 VAL 286 H 0.10 0.33 -0.13 -0.55 8.24 8.00 3hriD1 VAL 286 HA -0.01 0.06 0.84 -0.75 4.13 4.27 3hriD1 VAL 286 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 3hriD1 VAL 286 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3hriD1 VAL 286 HG23 0.04 0.07 -0.03 -0.04 0.95 0.99 3hriD1 ARG 287 H 0.06 0.61 -0.10 -0.55 8.46 8.48 3hriD1 ARG 287 HA 0.03 0.06 0.45 -0.75 4.34 4.13 3hriD1 GLU 288 H 0.05 0.56 -0.04 -0.55 8.60 8.63 3hriD1 GLU 288 HA 0.06 0.04 0.48 -0.75 4.29 4.12 3hriD1 GLU 288 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 3hriD1 GLU 288 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 3hriD1 GLU 288 HG2 0.04 -0.04 0.03 -0.04 2.34 2.34 3hriD1 GLU 288 HG3 0.04 0.24 0.04 -0.04 2.34 2.62 3hriD1 LEU 289 H 0.04 0.36 -0.16 -0.55 8.37 8.06 3hriD1 LEU 289 HA 0.08 -0.00 0.32 -0.75 4.35 4.00 3hriD1 LEU 289 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 3hriD1 LEU 289 HB3 0.02 -0.02 -0.02 -0.04 1.64 1.59 3hriD1 LEU 289 HG 0.02 0.00 0.11 -0.04 1.64 1.73 3hriD1 LEU 289 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 3hriD1 LEU 289 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 3hriD1 ARG 290 H 0.04 0.58 -0.27 -0.55 8.46 8.26 3hriD1 ARG 290 HA 0.06 -0.02 0.46 -0.75 4.34 4.08 3hriD1 ARG 290 HB2 0.03 0.17 0.10 -0.04 1.90 2.15 3hriD1 ARG 290 HB3 0.03 -0.02 -0.00 -0.04 1.80 1.77 3hriD1 ARG 290 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 3hriD1 ARG 290 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 3hriD1 ARG 290 HD2 0.01 0.05 -0.07 -0.04 3.22 3.17 3hriD1 ARG 290 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3hriD1 ASP 291 H 0.07 0.37 -0.34 -0.55 8.40 7.96 3hriD1 ASP 291 HA 0.04 0.05 0.53 -0.75 4.63 4.51 3hriD1 ASP 291 HB2 0.05 0.24 0.19 -0.04 2.71 3.15 3hriD1 ASP 291 HB3 0.08 -0.03 0.15 -0.04 2.70 2.86 3hriD1 PHE 292 H 0.21 0.86 0.07 -0.55 8.34 8.93 3hriD1 PHE 292 HA 0.01 -0.03 0.43 -0.75 4.62 4.28 3hriD1 PHE 292 HB2 0.01 -0.06 0.04 -0.04 3.15 3.11 3hriD1 PHE 292 HB3 0.03 0.13 0.20 -0.04 3.06 3.38 3hriD1 PHE 292 HD2 0.01 0.01 -0.12 -0.04 7.28 7.13 3hriD1 PHE 292 HE2 -0.08 0.03 -0.33 -0.04 7.38 6.96 3hriD1 PHE 292 HZ -0.15 0.05 -0.14 -0.04 7.32 7.03 3hriD1 ILE 293 H 0.28 0.84 0.02 -0.55 8.25 8.84 3hriD1 ILE 293 HA 0.07 -0.02 0.30 -0.75 4.18 3.79 3hriD1 ILE 293 HB 0.10 0.00 -0.01 -0.04 1.89 1.94 3hriD1 ILE 293 HG12 0.09 -0.09 0.01 -0.04 1.49 1.46 3hriD1 ILE 293 HG13 0.10 0.07 0.23 -0.04 1.21 1.57 3hriD1 ILE 293 HG23 0.24 0.00 -0.01 -0.04 0.93 1.12 3hriD1 ILE 293 HD13 0.05 -0.00 0.01 -0.04 0.88 0.90 3hriD1 THR 294 H 0.05 0.55 -0.16 -0.55 8.28 8.17 3hriD1 THR 294 HA 0.02 -0.02 0.33 -0.75 4.39 3.96 3hriD1 THR 294 HB 0.02 0.08 0.17 -0.04 4.32 4.55 3hriD1 THR 294 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 3hriD1 GLN 295 H -0.04 0.51 -0.38 -0.55 8.47 8.01 3hriD1 GLN 295 HA -0.03 0.02 0.39 -0.75 4.36 3.99 3hriD1 GLN 295 HB2 -0.12 0.11 0.21 -0.04 2.15 2.30 3hriD1 GLN 295 HB3 -0.09 -0.08 -0.02 -0.04 2.02 1.79 3hriD1 GLN 295 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 3hriD1 GLN 295 HG3 -0.01 0.15 0.03 -0.04 2.39 2.52 3hriD1 GLN 295 HE21 0.02 -0.19 -0.11 -0.04 6.97 6.64 3hriD1 GLN 295 HE22 0.02 0.06 -0.11 -0.04 7.69 7.63 3hriD1 ILE 296 H -0.28 0.76 0.11 -0.55 8.25 8.29 3hriD1 ILE 296 HA -0.10 0.03 0.37 -0.75 4.18 3.73 3hriD1 ILE 296 HB -0.18 0.08 0.05 -0.04 1.89 1.80 3hriD1 ILE 296 HG12 -0.77 -0.04 0.02 -0.04 1.49 0.66 3hriD1 ILE 296 HG13 -1.29 -0.04 -0.11 -0.04 1.21 -0.26 3hriD1 ILE 296 HG23 0.08 -0.03 -0.28 -0.04 0.93 0.65 3hriD1 ILE 296 HD13 -0.21 0.00 -0.07 -0.04 0.88 0.56 3hriD1 GLU 297 H -0.02 0.73 -0.18 -0.55 8.60 8.58 3hriD1 GLU 297 HA 0.04 -0.25 0.49 -0.75 4.29 3.82 3hriD1 GLU 297 HB2 0.02 0.20 0.10 -0.04 2.09 2.36 3hriD1 GLU 297 HB3 0.02 0.01 -0.04 -0.04 1.99 1.94 3hriD1 GLU 297 HG2 0.06 -0.09 0.07 -0.04 2.34 2.34 3hriD1 GLU 297 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 3hriD1 ALA 298 H -0.00 0.39 -0.24 -0.55 8.40 8.00 3hriD1 ALA 298 HA -0.02 0.02 0.48 -0.75 4.34 4.08 3hriD1 ALA 298 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 3hriD1 TYR 299 H 0.08 0.41 -0.09 -0.55 8.29 8.14 3hriD1 TYR 299 HA -0.11 0.05 0.41 -0.75 4.56 4.16 3hriD1 TYR 299 HB2 -0.07 -0.02 0.06 -0.04 3.06 3.00 3hriD1 TYR 299 HB3 -0.06 -0.02 0.11 -0.04 2.98 2.96 3hriD1 TYR 299 HD2 -0.14 -0.03 -0.13 -0.04 7.15 6.81 3hriD1 TYR 299 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.72 3hriD1 GLY 300 H -0.02 0.23 -0.18 -0.55 8.43 7.90 3hriD1 GLY 300 HA2 -0.13 0.06 0.25 -0.51 4.01 3.67 3hriD1 GLY 300 HA3 -0.36 0.21 0.87 -0.51 4.01 4.22 3hriD1 PHE 301 H 0.06 0.44 0.14 -0.55 8.34 8.43 3hriD1 PHE 301 HA -0.06 0.26 0.89 -0.75 4.62 4.95 3hriD1 PHE 301 HB2 -0.06 0.02 -0.01 -0.04 3.15 3.06 3hriD1 PHE 301 HB3 -0.10 -0.08 0.08 -0.04 3.06 2.92 3hriD1 PHE 301 HD2 -0.82 -0.05 -0.06 -0.04 7.28 6.31 3hriD1 PHE 301 HE2 -0.40 0.04 -0.09 -0.04 7.38 6.88 3hriD1 PHE 301 HZ -0.20 0.02 -0.16 -0.04 7.32 6.93 3hriD1 GLY 302 H 0.12 0.21 -0.11 -0.55 8.43 8.10 3hriD1 GLY 302 HA2 0.15 0.01 0.30 -0.51 4.01 3.96 3hriD1 GLY 302 HA3 0.12 0.08 0.29 -0.51 4.01 4.00 3hriD1 ASP 303 H 0.29 0.11 -0.33 -0.55 8.40 7.92 3hriD1 ASP 303 HA 0.15 0.13 0.44 -0.75 4.63 4.60 3hriD1 ASP 303 HB2 0.31 0.00 0.01 -0.04 2.71 2.99 3hriD1 ASP 303 HB3 0.09 0.02 0.14 -0.04 2.70 2.90 3hriD1 TRP 304 H 0.50 0.49 -0.52 -0.55 7.97 7.89 3hriD1 TRP 304 HA 0.05 0.27 0.99 -0.75 4.62 5.17 3hriD1 TRP 304 HB2 0.13 0.14 0.08 -0.04 3.23 3.54 3hriD1 TRP 304 HB3 -0.02 -0.12 -0.03 -0.04 3.23 3.02 3hriD1 TRP 304 HD1 0.23 -0.17 -0.30 -0.04 7.22 6.94 3hriD1 TRP 304 HE1 0.22 -0.01 -0.04 -0.04 10.20 10.33 3hriD1 TRP 304 HE3 -0.12 -0.07 -0.16 -0.04 7.59 7.19 3hriD1 TRP 304 HZ2 0.16 0.02 -0.02 -0.04 7.44 7.56 3hriD1 TRP 304 HZ3 -0.04 -0.06 -0.18 -0.04 7.13 6.80 3hriD1 TRP 304 HH2 0.06 0.24 -0.33 -0.04 7.19 7.12 3hriD1 VAL 305 H 0.29 0.17 0.09 -0.55 8.24 8.24 3hriD1 VAL 305 HA 0.25 0.20 0.87 -0.75 4.13 4.69 3hriD1 VAL 305 HB 0.28 -0.04 0.06 -0.04 2.12 2.38 3hriD1 VAL 305 HG13 0.23 -0.01 -0.07 -0.04 0.97 1.08 3hriD1 VAL 305 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.04 3hriD1 ILE 306 H 0.20 0.48 0.29 -0.55 8.25 8.67 3hriD1 ILE 306 HA 0.17 0.05 0.52 -0.75 4.18 4.15 3hriD1 ILE 306 HB 0.21 0.12 -0.33 -0.04 1.89 1.85 3hriD1 ILE 306 HG12 0.10 0.06 0.07 -0.04 1.49 1.68 3hriD1 ILE 306 HG13 0.13 0.01 0.14 -0.04 1.21 1.44 3hriD1 ILE 306 HG23 0.09 -0.00 -0.28 -0.04 0.93 0.69 3hriD1 ILE 306 HD13 0.12 0.00 -0.04 -0.04 0.88 0.92 3hriD1 PHE 307 H 0.23 0.15 0.16 -0.55 8.34 8.33 3hriD1 PHE 307 HA 0.02 0.14 1.00 -0.75 4.62 5.02 3hriD1 PHE 307 HB2 0.04 -0.06 0.02 -0.04 3.15 3.11 3hriD1 PHE 307 HB3 0.03 -0.02 0.01 -0.04 3.06 3.03 3hriD1 PHE 307 HD2 -0.01 -0.06 -0.40 -0.04 7.28 6.77 3hriD1 PHE 307 HE2 -0.02 -0.01 -0.18 -0.04 7.38 7.13 3hriD1 PHE 307 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 3hriD1 ASP 308 H -1.09 0.78 0.32 -0.55 8.40 7.87 3hriD1 ASP 308 HA -0.36 0.16 0.78 -0.75 4.63 4.45 3hriD1 ASP 308 HB2 -0.26 0.04 -0.34 -0.04 2.71 2.11 3hriD1 ASP 308 HB3 -0.31 -0.08 0.01 -0.04 2.70 2.28 3hriD1 ALA 309 H -0.25 0.52 0.19 -0.55 8.40 8.32 3hriD1 ALA 309 HA -0.24 -0.01 0.54 -0.75 4.34 3.87 3hriD1 ALA 309 HB3 0.06 -0.02 0.12 -0.04 1.41 1.54 3hriD1 SER 310 H -0.16 0.07 -0.25 -0.55 8.46 7.58 3hriD1 SER 310 HA -0.06 0.11 0.28 -0.75 4.49 4.08 3hriD1 SER 310 HB2 -0.07 -0.02 0.07 -0.04 3.95 3.89 3hriD1 SER 310 HB3 -0.05 0.19 0.08 -0.04 3.93 4.11 3hriD1 VAL 311 H -0.17 0.23 -0.60 -0.55 8.24 7.15 3hriD1 VAL 311 HA -0.09 0.03 0.51 -0.75 4.13 3.83 3hriD1 VAL 311 HB -0.15 0.07 -0.04 -0.04 2.12 1.96 3hriD1 VAL 311 HG13 -0.09 -0.02 -0.27 -0.04 0.97 0.54 3hriD1 VAL 311 HG23 -0.17 -0.01 -0.14 -0.04 0.95 0.59 3hriD1 VAL 312 H -0.04 0.25 0.14 -0.55 8.24 8.04 3hriD1 VAL 312 HA 0.01 0.15 0.68 -0.75 4.13 4.21 3hriD1 VAL 312 HB -0.01 -0.13 0.03 -0.04 2.12 1.96 3hriD1 VAL 312 HG13 -0.01 0.01 -0.37 -0.04 0.97 0.56 3hriD1 VAL 312 HG23 -0.03 0.10 -0.14 -0.04 0.95 0.83 3hriD1 ARG 313 H -0.00 0.14 -0.15 -0.55 8.46 7.90 3hriD1 ARG 313 HA 0.01 0.11 0.44 -0.75 4.34 4.14 3hriD1 ARG 313 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 3hriD1 ARG 313 HB3 0.02 0.01 0.13 -0.04 1.80 1.93 3hriD1 ARG 313 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 3hriD1 ARG 313 HG3 0.02 0.02 -0.18 -0.04 1.67 1.49 3hriD1 ARG 313 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 3hriD1 ARG 313 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3hriD1 GLY 314 H 0.02 0.26 0.30 -0.55 8.43 8.47 3hriD1 GLY 314 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 3hriD1 GLY 314 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 3hriD1 LEU 315 H 0.07 0.33 -0.18 -0.55 8.37 8.04 3hriD1 LEU 315 HA 0.33 0.09 0.04 -0.75 4.35 4.06 3hriD1 LEU 315 HB2 0.08 -0.03 -0.11 -0.04 1.64 1.54 3hriD1 LEU 315 HB3 0.06 0.04 0.02 -0.04 1.64 1.71 3hriD1 LEU 315 HG 0.12 -0.03 -0.04 -0.04 1.64 1.65 3hriD1 LEU 315 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 3hriD1 LEU 315 HD23 0.09 0.01 -0.15 -0.04 0.89 0.79 3hriD1 ALA 316 H 0.05 0.06 -0.28 -0.55 8.40 7.69 3hriD1 ALA 316 HA 0.07 0.06 0.40 -0.75 4.34 4.12 3hriD1 ALA 316 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.33 3hriD1 TYR 317 H 0.10 0.17 -0.41 -0.55 8.29 7.59 3hriD1 TYR 317 HA -0.09 0.08 0.24 -0.75 4.56 4.03 3hriD1 TYR 317 HB2 -0.13 -0.01 0.01 -0.04 3.06 2.88 3hriD1 TYR 317 HB3 -0.23 0.09 0.06 -0.04 2.98 2.86 3hriD1 TYR 317 HD2 -0.57 0.10 -0.09 -0.04 7.15 6.55 3hriD1 TYR 317 HE2 -0.18 -0.02 -0.09 -0.04 6.85 6.52 3hriD1 TYR 318 H 0.10 0.26 -0.54 -0.55 8.29 7.56 3hriD1 TYR 318 HA -0.02 0.04 0.69 -0.75 4.56 4.51 3hriD1 TYR 318 HB2 0.05 0.09 -0.01 -0.04 3.06 3.15 3hriD1 TYR 318 HB3 0.01 -0.12 0.08 -0.04 2.98 2.91 3hriD1 TYR 318 HD2 0.06 -0.04 -0.38 -0.04 7.15 6.75 3hriD1 TYR 318 HE2 0.17 0.11 -0.14 -0.04 6.85 6.96 3hriD1 THR 319 H 0.17 0.79 0.49 -0.55 8.28 9.18 3hriD1 THR 319 HA 0.07 0.31 1.01 -0.75 4.39 5.03 3hriD1 THR 319 HB 0.06 -0.08 0.07 -0.04 4.32 4.33 3hriD1 THR 319 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 3hriD1 GLY 320 H 0.05 0.23 0.20 -0.55 8.43 8.36 3hriD1 GLY 320 HA2 0.03 0.11 0.90 -0.51 4.01 4.54 3hriD1 GLY 320 HA3 0.02 -0.02 0.43 -0.51 4.01 3.93 3hriD1 ILE 321 H -0.01 0.10 0.26 -0.55 8.25 8.05 3hriD1 ILE 321 HA -0.05 0.18 0.71 -0.75 4.18 4.26 3hriD1 ILE 321 HB -0.05 -0.08 0.21 -0.04 1.89 1.92 3hriD1 ILE 321 HG12 -0.09 0.06 0.09 -0.04 1.49 1.51 3hriD1 ILE 321 HG13 -0.03 -0.09 0.15 -0.04 1.21 1.19 3hriD1 ILE 321 HG23 -0.24 0.04 -0.06 -0.04 0.93 0.63 3hriD1 ILE 321 HD13 -0.20 -0.01 -0.03 -0.04 0.88 0.61 3hriD1 VAL 322 H -0.09 0.67 0.47 -0.55 8.24 8.73 3hriD1 VAL 322 HA -0.34 0.09 0.95 -0.75 4.13 4.08 3hriD1 VAL 322 HB -0.50 0.18 0.19 -0.04 2.12 1.95 3hriD1 VAL 322 HG13 -0.31 -0.01 -0.12 -0.04 0.97 0.50 3hriD1 VAL 322 HG23 -0.10 -0.03 -0.17 -0.04 0.95 0.60 3hriD1 PHE 323 H -0.59 0.66 0.32 -0.55 8.34 8.17 3hriD1 PHE 323 HA -0.12 0.29 0.84 -0.75 4.62 4.87 3hriD1 PHE 323 HB2 -0.06 -0.00 0.07 -0.04 3.15 3.12 3hriD1 PHE 323 HB3 -0.14 -0.00 -0.11 -0.04 3.06 2.77 3hriD1 PHE 323 HD2 -0.15 -0.04 -0.34 -0.04 7.28 6.72 3hriD1 PHE 323 HE2 -0.21 -0.01 -0.26 -0.04 7.38 6.86 3hriD1 PHE 323 HZ 0.15 0.01 -0.29 -0.04 7.32 7.14 3hriD1 GLU 324 H 0.16 0.34 0.14 -0.55 8.60 8.69 3hriD1 GLU 324 HA -0.04 0.29 1.02 -0.75 4.29 4.80 3hriD1 GLU 324 HB2 -0.07 0.05 -0.17 -0.04 2.09 1.85 3hriD1 GLU 324 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.86 3hriD1 GLU 324 HG2 0.02 0.12 -0.21 -0.04 2.34 2.23 3hriD1 GLU 324 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 3hriD1 GLY 325 H 0.00 0.46 0.36 -0.55 8.43 8.70 3hriD1 GLY 325 HA2 0.15 0.30 0.85 -0.51 4.01 4.81 3hriD1 GLY 325 HA3 -0.01 -0.09 0.46 -0.51 4.01 3.86 3hriD1 PHE 326 H 0.04 0.65 0.42 -0.55 8.34 8.90 3hriD1 PHE 326 HA 0.01 -0.00 0.61 -0.75 4.62 4.48 3hriD1 PHE 326 HB2 0.01 0.07 -0.01 -0.04 3.15 3.17 3hriD1 PHE 326 HB3 -0.01 0.05 -0.30 -0.04 3.06 2.77 3hriD1 PHE 326 HD2 0.00 0.10 -0.21 -0.04 7.28 7.13 3hriD1 PHE 326 HE2 0.01 -0.01 -0.34 -0.04 7.38 7.00 3hriD1 PHE 326 HZ 0.00 0.05 -0.20 -0.04 7.32 7.13 3hriD1 ASP 327 H 0.13 0.17 0.13 -0.55 8.40 8.29 3hriD1 ASP 327 HA -0.12 0.23 0.78 -0.75 4.63 4.77 3hriD1 ASP 327 HB2 0.11 0.09 0.13 -0.04 2.71 3.00 3hriD1 ASP 327 HB3 0.17 0.01 0.11 -0.04 2.70 2.96 3hriD1 ARG 328 H -0.15 0.67 0.32 -0.55 8.46 8.75 3hriD1 ARG 328 HA 0.03 0.08 0.17 -0.75 4.34 3.86 3hriD1 ARG 328 HB2 -0.10 0.11 0.07 -0.04 1.90 1.94 3hriD1 ARG 328 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.71 3hriD1 ARG 328 HG2 -0.57 -0.10 -0.30 -0.04 1.67 0.66 3hriD1 ARG 328 HG3 -0.31 0.04 -0.59 -0.04 1.67 0.76 3hriD1 ARG 328 HD2 -0.26 0.41 -0.12 -0.04 3.22 3.21 3hriD1 ARG 328 HD3 -0.12 -0.10 -0.03 -0.04 3.22 2.93 3hriD1 ASP 329 H -0.00 0.02 -0.13 -0.55 8.40 7.74 3hriD1 ASP 329 HA 0.00 0.18 0.59 -0.75 4.63 4.64 3hriD1 ASP 329 HB2 -0.01 -0.10 0.02 -0.04 2.71 2.57 3hriD1 ASP 329 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 3hriD1 GLY 330 H 0.05 0.20 -0.35 -0.55 8.43 7.78 3hriD1 GLY 330 HA2 0.06 0.08 0.22 -0.51 4.01 3.87 3hriD1 GLY 330 HA3 0.01 0.11 0.27 -0.51 4.01 3.90 3hriD1 ASN 331 H -0.09 -0.07 -0.07 -0.55 8.53 7.75 3hriD1 ASN 331 HA -0.22 0.23 0.57 -0.75 4.76 4.59 3hriD1 ASN 331 HB2 -0.68 -0.08 -0.02 -0.04 2.88 2.06 3hriD1 ASN 331 HB3 -0.70 0.01 -0.00 -0.04 2.79 2.06 3hriD1 ASN 331 HD21 -0.08 0.05 -0.07 -0.04 7.03 6.89 3hriD1 ASN 331 HD22 -0.14 -0.05 -0.06 -0.04 7.74 7.44 3hriD1 PHE 332 H 0.02 0.01 0.04 -0.55 8.34 7.86 3hriD1 PHE 332 HA 0.01 0.20 0.88 -0.75 4.62 4.95 3hriD1 PHE 332 HB2 0.02 -0.03 0.01 -0.04 3.15 3.10 3hriD1 PHE 332 HB3 0.02 -0.01 0.04 -0.04 3.06 3.06 3hriD1 PHE 332 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 3hriD1 PHE 332 HE2 0.01 0.02 -0.07 -0.04 7.38 7.29 3hriD1 PHE 332 HZ 0.01 0.06 -0.11 -0.04 7.32 7.24 3hriD1 ARG 333 H 0.18 0.05 0.09 -0.55 8.46 8.23 3hriD1 ARG 333 HA 0.06 0.15 0.50 -0.75 4.34 4.30 3hriD1 ALA 334 H 0.02 0.08 0.09 -0.55 8.40 8.04 3hriD1 ALA 334 HA 0.05 0.18 0.34 -0.75 4.34 4.15 3hriD1 ALA 334 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 3hriD1 LEU 335 H 0.00 0.47 0.03 -0.55 8.37 8.33 3hriD1 LEU 335 HA -0.11 0.00 0.51 -0.75 4.35 3.99 3hriD1 LEU 335 HB2 -0.08 -0.11 -0.04 -0.04 1.64 1.37 3hriD1 LEU 335 HB3 -0.32 0.04 -0.04 -0.04 1.64 1.28 3hriD1 LEU 335 HG -0.05 -0.03 -0.09 -0.04 1.64 1.43 3hriD1 LEU 335 HD13 0.02 0.00 -0.17 -0.04 0.93 0.74 3hriD1 LEU 335 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3hriD1 CYS 336 H -0.16 0.14 0.26 -0.55 8.50 8.19 3hriD1 CYS 336 HA -0.17 0.16 0.92 -0.75 4.58 4.73 3hriD1 CYS 336 HB2 -0.12 0.24 0.10 -0.04 2.97 3.15 3hriD1 CYS 336 HB3 -1.02 -0.01 -0.09 -0.04 2.97 1.81 3hriD1 GLY 337 H -0.00 0.58 0.38 -0.55 8.43 8.84 3hriD1 GLY 337 HA2 -0.18 0.24 1.04 -0.51 4.01 4.60 3hriD1 GLY 337 HA3 -0.06 0.01 0.40 -0.51 4.01 3.85 3hriD1 GLY 338 H -0.59 0.65 0.42 -0.55 8.43 8.36 3hriD1 GLY 338 HA2 -0.04 0.06 0.60 -0.51 4.01 4.13 3hriD1 GLY 338 HA3 -0.51 0.06 0.57 -0.51 4.01 3.62 3hriD1 GLY 339 H -0.26 0.62 0.43 -0.55 8.43 8.67 3hriD1 GLY 339 HA2 -0.31 0.06 0.48 -0.51 4.01 3.73 3hriD1 GLY 339 HA3 -1.10 0.09 0.61 -0.51 4.01 3.11 3hriD1 ARG 340 H -0.13 0.52 0.31 -0.55 8.46 8.60 3hriD1 ARG 340 HA -0.22 0.22 1.10 -0.75 4.34 4.68 3hriD1 ARG 340 HB2 -0.03 0.04 0.20 -0.04 1.90 2.07 3hriD1 ARG 340 HB3 -0.02 -0.16 0.32 -0.04 1.80 1.90 3hriD1 ARG 340 HG2 0.02 -0.22 -0.07 -0.04 1.67 1.35 3hriD1 ARG 340 HG3 -0.02 0.23 0.03 -0.04 1.67 1.87 3hriD1 ARG 340 HD2 0.01 -0.07 0.07 -0.04 3.22 3.19 3hriD1 ARG 340 HD3 0.02 -0.02 0.02 -0.04 3.22 3.19 3hriD1 TYR 341 H -0.40 0.45 0.13 -0.55 8.29 7.92 3hriD1 TYR 341 HA -0.01 0.05 0.86 -0.75 4.56 4.71 3hriD1 TYR 341 HB2 -0.23 -0.03 0.06 -0.04 3.06 2.82 3hriD1 TYR 341 HB3 -0.29 0.23 0.08 -0.04 2.98 2.96 3hriD1 TYR 341 HD2 -0.12 -0.00 -0.02 -0.04 7.15 6.97 3hriD1 TYR 341 HE2 0.15 0.01 -0.10 -0.04 6.85 6.87 3hriD1 ASP 342 H 0.06 0.18 0.06 -0.55 8.40 8.16 3hriD1 ASP 342 HA 0.05 0.07 0.59 -0.75 4.63 4.59 3hriD1 ASP 342 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 3hriD1 ASP 342 HB3 0.02 0.03 0.01 -0.04 2.70 2.73 3hriD1 ASN 343 H 0.03 0.10 -0.25 -0.55 8.53 7.87 3hriD1 ASN 343 HA -0.00 0.11 0.57 -0.75 4.76 4.68 3hriD1 ASN 343 HB2 -0.03 0.11 -0.01 -0.04 2.88 2.90 3hriD1 ASN 343 HB3 -0.03 0.05 0.12 -0.04 2.79 2.89 3hriD1 ASN 343 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 3hriD1 ASN 343 HD22 -0.01 0.08 -0.01 -0.04 7.74 7.76 3hriD1 LEU 344 H 0.04 0.28 -0.65 -0.55 8.37 7.49 3hriD1 LEU 344 HA -0.11 0.12 0.25 -0.75 4.35 3.85 3hriD1 LEU 344 HB2 -0.11 0.05 0.08 -0.04 1.64 1.62 3hriD1 LEU 344 HB3 0.04 0.02 0.13 -0.04 1.64 1.78 3hriD1 LEU 344 HG -0.05 0.01 -0.27 -0.04 1.64 1.29 3hriD1 LEU 344 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.45 3hriD1 LEU 344 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3hriD1 LEU 345 H 0.02 0.16 -0.03 -0.55 8.37 7.97 3hriD1 LEU 345 HA 0.09 0.11 0.26 -0.75 4.35 4.06 3hriD1 LEU 345 HB2 -0.00 0.01 0.05 -0.04 1.64 1.65 3hriD1 LEU 345 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.63 3hriD1 LEU 345 HG -0.02 0.02 0.03 -0.04 1.64 1.63 3hriD1 LEU 345 HD13 -0.08 0.02 -0.07 -0.04 0.93 0.76 3hriD1 LEU 345 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 3hriD1 THR 346 H 0.01 0.03 -0.25 -0.55 8.28 7.52 3hriD1 THR 346 HA 0.00 0.19 0.30 -0.75 4.39 4.13 3hriD1 THR 346 HB -0.01 0.08 -0.07 -0.04 4.32 4.27 3hriD1 THR 346 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.05 3hriD1 THR 347 H -0.03 0.32 -0.38 -0.55 8.28 7.64 3hriD1 THR 347 HA -0.12 0.01 0.38 -0.75 4.39 3.91 3hriD1 THR 347 HB -0.11 0.29 0.16 -0.04 4.32 4.62 3hriD1 THR 347 HG23 -0.58 -0.02 -0.15 -0.04 1.22 0.44 3hriD1 TYR 348 H 0.13 0.24 -0.29 -0.55 8.29 7.81 3hriD1 TYR 348 HA -0.04 0.08 0.44 -0.75 4.56 4.28 3hriD1 TYR 348 HB2 -0.05 0.04 0.05 -0.04 3.06 3.06 3hriD1 TYR 348 HB3 -0.05 -0.05 0.12 -0.04 2.98 2.96 3hriD1 TYR 348 HD2 -0.07 0.11 0.02 -0.04 7.15 7.16 3hriD1 TYR 348 HE2 -0.10 0.15 0.03 -0.04 6.85 6.88 3hriD1 GLY 349 H -0.02 0.56 -0.83 -0.55 8.43 7.60 3hriD1 GLY 349 HA2 -0.01 0.02 0.22 -0.51 4.01 3.72 3hriD1 GLY 349 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 3hriD1 SER 350 H 0.02 0.29 -0.08 -0.55 8.46 8.14 3hriD1 SER 350 HA 0.00 0.09 0.33 -0.75 4.49 4.16 3hriD1 SER 350 HB2 0.01 0.07 -0.31 -0.04 3.95 3.68 3hriD1 SER 350 HB3 0.00 -0.20 -0.56 -0.04 3.93 3.13 3hriD1 PRO 351 HA -0.01 0.11 0.58 -0.51 4.44 4.61 3hriD1 PRO 351 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 3hriD1 PRO 351 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3hriD1 PRO 351 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 3hriD1 PRO 351 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 3hriD1 PRO 351 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 3hriD1 PRO 351 HD3 -0.00 0.26 0.23 -0.04 3.65 4.10 3hriD1 THR 352 H -0.01 0.15 -0.09 -0.55 8.28 7.78 3hriD1 THR 352 HA -0.01 0.11 0.80 -0.75 4.39 4.54 3hriD1 THR 352 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 3hriD1 THR 352 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 3hriD1 ALA 353 H -0.01 0.11 0.08 -0.55 8.40 8.03 3hriD1 ALA 353 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 3hriD1 ALA 353 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3hriD1 VAL 354 H -0.00 0.21 0.14 -0.55 8.24 8.05 3hriD1 VAL 354 HA -0.02 0.16 0.56 -0.75 4.13 4.08 3hriD1 VAL 354 HB -0.03 -0.11 0.04 -0.04 2.12 1.98 3hriD1 VAL 354 HG13 -0.06 0.02 -0.16 -0.04 0.97 0.73 3hriD1 VAL 354 HG23 -0.04 0.06 -0.24 -0.04 0.95 0.69 3hriD1 PRO 355 HA 0.01 -0.03 0.37 -0.51 4.44 4.28 3hriD1 PRO 355 HB2 -0.00 0.15 -0.31 -0.04 2.28 2.07 3hriD1 PRO 355 HB3 0.00 0.04 -0.02 -0.04 2.02 1.99 3hriD1 PRO 355 HG2 -0.02 -0.19 -0.13 -0.04 2.03 1.65 3hriD1 PRO 355 HG3 -0.01 0.07 -0.18 -0.04 2.03 1.87 3hriD1 PRO 355 HD2 -0.02 0.18 0.14 -0.04 3.68 3.94 3hriD1 PRO 355 HD3 -0.01 0.16 0.05 -0.04 3.65 3.81 3hriD1 CYS 356 H 0.02 0.14 0.18 -0.55 8.50 8.29 3hriD1 CYS 356 HA 0.00 0.27 1.09 -0.75 4.58 5.20 3hriD1 CYS 356 HB2 0.19 0.15 0.19 -0.04 2.97 3.46 3hriD1 CYS 356 HB3 0.26 -0.05 0.01 -0.04 2.97 3.15 3hriD1 VAL 357 H -0.02 0.81 0.44 -0.55 8.24 8.92 3hriD1 VAL 357 HA -0.34 0.11 0.67 -0.75 4.13 3.82 3hriD1 VAL 357 HB 0.04 -0.00 -0.01 -0.04 2.12 2.10 3hriD1 VAL 357 HG13 0.08 -0.00 -0.16 -0.04 0.97 0.84 3hriD1 VAL 357 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.71 3hriD1 GLY 358 H -0.20 0.52 0.38 -0.55 8.43 8.58 3hriD1 GLY 358 HA2 0.07 0.24 0.60 -0.51 4.01 4.41 3hriD1 GLY 358 HA3 0.07 0.01 0.56 -0.51 4.01 4.15 3hriD1 PHE 359 H -0.34 0.50 0.34 -0.55 8.34 8.29 3hriD1 PHE 359 HA -0.03 0.14 1.05 -0.75 4.62 5.02 3hriD1 PHE 359 HB2 -0.08 0.12 -0.16 -0.04 3.15 2.99 3hriD1 PHE 359 HB3 0.06 -0.11 -0.23 -0.04 3.06 2.73 3hriD1 PHE 359 HD2 0.03 -0.02 -0.40 -0.04 7.28 6.85 3hriD1 PHE 359 HE2 -0.47 -0.00 -0.09 -0.04 7.38 6.78 3hriD1 PHE 359 HZ -1.24 0.01 -0.12 -0.04 7.32 5.93 3hriD1 GLY 360 H 0.16 0.64 0.41 -0.55 8.43 9.09 3hriD1 GLY 360 HA2 0.02 0.27 0.83 -0.51 4.01 4.61 3hriD1 GLY 360 HA3 0.11 -0.04 0.33 -0.51 4.01 3.89 3hriD1 PHE 361 H 0.20 0.32 0.02 -0.55 8.34 8.32 3hriD1 PHE 361 HA 0.14 0.09 0.93 -0.75 4.62 5.02 3hriD1 PHE 361 HB2 0.26 0.05 -0.08 -0.04 3.15 3.34 3hriD1 PHE 361 HB3 0.10 -0.07 0.26 -0.04 3.06 3.30 3hriD1 PHE 361 HD2 0.18 0.09 -0.17 -0.04 7.28 7.34 3hriD1 PHE 361 HE2 0.22 0.00 -0.06 -0.04 7.38 7.50 3hriD1 PHE 361 HZ 0.21 -0.01 -0.11 -0.04 7.32 7.38 3hriD1 GLY 362 H 0.07 0.28 0.20 -0.55 8.43 8.43 3hriD1 GLY 362 HA2 0.27 0.16 0.50 -0.51 4.01 4.44 3hriD1 GLY 362 HA3 0.14 -0.04 0.43 -0.51 4.01 4.04 3hriD1 ASP 363 H 0.33 0.32 0.31 -0.55 8.40 8.81 3hriD1 ASP 363 HA 0.44 0.24 0.84 -0.75 4.63 5.40 3hriD1 ASP 363 HB2 0.48 0.05 0.14 -0.04 2.71 3.34 3hriD1 ASP 363 HB3 0.51 0.05 -0.02 -0.04 2.70 3.21 3hriD1 CYS 364 H 0.17 0.03 0.05 -0.55 8.50 8.20 3hriD1 CYS 364 HA 0.11 0.00 0.77 -0.75 4.58 4.70 3hriD1 CYS 364 HB2 0.05 0.00 0.21 -0.04 2.97 3.19 3hriD1 CYS 364 HB3 0.04 0.00 0.06 -0.04 2.97 3.03 3hriD1 VAL 365 H 0.04 0.17 0.06 -0.55 8.24 7.96 3hriD1 VAL 365 HA -0.07 0.07 0.25 -0.75 4.13 3.63 3hriD1 VAL 365 HB -0.01 0.09 0.07 -0.04 2.12 2.22 3hriD1 VAL 365 HG13 -0.07 0.05 -0.31 -0.04 0.97 0.59 3hriD1 VAL 365 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 3hriD1 ILE 366 H 0.09 0.14 -0.36 -0.55 8.25 7.57 3hriD1 ILE 366 HA 0.03 0.03 0.22 -0.75 4.18 3.71 3hriD1 ILE 366 HB 0.23 0.08 -0.17 -0.04 1.89 1.99 3hriD1 ILE 366 HG12 0.30 -0.18 -0.18 -0.04 1.49 1.38 3hriD1 ILE 366 HG13 0.77 0.14 0.00 -0.04 1.21 2.08 3hriD1 ILE 366 HG23 0.33 0.00 -0.03 -0.04 0.93 1.19 3hriD1 ILE 366 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 3hriD1 VAL 367 H 0.06 0.22 -0.52 -0.55 8.24 7.46 3hriD1 VAL 367 HA 0.03 0.06 0.46 -0.75 4.13 3.93 3hriD1 VAL 367 HB 0.04 0.25 0.22 -0.04 2.12 2.59 3hriD1 VAL 367 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3hriD1 VAL 367 HG23 0.09 0.00 0.07 -0.04 0.95 1.07 3hriD1 GLU 368 H -0.10 0.33 -0.03 -0.55 8.60 8.25 3hriD1 GLU 368 HA -0.08 0.04 0.36 -0.75 4.29 3.85 3hriD1 GLU 368 HB2 -0.54 0.09 0.12 -0.04 2.09 1.71 3hriD1 GLU 368 HB3 -0.26 -0.00 -0.01 -0.04 1.99 1.67 3hriD1 GLU 368 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3hriD1 GLU 368 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 3hriD1 LEU 369 H -0.42 0.55 -0.28 -0.55 8.37 7.66 3hriD1 LEU 369 HA -0.34 -0.00 0.44 -0.75 4.35 3.69 3hriD1 LEU 369 HB2 -0.39 0.00 0.03 -0.04 1.64 1.25 3hriD1 LEU 369 HB3 -0.13 0.18 0.11 -0.04 1.64 1.77 3hriD1 LEU 369 HG -0.00 0.01 -0.23 -0.04 1.64 1.37 3hriD1 LEU 369 HD13 0.15 -0.02 0.00 -0.04 0.93 1.02 3hriD1 LEU 369 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 3hriD1 LEU 370 H -0.05 0.70 0.03 -0.55 8.37 8.51 3hriD1 LEU 370 HA 0.02 -0.04 0.38 -0.75 4.35 3.97 3hriD1 LEU 370 HB2 0.03 0.10 0.18 -0.04 1.64 1.90 3hriD1 LEU 370 HB3 0.04 -0.05 -0.06 -0.04 1.64 1.53 3hriD1 LEU 370 HG 0.06 0.06 0.08 -0.04 1.64 1.80 3hriD1 LEU 370 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.92 3hriD1 LEU 370 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 3hriD1 ASN 371 H -0.03 0.69 -0.32 -0.55 8.53 8.32 3hriD1 ASN 371 HA 0.00 -0.05 0.47 -0.75 4.76 4.43 3hriD1 ASN 371 HB2 -0.01 0.05 0.06 -0.04 2.88 2.95 3hriD1 ASN 371 HB3 0.01 0.15 0.12 -0.04 2.79 3.02 3hriD1 ASN 371 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 3hriD1 ASN 371 HD22 0.04 0.03 -0.08 -0.04 7.74 7.69 3hriD1 GLU 372 H 0.04 0.55 0.02 -0.55 8.60 8.66 3hriD1 GLU 372 HA 0.09 0.06 0.54 -0.75 4.29 4.22 3hriD1 LYS 373 H 0.05 0.71 -0.19 -0.55 8.42 8.43 3hriD1 LYS 373 HA 0.03 0.08 0.42 -0.75 4.32 4.10 3hriD1 LYS 374 H 0.03 0.25 -0.68 -0.55 8.42 7.46 3hriD1 LYS 374 HA 0.01 0.20 0.16 -0.75 4.32 3.93 3hriD1 LYS 374 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 3hriD1 LYS 374 HB3 0.01 0.10 0.12 -0.04 1.79 1.98 3hriD1 LYS 374 HG2 0.01 0.11 0.05 -0.04 1.46 1.59 3hriD1 LYS 374 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 3hriD1 LYS 374 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 3hriD1 LYS 374 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 3hriD1 LYS 374 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 3hriD1 LYS 374 HE3 0.01 0.01 0.06 -0.04 2.99 3.04 3hriD1 LEU 375 H 0.01 0.75 0.25 -0.55 8.37 8.84 3hriD1 LEU 375 HA 0.02 0.24 0.90 -0.75 4.35 4.76 3hriD1 LEU 375 HB2 0.04 -0.05 0.11 -0.04 1.64 1.70 3hriD1 LEU 375 HB3 0.06 0.25 0.22 -0.04 1.64 2.12 3hriD1 LEU 375 HG 0.03 -0.37 -0.10 -0.04 1.64 1.16 3hriD1 LEU 375 HD13 0.05 -0.00 -0.16 -0.04 0.93 0.78 3hriD1 LEU 375 HD23 0.03 0.07 -0.12 -0.04 0.89 0.83 3hriD1 LEU 376 H -0.01 0.00 -0.07 -0.55 8.37 7.74 3hriD1 LEU 376 HA -0.06 0.12 0.45 -0.75 4.35 4.10 3hriD1 LEU 376 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.57 3hriD1 LEU 376 HB3 -0.08 0.10 -0.01 -0.04 1.64 1.61 3hriD1 LEU 376 HG -0.01 -0.14 -0.31 -0.04 1.64 1.15 3hriD1 LEU 376 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 3hriD1 LEU 376 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3hriD1 PRO 377 HA -0.14 0.09 0.40 -0.51 4.44 4.29 3hriD1 PRO 377 HB2 -0.32 0.03 -0.11 -0.04 2.28 1.84 3hriD1 PRO 377 HB3 -0.30 0.09 0.07 -0.04 2.02 1.84 3hriD1 PRO 377 HG2 -0.74 -0.05 -0.03 -0.04 2.03 1.17 3hriD1 PRO 377 HG3 -2.27 0.05 0.04 -0.04 2.03 -0.18 3hriD1 PRO 377 HD2 -0.40 -0.02 0.21 -0.04 3.68 3.43 3hriD1 PRO 377 HD3 -0.41 0.28 0.28 -0.04 3.65 3.76 3hriD1 GLU 378 H -0.11 0.17 0.11 -0.55 8.60 8.22 3hriD1 GLU 378 HA -0.17 0.11 0.80 -0.75 4.29 4.28 3hriD1 GLU 378 HB2 -0.04 -0.01 0.18 -0.04 2.09 2.18 3hriD1 GLU 378 HB3 -0.07 0.03 0.00 -0.04 1.99 1.91 3hriD1 GLU 378 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.20 3hriD1 GLU 378 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 3hriD1 LEU 379 H -0.27 0.18 0.11 -0.55 8.37 7.85 3hriD1 LEU 379 HA -0.15 0.19 0.77 -0.75 4.35 4.41 3hriD1 LEU 379 HB2 -0.16 -0.02 -0.01 -0.04 1.64 1.40 3hriD1 LEU 379 HB3 -0.09 0.01 -0.09 -0.04 1.64 1.42 3hriD1 LEU 379 HG -0.26 -0.01 -0.36 -0.04 1.64 0.97 3hriD1 LEU 379 HD13 -0.12 -0.02 -0.23 -0.04 0.93 0.52 3hriD1 LEU 379 HD23 -0.09 0.04 -0.12 -0.04 0.89 0.69 3hriD1 HIS 380 H 0.00 0.26 0.12 -0.55 8.41 8.24 3hriD1 HIS 380 HA 0.02 0.08 0.78 -0.75 4.63 4.74 3hriD1 HIS 380 HB2 -0.01 -0.01 -0.06 -0.04 3.26 3.13 3hriD1 HIS 380 HB3 -0.00 0.15 -0.12 -0.04 3.20 3.18 3hriD1 HIS 380 HD2 -0.02 0.03 -0.21 -0.04 6.97 6.73 3hriD1 HIS 380 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.59 3hriD1 HIS 381 H 0.19 0.09 0.06 -0.55 8.41 8.21 3hriD1 HIS 381 HA 0.02 0.01 0.60 -0.75 4.63 4.51 3hriD1 HIS 381 HB2 0.02 -0.07 0.10 -0.04 3.26 3.28 3hriD1 HIS 381 HB3 0.03 0.01 0.11 -0.04 3.20 3.30 3hriD1 HIS 381 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.91 3hriD1 HIS 381 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.65 3hriD1 VAL 382 H -0.14 0.19 0.23 -0.55 8.24 7.97 3hriD1 VAL 382 HA -0.19 0.13 0.88 -0.75 4.13 4.19 3hriD1 VAL 382 HB -0.05 -0.06 0.07 -0.04 2.12 2.04 3hriD1 VAL 382 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.69 3hriD1 VAL 382 HG23 -0.00 0.09 -0.20 -0.04 0.95 0.80 3hriD1 VAL 383 H -0.20 0.18 0.05 -0.55 8.24 7.73 3hriD1 VAL 383 HA -0.10 0.11 0.71 -0.75 4.13 4.09 3hriD1 VAL 383 HB -0.14 -0.02 -0.14 -0.04 2.12 1.78 3hriD1 VAL 383 HG13 -0.04 -0.06 -0.25 -0.04 0.97 0.58 3hriD1 VAL 383 HG23 -0.20 0.00 -0.23 -0.04 0.95 0.48 3hriD1 ASP 384 H -0.03 0.24 0.21 -0.55 8.40 8.26 3hriD1 ASP 384 HA -0.03 0.09 0.69 -0.75 4.63 4.63 3hriD1 ASP 384 HB2 -0.01 0.16 0.19 -0.04 2.71 3.01 3hriD1 ASP 384 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.63 3hriD1 ASP 385 H -0.02 0.36 0.26 -0.55 8.40 8.45 3hriD1 ASP 385 HA -0.01 0.38 1.03 -0.75 4.63 5.28 3hriD1 ASP 385 HB2 -0.00 -0.11 0.05 -0.04 2.71 2.61 3hriD1 ASP 385 HB3 0.00 -0.04 -0.10 -0.04 2.70 2.53 3hriD1 LEU 386 H -0.01 0.65 0.31 -0.55 8.37 8.78 3hriD1 LEU 386 HA -0.03 0.14 0.68 -0.75 4.35 4.40 3hriD1 LEU 386 HB2 -0.06 0.05 -0.05 -0.04 1.64 1.54 3hriD1 LEU 386 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.63 3hriD1 LEU 386 HG -0.03 0.01 -0.48 -0.04 1.64 1.10 3hriD1 LEU 386 HD13 0.08 0.01 -0.35 -0.04 0.93 0.63 3hriD1 LEU 386 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 3hriD1 VAL 387 H -0.04 0.78 0.24 -0.55 8.24 8.68 3hriD1 VAL 387 HA -0.02 0.15 0.74 -0.75 4.13 4.25 3hriD1 VAL 387 HB -0.05 -0.04 0.11 -0.04 2.12 2.09 3hriD1 VAL 387 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 3hriD1 VAL 387 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 3hriD1 ILE 388 H -0.04 0.89 0.33 -0.55 8.25 8.88 3hriD1 ILE 388 HA -0.10 0.19 0.96 -0.75 4.18 4.47 3hriD1 ILE 388 HB -0.13 -0.11 0.04 -0.04 1.89 1.65 3hriD1 ILE 388 HG12 -0.17 0.04 -0.31 -0.04 1.49 1.01 3hriD1 ILE 388 HG13 -0.15 0.15 -0.40 -0.04 1.21 0.77 3hriD1 ILE 388 HG23 -0.19 -0.00 -0.19 -0.04 0.93 0.51 3hriD1 ILE 388 HD13 -0.65 -0.02 -0.21 -0.04 0.88 -0.04 3hriD1 PRO 389 HA -0.01 0.09 0.79 -0.51 4.44 4.81 3hriD1 PRO 389 HB2 -0.05 0.01 -0.08 -0.04 2.28 2.13 3hriD1 PRO 389 HB3 -0.04 -0.05 -0.07 -0.04 2.02 1.82 3hriD1 PRO 389 HG2 -0.07 0.14 0.02 -0.04 2.03 2.07 3hriD1 PRO 389 HG3 -0.07 0.01 -0.01 -0.04 2.03 1.92 3hriD1 PRO 389 HD2 -0.09 0.10 0.19 -0.04 3.68 3.84 3hriD1 PRO 389 HD3 -0.09 0.19 -0.03 -0.04 3.65 3.69 3hriD1 PHE 390 H 0.14 0.52 0.31 -0.55 8.34 8.75 3hriD1 PHE 390 HA -0.03 0.03 0.42 -0.75 4.62 4.29 3hriD1 PHE 390 HB2 -0.02 0.01 0.08 -0.04 3.15 3.18 3hriD1 PHE 390 HB3 -0.04 -0.07 0.20 -0.04 3.06 3.11 3hriD1 PHE 390 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 3hriD1 PHE 390 HE2 0.01 0.02 0.02 -0.04 7.38 7.38 3hriD1 PHE 390 HZ 0.01 0.03 0.03 -0.04 7.32 7.34 3hriD1 ASP 391 H 0.09 0.13 0.01 -0.55 8.40 8.08 3hriD1 ASP 391 HA -0.09 0.24 0.30 -0.75 4.63 4.33 3hriD1 ASP 391 HB2 -0.01 -0.05 0.22 -0.04 2.71 2.83 3hriD1 ASP 391 HB3 -0.02 0.20 0.05 -0.04 2.70 2.88 3hriD1 GLU 392 H -0.02 0.22 0.15 -0.55 8.60 8.40 3hriD1 GLU 392 HA -0.03 0.17 0.41 -0.75 4.29 4.09 3hriD1 GLU 392 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 3hriD1 GLU 392 HB3 -0.02 0.07 0.11 -0.04 1.99 2.11 3hriD1 GLU 392 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 3hriD1 GLU 392 HG3 -0.02 0.04 0.05 -0.04 2.34 2.36 3hriD1 THR 393 H 0.00 0.04 -0.23 -0.55 8.28 7.54 3hriD1 THR 393 HA -0.00 0.19 0.58 -0.75 4.39 4.40 3hriD1 THR 393 HB 0.00 0.07 0.11 -0.04 4.32 4.46 3hriD1 THR 393 HG23 0.01 0.00 0.03 -0.04 1.22 1.21 3hriD1 MET 394 H -0.01 0.24 -0.30 -0.55 8.47 7.85 3hriD1 MET 394 HA -0.09 0.20 0.81 -0.75 4.52 4.68 3hriD1 MET 394 HB2 -0.02 0.01 0.21 -0.04 2.15 2.31 3hriD1 MET 394 HB3 -0.14 0.03 0.21 -0.04 2.03 2.09 3hriD1 MET 394 HG2 -0.01 -0.11 -0.01 -0.04 2.63 2.46 3hriD1 MET 394 HG3 0.00 0.06 0.20 -0.04 2.56 2.78 3hriD1 MET 394 HE3 -0.50 -0.00 -0.19 -0.04 2.10 1.36 3hriD1 ARG 395 H -0.03 0.32 -0.39 -0.55 8.46 7.81 3hriD1 ARG 395 HA -0.06 0.02 0.33 -0.75 4.34 3.88 3hriD1 ARG 395 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.97 3hriD1 ARG 395 HB3 -0.04 0.12 0.16 -0.04 1.80 2.00 3hriD1 ARG 395 HG2 -0.04 -0.01 -0.18 -0.04 1.67 1.40 3hriD1 ARG 395 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.54 3hriD1 ARG 395 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 3hriD1 ARG 395 HD3 -0.01 0.02 0.00 -0.04 3.22 3.18 3hriD1 PRO 396 HA -0.13 0.07 0.42 -0.51 4.44 4.28 3hriD1 PRO 396 HB2 -0.58 0.04 -0.01 -0.04 2.28 1.69 3hriD1 PRO 396 HB3 -0.23 0.05 0.06 -0.04 2.02 1.86 3hriD1 PRO 396 HG2 -0.10 0.08 0.05 -0.04 2.03 2.02 3hriD1 PRO 396 HG3 -0.09 0.05 0.07 -0.04 2.03 2.02 3hriD1 PRO 396 HD2 -0.01 0.14 -0.24 -0.04 3.68 3.53 3hriD1 PRO 396 HD3 -0.05 0.16 0.11 -0.04 3.65 3.84 3hriD1 HIS 397 H -0.18 0.18 -0.48 -0.55 8.41 7.38 3hriD1 HIS 397 HA -0.37 0.07 0.35 -0.75 4.63 3.93 3hriD1 HIS 397 HB2 -0.92 0.05 0.07 -0.04 3.26 2.42 3hriD1 HIS 397 HB3 -2.53 0.03 0.01 -0.04 3.20 0.67 3hriD1 HIS 397 HD2 -0.34 -0.02 0.00 -0.04 6.97 6.56 3hriD1 HIS 397 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 3hriD1 ALA 398 H -0.13 0.70 0.11 -0.55 8.40 8.54 3hriD1 ALA 398 HA -0.03 0.01 0.49 -0.75 4.34 4.05 3hriD1 ALA 398 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 3hriD1 LEU 399 H -0.08 0.92 -0.09 -0.55 8.37 8.58 3hriD1 LEU 399 HA -0.04 -0.04 0.27 -0.75 4.35 3.79 3hriD1 LEU 399 HB2 -0.07 0.16 0.16 -0.04 1.64 1.86 3hriD1 LEU 399 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.51 3hriD1 LEU 399 HG -0.05 0.01 -0.01 -0.04 1.64 1.55 3hriD1 LEU 399 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 3hriD1 LEU 399 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3hriD1 SER 400 H -0.05 0.45 -0.19 -0.55 8.46 8.13 3hriD1 SER 400 HA 0.03 -0.02 0.38 -0.75 4.49 4.12 3hriD1 SER 400 HB2 0.13 -0.05 0.05 -0.04 3.95 4.04 3hriD1 SER 400 HB3 0.03 0.00 0.12 -0.04 3.93 4.04 3hriD1 ILE 401 H 0.07 0.53 -0.20 -0.55 8.25 8.10 3hriD1 ILE 401 HA 0.11 -0.01 0.47 -0.75 4.18 3.99 3hriD1 ILE 401 HB 0.08 0.14 0.17 -0.04 1.89 2.24 3hriD1 ILE 401 HG12 0.20 -0.04 -0.02 -0.04 1.49 1.59 3hriD1 ILE 401 HG13 0.35 0.03 -0.01 -0.04 1.21 1.54 3hriD1 ILE 401 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.73 3hriD1 ILE 401 HD13 0.32 -0.01 -0.10 -0.04 0.88 1.05 3hriD1 LEU 402 H 0.02 0.63 -0.08 -0.55 8.37 8.39 3hriD1 LEU 402 HA 0.01 -0.03 0.39 -0.75 4.35 3.97 3hriD1 LEU 402 HB2 -0.02 -0.00 0.01 -0.04 1.64 1.58 3hriD1 LEU 402 HB3 -0.00 0.17 0.15 -0.04 1.64 1.91 3hriD1 LEU 402 HG 0.00 0.01 -0.21 -0.04 1.64 1.40 3hriD1 LEU 402 HD13 -0.03 -0.02 -0.25 -0.04 0.93 0.59 3hriD1 LEU 402 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 3hriD1 ARG 403 H 0.02 0.52 -0.09 -0.55 8.46 8.35 3hriD1 ARG 403 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 3hriD1 ARG 403 HB2 0.02 -0.01 0.10 -0.04 1.90 1.97 3hriD1 ARG 403 HB3 0.03 0.19 0.18 -0.04 1.80 2.15 3hriD1 ARG 403 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 3hriD1 ARG 403 HG3 0.02 -0.02 -0.23 -0.04 1.67 1.41 3hriD1 ARG 403 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 3hriD1 ARG 403 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3hriD1 ARG 404 H 0.04 0.45 -0.12 -0.55 8.46 8.27 3hriD1 ARG 404 HA 0.03 -0.03 0.27 -0.75 4.34 3.86 3hriD1 ARG 404 HB2 0.05 0.10 0.18 -0.04 1.90 2.19 3hriD1 ARG 404 HB3 0.04 -0.02 -0.08 -0.04 1.80 1.70 3hriD1 ARG 404 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 3hriD1 ARG 404 HG3 0.05 0.04 0.05 -0.04 1.67 1.77 3hriD1 ARG 404 HD2 0.05 -0.00 -0.00 -0.04 3.22 3.22 3hriD1 ARG 404 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 3hriD1 LEU 405 H 0.03 0.59 -0.23 -0.55 8.37 8.21 3hriD1 LEU 405 HA 0.02 -0.03 0.33 -0.75 4.35 3.92 3hriD1 LEU 405 HB2 0.02 0.14 0.09 -0.04 1.64 1.84 3hriD1 LEU 405 HB3 0.01 -0.08 -0.10 -0.04 1.64 1.43 3hriD1 LEU 405 HG 0.03 0.17 0.02 -0.04 1.64 1.82 3hriD1 LEU 405 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 3hriD1 LEU 405 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3hriD1 ARG 406 H 0.02 0.54 -0.09 -0.55 8.46 8.37 3hriD1 ARG 406 HA 0.01 0.29 0.48 -0.75 4.34 4.37 3hriD1 ARG 406 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 3hriD1 ARG 406 HB3 0.02 -0.07 0.01 -0.04 1.80 1.73 3hriD1 ARG 406 HG2 0.02 -0.01 0.09 -0.04 1.67 1.73 3hriD1 ARG 406 HG3 0.02 -0.03 0.00 -0.04 1.67 1.62 3hriD1 ARG 406 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.02 3hriD1 ARG 406 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 3hriD1 ASP 407 H 0.02 0.79 0.01 -0.55 8.40 8.67 3hriD1 ASP 407 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 3hriD1 ASP 407 HB2 0.02 0.10 0.09 -0.04 2.71 2.88 3hriD1 ASP 407 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 3hriD1 ALA 408 H 0.01 0.49 -0.36 -0.55 8.40 8.01 3hriD1 ALA 408 HA 0.01 0.03 0.45 -0.75 4.34 4.08 3hriD1 ALA 408 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3hriD1 GLY 409 H 0.01 0.55 -0.56 -0.55 8.43 7.88 3hriD1 GLY 409 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 3hriD1 GLY 409 HA3 0.01 0.05 0.55 -0.51 4.01 4.10 3hriD1 ARG 410 H 0.01 0.23 -0.27 -0.55 8.46 7.88 3hriD1 ARG 410 HA 0.00 0.03 0.52 -0.75 4.34 4.14 3hriD1 ARG 410 HB2 0.01 0.13 -0.07 -0.04 1.90 1.93 3hriD1 ARG 410 HB3 0.00 -0.06 -0.08 -0.04 1.80 1.62 3hriD1 ARG 410 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.58 3hriD1 ARG 410 HG3 0.01 0.07 -0.09 -0.04 1.67 1.62 3hriD1 ARG 410 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3hriD1 ARG 410 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 3hriD1 SER 411 H -0.00 0.09 0.18 -0.55 8.46 8.18 3hriD1 SER 411 HA 0.01 0.20 0.89 -0.75 4.49 4.83 3hriD1 SER 411 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 3hriD1 SER 411 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 3hriD1 ALA 412 H 0.02 0.28 0.16 -0.55 8.40 8.30 3hriD1 ALA 412 HA -0.00 0.16 1.00 -0.75 4.34 4.74 3hriD1 ALA 412 HB3 0.00 0.00 -0.09 -0.04 1.41 1.29 3hriD1 ASP 413 H -0.01 0.57 0.31 -0.55 8.40 8.72 3hriD1 ASP 413 HA 0.01 0.15 0.68 -0.75 4.63 4.72 3hriD1 ASP 413 HB2 0.04 0.03 -0.11 -0.04 2.71 2.63 3hriD1 ASP 413 HB3 0.02 -0.00 0.01 -0.04 2.70 2.68 3hriD1 ILE 414 H -0.17 0.28 0.18 -0.55 8.25 7.98 3hriD1 ILE 414 HA -0.13 0.21 0.89 -0.75 4.18 4.40 3hriD1 ILE 414 HB -0.17 -0.01 -0.26 -0.04 1.89 1.41 3hriD1 ILE 414 HG12 -0.25 0.23 -0.10 -0.04 1.49 1.32 3hriD1 ILE 414 HG13 -0.14 -0.02 -0.01 -0.04 1.21 1.00 3hriD1 ILE 414 HG23 -0.66 -0.01 -0.16 -0.04 0.93 0.06 3hriD1 ILE 414 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.57 3hriD1 VAL 415 H -0.15 0.41 0.19 -0.55 8.24 8.14 3hriD1 VAL 415 HA -0.17 0.01 0.62 -0.75 4.13 3.84 3hriD1 VAL 415 HB -0.12 -0.00 0.19 -0.04 2.12 2.16 3hriD1 VAL 415 HG13 -0.12 0.03 -0.16 -0.04 0.97 0.68 3hriD1 VAL 415 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 3hriD1 PHE 416 H -0.04 0.07 0.16 -0.55 8.34 7.99 3hriD1 PHE 416 HA -0.04 0.11 0.40 -0.75 4.62 4.34 3hriD1 PHE 416 HB2 -0.08 -0.06 0.16 -0.04 3.15 3.13 3hriD1 PHE 416 HB3 -0.04 -0.01 -0.01 -0.04 3.06 2.96 3hriD1 PHE 416 HD2 -0.03 -0.02 0.04 -0.04 7.28 7.22 3hriD1 PHE 416 HE2 0.04 -0.00 0.01 -0.04 7.38 7.39 3hriD1 PHE 416 HZ 0.03 0.00 0.02 -0.04 7.32 7.33 3hriD1 ASP 417 H 0.04 0.01 0.04 -0.55 8.40 7.94 3hriD1 ASP 417 HA 0.01 0.15 0.62 -0.75 4.63 4.66 3hriD1 ASP 417 HB2 -0.03 0.02 -0.02 -0.04 2.71 2.64 3hriD1 ASP 417 HB3 -0.02 -0.04 0.14 -0.04 2.70 2.74 3hriD1 LYS 418 H -0.03 0.10 0.11 -0.55 8.42 8.05 3hriD1 LYS 418 HA -0.05 0.08 0.55 -0.75 4.32 4.15 3hriD1 LYS 419 H -0.08 0.27 0.17 -0.55 8.42 8.23 3hriD1 LYS 419 HA -0.06 0.15 0.80 -0.75 4.32 4.46 3hriD1 LYS 419 HB2 -0.09 0.03 -0.09 -0.04 1.87 1.68 3hriD1 LYS 419 HB3 -0.07 -0.05 -0.04 -0.04 1.79 1.60 3hriD1 LYS 419 HG2 -0.08 0.06 -0.63 -0.04 1.46 0.77 3hriD1 LYS 419 HG3 -0.12 -0.01 -0.16 -0.04 1.46 1.13 3hriD1 LYS 419 HD2 -0.07 -0.03 -0.11 -0.04 1.69 1.45 3hriD1 LYS 419 HD3 -0.06 0.09 -0.08 -0.04 1.68 1.59 3hriD1 LYS 419 HE2 -0.13 -0.08 -0.13 -0.04 2.99 2.61 3hriD1 LYS 419 HE3 -0.18 0.03 -0.07 -0.04 2.99 2.73 3hriD1 LYS 420 H -0.05 0.13 0.13 -0.55 8.42 8.08 3hriD1 LYS 420 HA -0.10 0.22 0.80 -0.75 4.32 4.49 3hriD1 VAL 421 H -0.09 0.22 0.17 -0.55 8.24 8.00 3hriD1 VAL 421 HA -0.12 0.13 0.25 -0.75 4.13 3.64 3hriD1 VAL 421 HB 0.22 0.05 -0.01 -0.04 2.12 2.34 3hriD1 VAL 421 HG13 -0.05 0.04 0.05 -0.04 0.97 0.97 3hriD1 VAL 421 HG23 0.04 -0.00 0.11 -0.04 0.95 1.06 3hriD1 VAL 422 H 0.06 0.10 -0.14 -0.55 8.24 7.71 3hriD1 VAL 422 HA 0.28 0.12 0.33 -0.75 4.13 4.11 3hriD1 VAL 422 HB 0.08 0.08 0.07 -0.04 2.12 2.31 3hriD1 VAL 422 HG13 0.06 0.00 0.03 -0.04 0.97 1.02 3hriD1 VAL 422 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.74 3hriD1 GLN 423 H 0.02 0.09 -0.40 -0.55 8.47 7.65 3hriD1 GLN 423 HA 0.04 0.12 0.59 -0.75 4.36 4.36 3hriD1 GLN 423 HB2 0.00 -0.08 0.11 -0.04 2.15 2.14 3hriD1 GLN 423 HB3 -0.02 0.07 0.13 -0.04 2.02 2.15 3hriD1 GLN 423 HG2 -0.00 0.03 -0.06 -0.04 2.40 2.33 3hriD1 GLN 423 HG3 0.01 0.03 0.06 -0.04 2.39 2.45 3hriD1 GLN 423 HE21 -0.02 0.04 0.02 -0.04 6.97 6.96 3hriD1 GLN 423 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 3hriD1 ALA 424 H -0.04 0.53 -0.10 -0.55 8.40 8.25 3hriD1 ALA 424 HA 0.02 0.05 0.48 -0.75 4.34 4.13 3hriD1 ALA 424 HB3 -0.19 0.04 -0.01 -0.04 1.41 1.20 3hriD1 PHE 425 H 0.01 0.54 -0.06 -0.55 8.34 8.27 3hriD1 PHE 425 HA 0.02 0.04 0.39 -0.75 4.62 4.32 3hriD1 PHE 425 HB2 0.01 0.03 0.07 -0.04 3.15 3.23 3hriD1 PHE 425 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 3hriD1 PHE 425 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.11 3hriD1 PHE 425 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 3hriD1 PHE 425 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.22 3hriD1 ASN 426 H 0.14 0.28 -0.49 -0.55 8.53 7.91 3hriD1 ASN 426 HA 0.09 0.06 0.56 -0.75 4.76 4.72 3hriD1 ASN 426 HB2 0.09 0.20 0.17 -0.04 2.88 3.31 3hriD1 ASN 426 HB3 0.08 -0.01 -0.08 -0.04 2.79 2.74 3hriD1 ASN 426 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 3hriD1 ASN 426 HD22 0.05 0.00 0.00 -0.04 7.74 7.75 3hriD1 TYR 427 H 0.18 0.35 -0.18 -0.55 8.29 8.10 3hriD1 TYR 427 HA 0.02 0.04 0.33 -0.75 4.56 4.21 3hriD1 TYR 427 HB2 0.01 -0.01 0.09 -0.04 3.06 3.10 3hriD1 TYR 427 HB3 -0.02 0.11 0.14 -0.04 2.98 3.17 3hriD1 TYR 427 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 3hriD1 TYR 427 HE2 0.03 0.02 -0.11 -0.04 6.85 6.76 3hriD1 ALA 428 H 0.06 0.47 -0.24 -0.55 8.40 8.15 3hriD1 ALA 428 HA -0.16 0.03 0.36 -0.75 4.34 3.82 3hriD1 ALA 428 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 3hriD1 ASP 429 H 0.04 0.46 -0.20 -0.55 8.40 8.15 3hriD1 ASP 429 HA -0.03 0.03 0.44 -0.75 4.63 4.32 3hriD1 ASP 429 HB2 0.02 -0.02 0.10 -0.04 2.71 2.78 3hriD1 ASP 429 HB3 0.03 0.09 0.17 -0.04 2.70 2.94 3hriD1 ARG 430 H -0.01 0.71 -0.15 -0.55 8.46 8.45 3hriD1 ARG 430 HA -0.01 0.03 0.35 -0.75 4.34 3.95 3hriD1 ILE 431 H -0.13 0.12 -0.78 -0.55 8.25 6.92 3hriD1 ILE 431 HA -0.01 0.13 0.69 -0.75 4.18 4.23 3hriD1 ILE 431 HB -0.04 -0.08 0.09 -0.04 1.89 1.81 3hriD1 ILE 431 HG12 -0.76 -0.04 -0.12 -0.04 1.49 0.53 3hriD1 ILE 431 HG13 -0.30 0.14 -0.05 -0.04 1.21 0.97 3hriD1 ILE 431 HG23 -0.33 -0.00 -0.24 -0.04 0.93 0.31 3hriD1 ILE 431 HD13 -0.17 -0.03 -0.27 -0.04 0.88 0.37 3hriD1 GLY 432 H -0.10 0.23 -0.00 -0.55 8.43 8.01 3hriD1 GLY 432 HA2 -0.11 0.08 0.38 -0.51 4.01 3.85 3hriD1 GLY 432 HA3 -0.18 -0.07 0.89 -0.51 4.01 4.15 3hriD1 ALA 433 H -0.11 0.16 -0.02 -0.55 8.40 7.88 3hriD1 ALA 433 HA -0.05 -0.07 0.17 -0.75 4.34 3.64 3hriD1 ALA 433 HB3 -0.03 0.03 -0.13 -0.04 1.41 1.23 3hriD1 LEU 434 H -0.03 0.23 0.25 -0.55 8.37 8.27 3hriD1 LEU 434 HA -0.02 -0.04 0.41 -0.75 4.35 3.96 3hriD1 LEU 434 HB2 -0.03 0.30 0.10 -0.04 1.64 1.97 3hriD1 LEU 434 HB3 -0.02 0.05 0.19 -0.04 1.64 1.82 3hriD1 LEU 434 HG -0.02 -0.09 0.08 -0.04 1.64 1.57 3hriD1 LEU 434 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 3hriD1 LEU 434 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3hriD1 ARG 435 H -0.01 0.78 -0.11 -0.55 8.46 8.57 3hriD1 ARG 435 HA 0.03 0.02 0.68 -0.75 4.34 4.32 3hriD1 ARG 435 HB2 0.01 0.03 -0.28 -0.04 1.90 1.62 3hriD1 ARG 435 HB3 0.01 0.06 0.04 -0.04 1.80 1.87 3hriD1 ARG 435 HG2 0.03 -0.06 -0.40 -0.04 1.67 1.21 3hriD1 ARG 435 HG3 0.03 -0.03 -0.25 -0.04 1.67 1.38 3hriD1 ARG 435 HD2 0.02 -0.03 -0.19 -0.04 3.22 2.99 3hriD1 ARG 435 HD3 0.01 0.02 -0.14 -0.04 3.22 3.08 3hriD1 ALA 436 H 0.09 0.75 0.18 -0.55 8.40 8.87 3hriD1 ALA 436 HA 0.04 0.18 0.93 -0.75 4.34 4.73 3hriD1 ALA 436 HB3 0.24 -0.01 0.03 -0.04 1.41 1.62 3hriD1 VAL 437 H 0.01 0.64 0.17 -0.55 8.24 8.51 3hriD1 VAL 437 HA 0.06 0.29 0.82 -0.75 4.13 4.54 3hriD1 VAL 437 HB 0.02 -0.07 0.06 -0.04 2.12 2.08 3hriD1 VAL 437 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 3hriD1 VAL 437 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 3hriD1 LEU 438 H 0.08 0.42 0.21 -0.55 8.37 8.53 3hriD1 LEU 438 HA 0.02 0.16 0.70 -0.75 4.35 4.47 3hriD1 LEU 438 HB2 0.15 0.04 0.04 -0.04 1.64 1.83 3hriD1 LEU 438 HB3 0.12 -0.11 0.08 -0.04 1.64 1.69 3hriD1 LEU 438 HG 0.06 0.03 -0.04 -0.04 1.64 1.65 3hriD1 LEU 438 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.08 3hriD1 LEU 438 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 3hriD1 VAL 439 H 0.06 0.59 0.31 -0.55 8.24 8.65 3hriD1 VAL 439 HA 0.11 0.18 1.06 -0.75 4.13 4.73 3hriD1 VAL 439 HB -0.00 -0.09 0.24 -0.04 2.12 2.23 3hriD1 VAL 439 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 3hriD1 VAL 439 HG23 0.06 0.05 -0.20 -0.04 0.95 0.82 3hriD1 ALA 440 H 0.07 0.25 0.13 -0.55 8.40 8.30 3hriD1 ALA 440 HA -0.05 0.16 0.91 -0.75 4.34 4.61 3hriD1 ALA 440 HB3 -0.18 0.01 0.03 -0.04 1.41 1.24 3hriD1 PRO 441 HA -0.01 0.13 0.34 -0.51 4.44 4.39 3hriD1 PRO 441 HB2 -0.06 0.10 -0.01 -0.04 2.28 2.27 3hriD1 PRO 441 HB3 -0.09 0.07 0.08 -0.04 2.02 2.04 3hriD1 PRO 441 HG2 -0.21 0.01 0.13 -0.04 2.03 1.91 3hriD1 PRO 441 HG3 -0.13 0.08 0.09 -0.04 2.03 2.02 3hriD1 PRO 441 HD2 -0.58 0.10 0.22 -0.04 3.68 3.38 3hriD1 PRO 441 HD3 -0.19 0.13 0.26 -0.04 3.65 3.81 3hriD1 ASP 442 H -0.14 0.12 -0.02 -0.55 8.40 7.82 3hriD1 ASP 442 HA -0.03 0.10 0.41 -0.75 4.63 4.35 3hriD1 ASP 442 HB2 -0.11 -0.09 0.05 -0.04 2.71 2.52 3hriD1 ASP 442 HB3 -0.05 0.09 -0.12 -0.04 2.70 2.59 3hriD1 GLU 443 H -0.01 0.02 -0.40 -0.55 8.60 7.65 3hriD1 GLU 443 HA 0.00 0.10 0.33 -0.75 4.29 3.97 3hriD1 GLU 443 HB2 0.05 -0.02 0.00 -0.04 2.09 2.08 3hriD1 GLU 443 HB3 0.04 0.06 -0.39 -0.04 1.99 1.65 3hriD1 GLU 443 HG2 0.02 0.03 -0.20 -0.04 2.34 2.15 3hriD1 GLU 443 HG3 0.00 0.05 -0.14 -0.04 2.34 2.21 3hriD1 TRP 444 H 0.19 0.45 0.07 -0.55 7.97 8.13 3hriD1 TRP 444 HA -0.04 0.16 0.47 -0.75 4.62 4.46 3hriD1 TRP 444 HB2 -0.08 -0.01 0.05 -0.04 3.23 3.15 3hriD1 TRP 444 HB3 -0.13 -0.05 0.10 -0.04 3.23 3.11 3hriD1 TRP 444 HD1 -0.13 0.00 -0.20 -0.04 7.22 6.85 3hriD1 TRP 444 HE1 0.09 -0.00 -0.04 -0.04 10.20 10.20 3hriD1 TRP 444 HE3 0.01 0.04 -0.05 -0.04 7.59 7.55 3hriD1 TRP 444 HZ2 0.21 -0.00 -0.02 -0.04 7.44 7.59 3hriD1 TRP 444 HZ3 0.05 0.03 -0.08 -0.04 7.13 7.10 3hriD1 TRP 444 HH2 0.08 0.02 -0.02 -0.04 7.19 7.23 3hriD1 ALA 445 H 0.11 0.62 -0.15 -0.55 8.40 8.44 3hriD1 ALA 445 HA 0.03 -0.00 0.43 -0.75 4.34 4.04 3hriD1 ALA 445 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3hriD1 ARG 446 H -0.04 0.28 -0.34 -0.55 8.46 7.81 3hriD1 ARG 446 HA -0.07 0.08 0.56 -0.75 4.34 4.16 3hriD1 GLY 447 H -0.25 0.47 -0.59 -0.55 8.43 7.51 3hriD1 GLY 447 HA2 -0.44 0.01 0.32 -0.51 4.01 3.40 3hriD1 GLY 447 HA3 -0.21 -0.02 0.50 -0.51 4.01 3.78 3hriD1 GLU 448 H -0.14 0.38 0.02 -0.55 8.60 8.31 3hriD1 GLU 448 HA -0.06 0.34 0.93 -0.75 4.29 4.75 3hriD1 VAL 449 H 0.03 0.54 0.33 -0.55 8.24 8.58 3hriD1 VAL 449 HA 0.11 0.01 0.75 -0.75 4.13 4.24 3hriD1 VAL 449 HB 0.10 0.14 0.12 -0.04 2.12 2.44 3hriD1 VAL 449 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.97 3hriD1 VAL 449 HG23 0.06 0.02 -0.18 -0.04 0.95 0.80 3hriD1 ARG 450 H 0.08 0.59 0.34 -0.55 8.46 8.92 3hriD1 ARG 450 HA 0.05 0.32 0.90 -0.75 4.34 4.85 3hriD1 ARG 450 HB2 0.08 -0.08 0.07 -0.04 1.90 1.93 3hriD1 ARG 450 HB3 0.11 -0.06 0.07 -0.04 1.80 1.88 3hriD1 ARG 450 HG2 0.07 -0.04 0.03 -0.04 1.67 1.68 3hriD1 ARG 450 HG3 0.05 0.05 -0.08 -0.04 1.67 1.65 3hriD1 VAL 451 H 0.05 0.19 0.21 -0.55 8.24 8.14 3hriD1 VAL 451 HA 0.07 0.25 0.96 -0.75 4.13 4.66 3hriD1 VAL 451 HB 0.03 0.09 0.03 -0.04 2.12 2.23 3hriD1 VAL 451 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 3hriD1 VAL 451 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.63 3hriD1 LYS 452 H 0.12 0.58 0.21 -0.55 8.42 8.77 3hriD1 LYS 452 HA 0.03 0.17 0.80 -0.75 4.32 4.57 3hriD1 LYS 452 HB2 0.19 -0.04 0.13 -0.04 1.87 2.10 3hriD1 LYS 452 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.70 3hriD1 LYS 452 HG2 -0.00 0.18 0.00 -0.04 1.46 1.59 3hriD1 LYS 452 HG3 0.09 -0.18 -0.13 -0.04 1.46 1.19 3hriD1 LYS 452 HD2 0.08 -0.08 -0.03 -0.04 1.69 1.62 3hriD1 LYS 452 HD3 -0.25 0.03 0.00 -0.04 1.68 1.42 3hriD1 LYS 452 HE2 -0.04 0.25 0.02 -0.04 2.99 3.19 3hriD1 LYS 452 HE3 0.06 -0.12 -0.01 -0.04 2.99 2.88 3hriD1 MET 453 H 0.01 0.20 0.04 -0.55 8.47 8.17 3hriD1 MET 453 HA 0.02 0.19 0.69 -0.75 4.52 4.67 3hriD1 MET 453 HB2 0.00 -0.05 0.14 -0.04 2.15 2.19 3hriD1 MET 453 HB3 0.00 0.05 0.04 -0.04 2.03 2.08 3hriD1 MET 453 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 3hriD1 MET 453 HG3 0.01 -0.00 0.02 -0.04 2.56 2.54 3hriD1 MET 453 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 3hriD1 LEU 454 H 0.01 0.44 -0.07 -0.55 8.37 8.20 3hriD1 LEU 454 HA -0.01 0.13 0.72 -0.75 4.35 4.43 3hriD1 LEU 454 HB2 0.00 -0.04 0.05 -0.04 1.64 1.60 3hriD1 LEU 454 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 3hriD1 LEU 454 HG 0.02 0.01 -0.10 -0.04 1.64 1.54 3hriD1 LEU 454 HD13 0.08 -0.03 -0.47 -0.04 0.93 0.47 3hriD1 LEU 454 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.70 3hriD1 ARG 455 H -0.01 0.19 -0.48 -0.55 8.46 7.61 3hriD1 ARG 455 HA -0.01 0.15 0.23 -0.75 4.34 3.96 3hriD1 GLY 468 HA2 0.03 -0.07 0.08 -0.51 4.01 3.53 3hriD1 GLY 468 HA3 0.03 -0.10 0.13 -0.51 4.01 3.56 3hriD1 ILE 469 H 0.04 -0.03 0.07 -0.55 8.25 7.78 3hriD1 ILE 469 HA 0.01 0.05 0.35 -0.75 4.18 3.84 3hriD1 VAL 470 H 0.01 0.14 0.14 -0.55 8.24 7.97 3hriD1 VAL 470 HA 0.02 0.34 0.86 -0.75 4.13 4.59 3hriD1 VAL 470 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 3hriD1 VAL 470 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 3hriD1 VAL 470 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.83 3hriD1 LEU 471 H 0.01 0.42 0.37 -0.55 8.37 8.63 3hriD1 LEU 471 HA -0.00 0.18 0.76 -0.75 4.35 4.53 3hriD1 LEU 471 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.50 3hriD1 LEU 471 HB3 0.00 -0.00 0.07 -0.04 1.64 1.67 3hriD1 LEU 471 HG 0.02 -0.01 -0.64 -0.04 1.64 0.96 3hriD1 LEU 471 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 3hriD1 LEU 471 HD23 0.00 0.09 -0.01 -0.04 0.89 0.93 3hriD1 PRO 472 HA -0.06 0.38 0.81 -0.51 4.44 5.07 3hriD1 PRO 472 HB2 -0.03 -0.11 -0.22 -0.04 2.28 1.89 3hriD1 PRO 472 HB3 -0.05 0.06 0.03 -0.04 2.02 2.02 3hriD1 PRO 472 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 3hriD1 PRO 472 HG3 -0.03 0.07 0.04 -0.04 2.03 2.06 3hriD1 PRO 472 HD2 -0.01 0.14 0.25 -0.04 3.68 4.02 3hriD1 PRO 472 HD3 -0.02 0.12 0.07 -0.04 3.65 3.79 3hriD1 VAL 473 H -0.00 0.04 0.01 -0.55 8.24 7.74 3hriD1 VAL 473 HA -0.01 0.06 0.31 -0.75 4.13 3.73 3hriD1 ASP 474 H -0.01 0.07 -0.09 -0.55 8.40 7.81 3hriD1 ASP 474 HA -0.01 0.15 0.29 -0.75 4.63 4.31