============================================================================= 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 -26.965 -18.737 7.096 -99.200 -91.000 TYR 23 0.840 -25.075 -13.768 20.245 -99.200 -91.000 PHE 25 1.000 -31.642 -13.869 11.821 -99.200 -91.000 PHE 28 1.000 -31.426 -8.480 14.471 -99.200 -91.000 HIS 29 0.900 -37.381 -13.820 16.537 -99.200 -91.000 PHE 35 1.000 -37.519 -1.408 22.537 -99.200 -91.000 PHE 37 1.000 -42.003 -2.422 17.543 -99.200 -91.000 TYR 40 0.840 -44.117 -7.881 8.877 -99.200 -91.000 TYR 51 0.840 -40.929 -6.134 -4.543 -99.200 -91.000 PHE 64 1.000 -31.544 -13.153 -7.616 -99.200 -91.000 PHE 66 1.000 -39.362 -16.863 -10.171 -99.200 -91.000 HIS 69 0.900 -49.504 -13.230 -11.654 -99.200 -91.000 TRP 98 1.040 -48.180 -5.551 12.169 -99.200 -91.000 TRP6 98 1.020 -49.081 -6.518 10.221 -99.200 -91.000 TYR 99 0.840 -40.403 -9.264 15.432 -99.200 -91.000 TRP 105 1.040 -33.542 -14.184 -1.809 -99.200 -91.000 TRP6 105 1.020 -31.773 -15.670 -2.192 -99.200 -91.000 TYR 107 0.840 -28.642 -11.283 -11.567 -99.200 -91.000 HIS 118 0.900 -30.181 -7.864 2.584 -99.200 -91.000 TYR 119 0.840 -31.743 -15.116 6.483 -99.200 -91.000 TRP 121 1.040 -35.531 -6.433 14.172 -99.200 -91.000 TRP6 121 1.020 -34.530 -5.145 15.873 -99.200 -91.000 PHE 173 1.000 -32.257 19.166 -3.759 -99.200 -91.000 HIS 222 0.900 -40.180 24.878 9.691 -99.200 -91.000 PHE 231 1.000 -35.087 10.988 17.825 -99.200 -91.000 TYR 238 0.840 -36.212 3.481 26.338 -99.200 -91.000 PHE 240 1.000 -30.718 2.997 24.474 -99.200 -91.000 TRP 243 1.040 -26.182 4.415 23.280 -99.200 -91.000 TRP6 243 1.020 -25.692 2.330 22.289 -99.200 -91.000 PHE 246 1.000 -29.034 17.791 12.764 -99.200 -91.000 TYR 256 0.840 -38.711 4.321 1.170 -99.200 -91.000 TYR 257 0.840 -36.652 6.978 5.143 -99.200 -91.000 PHE 262 1.000 -34.518 5.660 12.548 -99.200 -91.000 PHE 265 1.000 -22.504 7.152 13.766 -99.200 -91.000 PHE 271 1.000 -16.787 -2.599 10.129 -99.200 -91.000 TYR 280 0.840 -41.542 3.944 5.868 -99.200 -91.000 TYR 287 0.840 -46.210 0.090 -2.112 -99.200 -91.000 PHE 298 1.000 -35.136 -0.435 13.574 -99.200 -91.000 PHE 300 1.000 -29.456 -3.559 13.742 -99.200 -91.000 HIS 319 0.900 -18.276 -24.292 21.861 -99.200 -91.000 HIS 320 0.900 -25.753 -30.299 19.932 -99.200 -91.000 PHE 329 1.000 -21.273 -52.944 30.974 -99.200 -91.000 HIS 336 0.900 -33.565 -53.157 30.540 -99.200 -91.000 PHE 355 1.000 -28.629 -42.126 17.622 -99.200 -91.000 PHE 364 1.000 -18.030 -42.851 30.461 -99.200 -91.000 TYR 366 0.840 -21.847 -39.450 20.346 -99.200 -91.000 TRP 383 1.040 -32.837 -52.253 34.407 -99.200 -91.000 TRP6 383 1.020 -33.667 -50.158 33.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hriA1 MET 47 HA -0.00 -0.11 0.21 -0.75 4.52 3.86 3hriA1 MET 47 HB2 -0.00 -0.04 0.05 -0.04 2.15 2.12 3hriA1 MET 47 HB3 0.00 0.01 -0.02 -0.04 2.03 1.97 3hriA1 MET 47 HG2 0.00 0.06 -0.01 -0.04 2.63 2.64 3hriA1 MET 47 HG3 -0.00 -0.04 0.03 -0.04 2.56 2.51 3hriA1 MET 47 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 3hriA1 VAL 48 H 0.00 0.03 0.05 -0.55 8.24 7.76 3hriA1 VAL 48 HA 0.00 0.06 0.38 -0.75 4.13 3.82 3hriA1 VAL 48 HB 0.00 0.02 0.06 -0.04 2.12 2.16 3hriA1 VAL 48 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 3hriA1 VAL 48 HG23 0.00 0.00 -0.28 -0.04 0.95 0.63 3hriA1 GLU 49 H 0.01 0.09 0.12 -0.55 8.60 8.28 3hriA1 GLU 49 HA 0.01 0.02 0.60 -0.75 4.29 4.16 3hriA1 THR 50 H 0.01 0.14 0.21 -0.55 8.28 8.09 3hriA1 THR 50 HA 0.01 0.10 0.48 -0.75 4.39 4.21 3hriA1 THR 50 HB 0.00 -0.03 0.06 -0.04 4.32 4.32 3hriA1 THR 50 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 3hriA1 GLU 51 H 0.01 -0.05 -0.12 -0.55 8.60 7.89 3hriA1 GLU 51 HA 0.00 0.13 0.64 -0.75 4.29 4.31 3hriA1 GLU 51 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 3hriA1 GLU 51 HB3 0.01 0.16 -0.07 -0.04 1.99 2.05 3hriA1 GLU 51 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 3hriA1 GLU 51 HG3 0.00 -0.07 -0.01 -0.04 2.34 2.22 3hriA1 PRO 52 HA 0.03 0.08 0.46 -0.51 4.44 4.50 3hriA1 PRO 52 HB2 0.05 0.12 -0.14 -0.04 2.28 2.27 3hriA1 PRO 52 HB3 0.03 -0.04 -0.02 -0.04 2.02 1.95 3hriA1 PRO 52 HG2 0.01 0.20 0.11 -0.04 2.03 2.30 3hriA1 PRO 52 HG3 -0.01 -0.17 0.12 -0.04 2.03 1.92 3hriA1 PRO 52 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 3hriA1 PRO 52 HD3 -0.00 0.12 0.22 -0.04 3.65 3.95 3hriA1 VAL 53 H 0.06 0.07 0.08 -0.55 8.24 7.90 3hriA1 VAL 53 HA 0.06 -0.03 0.33 -0.75 4.13 3.74 3hriA1 VAL 53 HB 0.11 -0.01 0.02 -0.04 2.12 2.19 3hriA1 VAL 53 HG13 0.12 0.05 -0.17 -0.04 0.97 0.93 3hriA1 VAL 53 HG23 0.04 -0.00 0.05 -0.04 0.95 1.00 3hriA1 GLN 54 H 0.08 0.03 0.14 -0.55 8.47 8.17 3hriA1 GLN 54 HA 0.06 0.01 0.34 -0.75 4.36 4.01 3hriA1 GLN 54 HB2 0.07 -0.02 0.16 -0.04 2.15 2.32 3hriA1 GLN 54 HB3 0.10 0.03 0.04 -0.04 2.02 2.15 3hriA1 GLN 54 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 3hriA1 GLN 54 HG3 0.05 -0.00 -0.00 -0.04 2.39 2.39 3hriA1 GLN 54 HE21 0.02 0.02 0.02 -0.04 6.97 6.99 3hriA1 GLN 54 HE22 0.03 -0.03 0.04 -0.04 7.69 7.68 3hriA1 GLY 55 H 0.05 0.06 0.15 -0.55 8.43 8.14 3hriA1 GLY 55 HA2 0.04 -0.05 0.32 -0.51 4.01 3.81 3hriA1 GLY 55 HA3 0.08 0.02 0.29 -0.51 4.01 3.89 3hriA1 CYS 56 H 0.06 0.33 -0.12 -0.55 8.50 8.21 3hriA1 CYS 56 HA -0.00 0.17 1.00 -0.75 4.58 4.99 3hriA1 CYS 56 HB2 0.12 -0.02 -0.12 -0.04 2.97 2.91 3hriA1 CYS 56 HB3 0.16 -0.08 -0.04 -0.04 2.97 2.96 3hriA1 ARG 57 H 0.01 0.17 0.13 -0.55 8.46 8.21 3hriA1 ARG 57 HA -0.12 0.10 0.56 -0.75 4.34 4.14 3hriA1 ARG 57 HB2 -0.26 -0.05 0.07 -0.04 1.90 1.62 3hriA1 ARG 57 HB3 -0.46 0.10 -0.00 -0.04 1.80 1.39 3hriA1 ARG 57 HG2 -0.08 0.01 -0.09 -0.04 1.67 1.47 3hriA1 ARG 57 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.57 3hriA1 ARG 57 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 3hriA1 ARG 57 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 3hriA1 ASP 58 H -0.13 0.13 0.21 -0.55 8.40 8.05 3hriA1 ASP 58 HA 0.01 0.11 0.72 -0.75 4.63 4.72 3hriA1 ASP 58 HB2 -0.07 -0.01 0.11 -0.04 2.71 2.69 3hriA1 ASP 58 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.61 3hriA1 PHE 59 H 0.16 0.17 0.02 -0.55 8.34 8.13 3hriA1 PHE 59 HA -0.01 0.16 0.79 -0.75 4.62 4.81 3hriA1 PHE 59 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 3hriA1 PHE 59 HB3 -0.04 -0.05 0.06 -0.04 3.06 2.99 3hriA1 PHE 59 HD2 0.01 -0.02 -0.18 -0.04 7.28 7.04 3hriA1 PHE 59 HE2 0.09 0.00 -0.06 -0.04 7.38 7.37 3hriA1 PHE 59 HZ 0.18 -0.05 -0.06 -0.04 7.32 7.34 3hriA1 PRO 60 HA 0.04 0.20 0.62 -0.51 4.44 4.79 3hriA1 PRO 60 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 3hriA1 PRO 60 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3hriA1 PRO 60 HG2 -0.01 -0.12 0.03 -0.04 2.03 1.89 3hriA1 PRO 60 HG3 -0.02 0.12 0.03 -0.04 2.03 2.12 3hriA1 PRO 60 HD2 -0.06 0.18 0.01 -0.04 3.68 3.77 3hriA1 PRO 60 HD3 -0.04 0.10 -0.23 -0.04 3.65 3.45 3hriA1 PRO 61 HA 0.01 0.09 0.26 -0.51 4.44 4.29 3hriA1 PRO 61 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.31 3hriA1 PRO 61 HB3 -0.03 0.09 0.06 -0.04 2.02 2.10 3hriA1 PRO 61 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 3hriA1 PRO 61 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 3hriA1 PRO 61 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 3hriA1 PRO 61 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 3hriA1 GLU 62 H 0.01 0.11 -0.15 -0.55 8.60 8.02 3hriA1 GLU 62 HA 0.01 0.12 0.48 -0.75 4.29 4.14 3hriA1 GLU 62 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.07 3hriA1 GLU 62 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 3hriA1 GLU 62 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 3hriA1 GLU 62 HG3 0.00 -0.13 -0.03 -0.04 2.34 2.14 3hriA1 THR 63 H 0.02 0.21 -0.18 -0.55 8.28 7.78 3hriA1 THR 63 HA 0.02 0.07 0.37 -0.75 4.39 4.09 3hriA1 THR 63 HB 0.05 0.01 0.13 -0.04 4.32 4.46 3hriA1 THR 63 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 3hriA1 MET 64 H 0.09 0.71 -0.17 -0.55 8.47 8.55 3hriA1 MET 64 HA 0.04 -0.02 0.34 -0.75 4.52 4.13 3hriA1 MET 64 HB2 0.09 0.15 -0.09 -0.04 2.15 2.26 3hriA1 MET 64 HB3 0.02 0.05 -0.14 -0.04 2.03 1.91 3hriA1 MET 64 HG2 -0.04 0.02 -0.04 -0.04 2.63 2.53 3hriA1 MET 64 HG3 -0.08 -0.02 -0.09 -0.04 2.56 2.33 3hriA1 MET 64 HE3 -0.18 0.00 -0.01 -0.04 2.10 1.86 3hriA1 ARG 65 H 0.00 0.35 -0.66 -0.55 8.46 7.61 3hriA1 ARG 65 HA -0.02 0.04 0.41 -0.75 4.34 4.02 3hriA1 ARG 65 HB2 -0.01 0.30 0.12 -0.04 1.90 2.27 3hriA1 ARG 65 HB3 -0.04 0.02 0.00 -0.04 1.80 1.75 3hriA1 ARG 65 HG2 -0.02 -0.05 -0.15 -0.04 1.67 1.41 3hriA1 ARG 65 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 3hriA1 ARG 65 HD2 0.05 0.04 -0.38 -0.04 3.22 2.90 3hriA1 ARG 65 HD3 0.04 -0.01 -0.14 -0.04 3.22 3.06 3hriA1 LEU 66 H -0.02 0.34 -0.04 -0.55 8.37 8.10 3hriA1 LEU 66 HA -0.02 0.07 0.49 -0.75 4.35 4.13 3hriA1 LEU 66 HB2 -0.04 0.05 0.16 -0.04 1.64 1.77 3hriA1 LEU 66 HB3 0.01 0.18 0.21 -0.04 1.64 1.99 3hriA1 LEU 66 HG 0.03 -0.04 -0.22 -0.04 1.64 1.36 3hriA1 LEU 66 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.95 3hriA1 LEU 66 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 3hriA1 ARG 67 H -0.06 0.41 -0.14 -0.55 8.46 8.11 3hriA1 ARG 67 HA -0.28 0.01 0.50 -0.75 4.34 3.82 3hriA1 ARG 67 HB2 -0.25 0.01 0.08 -0.04 1.90 1.69 3hriA1 ARG 67 HB3 -0.36 0.11 0.11 -0.04 1.80 1.62 3hriA1 ARG 67 HG2 -1.15 0.03 -0.25 -0.04 1.67 0.26 3hriA1 ARG 67 HG3 -1.64 -0.07 0.03 -0.04 1.67 -0.05 3hriA1 ARG 67 HD2 -1.18 -0.04 -0.02 -0.04 3.22 1.93 3hriA1 ARG 67 HD3 -1.35 0.02 -0.02 -0.04 3.22 1.82 3hriA1 LYS 68 H -0.16 0.49 -0.27 -0.55 8.42 7.92 3hriA1 LYS 68 HA -0.15 -0.01 0.45 -0.75 4.32 3.85 3hriA1 LYS 68 HB2 -0.11 0.13 0.15 -0.04 1.87 1.99 3hriA1 LYS 68 HB3 -0.04 0.11 0.08 -0.04 1.79 1.91 3hriA1 LYS 68 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.40 3hriA1 LYS 68 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 3hriA1 LYS 68 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 3hriA1 LYS 68 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 3hriA1 LYS 68 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 3hriA1 LYS 68 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hriA1 TYR 69 H 0.04 0.40 -0.25 -0.55 8.29 7.93 3hriA1 TYR 69 HA -0.08 0.04 0.52 -0.75 4.56 4.29 3hriA1 TYR 69 HB2 -0.07 0.01 0.10 -0.04 3.06 3.06 3hriA1 TYR 69 HB3 -0.09 0.12 0.27 -0.04 2.98 3.24 3hriA1 TYR 69 HD2 -0.07 -0.01 -0.03 -0.04 7.15 7.00 3hriA1 TYR 69 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.76 3hriA1 LEU 70 H -0.00 0.55 -0.03 -0.55 8.37 8.35 3hriA1 LEU 70 HA -0.40 0.05 0.44 -0.75 4.35 3.69 3hriA1 LEU 70 HB2 0.03 0.05 0.14 -0.04 1.64 1.81 3hriA1 LEU 70 HB3 -0.00 0.06 0.20 -0.04 1.64 1.85 3hriA1 LEU 70 HG -0.22 -0.03 -0.14 -0.04 1.64 1.21 3hriA1 LEU 70 HD13 -0.15 -0.01 0.00 -0.04 0.93 0.73 3hriA1 LEU 70 HD23 0.25 -0.02 0.03 -0.04 0.89 1.11 3hriA1 PHE 71 H 0.00 0.70 -0.05 -0.55 8.34 8.44 3hriA1 PHE 71 HA -0.37 -0.04 0.38 -0.75 4.62 3.85 3hriA1 PHE 71 HB2 -0.12 0.11 0.16 -0.04 3.15 3.26 3hriA1 PHE 71 HB3 -0.12 -0.05 0.01 -0.04 3.06 2.86 3hriA1 PHE 71 HD2 -0.12 -0.07 -0.05 -0.04 7.28 6.99 3hriA1 PHE 71 HE2 -0.19 -0.02 -0.02 -0.04 7.38 7.12 3hriA1 PHE 71 HZ -0.28 -0.09 -0.02 -0.04 7.32 6.88 3hriA1 ASP 72 H -0.10 0.54 -0.37 -0.55 8.40 7.92 3hriA1 ASP 72 HA 0.04 -0.03 0.46 -0.75 4.63 4.36 3hriA1 ASP 72 HB2 -0.19 0.24 0.21 -0.04 2.71 2.92 3hriA1 ASP 72 HB3 -0.12 -0.07 -0.01 -0.04 2.70 2.46 3hriA1 VAL 73 H -0.46 0.41 -0.24 -0.55 8.24 7.40 3hriA1 VAL 73 HA -0.32 0.01 0.41 -0.75 4.13 3.47 3hriA1 VAL 73 HB -0.64 0.20 0.20 -0.04 2.12 1.84 3hriA1 VAL 73 HG13 -0.49 -0.02 -0.08 -0.04 0.97 0.34 3hriA1 VAL 73 HG23 -0.37 0.01 -0.02 -0.04 0.95 0.53 3hriA1 PHE 74 H -0.88 0.35 -0.17 -0.55 8.34 7.09 3hriA1 PHE 74 HA -1.84 -0.00 0.35 -0.75 4.62 2.38 3hriA1 PHE 74 HB2 -0.96 0.10 0.14 -0.04 3.15 2.40 3hriA1 PHE 74 HB3 -2.23 -0.03 0.01 -0.04 3.06 0.77 3hriA1 PHE 74 HD2 -1.23 -0.02 -0.03 -0.04 7.28 5.95 3hriA1 PHE 74 HE2 -0.41 -0.05 -0.08 -0.04 7.38 6.79 3hriA1 PHE 74 HZ 0.17 0.00 -0.06 -0.04 7.32 7.40 3hriA1 HIS 75 H -0.36 0.69 -0.03 -0.55 8.41 8.16 3hriA1 HIS 75 HA -0.22 -0.01 0.41 -0.75 4.63 4.06 3hriA1 HIS 75 HB2 -0.11 0.16 0.20 -0.04 3.26 3.47 3hriA1 HIS 75 HB3 -0.03 -0.04 -0.04 -0.04 3.20 3.05 3hriA1 HIS 75 HD2 0.01 -0.01 -0.19 -0.04 6.97 6.74 3hriA1 HIS 75 HE1 0.07 -0.04 -0.03 -0.04 7.75 7.71 3hriA1 SER 76 H -0.14 0.76 -0.10 -0.55 8.46 8.43 3hriA1 SER 76 HA -0.02 -0.00 0.37 -0.75 4.49 4.08 3hriA1 SER 76 HB2 -0.09 0.09 0.08 -0.04 3.95 3.99 3hriA1 SER 76 HB3 -0.14 0.06 0.10 -0.04 3.93 3.91 3hriA1 THR 77 H -0.27 0.68 -0.10 -0.55 8.28 8.04 3hriA1 THR 77 HA -0.01 0.02 0.44 -0.75 4.39 4.09 3hriA1 THR 77 HB -0.38 0.07 0.12 -0.04 4.32 4.09 3hriA1 THR 77 HG23 -0.26 -0.01 -0.07 -0.04 1.22 0.84 3hriA1 ALA 78 H -0.27 0.64 -0.13 -0.55 8.40 8.08 3hriA1 ALA 78 HA -0.06 -0.04 0.32 -0.75 4.34 3.81 3hriA1 ALA 78 HB3 -0.59 0.02 0.02 -0.04 1.41 0.82 3hriA1 ARG 79 H 0.00 0.44 -0.28 -0.55 8.46 8.07 3hriA1 ARG 79 HA 0.15 0.11 0.46 -0.75 4.34 4.31 3hriA1 ARG 79 HB2 0.07 0.12 0.12 -0.04 1.90 2.16 3hriA1 ARG 79 HB3 0.06 0.03 0.07 -0.04 1.80 1.92 3hriA1 ARG 79 HG2 0.08 -0.02 0.01 -0.04 1.67 1.70 3hriA1 ARG 79 HG3 0.09 -0.02 0.03 -0.04 1.67 1.73 3hriA1 ARG 79 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3hriA1 ARG 79 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 3hriA1 LYS 80 H 0.13 0.56 -0.07 -0.55 8.42 8.49 3hriA1 LYS 80 HA 0.12 0.02 0.53 -0.75 4.32 4.24 3hriA1 PHE 81 H 0.46 0.46 -0.31 -0.55 8.34 8.40 3hriA1 PHE 81 HA 0.17 0.06 0.43 -0.75 4.62 4.52 3hriA1 PHE 81 HB2 0.15 0.11 0.04 -0.04 3.15 3.41 3hriA1 PHE 81 HB3 0.42 -0.10 0.02 -0.04 3.06 3.36 3hriA1 PHE 81 HD2 0.11 0.01 -0.07 -0.04 7.28 7.28 3hriA1 PHE 81 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 3hriA1 PHE 81 HZ 0.05 0.02 -0.31 -0.04 7.32 7.04 3hriA1 GLY 82 H 0.26 0.31 -0.79 -0.55 8.43 7.65 3hriA1 GLY 82 HA2 0.16 0.05 0.26 -0.51 4.01 3.96 3hriA1 GLY 82 HA3 0.12 -0.03 0.39 -0.51 4.01 3.99 3hriA1 PHE 83 H 0.52 0.75 -0.01 -0.55 8.34 9.04 3hriA1 PHE 83 HA 0.22 0.14 0.78 -0.75 4.62 5.01 3hriA1 PHE 83 HB2 0.14 -0.00 0.02 -0.04 3.15 3.27 3hriA1 PHE 83 HB3 0.39 -0.03 -0.21 -0.04 3.06 3.16 3hriA1 PHE 83 HD2 0.24 0.04 -0.45 -0.04 7.28 7.07 3hriA1 PHE 83 HE2 0.16 -0.04 -0.25 -0.04 7.38 7.21 3hriA1 PHE 83 HZ 0.10 -0.11 -0.19 -0.04 7.32 7.08 3hriA1 GLU 84 H 0.26 0.65 0.37 -0.55 8.60 9.34 3hriA1 GLU 84 HA 0.18 0.10 0.78 -0.75 4.29 4.60 3hriA1 GLU 84 HB2 -0.10 -0.03 0.11 -0.04 2.09 2.03 3hriA1 GLU 84 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 3hriA1 GLU 84 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 3hriA1 GLU 84 HG3 0.08 0.06 0.03 -0.04 2.34 2.46 3hriA1 GLU 85 H 0.02 0.11 0.17 -0.55 8.60 8.36 3hriA1 GLU 85 HA -0.82 0.23 0.78 -0.75 4.29 3.74 3hriA1 GLU 85 HB2 -0.21 -0.01 0.09 -0.04 2.09 1.92 3hriA1 GLU 85 HB3 -0.18 -0.04 0.06 -0.04 1.99 1.79 3hriA1 GLU 85 HG2 -0.40 0.18 0.08 -0.04 2.34 2.16 3hriA1 GLU 85 HG3 -1.01 -0.04 0.01 -0.04 2.34 1.26 3hriA1 TYR 86 H -0.41 0.72 0.45 -0.55 8.29 8.51 3hriA1 TYR 86 HA -0.30 0.14 0.56 -0.75 4.56 4.21 3hriA1 TYR 86 HB2 -0.32 0.00 0.13 -0.04 3.06 2.83 3hriA1 TYR 86 HB3 -0.76 0.04 -0.06 -0.04 2.98 2.16 3hriA1 TYR 86 HD2 0.06 0.06 -0.18 -0.04 7.15 7.05 3hriA1 TYR 86 HE2 0.19 -0.03 -0.43 -0.04 6.85 6.54 3hriA1 ASP 87 H 0.05 0.36 0.20 -0.55 8.40 8.47 3hriA1 ASP 87 HA -0.17 0.02 0.31 -0.75 4.63 4.02 3hriA1 ASP 87 HB2 -0.11 0.10 -0.01 -0.04 2.71 2.65 3hriA1 ASP 87 HB3 -0.03 -0.00 -0.05 -0.04 2.70 2.58 3hriA1 SER 88 H 0.05 0.23 0.15 -0.55 8.46 8.34 3hriA1 SER 88 HA 0.08 0.16 0.48 -0.75 4.49 4.44 3hriA1 SER 88 HB2 0.11 0.03 -0.05 -0.04 3.95 4.00 3hriA1 SER 88 HB3 0.09 0.05 0.15 -0.04 3.93 4.18 3hriA1 PRO 89 HA 0.05 0.05 0.58 -0.51 4.44 4.61 3hriA1 PRO 89 HB2 0.05 0.31 0.07 -0.04 2.28 2.67 3hriA1 PRO 89 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 3hriA1 PRO 89 HG2 0.04 0.08 0.11 -0.04 2.03 2.22 3hriA1 PRO 89 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 3hriA1 PRO 89 HD2 0.06 0.11 0.19 -0.04 3.68 4.00 3hriA1 PRO 89 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 3hriA1 VAL 90 H 0.06 0.14 0.20 -0.55 8.24 8.09 3hriA1 VAL 90 HA 0.10 0.12 0.57 -0.75 4.13 4.17 3hriA1 VAL 90 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 3hriA1 VAL 90 HG13 0.15 0.04 0.07 -0.04 0.97 1.19 3hriA1 VAL 90 HG23 0.01 0.00 -0.00 -0.04 0.95 0.92 3hriA1 LEU 91 H 0.05 -0.00 -0.21 -0.55 8.37 7.66 3hriA1 LEU 91 HA 0.01 0.21 0.66 -0.75 4.35 4.48 3hriA1 LEU 91 HB2 0.05 -0.07 0.05 -0.04 1.64 1.63 3hriA1 LEU 91 HB3 0.04 0.00 0.04 -0.04 1.64 1.69 3hriA1 LEU 91 HG -0.00 0.02 -0.15 -0.04 1.64 1.47 3hriA1 LEU 91 HD13 0.14 0.02 -0.20 -0.04 0.93 0.86 3hriA1 LEU 91 HD23 0.19 0.00 -0.09 -0.04 0.89 0.96 3hriA1 GLU 92 H 0.07 0.64 0.27 -0.55 8.60 9.03 3hriA1 GLU 92 HA 0.06 0.17 0.86 -0.75 4.29 4.62 3hriA1 GLU 92 HB2 0.32 0.05 -0.02 -0.04 2.09 2.40 3hriA1 GLU 92 HB3 0.05 -0.05 0.01 -0.04 1.99 1.96 3hriA1 GLU 92 HG2 0.10 0.16 -0.48 -0.04 2.34 2.08 3hriA1 GLU 92 HG3 0.16 -0.03 -0.09 -0.04 2.34 2.33 3hriA1 SER 93 H 0.02 0.16 0.14 -0.55 8.46 8.23 3hriA1 SER 93 HA 0.04 0.20 0.57 -0.75 4.49 4.54 3hriA1 SER 93 HB2 0.06 0.10 0.13 -0.04 3.95 4.20 3hriA1 SER 93 HB3 -0.02 0.00 0.16 -0.04 3.93 4.04 3hriA1 GLU 94 H -0.01 0.46 0.15 -0.55 8.60 8.66 3hriA1 GLU 94 HA 0.12 0.09 0.30 -0.75 4.29 4.05 3hriA1 GLU 94 HB2 -0.02 0.06 -0.14 -0.04 2.09 1.94 3hriA1 GLU 94 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 3hriA1 GLU 94 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.13 3hriA1 GLU 94 HG3 0.01 0.05 -0.05 -0.04 2.34 2.32 3hriA1 GLU 95 H -0.04 0.14 -0.25 -0.55 8.60 7.91 3hriA1 GLU 95 HA -0.02 0.05 0.33 -0.75 4.29 3.90 3hriA1 LEU 96 H -0.09 0.55 -0.52 -0.55 8.37 7.75 3hriA1 LEU 96 HA -0.07 0.10 0.25 -0.75 4.35 3.88 3hriA1 LEU 96 HB2 -0.24 0.02 0.11 -0.04 1.64 1.49 3hriA1 LEU 96 HB3 -0.92 0.00 -0.03 -0.04 1.64 0.65 3hriA1 LEU 96 HG -0.41 -0.02 -0.09 -0.04 1.64 1.08 3hriA1 LEU 96 HD13 -0.14 0.01 0.01 -0.04 0.93 0.76 3hriA1 LEU 96 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 3hriA1 TYR 97 H -0.04 0.28 -0.16 -0.55 8.29 7.83 3hriA1 TYR 97 HA 0.08 0.12 0.54 -0.75 4.56 4.53 3hriA1 TYR 97 HB2 0.01 0.06 0.00 -0.04 3.06 3.09 3hriA1 TYR 97 HB3 0.02 -0.01 -0.03 -0.04 2.98 2.92 3hriA1 TYR 97 HD2 0.02 0.01 -0.08 -0.04 7.15 7.05 3hriA1 TYR 97 HE2 0.02 0.06 -0.13 -0.04 6.85 6.75 3hriA1 ILE 98 H 0.10 0.42 -0.02 -0.55 8.25 8.20 3hriA1 ILE 98 HA 0.04 0.15 0.30 -0.75 4.18 3.92 3hriA1 ILE 98 HB 0.04 0.04 0.00 -0.04 1.89 1.93 3hriA1 ILE 98 HG12 -0.00 -0.04 -0.24 -0.04 1.49 1.17 3hriA1 ILE 98 HG13 0.01 0.11 -0.50 -0.04 1.21 0.79 3hriA1 ILE 98 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 3hriA1 ILE 98 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 3hriA1 ARG 99 H 0.01 0.30 -0.59 -0.55 8.46 7.63 3hriA1 ARG 99 HA -0.05 0.05 0.54 -0.75 4.34 4.12 3hriA1 ARG 99 HB2 -0.02 0.16 0.07 -0.04 1.90 2.07 3hriA1 ARG 99 HB3 -0.07 0.07 -0.07 -0.04 1.80 1.69 3hriA1 ARG 99 HG2 -0.13 -0.00 0.04 -0.04 1.67 1.54 3hriA1 ARG 99 HG3 -0.06 -0.07 0.01 -0.04 1.67 1.51 3hriA1 ARG 99 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3hriA1 ARG 99 HD3 -0.36 -0.03 -0.20 -0.04 3.22 2.58 3hriA1 LYS 100 H 0.01 0.22 -0.25 -0.55 8.42 7.84 3hriA1 LYS 100 HA -0.16 0.09 0.52 -0.75 4.32 4.01 3hriA1 ALA 101 H 0.01 0.34 -0.01 -0.55 8.40 8.20 3hriA1 ALA 101 HA -0.03 0.22 0.80 -0.75 4.34 4.58 3hriA1 ALA 101 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.28 3hriA1 GLY 102 H -0.01 0.35 -0.04 -0.55 8.43 8.19 3hriA1 GLY 102 HA2 -0.01 0.15 0.35 -0.51 4.01 3.99 3hriA1 GLY 102 HA3 -0.01 0.11 0.73 -0.51 4.01 4.33 3hriA1 GLU 103 H -0.01 0.19 0.16 -0.55 8.60 8.40 3hriA1 GLU 103 HA -0.00 0.07 0.39 -0.75 4.29 4.00 3hriA1 GLU 103 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 3hriA1 GLU 103 HB3 -0.01 0.02 0.03 -0.04 1.99 2.00 3hriA1 GLU 103 HG2 -0.01 0.01 0.02 -0.04 2.34 2.33 3hriA1 GLU 103 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 3hriA1 GLU 104 H -0.01 0.12 -0.22 -0.55 8.60 7.95 3hriA1 GLU 104 HA -0.01 0.06 0.40 -0.75 4.29 3.99 3hriA1 GLU 104 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.02 3hriA1 GLU 104 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3hriA1 GLU 104 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.26 3hriA1 GLU 104 HG3 -0.01 -0.05 -0.18 -0.04 2.34 2.06 3hriA1 ILE 105 H -0.00 0.34 -0.48 -0.55 8.25 7.56 3hriA1 ILE 105 HA -0.01 0.09 0.24 -0.75 4.18 3.74 3hriA1 ILE 105 HB -0.01 0.01 0.00 -0.04 1.89 1.85 3hriA1 ILE 105 HG12 0.03 0.25 -0.15 -0.04 1.49 1.57 3hriA1 ILE 105 HG13 0.04 -0.02 -0.42 -0.04 1.21 0.76 3hriA1 ILE 105 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.76 3hriA1 ILE 105 HD13 0.08 -0.06 -0.36 -0.04 0.88 0.50 3hriA1 THR 106 H -0.00 0.41 -0.34 -0.55 8.28 7.80 3hriA1 THR 106 HA -0.01 0.04 0.51 -0.75 4.39 4.18 3hriA1 THR 106 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 3hriA1 THR 106 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 3hriA1 GLU 107 H -0.01 0.34 -0.22 -0.55 8.60 8.17 3hriA1 GLU 107 HA -0.01 0.13 0.62 -0.75 4.29 4.27 3hriA1 GLU 107 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 3hriA1 GLU 107 HB3 0.02 -0.02 0.10 -0.04 1.99 2.04 3hriA1 GLU 107 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 3hriA1 GLU 107 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.15 3hriA1 GLN 108 H -0.01 0.16 -0.29 -0.55 8.47 7.78 3hriA1 GLN 108 HA 0.03 0.32 0.89 -0.75 4.36 4.84 3hriA1 GLN 108 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.15 3hriA1 GLN 108 HB3 -0.01 -0.05 0.19 -0.04 2.02 2.11 3hriA1 GLN 108 HG2 -0.01 0.11 -0.01 -0.04 2.40 2.44 3hriA1 GLN 108 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.22 3hriA1 GLN 108 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3hriA1 GLN 108 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 3hriA1 MET 109 H -0.06 0.32 -0.34 -0.55 8.47 7.85 3hriA1 MET 109 HA -0.10 -0.07 0.64 -0.75 4.52 4.24 3hriA1 MET 109 HB2 0.00 0.11 0.12 -0.04 2.15 2.34 3hriA1 MET 109 HB3 -0.05 0.05 -0.14 -0.04 2.03 1.85 3hriA1 MET 109 HG2 -0.05 0.15 -0.02 -0.04 2.63 2.67 3hriA1 MET 109 HG3 -0.05 -0.05 -0.30 -0.04 2.56 2.12 3hriA1 MET 109 HE3 -0.08 -0.01 -0.16 -0.04 2.10 1.81 3hriA1 PHE 110 H 0.24 0.25 0.10 -0.55 8.34 8.38 3hriA1 PHE 110 HA -0.12 0.11 0.49 -0.75 4.62 4.35 3hriA1 PHE 110 HB2 -0.02 -0.09 0.25 -0.04 3.15 3.25 3hriA1 PHE 110 HB3 0.01 0.05 0.05 -0.04 3.06 3.13 3hriA1 PHE 110 HD2 0.07 0.06 -0.06 -0.04 7.28 7.30 3hriA1 PHE 110 HE2 0.34 -0.01 -0.24 -0.04 7.38 7.43 3hriA1 PHE 110 HZ 0.40 0.07 -0.11 -0.04 7.32 7.65 3hriA1 ASN 111 H -0.05 0.24 0.34 -0.55 8.53 8.52 3hriA1 ASN 111 HA -0.18 0.15 0.77 -0.75 4.76 4.75 3hriA1 ASN 111 HB2 -0.02 -0.04 0.09 -0.04 2.88 2.86 3hriA1 ASN 111 HB3 -0.06 -0.05 0.12 -0.04 2.79 2.77 3hriA1 ASN 111 HD21 -0.06 0.85 0.30 -0.04 7.03 8.08 3hriA1 ASN 111 HD22 -0.07 -0.15 0.15 -0.04 7.74 7.63 3hriA1 PHE 112 H -0.40 0.76 0.47 -0.55 8.34 8.62 3hriA1 PHE 112 HA -0.01 -0.01 0.10 -0.75 4.62 3.95 3hriA1 PHE 112 HB2 -0.01 -0.04 0.21 -0.04 3.15 3.28 3hriA1 PHE 112 HB3 -0.02 0.17 0.45 -0.04 3.06 3.62 3hriA1 PHE 112 HD2 -0.01 0.18 -0.34 -0.04 7.28 7.07 3hriA1 PHE 112 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.11 3hriA1 PHE 112 HZ -0.08 -0.05 -0.14 -0.04 7.32 7.01 3hriA1 ILE 113 H 0.21 0.14 0.18 -0.55 8.25 8.23 3hriA1 ILE 113 HA 0.09 0.20 0.71 -0.75 4.18 4.43 3hriA1 ILE 113 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 3hriA1 ILE 113 HG12 0.04 0.03 -0.05 -0.04 1.49 1.47 3hriA1 ILE 113 HG13 0.04 -0.01 -0.18 -0.04 1.21 1.02 3hriA1 ILE 113 HG23 0.06 -0.00 0.00 -0.04 0.93 0.96 3hriA1 ILE 113 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.84 3hriA1 THR 114 H 0.11 0.44 0.36 -0.55 8.28 8.65 3hriA1 THR 114 HA 0.07 0.14 0.51 -0.75 4.39 4.36 3hriA1 THR 114 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 3hriA1 THR 114 HG23 0.12 0.02 -0.24 -0.04 1.22 1.07 3hriA1 HIS 118 HA 0.00 -0.06 0.29 -0.75 4.63 4.11 3hriA1 HIS 118 HB2 0.01 0.04 0.07 -0.04 3.26 3.33 3hriA1 HIS 118 HB3 0.02 -0.08 -0.32 -0.04 3.20 2.77 3hriA1 HIS 118 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 3hriA1 HIS 118 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 3hriA1 ARG 119 H -0.15 0.07 0.16 -0.55 8.46 7.99 3hriA1 ARG 119 HA 0.02 0.20 0.57 -0.75 4.34 4.38 3hriA1 ARG 119 HB2 -0.06 -0.10 0.14 -0.04 1.90 1.84 3hriA1 ARG 119 HB3 -0.04 0.06 0.04 -0.04 1.80 1.82 3hriA1 ARG 119 HG2 0.00 0.03 -0.08 -0.04 1.67 1.58 3hriA1 ARG 119 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 3hriA1 ARG 119 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3hriA1 ARG 119 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 3hriA1 VAL 120 H -0.12 0.93 0.51 -0.55 8.24 9.01 3hriA1 VAL 120 HA -0.04 -0.09 0.79 -0.75 4.13 4.03 3hriA1 VAL 120 HB -0.09 0.04 -0.03 -0.04 2.12 2.00 3hriA1 VAL 120 HG13 0.12 -0.03 -0.37 -0.04 0.97 0.65 3hriA1 VAL 120 HG23 -0.25 0.01 -0.17 -0.04 0.95 0.51 3hriA1 ALA 121 H -0.08 0.71 0.31 -0.55 8.40 8.80 3hriA1 ALA 121 HA -0.38 0.27 0.78 -0.75 4.34 4.25 3hriA1 ALA 121 HB3 -0.06 -0.01 -0.16 -0.04 1.41 1.13 3hriA1 LEU 122 H -0.05 0.41 0.23 -0.55 8.37 8.42 3hriA1 LEU 122 HA -0.02 0.26 0.83 -0.75 4.35 4.66 3hriA1 LEU 122 HB2 0.07 -0.07 0.16 -0.04 1.64 1.76 3hriA1 LEU 122 HB3 -0.13 0.03 0.04 -0.04 1.64 1.54 3hriA1 LEU 122 HG -0.06 0.02 0.04 -0.04 1.64 1.60 3hriA1 LEU 122 HD13 -1.05 -0.01 -0.01 -0.04 0.93 -0.18 3hriA1 LEU 122 HD23 -0.27 -0.00 -0.09 -0.04 0.89 0.49 3hriA1 ARG 123 H 0.09 0.41 0.33 -0.55 8.46 8.73 3hriA1 ARG 123 HA -0.35 0.05 0.31 -0.75 4.34 3.59 3hriA1 ARG 123 HB2 0.13 0.09 0.14 -0.04 1.90 2.22 3hriA1 ARG 123 HB3 0.18 0.07 0.16 -0.04 1.80 2.17 3hriA1 ARG 123 HG2 0.15 -0.04 0.19 -0.04 1.67 1.93 3hriA1 ARG 123 HG3 0.08 -0.12 -0.21 -0.04 1.67 1.38 3hriA1 ARG 123 HD2 0.13 -0.07 -0.09 -0.04 3.22 3.15 3hriA1 ARG 123 HD3 0.13 0.11 0.04 -0.04 3.22 3.47 3hriA1 PRO 124 HA 0.04 0.03 0.71 -0.51 4.44 4.71 3hriA1 PRO 124 HB2 -0.02 -0.07 0.02 -0.04 2.28 2.18 3hriA1 PRO 124 HB3 -0.00 0.21 0.19 -0.04 2.02 2.37 3hriA1 PRO 124 HG2 -0.18 -0.05 -0.04 -0.04 2.03 1.71 3hriA1 PRO 124 HG3 -0.21 0.06 0.03 -0.04 2.03 1.86 3hriA1 PRO 124 HD2 -0.92 0.01 0.21 -0.04 3.68 2.94 3hriA1 PRO 124 HD3 -0.55 0.25 0.16 -0.04 3.65 3.47 3hriA1 GLU 125 H -0.02 0.29 0.04 -0.55 8.60 8.36 3hriA1 GLU 125 HA 0.06 0.12 0.32 -0.75 4.29 4.04 3hriA1 GLU 125 HB2 0.07 -0.19 0.03 -0.04 2.09 1.96 3hriA1 GLU 125 HB3 0.04 0.18 0.03 -0.04 1.99 2.20 3hriA1 GLU 125 HG2 0.02 0.02 -0.25 -0.04 2.34 2.09 3hriA1 GLU 125 HG3 0.16 -0.02 -0.16 -0.04 2.34 2.28 3hriA1 MET 126 H 0.10 0.13 0.07 -0.55 8.47 8.22 3hriA1 MET 126 HA 0.13 0.20 0.47 -0.75 4.52 4.58 3hriA1 MET 126 HB2 0.08 0.10 -0.03 -0.04 2.15 2.25 3hriA1 MET 126 HB3 0.12 -0.02 0.03 -0.04 2.03 2.11 3hriA1 MET 126 HG2 0.07 0.04 -0.08 -0.04 2.63 2.61 3hriA1 MET 126 HG3 0.25 -0.06 -0.20 -0.04 2.56 2.52 3hriA1 MET 126 HE3 0.00 0.00 -0.09 -0.04 2.10 1.98 3hriA1 THR 127 H 0.11 0.05 -0.03 -0.55 8.28 7.86 3hriA1 THR 127 HA 0.09 0.02 0.12 -0.75 4.39 3.87 3hriA1 THR 127 HB 0.07 0.08 -0.01 -0.04 4.32 4.43 3hriA1 THR 127 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.98 3hriA1 PRO 128 HA -0.35 0.07 0.36 -0.51 4.44 4.01 3hriA1 PRO 128 HB2 -0.17 0.04 -0.10 -0.04 2.28 2.01 3hriA1 PRO 128 HB3 -0.15 0.14 -0.01 -0.04 2.02 1.96 3hriA1 PRO 128 HG2 0.37 0.05 -0.09 -0.04 2.03 2.32 3hriA1 PRO 128 HG3 0.18 0.07 -0.04 -0.04 2.03 2.19 3hriA1 PRO 128 HD2 0.19 0.18 -0.59 -0.04 3.68 3.43 3hriA1 PRO 128 HD3 0.10 0.01 -0.09 -0.04 3.65 3.63 3hriA1 SER 129 H 0.04 0.46 -0.25 -0.55 8.46 8.16 3hriA1 SER 129 HA -0.08 0.05 0.46 -0.75 4.49 4.16 3hriA1 SER 129 HB2 0.13 0.09 0.07 -0.04 3.95 4.20 3hriA1 SER 129 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.95 3hriA1 LEU 130 H 0.05 0.33 -0.17 -0.55 8.37 8.03 3hriA1 LEU 130 HA -0.05 0.05 0.35 -0.75 4.35 3.94 3hriA1 LEU 130 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.61 3hriA1 LEU 130 HB3 -0.03 0.17 0.10 -0.04 1.64 1.83 3hriA1 LEU 130 HG -0.23 -0.00 -0.33 -0.04 1.64 1.04 3hriA1 LEU 130 HD13 -0.35 0.00 -0.09 -0.04 0.93 0.45 3hriA1 LEU 130 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3hriA1 ALA 131 H -0.19 0.45 -0.16 -0.55 8.40 7.95 3hriA1 ALA 131 HA -0.18 0.01 0.34 -0.75 4.34 3.75 3hriA1 ALA 131 HB3 -0.33 0.03 0.00 -0.04 1.41 1.08 3hriA1 ARG 132 H -0.31 0.47 -0.08 -0.55 8.46 7.99 3hriA1 ARG 132 HA -0.13 0.03 0.46 -0.75 4.34 3.94 3hriA1 ARG 132 HB2 -0.21 0.04 0.15 -0.04 1.90 1.83 3hriA1 ARG 132 HB3 -0.10 0.13 0.13 -0.04 1.80 1.90 3hriA1 ARG 132 HG2 -0.04 0.01 -0.14 -0.04 1.67 1.46 3hriA1 ARG 132 HG3 -0.07 -0.01 0.07 -0.04 1.67 1.62 3hriA1 ARG 132 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 3hriA1 ARG 132 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.07 3hriA1 GLN 133 H -0.06 0.48 -0.37 -0.55 8.47 7.97 3hriA1 GLN 133 HA 0.03 0.04 0.62 -0.75 4.36 4.29 3hriA1 GLN 133 HB2 0.09 0.10 0.17 -0.04 2.15 2.47 3hriA1 GLN 133 HB3 0.28 -0.04 -0.03 -0.04 2.02 2.19 3hriA1 GLN 133 HG2 0.10 -0.04 0.04 -0.04 2.40 2.46 3hriA1 GLN 133 HG3 0.12 0.05 -0.00 -0.04 2.39 2.51 3hriA1 GLN 133 HE21 0.10 -0.00 0.03 -0.04 6.97 7.06 3hriA1 GLN 133 HE22 0.17 -0.02 0.02 -0.04 7.69 7.82 3hriA1 LEU 134 H -0.20 0.66 0.09 -0.55 8.37 8.38 3hriA1 LEU 134 HA -0.31 0.02 0.42 -0.75 4.35 3.72 3hriA1 LEU 134 HB2 -0.22 0.04 0.14 -0.04 1.64 1.56 3hriA1 LEU 134 HB3 -0.26 -0.03 -0.02 -0.04 1.64 1.29 3hriA1 LEU 134 HG -0.50 0.22 -0.06 -0.04 1.64 1.27 3hriA1 LEU 134 HD13 -0.28 -0.04 -0.11 -0.04 0.93 0.47 3hriA1 LEU 134 HD23 -1.10 -0.01 -0.06 -0.04 0.89 -0.31 3hriA1 LEU 135 H -0.11 0.77 -0.12 -0.55 8.37 8.37 3hriA1 LEU 135 HA -0.05 0.00 0.45 -0.75 4.35 4.00 3hriA1 LEU 135 HB2 -0.06 0.08 0.11 -0.04 1.64 1.73 3hriA1 LEU 135 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.50 3hriA1 LEU 135 HG -0.06 0.05 -0.04 -0.04 1.64 1.55 3hriA1 LEU 135 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.75 3hriA1 LEU 135 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.72 3hriA1 ALA 136 H -0.03 0.45 -0.16 -0.55 8.40 8.12 3hriA1 ALA 136 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 3hriA1 ALA 136 HB3 0.01 0.04 0.15 -0.04 1.41 1.56 3hriA1 LYS 137 H -0.01 0.37 -0.38 -0.55 8.42 7.85 3hriA1 LYS 137 HA 0.03 0.01 0.42 -0.75 4.32 4.02 3hriA1 LYS 137 HB2 -0.03 0.17 0.09 -0.04 1.87 2.07 3hriA1 LYS 137 HB3 0.03 -0.12 -0.03 -0.04 1.79 1.63 3hriA1 LYS 137 HG2 0.10 -0.05 -0.03 -0.04 1.46 1.43 3hriA1 LYS 137 HG3 0.12 0.12 0.01 -0.04 1.46 1.66 3hriA1 LYS 137 HD2 0.26 -0.03 -0.03 -0.04 1.69 1.85 3hriA1 LYS 137 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.69 3hriA1 LYS 137 HE2 0.18 0.01 -0.03 -0.04 2.99 3.10 3hriA1 LYS 137 HE3 0.42 -0.02 -0.04 -0.04 2.99 3.31 3hriA1 GLY 138 H -0.03 0.32 -0.25 -0.55 8.43 7.93 3hriA1 GLY 138 HA2 -0.02 0.05 0.33 -0.51 4.01 3.87 3hriA1 GLY 138 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.78 3hriA1 ARG 139 H -0.01 0.12 0.20 -0.55 8.46 8.22 3hriA1 ARG 139 HA -0.02 0.15 0.57 -0.75 4.34 4.29 3hriA1 SER 140 H 0.00 0.32 -0.15 -0.55 8.46 8.08 3hriA1 SER 140 HA 0.01 0.08 0.69 -0.75 4.49 4.52 3hriA1 SER 140 HB2 0.02 -0.07 0.11 -0.04 3.95 3.96 3hriA1 SER 140 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 3hriA1 LEU 141 H -0.00 0.29 -0.42 -0.55 8.37 7.69 3hriA1 LEU 141 HA 0.04 -0.01 0.49 -0.75 4.35 4.12 3hriA1 LEU 141 HB2 -0.04 0.03 -0.03 -0.04 1.64 1.56 3hriA1 LEU 141 HB3 -0.06 0.02 -0.02 -0.04 1.64 1.54 3hriA1 LEU 141 HG -0.14 -0.03 -0.03 -0.04 1.64 1.40 3hriA1 LEU 141 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.47 3hriA1 LEU 141 HD23 0.05 0.03 -0.10 -0.04 0.89 0.83 3hriA1 LEU 142 H 0.05 0.11 0.12 -0.55 8.37 8.10 3hriA1 LEU 142 HA 0.01 0.08 0.50 -0.75 4.35 4.18 3hriA1 LEU 142 HB2 0.02 0.06 -0.02 -0.04 1.64 1.66 3hriA1 LEU 142 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 3hriA1 LEU 142 HG 0.07 0.01 0.07 -0.04 1.64 1.75 3hriA1 LEU 142 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 3hriA1 LEU 142 HD23 0.08 -0.02 0.12 -0.04 0.89 1.03 3hriA1 LEU 143 H -0.01 0.16 0.17 -0.55 8.37 8.14 3hriA1 LEU 143 HA -0.03 0.05 0.60 -0.75 4.35 4.22 3hriA1 LEU 143 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 3hriA1 LEU 143 HB3 -0.03 -0.04 0.15 -0.04 1.64 1.68 3hriA1 LEU 143 HG -0.04 0.18 -0.12 -0.04 1.64 1.62 3hriA1 LEU 143 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 3hriA1 LEU 143 HD23 -0.09 0.01 -0.28 -0.04 0.89 0.49 3hriA1 PRO 144 HA -0.04 0.17 0.55 -0.51 4.44 4.61 3hriA1 PRO 144 HB2 -0.04 0.01 -0.09 -0.04 2.28 2.13 3hriA1 PRO 144 HB3 -0.02 -0.08 -0.06 -0.04 2.02 1.82 3hriA1 PRO 144 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 3hriA1 PRO 144 HG3 -0.01 -0.05 0.02 -0.04 2.03 1.94 3hriA1 PRO 144 HD2 -0.00 0.13 0.43 -0.04 3.68 4.19 3hriA1 PRO 144 HD3 -0.01 0.04 0.05 -0.04 3.65 3.69 3hriA1 ALA 145 H -0.07 0.51 0.36 -0.55 8.40 8.65 3hriA1 ALA 145 HA 0.07 0.19 0.91 -0.75 4.34 4.76 3hriA1 ALA 145 HB3 -0.07 0.05 0.05 -0.04 1.41 1.40 3hriA1 LYS 146 H 0.11 0.27 0.14 -0.55 8.42 8.39 3hriA1 LYS 146 HA -0.08 0.19 1.11 -0.75 4.32 4.79 3hriA1 LYS 146 HB2 -0.44 0.15 0.24 -0.04 1.87 1.78 3hriA1 LYS 146 HB3 -1.62 -0.01 0.01 -0.04 1.79 0.13 3hriA1 LYS 146 HG2 -0.19 -0.11 -0.39 -0.04 1.46 0.73 3hriA1 LYS 146 HG3 -0.18 0.10 -0.11 -0.04 1.46 1.23 3hriA1 LYS 146 HD2 -0.50 -0.06 -0.09 -0.04 1.69 0.99 3hriA1 LYS 146 HD3 -0.14 -0.10 -0.11 -0.04 1.68 1.29 3hriA1 LYS 146 HE2 -0.12 -0.03 -0.04 -0.04 2.99 2.76 3hriA1 LYS 146 HE3 -0.44 0.17 -0.11 -0.04 2.99 2.57 3hriA1 TRP 147 H 0.35 0.57 0.34 -0.55 7.97 8.67 3hriA1 TRP 147 HA 0.25 0.34 0.97 -0.75 4.62 5.42 3hriA1 TRP 147 HB2 -0.06 -0.05 0.07 -0.04 3.23 3.15 3hriA1 TRP 147 HB3 -0.07 -0.02 -0.09 -0.04 3.23 3.01 3hriA1 TRP 147 HD1 -0.00 -0.15 -0.72 -0.04 7.22 6.31 3hriA1 TRP 147 HE1 -0.03 0.03 -0.08 -0.04 10.20 10.08 3hriA1 TRP 147 HE3 -1.16 -0.07 -0.10 -0.04 7.59 6.22 3hriA1 TRP 147 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 3hriA1 TRP 147 HZ3 -0.26 -0.02 -0.07 -0.04 7.13 6.74 3hriA1 TRP 147 HH2 -0.07 0.04 -0.10 -0.04 7.19 7.01 3hriA1 TYR 148 H 0.45 0.79 0.37 -0.55 8.29 9.35 3hriA1 TYR 148 HA 0.31 0.03 0.62 -0.75 4.56 4.77 3hriA1 TYR 148 HB2 0.20 0.23 0.21 -0.04 3.06 3.66 3hriA1 TYR 148 HB3 0.34 -0.05 -0.17 -0.04 2.98 3.06 3hriA1 TYR 148 HD2 0.29 0.07 -0.42 -0.04 7.15 7.05 3hriA1 TYR 148 HE2 0.01 0.01 -0.22 -0.04 6.85 6.61 3hriA1 SER 149 H 0.12 0.35 0.18 -0.55 8.46 8.57 3hriA1 SER 149 HA -0.45 0.16 0.54 -0.75 4.49 3.98 3hriA1 SER 149 HB2 -0.40 -0.05 0.14 -0.04 3.95 3.60 3hriA1 SER 149 HB3 -1.22 0.23 0.03 -0.04 3.93 2.93 3hriA1 ILE 150 H -0.13 0.17 0.09 -0.55 8.25 7.84 3hriA1 ILE 150 HA -0.05 0.34 0.93 -0.75 4.18 4.65 3hriA1 ILE 150 HB -0.23 -0.00 0.15 -0.04 1.89 1.77 3hriA1 ILE 150 HG12 -0.05 0.12 -0.20 -0.04 1.49 1.32 3hriA1 ILE 150 HG13 -0.10 -0.02 -0.20 -0.04 1.21 0.85 3hriA1 ILE 150 HG23 -0.92 -0.02 -0.05 -0.04 0.93 -0.10 3hriA1 ILE 150 HD13 -0.57 -0.01 -0.02 -0.04 0.88 0.24 3hriA1 PRO 151 HA 0.07 0.02 0.37 -0.51 4.44 4.39 3hriA1 PRO 151 HB2 0.02 0.25 -0.08 -0.04 2.28 2.43 3hriA1 PRO 151 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3hriA1 PRO 151 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 3hriA1 PRO 151 HG3 0.01 -0.07 -0.04 -0.04 2.03 1.90 3hriA1 PRO 151 HD2 0.00 0.55 0.08 -0.04 3.68 4.27 3hriA1 PRO 151 HD3 -0.09 -0.08 -0.26 -0.04 3.65 3.19 3hriA1 GLN 152 H 0.06 0.08 0.22 -0.55 8.47 8.28 3hriA1 GLN 152 HA -0.51 0.17 0.88 -0.75 4.36 4.14 3hriA1 GLN 152 HB2 -0.23 -0.03 0.15 -0.04 2.15 2.00 3hriA1 GLN 152 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 3hriA1 GLN 152 HG2 -0.88 0.10 0.08 -0.04 2.40 1.66 3hriA1 GLN 152 HG3 -1.62 -0.06 -0.07 -0.04 2.39 0.60 3hriA1 GLN 152 HE21 0.12 0.02 -0.02 -0.04 6.97 7.05 3hriA1 GLN 152 HE22 -0.45 -0.04 -0.06 -0.04 7.69 7.10 3hriA1 CYS 153 H -0.65 0.50 0.36 -0.55 8.50 8.16 3hriA1 CYS 153 HA -0.00 0.22 0.65 -0.75 4.58 4.70 3hriA1 CYS 153 HB2 -0.70 -0.03 -0.12 -0.04 2.97 2.08 3hriA1 CYS 153 HB3 -0.15 0.02 -0.25 -0.04 2.97 2.54 3hriA1 TRP 154 H 0.14 0.75 0.38 -0.55 7.97 8.70 3hriA1 TRP 154 HA 0.06 0.28 1.01 -0.75 4.62 5.21 3hriA1 TRP 154 HB2 0.04 0.03 -0.06 -0.04 3.23 3.20 3hriA1 TRP 154 HB3 0.03 -0.02 -0.04 -0.04 3.23 3.16 3hriA1 TRP 154 HD1 -0.08 0.04 -0.24 -0.04 7.22 6.90 3hriA1 TRP 154 HE1 -0.11 -0.06 -0.13 -0.04 10.20 9.86 3hriA1 TRP 154 HE3 -0.42 0.07 0.00 -0.04 7.59 7.20 3hriA1 TRP 154 HZ2 -0.07 -0.04 -0.04 -0.04 7.44 7.25 3hriA1 TRP 154 HZ3 -0.16 0.04 -0.09 -0.04 7.13 6.88 3hriA1 TRP 154 HH2 -0.06 -0.03 -0.05 -0.04 7.19 7.01 3hriA1 ARG 155 H 0.32 0.48 0.18 -0.55 8.46 8.89 3hriA1 ARG 155 HA 0.18 0.23 0.98 -0.75 4.34 4.98 3hriA1 ARG 155 HB2 0.12 -0.01 -0.11 -0.04 1.90 1.86 3hriA1 ARG 155 HB3 0.12 -0.13 0.06 -0.04 1.80 1.80 3hriA1 ARG 155 HG2 0.04 0.00 -0.20 -0.04 1.67 1.47 3hriA1 ARG 155 HG3 0.04 0.20 0.12 -0.04 1.67 1.99 3hriA1 ARG 155 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 3hriA1 ARG 155 HD3 0.04 -0.10 -0.04 -0.04 3.22 3.08 3hriA1 TYR 156 H -0.03 0.34 -0.05 -0.55 8.29 7.99 3hriA1 TYR 156 HA -0.20 0.07 0.62 -0.75 4.56 4.30 3hriA1 TYR 156 HB2 -1.28 -0.09 -0.17 -0.04 3.06 1.48 3hriA1 TYR 156 HB3 -0.36 0.02 -0.14 -0.04 2.98 2.45 3hriA1 TYR 156 HD2 -0.27 0.08 -0.02 -0.04 7.15 6.89 3hriA1 TYR 156 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.77 3hriA1 GLU 157 H -0.12 0.22 0.17 -0.55 8.60 8.33 3hriA1 GLU 157 HA -0.19 0.15 0.70 -0.75 4.29 4.20 3hriA1 GLU 157 HB2 -0.02 -0.03 -0.10 -0.04 2.09 1.91 3hriA1 GLU 157 HB3 -0.05 0.07 0.14 -0.04 1.99 2.11 3hriA1 GLU 157 HG2 -0.04 0.15 -0.18 -0.04 2.34 2.22 3hriA1 GLU 157 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.16 3hriA1 ALA 158 H -0.08 0.12 0.13 -0.55 8.40 8.01 3hriA1 ALA 158 HA -0.09 0.16 0.81 -0.75 4.34 4.47 3hriA1 ALA 158 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.39 3hriA1 ILE 159 H -0.02 0.01 0.12 -0.55 8.25 7.80 3hriA1 ILE 159 HA 0.00 0.50 0.69 -0.75 4.18 4.62 3hriA1 ILE 159 HB 0.01 -0.08 0.10 -0.04 1.89 1.88 3hriA1 ILE 159 HG12 0.04 -0.08 -0.14 -0.04 1.49 1.27 3hriA1 ILE 159 HG13 0.03 0.06 -0.05 -0.04 1.21 1.20 3hriA1 ILE 159 HG23 0.01 0.00 -0.14 -0.04 0.93 0.77 3hriA1 ILE 159 HD13 0.02 -0.00 -0.40 -0.04 0.88 0.46 3hriA1 THR 160 H -0.00 0.03 0.10 -0.55 8.28 7.85 3hriA1 THR 160 HA 0.00 0.21 0.59 -0.75 4.39 4.44 3hriA1 THR 160 HB 0.00 0.04 0.18 -0.04 4.32 4.50 3hriA1 THR 160 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 3hriA1 ARG 161 H -0.01 0.05 -0.80 -0.55 8.46 7.14 3hriA1 ARG 161 HA -0.01 0.19 0.71 -0.75 4.34 4.48 3hriA1 GLY 162 H 0.00 0.20 -0.23 -0.55 8.43 7.85 3hriA1 GLY 162 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 3hriA1 GLY 162 HA3 -0.00 0.03 0.45 -0.51 4.01 3.98 3hriA1 ARG 163 H -0.01 0.20 0.23 -0.55 8.46 8.33 3hriA1 ARG 163 HA -0.00 0.02 0.29 -0.75 4.34 3.90 3hriA1 ARG 163 HB2 -0.01 0.07 0.16 -0.04 1.90 2.09 3hriA1 ARG 163 HB3 0.01 -0.14 0.14 -0.04 1.80 1.76 3hriA1 ARG 163 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 3hriA1 ARG 163 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.61 3hriA1 ARG 163 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 3hriA1 ARG 163 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 3hriA1 ARG 164 H 0.02 0.02 0.14 -0.55 8.46 8.09 3hriA1 ARG 164 HA 0.02 0.20 0.93 -0.75 4.34 4.74 3hriA1 ARG 164 HB2 0.01 0.04 0.22 -0.04 1.90 2.13 3hriA1 ARG 164 HB3 0.01 0.08 -0.10 -0.04 1.80 1.75 3hriA1 ARG 164 HG2 0.02 -0.13 0.07 -0.04 1.67 1.58 3hriA1 ARG 164 HG3 0.01 0.16 0.10 -0.04 1.67 1.91 3hriA1 ARG 164 HD2 0.04 -0.03 0.09 -0.04 3.22 3.28 3hriA1 ARG 164 HD3 0.02 0.02 0.05 -0.04 3.22 3.26 3hriA1 ARG 165 H 0.05 0.05 0.04 -0.55 8.46 8.05 3hriA1 ARG 165 HA 0.16 0.23 0.53 -0.75 4.34 4.51 3hriA1 ARG 165 HB2 0.13 0.22 -0.30 -0.04 1.90 1.91 3hriA1 ARG 165 HB3 0.34 -0.04 0.02 -0.04 1.80 2.07 3hriA1 ARG 165 HG2 0.24 -0.00 0.18 -0.04 1.67 2.05 3hriA1 ARG 165 HG3 0.10 -0.08 -0.19 -0.04 1.67 1.46 3hriA1 ARG 165 HD2 0.23 0.24 -0.14 -0.04 3.22 3.50 3hriA1 ARG 165 HD3 0.56 -0.05 -0.04 -0.04 3.22 3.64 3hriA1 GLU 166 H -0.07 0.44 -0.29 -0.55 8.60 8.13 3hriA1 GLU 166 HA -0.76 0.26 0.96 -0.75 4.29 4.00 3hriA1 GLU 166 HB2 -1.21 0.04 -0.00 -0.04 2.09 0.87 3hriA1 GLU 166 HB3 -0.31 0.19 0.24 -0.04 1.99 2.07 3hriA1 GLU 166 HG2 -0.93 0.01 0.03 -0.04 2.34 1.40 3hriA1 GLU 166 HG3 -0.77 -0.03 0.03 -0.04 2.34 1.52 3hriA1 HIS 167 H -0.61 0.53 0.31 -0.55 8.41 8.09 3hriA1 HIS 167 HA -0.05 0.06 0.55 -0.75 4.63 4.43 3hriA1 HIS 167 HB2 0.03 -0.12 0.19 -0.04 3.26 3.32 3hriA1 HIS 167 HB3 -0.05 0.05 -0.14 -0.04 3.20 3.02 3hriA1 HIS 167 HD2 0.04 0.19 -0.38 -0.04 6.97 6.77 3hriA1 HIS 167 HE1 -0.02 0.10 -0.12 -0.04 7.75 7.67 3hriA1 TYR 168 H 0.34 0.08 0.17 -0.55 8.29 8.33 3hriA1 TYR 168 HA 0.01 0.32 0.90 -0.75 4.56 5.04 3hriA1 TYR 168 HB2 0.42 -0.08 0.07 -0.04 3.06 3.43 3hriA1 TYR 168 HB3 0.24 0.08 -0.03 -0.04 2.98 3.23 3hriA1 TYR 168 HD2 0.15 0.08 -0.06 -0.04 7.15 7.28 3hriA1 TYR 168 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 3hriA1 GLN 169 H 0.15 0.41 -0.08 -0.55 8.47 8.41 3hriA1 GLN 169 HA 0.20 0.11 0.68 -0.75 4.36 4.60 3hriA1 GLN 169 HB2 0.33 0.01 -0.46 -0.04 2.15 1.99 3hriA1 GLN 169 HB3 0.10 0.13 -0.15 -0.04 2.02 2.05 3hriA1 GLN 169 HG2 0.09 -0.01 -0.53 -0.04 2.40 1.92 3hriA1 GLN 169 HG3 0.15 -0.10 -0.34 -0.04 2.39 2.06 3hriA1 GLN 169 HE21 0.12 -0.07 -0.07 -0.04 6.97 6.91 3hriA1 GLN 169 HE22 0.08 0.05 -0.14 -0.04 7.69 7.64 3hriA1 TRP 170 H 0.00 0.54 0.15 -0.55 7.97 8.12 3hriA1 TRP 170 HA -0.32 0.24 0.93 -0.75 4.62 4.71 3hriA1 TRP 170 HB2 -1.85 -0.02 0.16 -0.04 3.23 1.47 3hriA1 TRP 170 HB3 -0.70 -0.06 0.28 -0.04 3.23 2.70 3hriA1 TRP 170 HD1 -0.14 0.14 0.08 -0.04 7.22 7.26 3hriA1 TRP 170 HE1 -0.41 -0.02 -0.03 -0.04 10.20 9.69 3hriA1 TRP 170 HE3 -1.00 -0.03 -0.02 -0.04 7.59 6.50 3hriA1 TRP 170 HZ2 -0.44 0.00 -0.08 -0.04 7.44 6.88 3hriA1 TRP 170 HZ3 -0.37 -0.02 -0.10 -0.04 7.13 6.60 3hriA1 TRP 170 HH2 -0.30 0.03 -0.15 -0.04 7.19 6.73 3hriA1 ASN 171 H 0.04 0.48 0.35 -0.55 8.53 8.86 3hriA1 ASN 171 HA -0.20 0.25 0.99 -0.75 4.76 5.04 3hriA1 ASN 171 HB2 0.05 0.01 0.12 -0.04 2.88 3.02 3hriA1 ASN 171 HB3 0.08 -0.05 0.07 -0.04 2.79 2.84 3hriA1 ASN 171 HD21 0.10 -0.14 -0.02 -0.04 7.03 6.93 3hriA1 ASN 171 HD22 0.11 0.04 -0.04 -0.04 7.74 7.81 3hriA1 MET 172 H -0.25 0.14 0.16 -0.55 8.47 7.97 3hriA1 MET 172 HA -0.12 0.16 0.75 -0.75 4.52 4.55 3hriA1 MET 172 HB2 -1.74 0.11 -0.48 -0.04 2.15 -0.00 3hriA1 MET 172 HB3 -1.90 -0.13 0.06 -0.04 2.03 0.02 3hriA1 MET 172 HG2 -1.10 -0.05 -0.11 -0.04 2.63 1.33 3hriA1 MET 172 HG3 -0.78 0.00 -0.12 -0.04 2.56 1.62 3hriA1 MET 172 HE3 -0.99 -0.01 -0.12 -0.04 2.10 0.94 3hriA1 ASP 173 H 0.31 0.69 0.31 -0.55 8.40 9.16 3hriA1 ASP 173 HA 0.08 0.20 1.22 -0.75 4.63 5.37 3hriA1 ASP 173 HB2 0.17 0.05 0.11 -0.04 2.71 3.00 3hriA1 ASP 173 HB3 0.08 0.03 -0.05 -0.04 2.70 2.72 3hriA1 ILE 174 H 0.10 0.49 0.39 -0.55 8.25 8.68 3hriA1 ILE 174 HA -0.01 0.23 1.06 -0.75 4.18 4.71 3hriA1 ILE 174 HB 0.07 -0.11 0.14 -0.04 1.89 1.95 3hriA1 ILE 174 HG12 -0.01 0.11 -0.08 -0.04 1.49 1.46 3hriA1 ILE 174 HG13 0.36 -0.06 -0.15 -0.04 1.21 1.32 3hriA1 ILE 174 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3hriA1 ILE 174 HD13 0.25 0.00 -0.05 -0.04 0.88 1.05 3hriA1 ILE 175 H -0.08 0.78 0.39 -0.55 8.25 8.80 3hriA1 ILE 175 HA -0.04 0.16 1.10 -0.75 4.18 4.64 3hriA1 ILE 175 HB -0.11 0.08 0.14 -0.04 1.89 1.96 3hriA1 ILE 175 HG12 -0.21 -0.06 0.06 -0.04 1.49 1.23 3hriA1 ILE 175 HG13 -0.14 0.02 -0.27 -0.04 1.21 0.78 3hriA1 ILE 175 HG23 -0.22 0.05 -0.21 -0.04 0.93 0.50 3hriA1 ILE 175 HD13 -0.37 0.01 -0.07 -0.04 0.88 0.41 3hriA1 GLY 176 H -0.04 0.47 0.15 -0.55 8.43 8.47 3hriA1 GLY 176 HA2 -0.03 0.07 0.33 -0.51 4.01 3.86 3hriA1 GLY 176 HA3 -0.04 0.13 0.76 -0.51 4.01 4.35 3hriA1 VAL 177 H -0.01 0.13 -0.20 -0.55 8.24 7.62 3hriA1 VAL 177 HA -0.00 0.18 0.79 -0.75 4.13 4.34 3hriA1 VAL 177 HB 0.00 -0.00 -0.07 -0.04 2.12 2.01 3hriA1 VAL 177 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 3hriA1 VAL 177 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 3hriA1 LYS 178 H 0.00 0.24 0.14 -0.55 8.42 8.25 3hriA1 LYS 178 HA 0.01 0.06 0.43 -0.75 4.32 4.07 3hriA1 LYS 178 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 3hriA1 LYS 178 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 3hriA1 LYS 178 HG2 0.00 0.03 0.01 -0.04 1.46 1.45 3hriA1 LYS 178 HG3 0.00 0.05 0.03 -0.04 1.46 1.50 3hriA1 LYS 178 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 3hriA1 LYS 178 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 3hriA1 LYS 178 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 3hriA1 LYS 178 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 3hriA1 SER 179 H 0.02 0.03 -0.12 -0.55 8.46 7.84 3hriA1 SER 179 HA 0.03 0.17 0.23 -0.75 4.49 4.17 3hriA1 SER 179 HB2 0.02 -0.01 0.15 -0.04 3.95 4.07 3hriA1 SER 179 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 3hriA1 VAL 180 H 0.04 0.21 0.14 -0.55 8.24 8.09 3hriA1 VAL 180 HA 0.08 0.16 0.43 -0.75 4.13 4.05 3hriA1 VAL 180 HB 0.08 0.04 0.11 -0.04 2.12 2.30 3hriA1 VAL 180 HG13 0.12 0.02 -0.09 -0.04 0.97 0.98 3hriA1 VAL 180 HG23 0.13 -0.00 0.04 -0.04 0.95 1.08 3hriA1 SER 181 H 0.03 0.09 -0.35 -0.55 8.46 7.68 3hriA1 SER 181 HA -0.01 0.11 0.47 -0.75 4.49 4.30 3hriA1 SER 181 HB2 0.00 0.11 -0.01 -0.04 3.95 4.01 3hriA1 SER 181 HB3 0.00 0.04 0.03 -0.04 3.93 3.97 3hriA1 SER 182 H 0.04 0.23 -0.30 -0.55 8.46 7.88 3hriA1 SER 182 HA 0.06 0.18 0.52 -0.75 4.49 4.51 3hriA1 SER 182 HB2 0.07 0.05 -0.01 -0.04 3.95 4.02 3hriA1 SER 182 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 3hriA1 GLU 183 H 0.09 0.13 -0.21 -0.55 8.60 8.07 3hriA1 GLU 183 HA 0.14 0.09 0.53 -0.75 4.29 4.29 3hriA1 GLU 183 HB2 0.28 0.14 0.15 -0.04 2.09 2.62 3hriA1 GLU 183 HB3 0.41 0.03 -0.07 -0.04 1.99 2.32 3hriA1 GLU 183 HG2 0.12 -0.00 0.08 -0.04 2.34 2.49 3hriA1 GLU 183 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 3hriA1 VAL 184 H -0.00 0.39 -0.18 -0.55 8.24 7.90 3hriA1 VAL 184 HA -0.62 0.02 0.28 -0.75 4.13 3.06 3hriA1 VAL 184 HB -0.13 0.12 0.10 -0.04 2.12 2.17 3hriA1 VAL 184 HG13 -0.23 -0.00 -0.22 -0.04 0.97 0.47 3hriA1 VAL 184 HG23 -0.41 0.06 0.07 -0.04 0.95 0.62 3hriA1 GLU 185 H -0.02 0.28 -0.43 -0.55 8.60 7.89 3hriA1 GLU 185 HA -0.10 0.09 0.32 -0.75 4.29 3.86 3hriA1 GLU 185 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 3hriA1 GLU 185 HB3 0.19 0.02 -0.04 -0.04 1.99 2.12 3hriA1 GLU 185 HG2 0.14 -0.04 -0.01 -0.04 2.34 2.39 3hriA1 GLU 185 HG3 -0.08 -0.01 -0.03 -0.04 2.34 2.18 3hriA1 LEU 186 H 0.07 0.46 -0.20 -0.55 8.37 8.16 3hriA1 LEU 186 HA 0.15 0.07 0.30 -0.75 4.35 4.12 3hriA1 LEU 186 HB2 0.13 0.09 0.08 -0.04 1.64 1.89 3hriA1 LEU 186 HB3 0.46 -0.05 -0.16 -0.04 1.64 1.85 3hriA1 LEU 186 HG 0.20 0.08 -0.02 -0.04 1.64 1.86 3hriA1 LEU 186 HD13 0.18 -0.03 -0.26 -0.04 0.93 0.78 3hriA1 LEU 186 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 3hriA1 VAL 187 H -0.20 0.52 -0.36 -0.55 8.24 7.65 3hriA1 VAL 187 HA -0.43 0.01 0.41 -0.75 4.13 3.37 3hriA1 VAL 187 HB -0.16 0.08 0.01 -0.04 2.12 2.01 3hriA1 VAL 187 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 3hriA1 VAL 187 HG23 -0.56 0.11 -0.10 -0.04 0.95 0.36 3hriA1 CYS 188 H -0.17 0.55 -0.15 -0.55 8.50 8.19 3hriA1 CYS 188 HA -0.29 -0.05 0.28 -0.75 4.58 3.76 3hriA1 CYS 188 HB2 -0.14 0.14 0.17 -0.04 2.97 3.09 3hriA1 CYS 188 HB3 -0.26 0.00 -0.01 -0.04 2.97 2.65 3hriA1 ALA 189 H -0.07 0.50 -0.49 -0.55 8.40 7.80 3hriA1 ALA 189 HA -0.85 0.04 0.36 -0.75 4.34 3.14 3hriA1 ALA 189 HB3 -0.34 0.05 -0.01 -0.04 1.41 1.07 3hriA1 ALA 190 H -0.34 0.47 -0.11 -0.55 8.40 7.87 3hriA1 ALA 190 HA -0.07 0.01 0.29 -0.75 4.34 3.81 3hriA1 ALA 190 HB3 -0.41 0.00 0.03 -0.04 1.41 0.99 3hriA1 CYS 191 H -0.44 0.55 -0.23 -0.55 8.50 7.83 3hriA1 CYS 191 HA -0.35 -0.01 0.43 -0.75 4.58 3.90 3hriA1 CYS 191 HB2 -2.03 0.14 -0.01 -0.04 2.97 1.02 3hriA1 CYS 191 HB3 -2.33 -0.02 -0.07 -0.04 2.97 0.50 3hriA1 THR 192 H -0.39 0.66 -0.14 -0.55 8.28 7.87 3hriA1 THR 192 HA 0.04 0.01 0.42 -0.75 4.39 4.11 3hriA1 THR 192 HB -0.10 0.07 0.16 -0.04 4.32 4.41 3hriA1 THR 192 HG23 0.21 -0.02 -0.05 -0.04 1.22 1.33 3hriA1 ALA 193 H -0.07 0.67 -0.15 -0.55 8.40 8.31 3hriA1 ALA 193 HA -0.14 0.06 0.49 -0.75 4.34 3.99 3hriA1 ALA 193 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 3hriA1 MET 194 H 0.03 0.51 -0.17 -0.55 8.47 8.29 3hriA1 MET 194 HA 0.19 -0.02 0.30 -0.75 4.52 4.23 3hriA1 MET 194 HB2 0.22 0.09 0.16 -0.04 2.15 2.57 3hriA1 MET 194 HB3 0.40 -0.09 -0.02 -0.04 2.03 2.27 3hriA1 MET 194 HG2 0.34 -0.08 -0.01 -0.04 2.63 2.84 3hriA1 MET 194 HG3 0.46 0.13 0.03 -0.04 2.56 3.14 3hriA1 MET 194 HE3 0.07 -0.04 -0.04 -0.04 2.10 2.04 3hriA1 GLN 195 H -0.01 0.46 -0.48 -0.55 8.47 7.90 3hriA1 GLN 195 HA 0.31 0.22 0.50 -0.75 4.36 4.64 3hriA1 GLN 195 HB2 -0.06 0.00 0.04 -0.04 2.15 2.09 3hriA1 GLN 195 HB3 0.06 0.08 0.10 -0.04 2.02 2.22 3hriA1 GLN 195 HG2 0.14 -0.01 -0.14 -0.04 2.40 2.36 3hriA1 GLN 195 HG3 0.30 0.05 0.08 -0.04 2.39 2.79 3hriA1 GLN 195 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.95 3hriA1 GLN 195 HE22 0.15 0.05 -0.04 -0.04 7.69 7.81 3hriA1 SER 196 H 0.01 0.48 -0.07 -0.55 8.46 8.33 3hriA1 SER 196 HA 0.02 0.05 0.58 -0.75 4.49 4.39 3hriA1 SER 196 HB2 -0.11 0.05 0.17 -0.04 3.95 4.02 3hriA1 SER 196 HB3 -0.09 -0.06 0.09 -0.04 3.93 3.84 3hriA1 LEU 197 H 0.02 0.35 -0.33 -0.55 8.37 7.86 3hriA1 LEU 197 HA 0.02 0.10 0.49 -0.75 4.35 4.20 3hriA1 LEU 197 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 3hriA1 LEU 197 HB3 0.08 -0.08 0.09 -0.04 1.64 1.69 3hriA1 LEU 197 HG -0.12 0.16 0.02 -0.04 1.64 1.66 3hriA1 LEU 197 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.79 3hriA1 LEU 197 HD23 -0.15 -0.00 0.00 -0.04 0.89 0.70 3hriA1 GLY 198 H 0.10 0.24 -0.62 -0.55 8.43 7.60 3hriA1 GLY 198 HA2 0.09 0.05 0.23 -0.51 4.01 3.87 3hriA1 GLY 198 HA3 0.08 0.12 0.82 -0.51 4.01 4.53 3hriA1 LEU 199 H 0.17 0.49 0.20 -0.55 8.37 8.69 3hriA1 LEU 199 HA 0.07 -0.01 0.51 -0.75 4.35 4.17 3hriA1 LEU 199 HB2 0.28 0.13 -0.03 -0.04 1.64 1.99 3hriA1 LEU 199 HB3 0.07 -0.09 0.02 -0.04 1.64 1.61 3hriA1 LEU 199 HG 0.11 0.03 -0.15 -0.04 1.64 1.60 3hriA1 LEU 199 HD13 0.15 -0.01 0.00 -0.04 0.93 1.04 3hriA1 LEU 199 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 3hriA1 SER 200 H -0.05 0.02 0.23 -0.55 8.46 8.11 3hriA1 SER 200 HA 0.14 0.31 0.86 -0.75 4.49 5.05 3hriA1 SER 200 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 3hriA1 SER 200 HB3 0.03 0.17 0.04 -0.04 3.93 4.12 3hriA1 SER 201 H -0.39 0.19 0.12 -0.55 8.46 7.84 3hriA1 SER 201 HA -1.70 0.13 0.31 -0.75 4.49 2.47 3hriA1 SER 201 HB2 -0.33 0.01 -0.04 -0.04 3.95 3.54 3hriA1 SER 201 HB3 -0.76 0.25 -0.14 -0.04 3.93 3.24 3hriA1 LYS 202 H -0.25 -0.06 -0.28 -0.55 8.42 7.28 3hriA1 LYS 202 HA -0.15 0.16 0.51 -0.75 4.32 4.08 3hriA1 ASP 203 H -0.22 0.04 -0.19 -0.55 8.40 7.48 3hriA1 ASP 203 HA -0.09 0.04 0.48 -0.75 4.63 4.30 3hriA1 ASP 203 HB2 -0.12 0.05 0.23 -0.04 2.71 2.83 3hriA1 ASP 203 HB3 -0.05 -0.05 0.03 -0.04 2.70 2.60 3hriA1 VAL 204 H -0.38 0.42 0.06 -0.55 8.24 7.79 3hriA1 VAL 204 HA -0.35 0.10 1.07 -0.75 4.13 4.19 3hriA1 VAL 204 HB -0.12 -0.01 0.18 -0.04 2.12 2.13 3hriA1 VAL 204 HG13 -0.03 -0.05 -0.16 -0.04 0.97 0.69 3hriA1 VAL 204 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 3hriA1 GLY 205 H -0.40 0.38 0.40 -0.55 8.43 8.27 3hriA1 GLY 205 HA2 0.04 -0.04 0.29 -0.51 4.01 3.79 3hriA1 GLY 205 HA3 -0.21 0.24 0.64 -0.51 4.01 4.17 3hriA1 VAL 206 H 0.24 0.59 0.18 -0.55 8.24 8.70 3hriA1 VAL 206 HA 0.36 0.22 1.05 -0.75 4.13 5.01 3hriA1 VAL 206 HB 0.15 -0.03 -0.04 -0.04 2.12 2.15 3hriA1 VAL 206 HG13 0.14 0.01 -0.34 -0.04 0.97 0.74 3hriA1 VAL 206 HG23 0.11 -0.02 -0.26 -0.04 0.95 0.74 3hriA1 LYS 207 H 0.19 0.53 0.28 -0.55 8.42 8.87 3hriA1 LYS 207 HA 0.03 0.21 0.69 -0.75 4.32 4.50 3hriA1 LYS 207 HB2 -0.12 -0.06 0.12 -0.04 1.87 1.77 3hriA1 LYS 207 HB3 -0.20 0.02 -0.06 -0.04 1.79 1.51 3hriA1 LYS 207 HG2 -0.45 0.03 -0.13 -0.04 1.46 0.87 3hriA1 LYS 207 HG3 -0.61 0.00 -0.05 -0.04 1.46 0.76 3hriA1 LYS 207 HD2 -0.36 -0.02 -0.06 -0.04 1.69 1.21 3hriA1 LYS 207 HD3 -0.36 -0.01 -0.11 -0.04 1.68 1.16 3hriA1 LYS 207 HE2 -0.69 0.02 -0.11 -0.04 2.99 2.17 3hriA1 LYS 207 HE3 -2.30 0.01 -0.14 -0.04 2.99 0.52 3hriA1 ILE 208 H -0.05 0.59 0.56 -0.55 8.25 8.79 3hriA1 ILE 208 HA -0.07 0.28 1.12 -0.75 4.18 4.75 3hriA1 ILE 208 HB 0.01 -0.03 0.13 -0.04 1.89 1.95 3hriA1 ILE 208 HG12 -0.79 -0.09 -0.07 -0.04 1.49 0.50 3hriA1 ILE 208 HG13 -0.27 0.06 -0.05 -0.04 1.21 0.90 3hriA1 ILE 208 HG23 -0.22 -0.02 -0.07 -0.04 0.93 0.58 3hriA1 ILE 208 HD13 0.12 -0.04 -0.23 -0.04 0.88 0.69 3hriA1 ASN 209 H -0.10 0.60 0.36 -0.55 8.53 8.85 3hriA1 ASN 209 HA -0.09 0.04 0.48 -0.75 4.76 4.44 3hriA1 ASN 209 HB2 -0.23 0.19 -0.10 -0.04 2.88 2.69 3hriA1 ASN 209 HB3 -0.11 -0.02 -0.01 -0.04 2.79 2.62 3hriA1 ASN 209 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 3hriA1 ASN 209 HD22 -0.06 0.38 0.05 -0.04 7.74 8.06 3hriA1 SER 210 H 0.07 0.33 0.19 -0.55 8.46 8.50 3hriA1 SER 210 HA -0.01 0.20 0.69 -0.75 4.49 4.62 3hriA1 SER 210 HB2 0.04 0.10 -0.05 -0.04 3.95 3.99 3hriA1 SER 210 HB3 0.05 -0.09 0.09 -0.04 3.93 3.94 3hriA1 ARG 211 H 0.01 0.61 0.18 -0.55 8.46 8.71 3hriA1 ARG 211 HA 0.04 0.12 0.73 -0.75 4.34 4.48 3hriA1 ARG 211 HB2 0.07 0.05 0.11 -0.04 1.90 2.09 3hriA1 ARG 211 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 3hriA1 ARG 211 HG2 0.06 -0.02 -0.35 -0.04 1.67 1.32 3hriA1 ARG 211 HG3 0.05 -0.07 -0.38 -0.04 1.67 1.24 3hriA1 ARG 211 HD2 0.08 -0.07 0.02 -0.04 3.22 3.22 3hriA1 ARG 211 HD3 0.10 0.21 -0.19 -0.04 3.22 3.29 3hriA1 LYS 212 H 0.03 0.06 -0.11 -0.55 8.42 7.84 3hriA1 LYS 212 HA 0.03 0.19 0.65 -0.75 4.32 4.44 3hriA1 LYS 212 HB2 0.04 -0.08 0.07 -0.04 1.87 1.86 3hriA1 LYS 212 HB3 0.06 -0.04 0.03 -0.04 1.79 1.81 3hriA1 LYS 212 HG2 0.07 0.04 0.07 -0.04 1.46 1.59 3hriA1 LYS 212 HG3 0.05 0.16 0.08 -0.04 1.46 1.70 3hriA1 LYS 212 HD2 0.04 0.19 0.15 -0.04 1.69 2.03 3hriA1 LYS 212 HD3 0.04 -0.13 0.08 -0.04 1.68 1.63 3hriA1 LYS 212 HE2 0.07 -0.10 -0.04 -0.04 2.99 2.88 3hriA1 LYS 212 HE3 0.05 0.07 0.01 -0.04 2.99 3.09 3hriA1 ILE 213 H 0.02 0.14 -0.36 -0.55 8.25 7.50 3hriA1 ILE 213 HA -0.09 0.04 0.47 -0.75 4.18 3.85 3hriA1 ILE 213 HB 0.05 0.18 0.17 -0.04 1.89 2.24 3hriA1 ILE 213 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.42 3hriA1 ILE 213 HG13 0.02 -0.17 -0.02 -0.04 1.21 1.00 3hriA1 ILE 213 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 3hriA1 ILE 213 HD13 0.20 -0.02 0.03 -0.04 0.88 1.05 3hriA1 LEU 214 H 0.02 0.18 -0.14 -0.55 8.37 7.88 3hriA1 LEU 214 HA 0.00 0.07 0.31 -0.75 4.35 3.98 3hriA1 LEU 214 HB2 0.06 0.00 0.15 -0.04 1.64 1.81 3hriA1 LEU 214 HB3 0.07 0.10 0.09 -0.04 1.64 1.86 3hriA1 LEU 214 HG 0.21 -0.02 -0.03 -0.04 1.64 1.77 3hriA1 LEU 214 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 3hriA1 LEU 214 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 3hriA1 GLN 215 H 0.02 0.49 -0.07 -0.55 8.47 8.37 3hriA1 GLN 215 HA -0.00 0.04 0.27 -0.75 4.36 3.91 3hriA1 GLN 215 HB2 0.03 0.02 0.12 -0.04 2.15 2.27 3hriA1 GLN 215 HB3 0.04 0.13 0.18 -0.04 2.02 2.33 3hriA1 GLN 215 HG2 0.03 -0.08 0.11 -0.04 2.40 2.41 3hriA1 GLN 215 HG3 0.03 0.07 -0.30 -0.04 2.39 2.15 3hriA1 GLN 215 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 3hriA1 GLN 215 HE22 0.06 -0.09 0.07 -0.04 7.69 7.69 3hriA1 THR 216 H -0.03 0.24 -0.34 -0.55 8.28 7.59 3hriA1 THR 216 HA 0.00 0.11 0.43 -0.75 4.39 4.18 3hriA1 THR 216 HB -0.07 -0.05 0.06 -0.04 4.32 4.22 3hriA1 THR 216 HG23 0.06 -0.04 0.10 -0.04 1.22 1.30 3hriA1 VAL 217 H -0.07 0.38 -0.14 -0.55 8.24 7.86 3hriA1 VAL 217 HA -0.05 -0.01 0.46 -0.75 4.13 3.77 3hriA1 VAL 217 HB -0.05 0.16 0.10 -0.04 2.12 2.28 3hriA1 VAL 217 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 3hriA1 VAL 217 HG23 -0.04 0.05 -0.00 -0.04 0.95 0.92 3hriA1 VAL 218 H -0.07 0.33 -0.45 -0.55 8.24 7.50 3hriA1 VAL 218 HA -0.09 -0.07 0.57 -0.75 4.13 3.78 3hriA1 VAL 218 HB -0.08 0.26 0.21 -0.04 2.12 2.47 3hriA1 VAL 218 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.58 3hriA1 VAL 218 HG23 -0.26 -0.01 -0.07 -0.04 0.95 0.57 3hriA1 GLU 219 H -0.05 0.15 0.13 -0.55 8.60 8.28 3hriA1 GLU 219 HA -0.02 0.07 0.39 -0.75 4.29 3.98 3hriA1 ASP 226 HA 0.04 -0.01 0.24 -0.75 4.63 4.15 3hriA1 LYS 227 H 0.05 0.20 0.04 -0.55 8.42 8.16 3hriA1 LYS 227 HA 0.06 0.07 0.78 -0.75 4.32 4.47 3hriA1 PHE 228 H 0.18 0.21 0.04 -0.55 8.34 8.22 3hriA1 PHE 228 HA 0.00 0.22 0.87 -0.75 4.62 4.96 3hriA1 PHE 228 HB2 0.00 0.09 -0.12 -0.04 3.15 3.07 3hriA1 PHE 228 HB3 0.01 0.08 -0.04 -0.04 3.06 3.06 3hriA1 PHE 228 HD2 0.00 0.03 -0.13 -0.04 7.28 7.15 3hriA1 PHE 228 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.24 3hriA1 PHE 228 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.19 3hriA1 ALA 229 H 0.13 0.13 0.14 -0.55 8.40 8.25 3hriA1 ALA 229 HA -0.20 0.04 0.35 -0.75 4.34 3.78 3hriA1 ALA 229 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 3hriA1 PRO 230 HA -0.07 0.00 0.58 -0.51 4.44 4.44 3hriA1 PRO 230 HB2 -0.08 0.10 -0.07 -0.04 2.28 2.19 3hriA1 PRO 230 HB3 -0.05 0.04 0.01 -0.04 2.02 1.98 3hriA1 PRO 230 HG2 -0.03 0.12 -0.09 -0.04 2.03 2.00 3hriA1 PRO 230 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.97 3hriA1 PRO 230 HD2 -0.04 0.03 -0.48 -0.04 3.68 3.15 3hriA1 PRO 230 HD3 -0.01 0.08 -0.04 -0.04 3.65 3.64 3hriA1 VAL 231 H -0.32 0.53 -0.18 -0.55 8.24 7.72 3hriA1 VAL 231 HA -0.13 0.05 0.23 -0.75 4.13 3.53 3hriA1 VAL 231 HB -0.49 0.06 0.07 -0.04 2.12 1.72 3hriA1 VAL 231 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.76 3hriA1 VAL 231 HG23 -0.12 0.03 0.02 -0.04 0.95 0.84 3hriA1 CYS 232 H -0.39 0.22 -0.24 -0.55 8.50 7.54 3hriA1 CYS 232 HA -0.11 0.00 0.34 -0.75 4.58 4.06 3hriA1 CYS 232 HB2 -0.08 0.06 -0.01 -0.04 2.97 2.90 3hriA1 CYS 232 HB3 -0.04 0.00 0.02 -0.04 2.97 2.91 3hriA1 VAL 233 H -0.10 0.31 -0.25 -0.55 8.24 7.65 3hriA1 VAL 233 HA -0.04 0.02 0.19 -0.75 4.13 3.55 3hriA1 VAL 233 HB -0.05 0.11 0.06 -0.04 2.12 2.20 3hriA1 VAL 233 HG13 -0.02 -0.01 0.09 -0.04 0.97 0.99 3hriA1 VAL 233 HG23 -0.04 0.09 0.21 -0.04 0.95 1.17 3hriA1 ILE 234 H -0.06 0.27 -0.48 -0.55 8.25 7.42 3hriA1 ILE 234 HA -0.04 0.07 0.32 -0.75 4.18 3.78 3hriA1 ILE 234 HB -0.05 0.07 0.05 -0.04 1.89 1.92 3hriA1 ILE 234 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.33 3hriA1 ILE 234 HG13 -0.06 0.09 -0.00 -0.04 1.21 1.21 3hriA1 ILE 234 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3hriA1 ILE 234 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 3hriA1 VAL 235 H -0.04 0.18 -0.10 -0.55 8.24 7.73 3hriA1 VAL 235 HA -0.02 0.21 0.75 -0.75 4.13 4.32 3hriA1 VAL 235 HB -0.02 0.00 0.14 -0.04 2.12 2.19 3hriA1 VAL 235 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 3hriA1 VAL 235 HG23 -0.02 0.03 -1.11 -0.04 0.95 -0.19 3hriA1 PRO 242 HA -0.01 0.07 0.18 -0.51 4.44 4.17 3hriA1 PRO 242 HB2 -0.00 -0.19 0.03 -0.04 2.28 2.08 3hriA1 PRO 242 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 3hriA1 PRO 242 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 3hriA1 PRO 242 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 3hriA1 PRO 242 HD2 -0.01 0.00 0.01 -0.04 3.68 3.64 3hriA1 PRO 242 HD3 -0.01 0.07 0.05 -0.04 3.65 3.72 3hriA1 ARG 243 H -0.00 0.20 0.10 -0.55 8.46 8.21 3hriA1 ARG 243 HA -0.00 0.16 0.64 -0.75 4.34 4.38 3hriA1 GLU 244 H -0.00 0.12 -0.13 -0.55 8.60 8.04 3hriA1 GLU 244 HA 0.01 0.14 0.80 -0.75 4.29 4.48 3hriA1 GLU 244 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 3hriA1 GLU 244 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3hriA1 GLU 244 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.26 3hriA1 GLU 244 HG3 -0.00 0.05 -0.27 -0.04 2.34 2.08 3hriA1 GLU 245 H -0.00 0.28 -0.51 -0.55 8.60 7.83 3hriA1 GLU 245 HA -0.00 0.17 0.80 -0.75 4.29 4.51 3hriA1 VAL 246 H 0.00 0.17 -0.09 -0.55 8.24 7.77 3hriA1 VAL 246 HA -0.00 0.16 0.48 -0.75 4.13 4.01 3hriA1 VAL 246 HB 0.02 0.07 0.11 -0.04 2.12 2.28 3hriA1 VAL 246 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 3hriA1 VAL 246 HG23 -0.01 0.04 0.10 -0.04 0.95 1.04 3hriA1 VAL 247 H 0.02 0.19 -0.16 -0.55 8.24 7.73 3hriA1 VAL 247 HA 0.04 0.05 0.44 -0.75 4.13 3.91 3hriA1 VAL 247 HB 0.01 0.05 -0.00 -0.04 2.12 2.14 3hriA1 VAL 247 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 3hriA1 VAL 247 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 3hriA1 ALA 248 H 0.01 0.15 -0.53 -0.55 8.40 7.49 3hriA1 ALA 248 HA 0.01 0.07 0.52 -0.75 4.34 4.19 3hriA1 ALA 248 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 3hriA1 GLN 249 H 0.01 0.22 -0.40 -0.55 8.47 7.75 3hriA1 GLN 249 HA 0.01 0.12 0.64 -0.75 4.36 4.37 3hriA1 LEU 250 H 0.05 0.32 -0.04 -0.55 8.37 8.16 3hriA1 LEU 250 HA 0.14 0.16 0.69 -0.75 4.35 4.58 3hriA1 LEU 250 HB2 0.10 -0.04 0.12 -0.04 1.64 1.78 3hriA1 LEU 250 HB3 0.20 -0.02 0.01 -0.04 1.64 1.80 3hriA1 LEU 250 HG 0.10 0.37 -0.01 -0.04 1.64 2.05 3hriA1 LEU 250 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.08 3hriA1 LEU 250 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.90 3hriA1 ALA 251 H 0.04 0.59 0.10 -0.55 8.40 8.59 3hriA1 ALA 251 HA 0.02 -0.02 0.44 -0.75 4.34 4.03 3hriA1 ALA 251 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 3hriA1 ALA 252 H 0.03 0.17 -0.63 -0.55 8.40 7.42 3hriA1 ALA 252 HA 0.01 0.02 0.35 -0.75 4.34 3.98 3hriA1 ALA 252 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 3hriA1 ILE 253 H 0.05 0.40 -0.33 -0.55 8.25 7.82 3hriA1 ILE 253 HA 0.03 0.04 0.56 -0.75 4.18 4.06 3hriA1 ILE 253 HB 0.07 -0.01 0.10 -0.04 1.89 2.01 3hriA1 ILE 253 HG12 0.07 -0.00 0.07 -0.04 1.49 1.58 3hriA1 ILE 253 HG13 0.09 0.09 0.20 -0.04 1.21 1.54 3hriA1 ILE 253 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 3hriA1 ILE 253 HD13 0.23 -0.03 -0.00 -0.04 0.88 1.04 3hriA1 GLY 254 H 0.03 0.05 -0.04 -0.55 8.43 7.92 3hriA1 GLY 254 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 3hriA1 GLY 254 HA3 0.01 0.14 0.76 -0.51 4.01 4.41 3hriA1 LEU 255 H 0.01 0.21 0.13 -0.55 8.37 8.17 3hriA1 LEU 255 HA -0.02 0.16 0.76 -0.75 4.35 4.50 3hriA1 LEU 255 HB2 0.01 -0.04 -0.09 -0.04 1.64 1.48 3hriA1 LEU 255 HB3 -0.02 -0.02 -0.17 -0.04 1.64 1.39 3hriA1 LEU 255 HG -0.07 0.04 -0.14 -0.04 1.64 1.42 3hriA1 LEU 255 HD13 -0.01 0.05 -0.34 -0.04 0.93 0.59 3hriA1 LEU 255 HD23 -0.08 -0.01 -0.15 -0.04 0.89 0.61 3hriA1 GLU 256 H -0.01 0.19 0.14 -0.55 8.60 8.38 3hriA1 GLU 256 HA -0.00 0.12 0.51 -0.75 4.29 4.16 3hriA1 GLU 256 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 3hriA1 GLU 256 HB3 -0.01 -0.12 0.05 -0.04 1.99 1.88 3hriA1 GLU 256 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 3hriA1 GLU 256 HG3 -0.00 0.00 0.08 -0.04 2.34 2.38 3hriA1 SER 257 H -0.00 0.18 0.17 -0.55 8.46 8.26 3hriA1 SER 257 HA 0.00 0.08 0.26 -0.75 4.49 4.08 3hriA1 SER 257 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 3hriA1 SER 257 HB3 0.00 0.05 0.16 -0.04 3.93 4.10 3hriA1 ASN 258 H -0.00 0.06 -0.25 -0.55 8.53 7.79 3hriA1 ASN 258 HA -0.01 0.06 0.41 -0.75 4.76 4.47 3hriA1 VAL 259 H -0.02 0.19 -0.08 -0.55 8.24 7.77 3hriA1 VAL 259 HA -0.03 0.05 0.36 -0.75 4.13 3.75 3hriA1 VAL 259 HB -0.04 0.01 0.11 -0.04 2.12 2.16 3hriA1 VAL 259 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.88 3hriA1 VAL 259 HG23 -0.09 0.02 0.00 -0.04 0.95 0.85 3hriA1 VAL 260 H -0.01 0.33 -0.46 -0.55 8.24 7.54 3hriA1 VAL 260 HA -0.00 0.04 0.49 -0.75 4.13 3.90 3hriA1 VAL 260 HB 0.01 0.14 0.11 -0.04 2.12 2.35 3hriA1 VAL 260 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 3hriA1 VAL 260 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 3hriA1 ASP 261 H -0.00 0.52 -0.00 -0.55 8.40 8.37 3hriA1 ASP 261 HA 0.01 -0.06 0.35 -0.75 4.63 4.17 3hriA1 ASP 261 HB2 -0.00 0.15 0.21 -0.04 2.71 3.03 3hriA1 ASP 261 HB3 -0.00 0.02 -0.05 -0.04 2.70 2.62 3hriA1 ALA 262 H -0.02 0.30 -0.25 -0.55 8.40 7.88 3hriA1 ALA 262 HA -0.01 0.01 0.31 -0.75 4.34 3.90 3hriA1 ALA 262 HB3 -0.04 0.05 0.07 -0.04 1.41 1.44 3hriA1 ILE 263 H -0.03 0.38 -0.21 -0.55 8.25 7.84 3hriA1 ILE 263 HA 0.01 0.00 0.33 -0.75 4.18 3.77 3hriA1 ILE 263 HB 0.02 0.10 0.21 -0.04 1.89 2.18 3hriA1 ILE 263 HG12 -0.16 -0.03 -0.02 -0.04 1.49 1.23 3hriA1 ILE 263 HG13 -0.14 0.03 0.01 -0.04 1.21 1.07 3hriA1 ILE 263 HG23 0.30 -0.02 -0.15 -0.04 0.93 1.02 3hriA1 ILE 263 HD13 -0.67 -0.00 -0.05 -0.04 0.88 0.13 3hriA1 THR 264 H 0.04 0.65 0.09 -0.55 8.28 8.51 3hriA1 THR 264 HA 0.05 -0.04 0.32 -0.75 4.39 3.97 3hriA1 THR 264 HB 0.03 0.13 0.01 -0.04 4.32 4.44 3hriA1 THR 264 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 3hriA1 SER 265 H 0.02 0.65 -0.34 -0.55 8.46 8.23 3hriA1 SER 265 HA 0.01 0.04 0.48 -0.75 4.49 4.27 3hriA1 SER 265 HB2 0.01 -0.06 0.07 -0.04 3.95 3.92 3hriA1 SER 265 HB3 0.01 -0.09 0.01 -0.04 3.93 3.82 3hriA1 THR 266 H 0.02 0.57 -0.01 -0.55 8.28 8.31 3hriA1 THR 266 HA 0.03 0.06 0.76 -0.75 4.39 4.49 3hriA1 THR 266 HB 0.04 -0.13 0.03 -0.04 4.32 4.21 3hriA1 THR 266 HG23 0.01 0.15 0.07 -0.04 1.22 1.40 3hriA1 LEU 267 H 0.03 0.42 -0.13 -0.55 8.37 8.14 3hriA1 LEU 267 HA 0.01 0.13 0.22 -0.75 4.35 3.95 3hriA1 LEU 267 HB2 0.02 0.19 0.07 -0.04 1.64 1.88 3hriA1 LEU 267 HB3 -0.00 -0.04 -0.14 -0.04 1.64 1.42 3hriA1 LEU 267 HG 0.01 0.03 -0.00 -0.04 1.64 1.64 3hriA1 LEU 267 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 3hriA1 LEU 267 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 3hriA1 SER 268 H 0.01 0.18 -0.34 -0.55 8.46 7.77 3hriA1 SER 268 HA -0.02 0.14 0.68 -0.75 4.49 4.54 3hriA1 SER 268 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 3hriA1 SER 268 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 3hriA1 LEU 269 H 0.04 0.29 -0.62 -0.55 8.37 7.53 3hriA1 LEU 269 HA 0.05 0.02 0.63 -0.75 4.35 4.30 3hriA1 LEU 269 HB2 0.12 0.21 0.10 -0.04 1.64 2.03 3hriA1 LEU 269 HB3 0.10 -0.20 0.01 -0.04 1.64 1.51 3hriA1 LEU 269 HG 0.04 0.16 0.25 -0.04 1.64 2.05 3hriA1 LEU 269 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3hriA1 LEU 269 HD23 0.03 -0.03 0.03 -0.04 0.89 0.87 3hriA1 LYS 270 H 0.09 0.03 0.18 -0.55 8.42 8.16 3hriA1 LYS 270 HA 0.13 0.21 0.94 -0.75 4.32 4.85 3hriA1 LYS 270 HB2 0.06 -0.04 0.07 -0.04 1.87 1.91 3hriA1 LYS 270 HB3 0.07 0.02 0.14 -0.04 1.79 1.98 3hriA1 THR 271 H 0.12 0.08 0.10 -0.55 8.28 8.04 3hriA1 THR 271 HA 0.11 0.33 1.03 -0.75 4.39 5.10 3hriA1 THR 271 HB 0.00 -0.04 0.15 -0.04 4.32 4.40 3hriA1 THR 271 HG23 0.05 0.06 -0.12 -0.04 1.22 1.17 3hriA1 ILE 272 H -0.18 0.25 0.16 -0.55 8.25 7.92 3hriA1 ILE 272 HA -0.64 0.12 0.40 -0.75 4.18 3.30 3hriA1 ILE 272 HB -0.14 -0.00 0.13 -0.04 1.89 1.83 3hriA1 ILE 272 HG12 -0.43 0.00 -0.03 -0.04 1.49 0.99 3hriA1 ILE 272 HG13 -0.49 -0.01 0.02 -0.04 1.21 0.69 3hriA1 ILE 272 HG23 -0.14 0.02 -0.14 -0.04 0.93 0.63 3hriA1 ILE 272 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.79 3hriA1 ASP 273 H -0.08 0.14 -0.02 -0.55 8.40 7.88 3hriA1 ASP 273 HA -0.05 0.09 0.42 -0.75 4.63 4.33 3hriA1 ASP 273 HB2 -0.02 -0.02 0.05 -0.04 2.71 2.68 3hriA1 ASP 273 HB3 -0.02 0.08 0.01 -0.04 2.70 2.74 3hriA1 GLU 274 H -0.05 0.02 -0.44 -0.55 8.60 7.59 3hriA1 GLU 274 HA -0.02 0.10 0.34 -0.75 4.29 3.96 3hriA1 GLU 274 HB2 -0.00 -0.16 0.10 -0.04 2.09 1.99 3hriA1 GLU 274 HB3 0.01 0.10 -0.06 -0.04 1.99 2.01 3hriA1 GLU 274 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 3hriA1 GLU 274 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3hriA1 ILE 275 H -0.13 0.23 -0.25 -0.55 8.25 7.55 3hriA1 ILE 275 HA -0.04 0.12 0.50 -0.75 4.18 4.00 3hriA1 ILE 275 HB -0.22 0.10 0.12 -0.04 1.89 1.85 3hriA1 ILE 275 HG12 -0.38 0.13 -0.02 -0.04 1.49 1.17 3hriA1 ILE 275 HG13 -0.19 -0.08 -0.07 -0.04 1.21 0.83 3hriA1 ILE 275 HG23 -0.06 -0.03 -0.07 -0.04 0.93 0.73 3hriA1 ILE 275 HD13 0.13 0.01 -0.11 -0.04 0.88 0.86 3hriA1 ALA 276 H -0.08 0.51 -0.14 -0.55 8.40 8.14 3hriA1 ALA 276 HA -0.03 0.16 0.42 -0.75 4.34 4.13 3hriA1 ALA 276 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 3hriA1 GLN 277 H -0.03 0.73 -0.06 -0.55 8.47 8.57 3hriA1 GLN 277 HA -0.01 0.00 0.41 -0.75 4.36 4.00 3hriA1 GLN 277 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 3hriA1 GLN 277 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 3hriA1 GLN 277 HG2 -0.00 0.03 0.09 -0.04 2.40 2.48 3hriA1 GLN 277 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.33 3hriA1 GLN 277 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 3hriA1 GLN 277 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 3hriA1 ARG 278 H -0.01 0.32 -0.54 -0.55 8.46 7.67 3hriA1 ARG 278 HA -0.01 0.08 0.73 -0.75 4.34 4.38 3hriA1 ARG 278 HB2 -0.02 0.04 -0.36 -0.04 1.90 1.52 3hriA1 ARG 278 HB3 -0.03 -0.04 -0.11 -0.04 1.80 1.58 3hriA1 ARG 278 HG2 -0.01 0.18 0.01 -0.04 1.67 1.81 3hriA1 ARG 278 HG3 -0.01 0.09 -0.06 -0.04 1.67 1.65 3hriA1 ARG 278 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3hriA1 ARG 278 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.18 3hriA1 ILE 279 H -0.03 0.48 0.25 -0.55 8.25 8.40 3hriA1 ILE 279 HA -0.03 0.23 0.90 -0.75 4.18 4.53 3hriA1 GLY 280 H -0.00 0.26 0.32 -0.55 8.43 8.46 3hriA1 GLY 280 HA2 0.02 0.07 0.40 -0.51 4.01 3.98 3hriA1 GLY 280 HA3 0.05 0.12 0.82 -0.51 4.01 4.49 3hriA1 GLU 281 H 0.01 0.19 0.16 -0.55 8.60 8.41 3hriA1 GLU 281 HA 0.01 0.13 0.75 -0.75 4.29 4.42 3hriA1 GLU 281 HB2 0.00 0.04 0.06 -0.04 2.09 2.14 3hriA1 GLU 281 HB3 0.00 0.01 0.09 -0.04 1.99 2.06 3hriA1 GLU 281 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 3hriA1 GLU 281 HG3 0.01 -0.13 0.05 -0.04 2.34 2.23 3hriA1 GLU 282 H 0.03 0.07 -0.04 -0.55 8.60 8.11 3hriA1 GLU 282 HA 0.01 0.20 0.50 -0.75 4.29 4.25 3hriA1 GLU 282 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 3hriA1 GLU 282 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.97 3hriA1 GLU 282 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.39 3hriA1 GLU 282 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 3hriA1 HIS 283 H 0.11 0.10 -0.64 -0.55 8.41 7.43 3hriA1 HIS 283 HA -0.00 0.15 0.47 -0.75 4.63 4.50 3hriA1 HIS 283 HB2 -0.01 0.22 -0.13 -0.04 3.26 3.30 3hriA1 HIS 283 HB3 -0.01 -0.18 -0.10 -0.04 3.20 2.87 3hriA1 HIS 283 HD2 -0.00 0.18 0.05 -0.04 6.97 7.15 3hriA1 HIS 283 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 3hriA1 GLU 284 H -0.24 0.25 0.15 -0.55 8.60 8.22 3hriA1 GLU 284 HA 0.02 0.11 0.39 -0.75 4.29 4.06 3hriA1 GLU 284 HB2 0.01 0.02 0.17 -0.04 2.09 2.24 3hriA1 GLU 284 HB3 0.08 0.00 -0.04 -0.04 1.99 1.99 3hriA1 GLU 284 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 3hriA1 GLU 284 HG3 -0.05 0.06 0.09 -0.04 2.34 2.39 3hriA1 ALA 285 H 0.48 0.17 -0.28 -0.55 8.40 8.23 3hriA1 ALA 285 HA 0.07 0.00 0.22 -0.75 4.34 3.88 3hriA1 ALA 285 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.25 3hriA1 VAL 286 H 0.08 0.18 -0.32 -0.55 8.24 7.63 3hriA1 VAL 286 HA -0.02 0.00 0.49 -0.75 4.13 3.84 3hriA1 VAL 286 HB -0.04 -0.06 0.04 -0.04 2.12 2.02 3hriA1 VAL 286 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 3hriA1 VAL 286 HG23 0.04 0.15 -0.10 -0.04 0.95 0.99 3hriA1 ARG 287 H 0.06 0.74 -0.17 -0.55 8.46 8.53 3hriA1 ARG 287 HA 0.03 0.07 0.54 -0.75 4.34 4.23 3hriA1 GLU 288 H 0.05 0.69 -0.14 -0.55 8.60 8.65 3hriA1 GLU 288 HA 0.07 0.03 0.49 -0.75 4.29 4.12 3hriA1 GLU 288 HB2 0.05 0.15 0.18 -0.04 2.09 2.43 3hriA1 GLU 288 HB3 0.07 -0.08 0.00 -0.04 1.99 1.94 3hriA1 GLU 288 HG2 0.05 -0.06 0.02 -0.04 2.34 2.32 3hriA1 GLU 288 HG3 0.05 0.13 0.02 -0.04 2.34 2.50 3hriA1 LEU 289 H 0.04 0.50 0.06 -0.55 8.37 8.42 3hriA1 LEU 289 HA 0.07 -0.01 0.36 -0.75 4.35 4.01 3hriA1 LEU 289 HB2 -0.02 0.08 0.12 -0.04 1.64 1.78 3hriA1 LEU 289 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3hriA1 LEU 289 HG 0.01 0.05 0.08 -0.04 1.64 1.74 3hriA1 LEU 289 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 3hriA1 LEU 289 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 3hriA1 ARG 290 H 0.04 0.44 -0.52 -0.55 8.46 7.87 3hriA1 ARG 290 HA 0.05 -0.01 0.46 -0.75 4.34 4.09 3hriA1 ARG 290 HB2 0.03 0.18 0.13 -0.04 1.90 2.19 3hriA1 ARG 290 HB3 0.03 -0.03 0.03 -0.04 1.80 1.78 3hriA1 ARG 290 HG2 0.00 -0.10 0.01 -0.04 1.67 1.54 3hriA1 ARG 290 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 3hriA1 ARG 290 HD2 0.00 0.09 -0.00 -0.04 3.22 3.27 3hriA1 ARG 290 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 3hriA1 ASP 291 H 0.07 0.39 -0.16 -0.55 8.40 8.15 3hriA1 ASP 291 HA 0.05 0.06 0.59 -0.75 4.63 4.57 3hriA1 ASP 291 HB2 0.05 0.17 0.21 -0.04 2.71 3.09 3hriA1 ASP 291 HB3 0.08 -0.02 0.15 -0.04 2.70 2.87 3hriA1 PHE 292 H 0.22 0.68 -0.07 -0.55 8.34 8.61 3hriA1 PHE 292 HA 0.02 -0.01 0.31 -0.75 4.62 4.18 3hriA1 PHE 292 HB2 0.03 -0.05 0.02 -0.04 3.15 3.09 3hriA1 PHE 292 HB3 0.04 0.09 0.16 -0.04 3.06 3.31 3hriA1 PHE 292 HD2 0.02 0.01 -0.22 -0.04 7.28 7.05 3hriA1 PHE 292 HE2 -0.06 0.02 -0.31 -0.04 7.38 6.99 3hriA1 PHE 292 HZ -0.15 0.03 -0.15 -0.04 7.32 7.00 3hriA1 ILE 293 H 0.31 0.68 0.01 -0.55 8.25 8.69 3hriA1 ILE 293 HA 0.21 0.01 0.44 -0.75 4.18 4.08 3hriA1 ILE 293 HB 0.14 -0.00 0.02 -0.04 1.89 2.01 3hriA1 ILE 293 HG12 0.09 -0.07 0.04 -0.04 1.49 1.51 3hriA1 ILE 293 HG13 0.11 0.08 0.15 -0.04 1.21 1.51 3hriA1 ILE 293 HG23 0.24 0.02 0.02 -0.04 0.93 1.16 3hriA1 ILE 293 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 3hriA1 THR 294 H 0.07 0.42 -0.35 -0.55 8.28 7.88 3hriA1 THR 294 HA 0.04 0.01 0.29 -0.75 4.39 3.97 3hriA1 THR 294 HB 0.03 0.08 0.14 -0.04 4.32 4.52 3hriA1 THR 294 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 3hriA1 GLN 295 H -0.03 0.41 -0.35 -0.55 8.47 7.95 3hriA1 GLN 295 HA -0.01 0.10 0.62 -0.75 4.36 4.31 3hriA1 GLN 295 HB2 -0.13 0.08 0.17 -0.04 2.15 2.23 3hriA1 GLN 295 HB3 -0.07 -0.04 -0.00 -0.04 2.02 1.87 3hriA1 GLN 295 HG2 -0.01 0.00 0.00 -0.04 2.40 2.35 3hriA1 GLN 295 HG3 -0.01 0.11 0.01 -0.04 2.39 2.46 3hriA1 GLN 295 HE21 0.01 -0.19 -0.13 -0.04 6.97 6.62 3hriA1 GLN 295 HE22 0.01 0.08 -0.07 -0.04 7.69 7.67 3hriA1 ILE 296 H -0.21 0.67 0.12 -0.55 8.25 8.28 3hriA1 ILE 296 HA -0.04 0.04 0.43 -0.75 4.18 3.86 3hriA1 ILE 296 HB -0.12 0.12 0.13 -0.04 1.89 1.97 3hriA1 ILE 296 HG12 -0.77 -0.02 0.07 -0.04 1.49 0.73 3hriA1 ILE 296 HG13 -0.72 -0.03 -0.07 -0.04 1.21 0.36 3hriA1 ILE 296 HG23 0.14 -0.02 -0.36 -0.04 0.93 0.65 3hriA1 ILE 296 HD13 -0.17 0.01 0.01 -0.04 0.88 0.69 3hriA1 GLU 297 H 0.03 0.70 -0.22 -0.55 8.60 8.56 3hriA1 GLU 297 HA 0.08 -0.17 0.63 -0.75 4.29 4.08 3hriA1 GLU 297 HB2 0.04 0.14 0.09 -0.04 2.09 2.33 3hriA1 GLU 297 HB3 0.04 0.01 -0.04 -0.04 1.99 1.96 3hriA1 GLU 297 HG2 0.08 -0.06 0.05 -0.04 2.34 2.37 3hriA1 GLU 297 HG3 0.09 -0.02 0.05 -0.04 2.34 2.42 3hriA1 ALA 298 H 0.02 0.29 -0.28 -0.55 8.40 7.88 3hriA1 ALA 298 HA -0.01 0.04 0.47 -0.75 4.34 4.09 3hriA1 ALA 298 HB3 0.01 0.02 0.19 -0.04 1.41 1.59 3hriA1 TYR 299 H 0.11 0.50 -0.05 -0.55 8.29 8.30 3hriA1 TYR 299 HA -0.08 0.09 0.50 -0.75 4.56 4.32 3hriA1 TYR 299 HB2 -0.04 -0.01 0.03 -0.04 3.06 2.99 3hriA1 TYR 299 HB3 -0.01 -0.06 0.02 -0.04 2.98 2.90 3hriA1 TYR 299 HD2 -0.06 -0.03 -0.13 -0.04 7.15 6.89 3hriA1 TYR 299 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3hriA1 GLY 300 H 0.02 0.12 -0.57 -0.55 8.43 7.45 3hriA1 GLY 300 HA2 -0.08 0.08 0.25 -0.51 4.01 3.75 3hriA1 GLY 300 HA3 -0.27 0.18 0.58 -0.51 4.01 3.99 3hriA1 PHE 301 H 0.13 0.50 0.11 -0.55 8.34 8.53 3hriA1 PHE 301 HA 0.05 0.22 0.87 -0.75 4.62 5.01 3hriA1 PHE 301 HB2 -0.02 0.04 0.03 -0.04 3.15 3.16 3hriA1 PHE 301 HB3 -0.07 -0.11 0.12 -0.04 3.06 2.96 3hriA1 PHE 301 HD2 -0.66 -0.05 -0.04 -0.04 7.28 6.49 3hriA1 PHE 301 HE2 -0.31 0.04 -0.09 -0.04 7.38 6.98 3hriA1 PHE 301 HZ -0.16 0.03 -0.14 -0.04 7.32 7.00 3hriA1 GLY 302 H 0.15 0.21 -0.07 -0.55 8.43 8.18 3hriA1 GLY 302 HA2 0.18 0.01 0.21 -0.51 4.01 3.90 3hriA1 GLY 302 HA3 0.14 0.07 0.29 -0.51 4.01 4.00 3hriA1 ASP 303 H 0.30 0.10 -0.35 -0.55 8.40 7.91 3hriA1 ASP 303 HA 0.14 0.15 0.56 -0.75 4.63 4.72 3hriA1 ASP 303 HB2 0.25 -0.01 -0.01 -0.04 2.71 2.90 3hriA1 ASP 303 HB3 0.05 0.02 0.09 -0.04 2.70 2.82 3hriA1 TRP 304 H 0.55 0.58 -0.28 -0.55 7.97 8.26 3hriA1 TRP 304 HA 0.06 0.22 0.81 -0.75 4.62 4.96 3hriA1 TRP 304 HB2 0.13 0.15 0.12 -0.04 3.23 3.59 3hriA1 TRP 304 HB3 0.00 -0.13 -0.03 -0.04 3.23 3.03 3hriA1 TRP 304 HD1 0.25 -0.12 -0.16 -0.04 7.22 7.15 3hriA1 TRP 304 HE1 0.23 0.01 -0.04 -0.04 10.20 10.36 3hriA1 TRP 304 HE3 -0.08 -0.08 -0.17 -0.04 7.59 7.23 3hriA1 TRP 304 HZ2 0.15 0.05 -0.06 -0.04 7.44 7.54 3hriA1 TRP 304 HZ3 -0.02 -0.06 -0.20 -0.04 7.13 6.81 3hriA1 TRP 304 HH2 0.06 0.19 -0.43 -0.04 7.19 6.96 3hriA1 VAL 305 H 0.31 0.15 0.01 -0.55 8.24 8.16 3hriA1 VAL 305 HA 0.24 0.15 0.61 -0.75 4.13 4.38 3hriA1 VAL 305 HB 0.27 0.01 0.00 -0.04 2.12 2.36 3hriA1 VAL 305 HG13 0.28 -0.01 -0.07 -0.04 0.97 1.13 3hriA1 VAL 305 HG23 0.23 0.00 -0.09 -0.04 0.95 1.06 3hriA1 ILE 306 H 0.19 0.68 0.41 -0.55 8.25 8.99 3hriA1 ILE 306 HA 0.15 0.09 0.61 -0.75 4.18 4.29 3hriA1 ILE 306 HB 0.18 0.11 -0.16 -0.04 1.89 1.97 3hriA1 ILE 306 HG12 0.10 0.01 0.17 -0.04 1.49 1.73 3hriA1 ILE 306 HG13 0.11 0.01 0.12 -0.04 1.21 1.42 3hriA1 ILE 306 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 3hriA1 ILE 306 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.89 3hriA1 PHE 307 H 0.21 0.17 0.19 -0.55 8.34 8.36 3hriA1 PHE 307 HA -0.01 0.14 1.09 -0.75 4.62 5.09 3hriA1 PHE 307 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 3hriA1 PHE 307 HB3 0.01 0.02 0.12 -0.04 3.06 3.17 3hriA1 PHE 307 HD2 -0.02 0.05 -0.48 -0.04 7.28 6.78 3hriA1 PHE 307 HE2 -0.03 -0.04 -0.27 -0.04 7.38 7.01 3hriA1 PHE 307 HZ -0.02 0.02 -0.11 -0.04 7.32 7.16 3hriA1 ASP 308 H -1.02 0.69 0.23 -0.55 8.40 7.75 3hriA1 ASP 308 HA -0.41 0.18 0.76 -0.75 4.63 4.40 3hriA1 ASP 308 HB2 -0.24 0.05 -0.32 -0.04 2.71 2.16 3hriA1 ASP 308 HB3 -0.30 -0.06 0.01 -0.04 2.70 2.30 3hriA1 ALA 309 H -0.28 0.54 0.16 -0.55 8.40 8.27 3hriA1 ALA 309 HA -0.26 -0.08 0.26 -0.75 4.34 3.52 3hriA1 ALA 309 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3hriA1 SER 310 H -0.16 0.03 -0.48 -0.55 8.46 7.30 3hriA1 SER 310 HA -0.06 0.11 0.71 -0.75 4.49 4.51 3hriA1 SER 310 HB2 -0.06 -0.06 0.08 -0.04 3.95 3.87 3hriA1 SER 310 HB3 -0.06 0.15 -0.10 -0.04 3.93 3.88 3hriA1 VAL 311 H -0.16 0.41 -0.24 -0.55 8.24 7.70 3hriA1 VAL 311 HA -0.09 0.09 0.75 -0.75 4.13 4.12 3hriA1 VAL 311 HB -0.14 -0.01 0.00 -0.04 2.12 1.93 3hriA1 VAL 311 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.59 3hriA1 VAL 311 HG23 -0.16 0.04 -0.12 -0.04 0.95 0.67 3hriA1 VAL 312 H -0.04 0.25 -0.06 -0.55 8.24 7.84 3hriA1 VAL 312 HA 0.00 0.18 0.63 -0.75 4.13 4.19 3hriA1 VAL 312 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 3hriA1 VAL 312 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 3hriA1 VAL 312 HG23 -0.03 0.07 -0.25 -0.04 0.95 0.70 3hriA1 ARG 313 H 0.00 0.12 -0.12 -0.55 8.46 7.91 3hriA1 ARG 313 HA 0.01 0.09 0.39 -0.75 4.34 4.08 3hriA1 ARG 313 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 3hriA1 ARG 313 HB3 0.05 0.01 0.13 -0.04 1.80 1.94 3hriA1 ARG 313 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 3hriA1 ARG 313 HG3 0.02 0.02 -0.12 -0.04 1.67 1.56 3hriA1 ARG 313 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 3hriA1 ARG 313 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hriA1 GLY 314 H 0.03 0.24 0.32 -0.55 8.43 8.46 3hriA1 GLY 314 HA2 0.02 0.01 0.34 -0.51 4.01 3.87 3hriA1 GLY 314 HA3 0.06 0.09 0.32 -0.51 4.01 3.97 3hriA1 LEU 315 H 0.07 0.33 -0.09 -0.55 8.37 8.14 3hriA1 LEU 315 HA 0.25 0.10 0.20 -0.75 4.35 4.14 3hriA1 LEU 315 HB2 0.08 -0.00 -0.14 -0.04 1.64 1.53 3hriA1 LEU 315 HB3 0.05 0.05 0.01 -0.04 1.64 1.72 3hriA1 LEU 315 HG 0.10 -0.03 0.03 -0.04 1.64 1.70 3hriA1 LEU 315 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.88 3hriA1 LEU 315 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 3hriA1 ALA 316 H 0.06 0.04 -0.32 -0.55 8.40 7.63 3hriA1 ALA 316 HA 0.06 0.09 0.55 -0.75 4.34 4.28 3hriA1 ALA 316 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 3hriA1 TYR 317 H 0.13 0.09 -0.33 -0.55 8.29 7.63 3hriA1 TYR 317 HA -0.07 0.09 0.19 -0.75 4.56 4.01 3hriA1 TYR 317 HB2 -0.12 0.01 0.00 -0.04 3.06 2.91 3hriA1 TYR 317 HB3 -0.17 0.02 0.07 -0.04 2.98 2.85 3hriA1 TYR 317 HD2 -0.42 0.10 -0.06 -0.04 7.15 6.72 3hriA1 TYR 317 HE2 -0.27 -0.02 -0.10 -0.04 6.85 6.42 3hriA1 TYR 318 H 0.12 0.10 -0.52 -0.55 8.29 7.44 3hriA1 TYR 318 HA -0.07 0.11 0.81 -0.75 4.56 4.65 3hriA1 TYR 318 HB2 0.02 0.03 -0.06 -0.04 3.06 3.01 3hriA1 TYR 318 HB3 -0.02 -0.16 0.01 -0.04 2.98 2.77 3hriA1 TYR 318 HD2 0.00 0.05 -0.39 -0.04 7.15 6.77 3hriA1 TYR 318 HE2 0.03 0.09 -0.17 -0.04 6.85 6.75 3hriA1 THR 319 H 0.16 0.46 0.34 -0.55 8.28 8.69 3hriA1 THR 319 HA 0.07 0.32 0.98 -0.75 4.39 5.00 3hriA1 THR 319 HB 0.07 -0.12 -0.01 -0.04 4.32 4.22 3hriA1 THR 319 HG23 0.04 0.00 -0.21 -0.04 1.22 1.01 3hriA1 GLY 320 H 0.03 0.19 0.16 -0.55 8.43 8.26 3hriA1 GLY 320 HA2 0.03 0.18 0.97 -0.51 4.01 4.68 3hriA1 GLY 320 HA3 0.02 -0.02 0.48 -0.51 4.01 3.98 3hriA1 ILE 321 H -0.00 0.13 0.25 -0.55 8.25 8.08 3hriA1 ILE 321 HA -0.05 0.21 0.84 -0.75 4.18 4.43 3hriA1 ILE 321 HB 0.02 -0.10 0.26 -0.04 1.89 2.04 3hriA1 ILE 321 HG12 -0.04 0.06 0.12 -0.04 1.49 1.58 3hriA1 ILE 321 HG13 0.01 -0.08 0.13 -0.04 1.21 1.22 3hriA1 ILE 321 HG23 -0.14 0.04 -0.09 -0.04 0.93 0.71 3hriA1 ILE 321 HD13 -0.08 -0.00 -0.02 -0.04 0.88 0.74 3hriA1 VAL 322 H -0.12 0.18 0.22 -0.55 8.24 7.97 3hriA1 VAL 322 HA -0.50 0.17 1.18 -0.75 4.13 4.23 3hriA1 VAL 322 HB -0.40 0.13 0.12 -0.04 2.12 1.93 3hriA1 VAL 322 HG13 -0.44 -0.01 -0.11 -0.04 0.97 0.37 3hriA1 VAL 322 HG23 -0.11 -0.02 -0.19 -0.04 0.95 0.59 3hriA1 PHE 323 H -0.59 0.79 0.43 -0.55 8.34 8.42 3hriA1 PHE 323 HA -0.12 0.30 0.62 -0.75 4.62 4.67 3hriA1 PHE 323 HB2 -0.05 -0.03 0.02 -0.04 3.15 3.05 3hriA1 PHE 323 HB3 -0.12 0.05 -0.02 -0.04 3.06 2.93 3hriA1 PHE 323 HD2 -0.10 -0.00 -0.42 -0.04 7.28 6.72 3hriA1 PHE 323 HE2 -0.09 -0.02 -0.23 -0.04 7.38 7.00 3hriA1 PHE 323 HZ 0.21 0.03 -0.29 -0.04 7.32 7.22 3hriA1 GLU 324 H 0.16 0.40 0.20 -0.55 8.60 8.81 3hriA1 GLU 324 HA 0.01 0.22 1.07 -0.75 4.29 4.83 3hriA1 GLU 324 HB2 -0.05 -0.00 -0.19 -0.04 2.09 1.81 3hriA1 GLU 324 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 3hriA1 GLU 324 HG2 0.02 0.14 -0.06 -0.04 2.34 2.40 3hriA1 GLU 324 HG3 -0.01 0.04 0.15 -0.04 2.34 2.49 3hriA1 GLY 325 H 0.02 0.50 0.32 -0.55 8.43 8.73 3hriA1 GLY 325 HA2 0.16 0.18 0.76 -0.51 4.01 4.61 3hriA1 GLY 325 HA3 0.01 -0.08 0.43 -0.51 4.01 3.87 3hriA1 PHE 326 H 0.02 0.56 0.41 -0.55 8.34 8.77 3hriA1 PHE 326 HA 0.01 -0.06 0.43 -0.75 4.62 4.25 3hriA1 PHE 326 HB2 0.01 0.04 0.05 -0.04 3.15 3.22 3hriA1 PHE 326 HB3 0.00 0.10 -0.18 -0.04 3.06 2.94 3hriA1 PHE 326 HD2 0.01 0.07 -0.19 -0.04 7.28 7.13 3hriA1 PHE 326 HE2 0.01 -0.03 -0.40 -0.04 7.38 6.92 3hriA1 PHE 326 HZ 0.00 0.04 -0.22 -0.04 7.32 7.10 3hriA1 ASP 327 H 0.15 0.15 0.12 -0.55 8.40 8.26 3hriA1 ASP 327 HA -0.13 0.23 0.90 -0.75 4.63 4.87 3hriA1 ASP 327 HB2 0.11 0.06 0.11 -0.04 2.71 2.94 3hriA1 ASP 327 HB3 0.16 0.01 0.09 -0.04 2.70 2.92 3hriA1 ARG 328 H -0.15 0.96 0.41 -0.55 8.46 9.13 3hriA1 ARG 328 HA 0.09 0.07 0.22 -0.75 4.34 3.97 3hriA1 ARG 328 HB2 -0.09 0.15 0.07 -0.04 1.90 1.99 3hriA1 ARG 328 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.74 3hriA1 ARG 328 HG2 -0.48 -0.15 -0.31 -0.04 1.67 0.70 3hriA1 ARG 328 HG3 -0.30 0.03 -0.62 -0.04 1.67 0.74 3hriA1 ARG 328 HD2 -0.24 0.55 0.01 -0.04 3.22 3.50 3hriA1 ARG 328 HD3 -0.10 -0.12 -0.00 -0.04 3.22 2.96 3hriA1 ASP 329 H 0.01 0.03 -0.20 -0.55 8.40 7.69 3hriA1 ASP 329 HA 0.01 0.22 0.75 -0.75 4.63 4.84 3hriA1 ASP 329 HB2 0.00 -0.09 0.05 -0.04 2.71 2.63 3hriA1 ASP 329 HB3 -0.02 0.02 0.10 -0.04 2.70 2.77 3hriA1 GLY 330 H 0.08 0.34 -0.36 -0.55 8.43 7.95 3hriA1 GLY 330 HA2 0.08 0.08 0.26 -0.51 4.01 3.92 3hriA1 GLY 330 HA3 0.02 0.08 0.26 -0.51 4.01 3.87 3hriA1 ASN 331 H -0.05 -0.07 -0.26 -0.55 8.53 7.61 3hriA1 ASN 331 HA -0.20 0.23 0.60 -0.75 4.76 4.63 3hriA1 ASN 331 HB2 -0.46 -0.10 -0.02 -0.04 2.88 2.26 3hriA1 ASN 331 HB3 -0.75 -0.00 -0.02 -0.04 2.79 1.98 3hriA1 ASN 331 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.92 3hriA1 ASN 331 HD22 -0.13 -0.05 -0.04 -0.04 7.74 7.48 3hriA1 PHE 332 H 0.07 0.01 -0.03 -0.55 8.34 7.84 3hriA1 PHE 332 HA 0.01 0.24 0.94 -0.75 4.62 5.05 3hriA1 PHE 332 HB2 0.02 -0.06 0.02 -0.04 3.15 3.09 3hriA1 PHE 332 HB3 0.01 -0.01 0.09 -0.04 3.06 3.12 3hriA1 PHE 332 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 3hriA1 PHE 332 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 3hriA1 PHE 332 HZ 0.01 0.08 -0.17 -0.04 7.32 7.21 3hriA1 ARG 333 H 0.20 0.06 0.10 -0.55 8.46 8.27 3hriA1 ARG 333 HA 0.06 0.16 0.61 -0.75 4.34 4.42 3hriA1 ALA 334 H 0.02 0.10 0.11 -0.55 8.40 8.08 3hriA1 ALA 334 HA 0.06 0.12 0.37 -0.75 4.34 4.14 3hriA1 ALA 334 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3hriA1 LEU 335 H 0.00 0.29 -0.01 -0.55 8.37 8.11 3hriA1 LEU 335 HA -0.13 -0.01 0.46 -0.75 4.35 3.92 3hriA1 LEU 335 HB2 -0.08 -0.10 -0.06 -0.04 1.64 1.36 3hriA1 LEU 335 HB3 -0.33 0.04 -0.07 -0.04 1.64 1.24 3hriA1 LEU 335 HG -0.06 -0.00 -0.10 -0.04 1.64 1.44 3hriA1 LEU 335 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 3hriA1 LEU 335 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 3hriA1 CYS 336 H -0.16 0.12 0.24 -0.55 8.50 8.15 3hriA1 CYS 336 HA -0.20 0.23 0.94 -0.75 4.58 4.80 3hriA1 CYS 336 HB2 -0.13 0.16 0.07 -0.04 2.97 3.03 3hriA1 CYS 336 HB3 -1.03 0.01 -0.05 -0.04 2.97 1.86 3hriA1 GLY 337 H 0.02 0.63 0.39 -0.55 8.43 8.91 3hriA1 GLY 337 HA2 -0.11 0.21 1.03 -0.51 4.01 4.64 3hriA1 GLY 337 HA3 -0.03 0.02 0.39 -0.51 4.01 3.87 3hriA1 GLY 338 H -0.66 0.71 0.44 -0.55 8.43 8.37 3hriA1 GLY 338 HA2 -0.05 0.08 0.75 -0.51 4.01 4.28 3hriA1 GLY 338 HA3 -0.56 0.06 0.61 -0.51 4.01 3.61 3hriA1 GLY 339 H -0.26 0.68 0.50 -0.55 8.43 8.80 3hriA1 GLY 339 HA2 -0.24 0.14 0.49 -0.51 4.01 3.89 3hriA1 GLY 339 HA3 -0.95 0.06 0.72 -0.51 4.01 3.33 3hriA1 ARG 340 H -0.16 0.28 0.22 -0.55 8.46 8.25 3hriA1 ARG 340 HA -0.23 0.26 1.08 -0.75 4.34 4.69 3hriA1 ARG 340 HB2 -0.02 0.06 0.18 -0.04 1.90 2.07 3hriA1 ARG 340 HB3 -0.02 -0.20 0.31 -0.04 1.80 1.85 3hriA1 ARG 340 HG2 0.01 -0.22 -0.07 -0.04 1.67 1.35 3hriA1 ARG 340 HG3 -0.02 0.19 0.10 -0.04 1.67 1.90 3hriA1 ARG 340 HD2 0.02 -0.06 0.08 -0.04 3.22 3.22 3hriA1 ARG 340 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3hriA1 TYR 341 H -0.30 0.65 0.20 -0.55 8.29 8.29 3hriA1 TYR 341 HA -0.01 0.02 0.69 -0.75 4.56 4.50 3hriA1 TYR 341 HB2 -0.24 -0.00 0.08 -0.04 3.06 2.86 3hriA1 TYR 341 HB3 -0.29 0.19 0.09 -0.04 2.98 2.92 3hriA1 TYR 341 HD2 -0.28 0.00 -0.05 -0.04 7.15 6.78 3hriA1 TYR 341 HE2 0.07 0.01 -0.12 -0.04 6.85 6.77 3hriA1 ASP 342 H 0.07 0.13 0.03 -0.55 8.40 8.09 3hriA1 ASP 342 HA 0.06 0.07 0.48 -0.75 4.63 4.49 3hriA1 ASP 342 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 3hriA1 ASP 342 HB3 0.02 0.06 -0.06 -0.04 2.70 2.68 3hriA1 ASN 343 H 0.04 0.09 -0.25 -0.55 8.53 7.86 3hriA1 ASN 343 HA 0.00 0.06 0.45 -0.75 4.76 4.53 3hriA1 ASN 343 HB2 -0.02 0.09 -0.06 -0.04 2.88 2.86 3hriA1 ASN 343 HB3 -0.02 0.05 0.08 -0.04 2.79 2.85 3hriA1 ASN 343 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 3hriA1 ASN 343 HD22 -0.00 0.10 -0.03 -0.04 7.74 7.76 3hriA1 LEU 344 H 0.04 0.41 -0.62 -0.55 8.37 7.65 3hriA1 LEU 344 HA -0.09 0.09 0.34 -0.75 4.35 3.94 3hriA1 LEU 344 HB2 -0.25 0.02 0.08 -0.04 1.64 1.45 3hriA1 LEU 344 HB3 0.04 0.04 0.12 -0.04 1.64 1.80 3hriA1 LEU 344 HG -0.00 0.01 -0.42 -0.04 1.64 1.19 3hriA1 LEU 344 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 3hriA1 LEU 344 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3hriA1 LEU 345 H 0.02 0.23 -0.03 -0.55 8.37 8.05 3hriA1 LEU 345 HA 0.09 0.08 0.34 -0.75 4.35 4.12 3hriA1 LEU 345 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.69 3hriA1 LEU 345 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.60 3hriA1 LEU 345 HG -0.03 0.07 0.05 -0.04 1.64 1.70 3hriA1 LEU 345 HD13 -0.07 0.02 -0.07 -0.04 0.93 0.77 3hriA1 LEU 345 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.67 3hriA1 THR 346 H 0.00 0.07 -0.23 -0.55 8.28 7.57 3hriA1 THR 346 HA -0.00 0.14 0.23 -0.75 4.39 4.00 3hriA1 THR 346 HB -0.02 0.07 -0.05 -0.04 4.32 4.29 3hriA1 THR 346 HG23 -0.00 0.04 -0.14 -0.04 1.22 1.07 3hriA1 THR 347 H -0.05 0.39 -0.41 -0.55 8.28 7.66 3hriA1 THR 347 HA -0.15 0.00 0.37 -0.75 4.39 3.86 3hriA1 THR 347 HB -0.35 0.15 0.13 -0.04 4.32 4.20 3hriA1 THR 347 HG23 -0.54 -0.03 -0.15 -0.04 1.22 0.47 3hriA1 TYR 348 H 0.05 0.30 -0.19 -0.55 8.29 7.90 3hriA1 TYR 348 HA -0.04 0.10 0.46 -0.75 4.56 4.33 3hriA1 TYR 348 HB2 -0.06 0.01 0.05 -0.04 3.06 3.02 3hriA1 TYR 348 HB3 -0.06 -0.04 0.13 -0.04 2.98 2.97 3hriA1 TYR 348 HD2 -0.08 0.10 0.04 -0.04 7.15 7.17 3hriA1 TYR 348 HE2 -0.10 0.13 0.03 -0.04 6.85 6.87 3hriA1 GLY 349 H -0.01 0.49 -0.72 -0.55 8.43 7.65 3hriA1 GLY 349 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 3hriA1 GLY 349 HA3 0.01 0.05 0.49 -0.51 4.01 4.05 3hriA1 SER 350 H 0.02 0.31 -0.17 -0.55 8.46 8.07 3hriA1 SER 350 HA 0.00 0.10 0.30 -0.75 4.49 4.13 3hriA1 SER 350 HB2 0.01 0.06 -0.26 -0.04 3.95 3.72 3hriA1 SER 350 HB3 0.00 -0.16 -0.53 -0.04 3.93 3.20 3hriA1 PRO 351 HA -0.01 0.14 0.59 -0.51 4.44 4.65 3hriA1 PRO 351 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 3hriA1 PRO 351 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 3hriA1 PRO 351 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.04 3hriA1 PRO 351 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 3hriA1 PRO 351 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 3hriA1 PRO 351 HD3 -0.00 0.24 0.19 -0.04 3.65 4.04 3hriA1 THR 352 H -0.01 0.15 -0.20 -0.55 8.28 7.67 3hriA1 THR 352 HA -0.01 0.15 0.87 -0.75 4.39 4.65 3hriA1 THR 352 HB -0.01 0.00 -0.08 -0.04 4.32 4.19 3hriA1 THR 352 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 3hriA1 ALA 353 H -0.00 0.17 0.00 -0.55 8.40 8.02 3hriA1 ALA 353 HA -0.00 -0.07 0.37 -0.75 4.34 3.88 3hriA1 ALA 353 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 3hriA1 VAL 354 H -0.00 0.13 0.23 -0.55 8.24 8.06 3hriA1 VAL 354 HA -0.01 0.20 0.92 -0.75 4.13 4.48 3hriA1 VAL 354 HB -0.03 -0.10 0.12 -0.04 2.12 2.07 3hriA1 VAL 354 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.86 3hriA1 VAL 354 HG23 -0.03 0.12 -0.15 -0.04 0.95 0.85 3hriA1 PRO 355 HA 0.02 -0.03 0.39 -0.51 4.44 4.31 3hriA1 PRO 355 HB2 0.00 0.10 -0.27 -0.04 2.28 2.07 3hriA1 PRO 355 HB3 0.01 0.05 -0.05 -0.04 2.02 1.98 3hriA1 PRO 355 HG2 -0.01 -0.25 -0.13 -0.04 2.03 1.60 3hriA1 PRO 355 HG3 -0.00 0.08 -0.27 -0.04 2.03 1.80 3hriA1 PRO 355 HD2 -0.01 0.17 0.20 -0.04 3.68 3.99 3hriA1 PRO 355 HD3 -0.00 0.19 0.07 -0.04 3.65 3.87 3hriA1 CYS 356 H 0.02 0.12 0.12 -0.55 8.50 8.21 3hriA1 CYS 356 HA 0.00 0.26 0.90 -0.75 4.58 4.99 3hriA1 CYS 356 HB2 0.25 0.14 -0.02 -0.04 2.97 3.30 3hriA1 CYS 356 HB3 0.28 -0.01 -0.01 -0.04 2.97 3.19 3hriA1 VAL 357 H -0.04 0.64 0.38 -0.55 8.24 8.67 3hriA1 VAL 357 HA -0.34 0.19 0.80 -0.75 4.13 4.03 3hriA1 VAL 357 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 3hriA1 VAL 357 HG13 0.10 -0.03 -0.22 -0.04 0.97 0.79 3hriA1 VAL 357 HG23 0.00 -0.03 -0.19 -0.04 0.95 0.69 3hriA1 GLY 358 H -0.26 0.56 0.40 -0.55 8.43 8.59 3hriA1 GLY 358 HA2 -0.01 0.22 0.67 -0.51 4.01 4.37 3hriA1 GLY 358 HA3 0.05 0.00 0.57 -0.51 4.01 4.12 3hriA1 PHE 359 H -0.39 0.59 0.40 -0.55 8.34 8.38 3hriA1 PHE 359 HA -0.03 0.15 0.75 -0.75 4.62 4.74 3hriA1 PHE 359 HB2 -0.00 0.01 -0.22 -0.04 3.15 2.90 3hriA1 PHE 359 HB3 0.13 -0.07 -0.14 -0.04 3.06 2.93 3hriA1 PHE 359 HD2 0.02 -0.05 -0.48 -0.04 7.28 6.74 3hriA1 PHE 359 HE2 -0.66 0.05 -0.08 -0.04 7.38 6.64 3hriA1 PHE 359 HZ -1.26 0.01 -0.18 -0.04 7.32 5.85 3hriA1 GLY 360 H 0.19 0.71 0.42 -0.55 8.43 9.21 3hriA1 GLY 360 HA2 0.06 0.26 0.92 -0.51 4.01 4.73 3hriA1 GLY 360 HA3 0.11 -0.04 0.34 -0.51 4.01 3.91 3hriA1 PHE 361 H 0.20 0.40 0.03 -0.55 8.34 8.42 3hriA1 PHE 361 HA 0.10 0.11 0.96 -0.75 4.62 5.03 3hriA1 PHE 361 HB2 0.20 0.05 -0.04 -0.04 3.15 3.32 3hriA1 PHE 361 HB3 0.06 -0.08 0.28 -0.04 3.06 3.29 3hriA1 PHE 361 HD2 0.10 0.05 -0.12 -0.04 7.28 7.26 3hriA1 PHE 361 HE2 0.17 -0.01 -0.04 -0.04 7.38 7.46 3hriA1 PHE 361 HZ 0.18 -0.01 -0.07 -0.04 7.32 7.37 3hriA1 GLY 362 H 0.01 0.23 0.15 -0.55 8.43 8.27 3hriA1 GLY 362 HA2 0.19 0.14 0.44 -0.51 4.01 4.27 3hriA1 GLY 362 HA3 0.04 -0.03 0.41 -0.51 4.01 3.92 3hriA1 ASP 363 H 0.27 0.36 0.31 -0.55 8.40 8.80 3hriA1 ASP 363 HA 0.42 0.23 0.77 -0.75 4.63 5.30 3hriA1 ASP 363 HB2 0.48 0.03 0.13 -0.04 2.71 3.31 3hriA1 ASP 363 HB3 0.51 0.05 -0.07 -0.04 2.70 3.15 3hriA1 CYS 364 H 0.12 0.02 -0.04 -0.55 8.50 8.05 3hriA1 CYS 364 HA 0.10 0.00 0.80 -0.75 4.58 4.73 3hriA1 CYS 364 HB2 0.03 0.00 0.19 -0.04 2.97 3.14 3hriA1 CYS 364 HB3 0.03 0.00 0.05 -0.04 2.97 3.01 3hriA1 VAL 365 H 0.00 0.17 0.06 -0.55 8.24 7.92 3hriA1 VAL 365 HA -0.10 0.07 0.25 -0.75 4.13 3.59 3hriA1 VAL 365 HB -0.06 0.11 0.05 -0.04 2.12 2.18 3hriA1 VAL 365 HG13 -0.10 0.05 -0.16 -0.04 0.97 0.72 3hriA1 VAL 365 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 3hriA1 ILE 366 H 0.05 0.16 -0.36 -0.55 8.25 7.55 3hriA1 ILE 366 HA -0.01 0.01 0.20 -0.75 4.18 3.63 3hriA1 ILE 366 HB 0.23 0.08 -0.18 -0.04 1.89 1.97 3hriA1 ILE 366 HG12 0.28 -0.12 -0.13 -0.04 1.49 1.48 3hriA1 ILE 366 HG13 0.75 0.10 -0.02 -0.04 1.21 2.00 3hriA1 ILE 366 HG23 0.31 -0.00 -0.03 -0.04 0.93 1.17 3hriA1 ILE 366 HD13 -0.11 -0.04 -0.02 -0.04 0.88 0.66 3hriA1 VAL 367 H 0.05 0.25 -0.46 -0.55 8.24 7.53 3hriA1 VAL 367 HA 0.03 0.06 0.48 -0.75 4.13 3.95 3hriA1 VAL 367 HB 0.03 0.17 0.19 -0.04 2.12 2.47 3hriA1 VAL 367 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.78 3hriA1 VAL 367 HG23 0.09 0.02 0.06 -0.04 0.95 1.08 3hriA1 GLU 368 H -0.12 0.33 -0.07 -0.55 8.60 8.20 3hriA1 GLU 368 HA -0.06 0.04 0.34 -0.75 4.29 3.85 3hriA1 GLU 368 HB2 -0.57 0.07 0.15 -0.04 2.09 1.69 3hriA1 GLU 368 HB3 -0.17 0.00 0.01 -0.04 1.99 1.79 3hriA1 GLU 368 HG2 0.01 0.02 0.02 -0.04 2.34 2.34 3hriA1 GLU 368 HG3 -0.05 0.06 -0.00 -0.04 2.34 2.30 3hriA1 LEU 369 H -0.53 0.51 -0.19 -0.55 8.37 7.62 3hriA1 LEU 369 HA -0.19 -0.00 0.42 -0.75 4.35 3.83 3hriA1 LEU 369 HB2 -0.41 -0.01 0.05 -0.04 1.64 1.22 3hriA1 LEU 369 HB3 -0.14 0.16 0.11 -0.04 1.64 1.72 3hriA1 LEU 369 HG 0.01 0.00 -0.24 -0.04 1.64 1.38 3hriA1 LEU 369 HD13 0.19 -0.02 -0.01 -0.04 0.93 1.05 3hriA1 LEU 369 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3hriA1 LEU 370 H -0.04 0.72 -0.01 -0.55 8.37 8.49 3hriA1 LEU 370 HA 0.03 -0.05 0.34 -0.75 4.35 3.92 3hriA1 LEU 370 HB2 0.03 0.09 0.16 -0.04 1.64 1.87 3hriA1 LEU 370 HB3 0.04 -0.05 -0.12 -0.04 1.64 1.47 3hriA1 LEU 370 HG 0.06 0.07 0.08 -0.04 1.64 1.80 3hriA1 LEU 370 HD13 0.10 0.00 -0.06 -0.04 0.93 0.93 3hriA1 LEU 370 HD23 0.08 0.01 -0.06 -0.04 0.89 0.87 3hriA1 ASN 371 H -0.02 0.76 -0.32 -0.55 8.53 8.41 3hriA1 ASN 371 HA 0.01 -0.05 0.49 -0.75 4.76 4.46 3hriA1 ASN 371 HB2 0.00 0.04 0.07 -0.04 2.88 2.95 3hriA1 ASN 371 HB3 0.02 0.15 0.12 -0.04 2.79 3.04 3hriA1 ASN 371 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 3hriA1 ASN 371 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 3hriA1 GLU 372 H 0.06 0.61 0.05 -0.55 8.60 8.77 3hriA1 GLU 372 HA 0.09 0.04 0.51 -0.75 4.29 4.18 3hriA1 LYS 373 H 0.06 0.81 -0.13 -0.55 8.42 8.60 3hriA1 LYS 373 HA 0.04 0.08 0.44 -0.75 4.32 4.12 3hriA1 LYS 374 H 0.03 0.28 -0.73 -0.55 8.42 7.44 3hriA1 LYS 374 HA 0.01 0.21 0.15 -0.75 4.32 3.94 3hriA1 LYS 374 HB2 0.01 -0.09 0.09 -0.04 1.87 1.85 3hriA1 LYS 374 HB3 0.01 0.10 0.15 -0.04 1.79 2.00 3hriA1 LYS 374 HG2 0.01 0.10 0.06 -0.04 1.46 1.60 3hriA1 LYS 374 HG3 0.02 0.09 0.07 -0.04 1.46 1.59 3hriA1 LYS 374 HD2 0.01 -0.05 0.05 -0.04 1.69 1.67 3hriA1 LYS 374 HD3 0.01 0.02 0.05 -0.04 1.68 1.71 3hriA1 LYS 374 HE2 0.01 0.04 0.05 -0.04 2.99 3.05 3hriA1 LYS 374 HE3 0.01 0.01 0.06 -0.04 2.99 3.04 3hriA1 LEU 375 H 0.02 0.85 0.26 -0.55 8.37 8.95 3hriA1 LEU 375 HA 0.01 0.23 0.79 -0.75 4.35 4.63 3hriA1 LEU 375 HB2 0.04 -0.09 0.13 -0.04 1.64 1.68 3hriA1 LEU 375 HB3 0.06 0.31 0.22 -0.04 1.64 2.18 3hriA1 LEU 375 HG 0.03 -0.40 -0.17 -0.04 1.64 1.06 3hriA1 LEU 375 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.74 3hriA1 LEU 375 HD23 0.04 0.06 0.03 -0.04 0.89 0.98 3hriA1 LEU 376 H -0.01 0.02 -0.13 -0.55 8.37 7.69 3hriA1 LEU 376 HA -0.08 0.12 0.56 -0.75 4.35 4.20 3hriA1 LEU 376 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.57 3hriA1 LEU 376 HB3 -0.08 0.10 -0.04 -0.04 1.64 1.58 3hriA1 LEU 376 HG -0.01 -0.12 -0.29 -0.04 1.64 1.18 3hriA1 LEU 376 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3hriA1 LEU 376 HD23 -0.00 0.02 0.00 -0.04 0.89 0.86 3hriA1 PRO 377 HA -0.15 0.10 0.38 -0.51 4.44 4.26 3hriA1 PRO 377 HB2 -0.32 0.02 -0.09 -0.04 2.28 1.84 3hriA1 PRO 377 HB3 -0.31 0.08 0.05 -0.04 2.02 1.81 3hriA1 PRO 377 HG2 -0.74 -0.05 -0.01 -0.04 2.03 1.19 3hriA1 PRO 377 HG3 -2.24 0.06 0.05 -0.04 2.03 -0.15 3hriA1 PRO 377 HD2 -0.44 -0.02 0.22 -0.04 3.68 3.40 3hriA1 PRO 377 HD3 -0.46 0.30 0.29 -0.04 3.65 3.75 3hriA1 GLU 378 H -0.13 0.17 0.10 -0.55 8.60 8.19 3hriA1 GLU 378 HA -0.19 0.11 0.79 -0.75 4.29 4.26 3hriA1 GLU 378 HB2 -0.07 -0.02 0.20 -0.04 2.09 2.16 3hriA1 GLU 378 HB3 -0.12 0.02 0.03 -0.04 1.99 1.88 3hriA1 GLU 378 HG2 -0.07 0.06 -0.15 -0.04 2.34 2.14 3hriA1 GLU 378 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 3hriA1 LEU 379 H -0.28 0.21 0.10 -0.55 8.37 7.85 3hriA1 LEU 379 HA -0.21 0.18 0.74 -0.75 4.35 4.31 3hriA1 LEU 379 HB2 -0.14 -0.03 -0.04 -0.04 1.64 1.39 3hriA1 LEU 379 HB3 -0.08 0.02 -0.05 -0.04 1.64 1.48 3hriA1 LEU 379 HG -0.26 -0.06 -0.44 -0.04 1.64 0.84 3hriA1 LEU 379 HD13 -0.18 0.00 -0.17 -0.04 0.93 0.55 3hriA1 LEU 379 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 3hriA1 HIS 380 H -0.01 0.26 0.14 -0.55 8.41 8.26 3hriA1 HIS 380 HA 0.02 0.10 0.88 -0.75 4.63 4.88 3hriA1 HIS 380 HB2 -0.01 -0.01 -0.07 -0.04 3.26 3.13 3hriA1 HIS 380 HB3 0.00 0.17 -0.07 -0.04 3.20 3.26 3hriA1 HIS 380 HD2 -0.02 0.02 -0.12 -0.04 6.97 6.81 3hriA1 HIS 380 HE1 -0.01 -0.05 -0.09 -0.04 7.75 7.57 3hriA1 HIS 381 H 0.21 0.08 0.11 -0.55 8.41 8.25 3hriA1 HIS 381 HA 0.03 0.02 0.71 -0.75 4.63 4.64 3hriA1 HIS 381 HB2 0.03 -0.09 0.12 -0.04 3.26 3.28 3hriA1 HIS 381 HB3 0.03 0.07 0.15 -0.04 3.20 3.41 3hriA1 HIS 381 HD2 0.00 0.06 -0.03 -0.04 6.97 6.96 3hriA1 HIS 381 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 3hriA1 VAL 382 H -0.21 0.21 0.23 -0.55 8.24 7.92 3hriA1 VAL 382 HA -0.20 0.15 0.86 -0.75 4.13 4.19 3hriA1 VAL 382 HB -0.05 -0.06 0.07 -0.04 2.12 2.04 3hriA1 VAL 382 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 3hriA1 VAL 382 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.76 3hriA1 VAL 383 H -0.20 0.23 -0.11 -0.55 8.24 7.61 3hriA1 VAL 383 HA -0.10 0.13 0.49 -0.75 4.13 3.89 3hriA1 VAL 383 HB -0.09 0.02 -0.25 -0.04 2.12 1.76 3hriA1 VAL 383 HG13 -0.01 0.09 -0.22 -0.04 0.97 0.78 3hriA1 VAL 383 HG23 -0.25 0.02 -0.36 -0.04 0.95 0.32 3hriA1 ASP 384 H -0.03 0.42 0.24 -0.55 8.40 8.48 3hriA1 ASP 384 HA -0.03 0.07 0.59 -0.75 4.63 4.50 3hriA1 ASP 384 HB2 -0.01 0.12 0.18 -0.04 2.71 2.96 3hriA1 ASP 384 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.65 3hriA1 ASP 385 H -0.02 0.30 0.25 -0.55 8.40 8.38 3hriA1 ASP 385 HA -0.01 0.53 1.09 -0.75 4.63 5.49 3hriA1 ASP 385 HB2 -0.00 -0.12 -0.01 -0.04 2.71 2.53 3hriA1 ASP 385 HB3 0.00 0.00 -0.13 -0.04 2.70 2.53 3hriA1 LEU 386 H -0.02 0.60 0.35 -0.55 8.37 8.75 3hriA1 LEU 386 HA -0.03 0.14 0.67 -0.75 4.35 4.37 3hriA1 LEU 386 HB2 -0.10 0.04 -0.03 -0.04 1.64 1.51 3hriA1 LEU 386 HB3 -0.05 -0.04 0.10 -0.04 1.64 1.61 3hriA1 LEU 386 HG -0.03 -0.05 -0.46 -0.04 1.64 1.05 3hriA1 LEU 386 HD13 0.06 0.02 -0.34 -0.04 0.93 0.62 3hriA1 LEU 386 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.62 3hriA1 VAL 387 H -0.03 0.84 0.29 -0.55 8.24 8.78 3hriA1 VAL 387 HA -0.02 0.16 0.88 -0.75 4.13 4.40 3hriA1 VAL 387 HB -0.06 -0.07 0.12 -0.04 2.12 2.08 3hriA1 VAL 387 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 3hriA1 VAL 387 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.85 3hriA1 ILE 388 H -0.04 0.58 0.10 -0.55 8.25 8.34 3hriA1 ILE 388 HA -0.08 0.16 0.92 -0.75 4.18 4.44 3hriA1 ILE 388 HB -0.14 -0.07 0.03 -0.04 1.89 1.66 3hriA1 ILE 388 HG12 -0.14 0.04 -0.27 -0.04 1.49 1.08 3hriA1 ILE 388 HG13 -0.16 0.05 -0.35 -0.04 1.21 0.71 3hriA1 ILE 388 HG23 -0.17 0.01 -0.21 -0.04 0.93 0.53 3hriA1 ILE 388 HD13 -0.66 -0.00 -0.23 -0.04 0.88 -0.06 3hriA1 PRO 389 HA -0.01 0.10 0.68 -0.51 4.44 4.70 3hriA1 PRO 389 HB2 -0.05 -0.03 -0.15 -0.04 2.28 2.01 3hriA1 PRO 389 HB3 -0.04 -0.02 -0.13 -0.04 2.02 1.78 3hriA1 PRO 389 HG2 -0.07 0.11 -0.00 -0.04 2.03 2.02 3hriA1 PRO 389 HG3 -0.07 0.04 0.00 -0.04 2.03 1.97 3hriA1 PRO 389 HD2 -0.08 0.08 0.18 -0.04 3.68 3.82 3hriA1 PRO 389 HD3 -0.08 0.21 -0.05 -0.04 3.65 3.69 3hriA1 PHE 390 H 0.14 0.46 0.29 -0.55 8.34 8.68 3hriA1 PHE 390 HA -0.04 0.05 0.45 -0.75 4.62 4.33 3hriA1 PHE 390 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 3hriA1 PHE 390 HB3 -0.04 -0.06 0.20 -0.04 3.06 3.12 3hriA1 PHE 390 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.21 3hriA1 PHE 390 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 3hriA1 PHE 390 HZ 0.01 0.03 0.03 -0.04 7.32 7.35 3hriA1 ASP 391 H 0.06 0.16 0.02 -0.55 8.40 8.09 3hriA1 ASP 391 HA -0.10 0.24 0.32 -0.75 4.63 4.33 3hriA1 ASP 391 HB2 -0.05 -0.07 0.21 -0.04 2.71 2.76 3hriA1 ASP 391 HB3 -0.13 0.21 0.05 -0.04 2.70 2.79 3hriA1 GLU 392 H -0.04 0.22 0.15 -0.55 8.60 8.38 3hriA1 GLU 392 HA -0.03 0.15 0.30 -0.75 4.29 3.95 3hriA1 GLU 392 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 3hriA1 GLU 392 HB3 -0.02 0.08 0.10 -0.04 1.99 2.10 3hriA1 GLU 392 HG2 -0.04 -0.05 0.09 -0.04 2.34 2.31 3hriA1 GLU 392 HG3 -0.02 0.05 0.05 -0.04 2.34 2.37 3hriA1 THR 393 H -0.01 0.04 -0.25 -0.55 8.28 7.52 3hriA1 THR 393 HA -0.01 0.17 0.53 -0.75 4.39 4.33 3hriA1 THR 393 HB 0.00 0.07 0.09 -0.04 4.32 4.45 3hriA1 THR 393 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 3hriA1 MET 394 H -0.01 0.35 -0.23 -0.55 8.47 8.03 3hriA1 MET 394 HA -0.09 0.16 0.73 -0.75 4.52 4.57 3hriA1 MET 394 HB2 -0.01 -0.04 0.24 -0.04 2.15 2.30 3hriA1 MET 394 HB3 -0.12 0.09 0.23 -0.04 2.03 2.19 3hriA1 MET 394 HG2 0.03 -0.10 0.03 -0.04 2.63 2.55 3hriA1 MET 394 HG3 0.01 0.02 0.20 -0.04 2.56 2.75 3hriA1 MET 394 HE3 -0.61 -0.01 -0.13 -0.04 2.10 1.31 3hriA1 ARG 395 H -0.03 0.27 -0.37 -0.55 8.46 7.77 3hriA1 ARG 395 HA -0.06 0.00 0.32 -0.75 4.34 3.85 3hriA1 ARG 395 HB2 -0.04 0.00 0.19 -0.04 1.90 2.01 3hriA1 ARG 395 HB3 -0.04 0.09 0.17 -0.04 1.80 1.98 3hriA1 ARG 395 HG2 -0.05 -0.01 -0.09 -0.04 1.67 1.48 3hriA1 ARG 395 HG3 -0.06 -0.06 0.02 -0.04 1.67 1.53 3hriA1 ARG 395 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.19 3hriA1 ARG 395 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 3hriA1 PRO 396 HA -0.11 0.03 0.22 -0.51 4.44 4.07 3hriA1 PRO 396 HB2 -0.38 0.05 -0.02 -0.04 2.28 1.88 3hriA1 PRO 396 HB3 -0.16 0.04 0.07 -0.04 2.02 1.92 3hriA1 PRO 396 HG2 -0.09 0.08 0.04 -0.04 2.03 2.02 3hriA1 PRO 396 HG3 -0.08 0.04 0.07 -0.04 2.03 2.01 3hriA1 PRO 396 HD2 -0.02 0.20 -0.29 -0.04 3.68 3.52 3hriA1 PRO 396 HD3 -0.05 0.15 0.08 -0.04 3.65 3.79 3hriA1 HIS 397 H -0.17 0.21 -0.33 -0.55 8.41 7.56 3hriA1 HIS 397 HA -0.43 0.06 0.50 -0.75 4.63 4.01 3hriA1 HIS 397 HB2 -0.86 0.05 0.10 -0.04 3.26 2.51 3hriA1 HIS 397 HB3 -2.50 0.02 0.01 -0.04 3.20 0.68 3hriA1 HIS 397 HD2 -0.36 0.03 0.03 -0.04 6.97 6.62 3hriA1 HIS 397 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 3hriA1 ALA 398 H -0.14 0.61 0.06 -0.55 8.40 8.39 3hriA1 ALA 398 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3hriA1 ALA 398 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 3hriA1 LEU 399 H -0.08 0.65 -0.08 -0.55 8.37 8.32 3hriA1 LEU 399 HA -0.04 -0.01 0.36 -0.75 4.35 3.90 3hriA1 LEU 399 HB2 -0.07 0.15 0.09 -0.04 1.64 1.77 3hriA1 LEU 399 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3hriA1 LEU 399 HG -0.06 0.02 -0.07 -0.04 1.64 1.49 3hriA1 LEU 399 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3hriA1 LEU 399 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3hriA1 SER 400 H -0.04 0.46 -0.19 -0.55 8.46 8.15 3hriA1 SER 400 HA 0.03 -0.06 0.23 -0.75 4.49 3.94 3hriA1 SER 400 HB2 0.09 -0.06 0.11 -0.04 3.95 4.06 3hriA1 SER 400 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 3hriA1 ILE 401 H 0.06 0.47 -0.34 -0.55 8.25 7.90 3hriA1 ILE 401 HA 0.11 0.03 0.68 -0.75 4.18 4.24 3hriA1 ILE 401 HB 0.08 0.12 0.13 -0.04 1.89 2.18 3hriA1 ILE 401 HG12 0.25 -0.02 -0.03 -0.04 1.49 1.65 3hriA1 ILE 401 HG13 0.35 0.06 -0.06 -0.04 1.21 1.52 3hriA1 ILE 401 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 3hriA1 ILE 401 HD13 0.37 -0.02 -0.12 -0.04 0.88 1.06 3hriA1 LEU 402 H 0.01 0.65 0.05 -0.55 8.37 8.54 3hriA1 LEU 402 HA 0.01 -0.02 0.42 -0.75 4.35 4.00 3hriA1 LEU 402 HB2 -0.02 0.00 0.05 -0.04 1.64 1.62 3hriA1 LEU 402 HB3 -0.01 0.09 0.11 -0.04 1.64 1.78 3hriA1 LEU 402 HG -0.00 -0.01 -0.18 -0.04 1.64 1.42 3hriA1 LEU 402 HD13 -0.02 -0.01 -0.28 -0.04 0.93 0.57 3hriA1 LEU 402 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3hriA1 ARG 403 H 0.02 0.50 -0.10 -0.55 8.46 8.32 3hriA1 ARG 403 HA 0.02 0.02 0.39 -0.75 4.34 4.01 3hriA1 ARG 403 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 3hriA1 ARG 403 HB3 0.03 0.12 0.11 -0.04 1.80 2.01 3hriA1 ARG 403 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 3hriA1 ARG 403 HG3 0.02 0.01 -0.22 -0.04 1.67 1.45 3hriA1 ARG 403 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 3hriA1 ARG 403 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3hriA1 ARG 404 H 0.04 0.43 -0.18 -0.55 8.46 8.20 3hriA1 ARG 404 HA 0.03 -0.01 0.28 -0.75 4.34 3.88 3hriA1 ARG 404 HB2 0.05 0.12 0.21 -0.04 1.90 2.24 3hriA1 ARG 404 HB3 0.03 -0.03 -0.05 -0.04 1.80 1.71 3hriA1 ARG 404 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 3hriA1 ARG 404 HG3 0.06 0.11 0.10 -0.04 1.67 1.90 3hriA1 ARG 404 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 3hriA1 ARG 404 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 3hriA1 LEU 405 H 0.03 0.52 -0.28 -0.55 8.37 8.10 3hriA1 LEU 405 HA 0.02 -0.01 0.31 -0.75 4.35 3.91 3hriA1 LEU 405 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 3hriA1 LEU 405 HB3 0.01 -0.07 -0.16 -0.04 1.64 1.38 3hriA1 LEU 405 HG 0.03 0.05 -0.00 -0.04 1.64 1.68 3hriA1 LEU 405 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 3hriA1 LEU 405 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 3hriA1 ARG 406 H 0.02 0.63 -0.02 -0.55 8.46 8.54 3hriA1 ARG 406 HA 0.02 0.28 0.42 -0.75 4.34 4.31 3hriA1 ARG 406 HB2 0.02 0.06 0.19 -0.04 1.90 2.12 3hriA1 ARG 406 HB3 0.02 -0.06 0.02 -0.04 1.80 1.74 3hriA1 ARG 406 HG2 0.02 -0.02 0.10 -0.04 1.67 1.73 3hriA1 ARG 406 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 3hriA1 ARG 406 HD2 0.02 -0.01 -0.16 -0.04 3.22 3.02 3hriA1 ARG 406 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.14 3hriA1 ASP 407 H 0.02 0.81 -0.13 -0.55 8.40 8.55 3hriA1 ASP 407 HA 0.01 -0.04 0.36 -0.75 4.63 4.22 3hriA1 ASP 407 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 3hriA1 ASP 407 HB3 0.01 -0.06 -0.03 -0.04 2.70 2.58 3hriA1 ALA 408 H 0.01 0.48 -0.26 -0.55 8.40 8.09 3hriA1 ALA 408 HA 0.01 0.01 0.43 -0.75 4.34 4.04 3hriA1 ALA 408 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 3hriA1 GLY 409 H 0.01 0.59 -0.61 -0.55 8.43 7.87 3hriA1 GLY 409 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 3hriA1 GLY 409 HA3 0.01 0.06 0.73 -0.51 4.01 4.30 3hriA1 ARG 410 H 0.01 0.26 -0.26 -0.55 8.46 7.92 3hriA1 ARG 410 HA 0.01 0.02 0.32 -0.75 4.34 3.93 3hriA1 ARG 410 HB2 0.01 0.06 -0.15 -0.04 1.90 1.78 3hriA1 ARG 410 HB3 0.00 -0.07 -0.10 -0.04 1.80 1.60 3hriA1 ARG 410 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 3hriA1 ARG 410 HG3 0.01 0.09 -0.13 -0.04 1.67 1.60 3hriA1 ARG 410 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 3hriA1 ARG 410 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10 3hriA1 SER 411 H 0.00 0.10 0.16 -0.55 8.46 8.18 3hriA1 SER 411 HA 0.02 0.22 0.94 -0.75 4.49 4.91 3hriA1 SER 411 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 3hriA1 SER 411 HB3 0.01 0.09 0.12 -0.04 3.93 4.11 3hriA1 ALA 412 H 0.02 0.30 0.14 -0.55 8.40 8.31 3hriA1 ALA 412 HA -0.00 0.18 1.05 -0.75 4.34 4.82 3hriA1 ALA 412 HB3 0.00 0.00 -0.11 -0.04 1.41 1.27 3hriA1 ASP 413 H -0.01 0.65 0.36 -0.55 8.40 8.85 3hriA1 ASP 413 HA 0.04 0.15 0.79 -0.75 4.63 4.86 3hriA1 ASP 413 HB2 0.07 0.02 -0.18 -0.04 2.71 2.58 3hriA1 ASP 413 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 3hriA1 ILE 414 H -0.08 0.27 0.19 -0.55 8.25 8.08 3hriA1 ILE 414 HA -0.09 0.21 0.95 -0.75 4.18 4.50 3hriA1 ILE 414 HB -0.16 0.00 -0.30 -0.04 1.89 1.40 3hriA1 ILE 414 HG12 -0.23 0.23 -0.02 -0.04 1.49 1.43 3hriA1 ILE 414 HG13 -0.12 0.11 0.10 -0.04 1.21 1.26 3hriA1 ILE 414 HG23 -0.62 -0.01 -0.20 -0.04 0.93 0.07 3hriA1 ILE 414 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.55 3hriA1 VAL 415 H -0.10 0.43 0.24 -0.55 8.24 8.25 3hriA1 VAL 415 HA -0.03 0.02 0.67 -0.75 4.13 4.03 3hriA1 VAL 415 HB -0.08 -0.01 0.15 -0.04 2.12 2.14 3hriA1 VAL 415 HG13 -0.08 0.05 -0.06 -0.04 0.97 0.84 3hriA1 VAL 415 HG23 -0.00 0.05 0.06 -0.04 0.95 1.01 3hriA1 PHE 416 H 0.09 0.06 0.20 -0.55 8.34 8.14 3hriA1 PHE 416 HA -0.02 0.12 0.53 -0.75 4.62 4.50 3hriA1 PHE 416 HB2 -0.07 -0.07 0.16 -0.04 3.15 3.13 3hriA1 PHE 416 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.95 3hriA1 PHE 416 HD2 -0.01 -0.02 0.05 -0.04 7.28 7.27 3hriA1 PHE 416 HE2 0.05 -0.01 0.02 -0.04 7.38 7.40 3hriA1 PHE 416 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 3hriA1 ASP 417 H 0.06 0.01 0.08 -0.55 8.40 8.01 3hriA1 ASP 417 HA 0.01 0.17 0.74 -0.75 4.63 4.80 3hriA1 ASP 417 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 3hriA1 ASP 417 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 3hriA1 LYS 418 H -0.02 0.10 0.10 -0.55 8.42 8.04 3hriA1 LYS 418 HA -0.05 0.05 0.46 -0.75 4.32 4.03 3hriA1 LYS 419 H -0.07 0.24 0.16 -0.55 8.42 8.20 3hriA1 LYS 419 HA -0.05 0.15 0.71 -0.75 4.32 4.38 3hriA1 LYS 419 HB2 -0.07 -0.01 -0.11 -0.04 1.87 1.64 3hriA1 LYS 419 HB3 -0.05 -0.04 -0.09 -0.04 1.79 1.57 3hriA1 LYS 419 HG2 -0.08 0.11 -0.52 -0.04 1.46 0.93 3hriA1 LYS 419 HG3 -0.10 -0.00 -0.15 -0.04 1.46 1.17 3hriA1 LYS 419 HD2 -0.08 -0.01 -0.11 -0.04 1.69 1.45 3hriA1 LYS 419 HD3 -0.07 0.10 -0.05 -0.04 1.68 1.62 3hriA1 LYS 419 HE2 -0.17 -0.06 -0.12 -0.04 2.99 2.60 3hriA1 LYS 419 HE3 -0.21 0.03 -0.06 -0.04 2.99 2.70 3hriA1 LYS 420 H -0.04 0.16 0.12 -0.55 8.42 8.10 3hriA1 LYS 420 HA -0.08 0.19 0.81 -0.75 4.32 4.48 3hriA1 VAL 421 H -0.09 0.23 0.16 -0.55 8.24 8.00 3hriA1 VAL 421 HA -0.12 0.11 0.14 -0.75 4.13 3.51 3hriA1 VAL 421 HB 0.11 0.04 0.00 -0.04 2.12 2.23 3hriA1 VAL 421 HG13 -0.14 0.04 0.10 -0.04 0.97 0.93 3hriA1 VAL 421 HG23 0.06 -0.00 0.07 -0.04 0.95 1.04 3hriA1 VAL 422 H 0.08 0.09 -0.19 -0.55 8.24 7.67 3hriA1 VAL 422 HA 0.39 0.11 0.51 -0.75 4.13 4.39 3hriA1 VAL 422 HB 0.10 0.07 0.07 -0.04 2.12 2.33 3hriA1 VAL 422 HG13 0.09 0.01 0.02 -0.04 0.97 1.04 3hriA1 VAL 422 HG23 0.05 -0.00 -0.14 -0.04 0.95 0.82 3hriA1 GLN 423 H 0.04 0.24 -0.10 -0.55 8.47 8.10 3hriA1 GLN 423 HA 0.05 0.07 0.57 -0.75 4.36 4.30 3hriA1 GLN 423 HB2 0.01 -0.07 0.16 -0.04 2.15 2.21 3hriA1 GLN 423 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 3hriA1 GLN 423 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 3hriA1 GLN 423 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 3hriA1 GLN 423 HE21 -0.03 0.04 0.03 -0.04 6.97 6.97 3hriA1 GLN 423 HE22 -0.02 0.03 0.02 -0.04 7.69 7.67 3hriA1 ALA 424 H -0.02 0.33 -0.33 -0.55 8.40 7.84 3hriA1 ALA 424 HA 0.05 0.05 0.42 -0.75 4.34 4.10 3hriA1 ALA 424 HB3 -0.18 0.05 -0.03 -0.04 1.41 1.21 3hriA1 PHE 425 H 0.04 0.42 -0.11 -0.55 8.34 8.14 3hriA1 PHE 425 HA 0.03 0.03 0.32 -0.75 4.62 4.25 3hriA1 PHE 425 HB2 0.02 0.04 0.16 -0.04 3.15 3.33 3hriA1 PHE 425 HB3 0.01 0.02 -0.04 -0.04 3.06 3.01 3hriA1 PHE 425 HD2 0.02 -0.03 -0.10 -0.04 7.28 7.12 3hriA1 PHE 425 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.26 3hriA1 PHE 425 HZ 0.04 -0.02 -0.06 -0.04 7.32 7.23 3hriA1 ASN 426 H 0.16 0.43 -0.25 -0.55 8.53 8.32 3hriA1 ASN 426 HA 0.09 0.04 0.53 -0.75 4.76 4.67 3hriA1 ASN 426 HB2 0.10 0.10 0.18 -0.04 2.88 3.22 3hriA1 ASN 426 HB3 0.08 -0.01 -0.01 -0.04 2.79 2.81 3hriA1 ASN 426 HD21 0.04 -0.02 -0.01 -0.04 7.03 7.00 3hriA1 ASN 426 HD22 0.05 -0.00 0.01 -0.04 7.74 7.76 3hriA1 TYR 427 H 0.19 0.55 -0.12 -0.55 8.29 8.35 3hriA1 TYR 427 HA 0.03 0.00 0.24 -0.75 4.56 4.08 3hriA1 TYR 427 HB2 0.01 -0.01 0.10 -0.04 3.06 3.12 3hriA1 TYR 427 HB3 -0.01 0.10 0.14 -0.04 2.98 3.17 3hriA1 TYR 427 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 3hriA1 TYR 427 HE2 0.06 0.03 -0.13 -0.04 6.85 6.77 3hriA1 ALA 428 H 0.03 0.49 -0.41 -0.55 8.40 7.97 3hriA1 ALA 428 HA -0.22 -0.03 0.23 -0.75 4.34 3.56 3hriA1 ALA 428 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 3hriA1 ASP 429 H 0.03 0.47 -0.06 -0.55 8.40 8.30 3hriA1 ASP 429 HA -0.02 -0.00 0.54 -0.75 4.63 4.39 3hriA1 ASP 429 HB2 0.02 -0.03 0.13 -0.04 2.71 2.80 3hriA1 ASP 429 HB3 0.03 0.07 0.21 -0.04 2.70 2.97 3hriA1 ARG 430 H 0.01 0.90 -0.07 -0.55 8.46 8.74 3hriA1 ARG 430 HA -0.00 0.01 0.20 -0.75 4.34 3.79 3hriA1 ILE 431 H -0.09 0.11 -0.87 -0.55 8.25 6.85 3hriA1 ILE 431 HA 0.03 0.13 0.91 -0.75 4.18 4.50 3hriA1 ILE 431 HB 0.02 -0.09 -0.02 -0.04 1.89 1.76 3hriA1 ILE 431 HG12 -0.65 -0.08 -0.19 -0.04 1.49 0.52 3hriA1 ILE 431 HG13 -0.25 0.19 0.01 -0.04 1.21 1.13 3hriA1 ILE 431 HG23 -0.16 0.01 -0.26 -0.04 0.93 0.49 3hriA1 ILE 431 HD13 -0.14 -0.02 -0.39 -0.04 0.88 0.29 3hriA1 GLY 432 H -0.09 0.25 0.10 -0.55 8.43 8.14 3hriA1 GLY 432 HA2 -0.11 0.17 0.51 -0.51 4.01 4.07 3hriA1 GLY 432 HA3 -0.21 -0.09 0.35 -0.51 4.01 3.55 3hriA1 ALA 433 H -0.12 0.13 0.08 -0.55 8.40 7.95 3hriA1 ALA 433 HA -0.06 -0.06 0.20 -0.75 4.34 3.67 3hriA1 ALA 433 HB3 -0.04 0.03 -0.13 -0.04 1.41 1.22 3hriA1 LEU 434 H -0.03 0.18 0.21 -0.55 8.37 8.17 3hriA1 LEU 434 HA -0.02 -0.06 0.43 -0.75 4.35 3.96 3hriA1 LEU 434 HB2 -0.03 0.35 0.24 -0.04 1.64 2.16 3hriA1 LEU 434 HB3 -0.01 -0.00 0.23 -0.04 1.64 1.81 3hriA1 LEU 434 HG -0.02 -0.09 0.09 -0.04 1.64 1.58 3hriA1 LEU 434 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 3hriA1 LEU 434 HD23 -0.01 -0.03 -0.00 -0.04 0.89 0.80 3hriA1 ARG 435 H -0.01 0.92 0.20 -0.55 8.46 9.02 3hriA1 ARG 435 HA 0.03 0.08 0.91 -0.75 4.34 4.61 3hriA1 ARG 435 HB2 0.01 -0.02 -0.27 -0.04 1.90 1.57 3hriA1 ARG 435 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 3hriA1 ARG 435 HG2 0.03 -0.03 -0.36 -0.04 1.67 1.27 3hriA1 ARG 435 HG3 0.03 -0.03 -0.22 -0.04 1.67 1.41 3hriA1 ARG 435 HD2 0.02 -0.02 -0.18 -0.04 3.22 3.00 3hriA1 ARG 435 HD3 0.01 0.01 -0.14 -0.04 3.22 3.06 3hriA1 ALA 436 H 0.08 0.69 0.27 -0.55 8.40 8.90 3hriA1 ALA 436 HA 0.02 0.18 1.00 -0.75 4.34 4.78 3hriA1 ALA 436 HB3 0.17 -0.02 0.05 -0.04 1.41 1.58 3hriA1 VAL 437 H 0.01 0.70 0.27 -0.55 8.24 8.66 3hriA1 VAL 437 HA 0.06 0.27 1.02 -0.75 4.13 4.73 3hriA1 VAL 437 HB 0.02 -0.10 0.14 -0.04 2.12 2.15 3hriA1 VAL 437 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 3hriA1 VAL 437 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 3hriA1 LEU 438 H 0.09 0.40 0.20 -0.55 8.37 8.51 3hriA1 LEU 438 HA 0.02 0.16 0.64 -0.75 4.35 4.41 3hriA1 LEU 438 HB2 0.16 0.04 0.09 -0.04 1.64 1.89 3hriA1 LEU 438 HB3 0.12 -0.13 0.06 -0.04 1.64 1.64 3hriA1 LEU 438 HG 0.04 0.02 -0.01 -0.04 1.64 1.64 3hriA1 LEU 438 HD13 0.26 -0.02 -0.03 -0.04 0.93 1.10 3hriA1 LEU 438 HD23 0.18 0.05 -0.04 -0.04 0.89 1.04 3hriA1 VAL 439 H 0.06 0.46 0.24 -0.55 8.24 8.45 3hriA1 VAL 439 HA 0.12 0.17 0.90 -0.75 4.13 4.56 3hriA1 VAL 439 HB 0.01 -0.09 0.19 -0.04 2.12 2.19 3hriA1 VAL 439 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3hriA1 VAL 439 HG23 0.07 0.08 -0.19 -0.04 0.95 0.87 3hriA1 ALA 440 H 0.06 0.23 0.12 -0.55 8.40 8.26 3hriA1 ALA 440 HA -0.05 0.17 0.94 -0.75 4.34 4.64 3hriA1 ALA 440 HB3 -0.30 0.01 0.03 -0.04 1.41 1.11 3hriA1 PRO 441 HA -0.01 0.13 0.38 -0.51 4.44 4.44 3hriA1 PRO 441 HB2 -0.05 0.10 0.00 -0.04 2.28 2.30 3hriA1 PRO 441 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 3hriA1 PRO 441 HG2 -0.18 -0.01 0.14 -0.04 2.03 1.95 3hriA1 PRO 441 HG3 -0.08 0.08 0.09 -0.04 2.03 2.08 3hriA1 PRO 441 HD2 -0.56 0.10 0.22 -0.04 3.68 3.40 3hriA1 PRO 441 HD3 -0.14 0.13 0.26 -0.04 3.65 3.85 3hriA1 ASP 442 H -0.14 0.13 0.00 -0.55 8.40 7.84 3hriA1 ASP 442 HA -0.03 0.09 0.36 -0.75 4.63 4.30 3hriA1 ASP 442 HB2 -0.11 -0.11 0.05 -0.04 2.71 2.50 3hriA1 ASP 442 HB3 -0.05 0.10 -0.08 -0.04 2.70 2.62 3hriA1 GLU 443 H -0.03 -0.02 -0.40 -0.55 8.60 7.60 3hriA1 GLU 443 HA -0.01 0.09 0.30 -0.75 4.29 3.92 3hriA1 GLU 443 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.04 3hriA1 GLU 443 HB3 0.03 0.05 -0.42 -0.04 1.99 1.60 3hriA1 GLU 443 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 3hriA1 GLU 443 HG3 -0.01 0.05 -0.14 -0.04 2.34 2.20 3hriA1 TRP 444 H 0.18 0.54 0.09 -0.55 7.97 8.23 3hriA1 TRP 444 HA -0.04 0.12 0.46 -0.75 4.62 4.40 3hriA1 TRP 444 HB2 -0.10 -0.00 0.06 -0.04 3.23 3.15 3hriA1 TRP 444 HB3 -0.15 -0.09 0.13 -0.04 3.23 3.08 3hriA1 TRP 444 HD1 -0.13 -0.00 -0.23 -0.04 7.22 6.82 3hriA1 TRP 444 HE1 0.18 -0.00 -0.05 -0.04 10.20 10.29 3hriA1 TRP 444 HE3 0.00 0.03 -0.05 -0.04 7.59 7.54 3hriA1 TRP 444 HZ2 0.20 -0.00 -0.02 -0.04 7.44 7.58 3hriA1 TRP 444 HZ3 0.05 0.03 -0.10 -0.04 7.13 7.08 3hriA1 TRP 444 HH2 0.08 0.03 -0.03 -0.04 7.19 7.23 3hriA1 ALA 445 H 0.14 0.75 -0.04 -0.55 8.40 8.70 3hriA1 ALA 445 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 3hriA1 ALA 445 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 3hriA1 ARG 446 H -0.04 0.28 -0.43 -0.55 8.46 7.72 3hriA1 ARG 446 HA -0.07 0.06 0.56 -0.75 4.34 4.14 3hriA1 GLY 447 H -0.26 0.55 -0.49 -0.55 8.43 7.67 3hriA1 GLY 447 HA2 -0.45 0.00 0.34 -0.51 4.01 3.39 3hriA1 GLY 447 HA3 -0.21 -0.02 0.53 -0.51 4.01 3.80 3hriA1 GLU 448 H -0.16 0.29 -0.02 -0.55 8.60 8.16 3hriA1 GLU 448 HA -0.06 0.37 0.91 -0.75 4.29 4.76 3hriA1 VAL 449 H 0.02 0.59 0.35 -0.55 8.24 8.64 3hriA1 VAL 449 HA 0.10 -0.02 0.70 -0.75 4.13 4.16 3hriA1 VAL 449 HB 0.10 0.19 0.08 -0.04 2.12 2.45 3hriA1 VAL 449 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.91 3hriA1 VAL 449 HG23 0.05 0.03 -0.26 -0.04 0.95 0.73 3hriA1 ARG 450 H 0.08 0.46 0.23 -0.55 8.46 8.68 3hriA1 ARG 450 HA 0.05 0.20 0.66 -0.75 4.34 4.50 3hriA1 ARG 450 HB2 0.06 -0.09 0.03 -0.04 1.90 1.87 3hriA1 ARG 450 HB3 0.11 -0.04 0.05 -0.04 1.80 1.87 3hriA1 ARG 450 HG2 0.07 0.01 -0.02 -0.04 1.67 1.68 3hriA1 ARG 450 HG3 0.04 0.01 -0.11 -0.04 1.67 1.57 3hriA1 VAL 451 H 0.05 0.34 0.26 -0.55 8.24 8.34 3hriA1 VAL 451 HA 0.07 0.28 1.10 -0.75 4.13 4.84 3hriA1 VAL 451 HB 0.03 0.12 0.06 -0.04 2.12 2.28 3hriA1 VAL 451 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3hriA1 VAL 451 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 3hriA1 LYS 452 H 0.11 0.67 0.30 -0.55 8.42 8.95 3hriA1 LYS 452 HA 0.03 0.19 0.88 -0.75 4.32 4.66 3hriA1 LYS 452 HB2 0.21 -0.06 0.12 -0.04 1.87 2.10 3hriA1 LYS 452 HB3 0.00 0.04 -0.07 -0.04 1.79 1.72 3hriA1 LYS 452 HG2 -0.01 0.20 -0.01 -0.04 1.46 1.61 3hriA1 LYS 452 HG3 0.08 -0.16 -0.24 -0.04 1.46 1.10 3hriA1 LYS 452 HD2 -0.07 -0.10 -0.04 -0.04 1.69 1.44 3hriA1 LYS 452 HD3 -0.28 0.01 -0.01 -0.04 1.68 1.36 3hriA1 LYS 452 HE2 -0.06 0.25 0.01 -0.04 2.99 3.15 3hriA1 LYS 452 HE3 0.05 -0.13 -0.03 -0.04 2.99 2.84 3hriA1 MET 453 H 0.01 0.20 0.00 -0.55 8.47 8.14 3hriA1 MET 453 HA 0.02 0.24 0.73 -0.75 4.52 4.75 3hriA1 MET 453 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 3hriA1 MET 453 HB3 0.00 0.05 0.02 -0.04 2.03 2.06 3hriA1 MET 453 HG2 0.01 -0.03 -0.07 -0.04 2.63 2.50 3hriA1 MET 453 HG3 0.01 -0.00 0.01 -0.04 2.56 2.54 3hriA1 MET 453 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 3hriA1 LEU 454 H 0.01 0.50 0.06 -0.55 8.37 8.39 3hriA1 LEU 454 HA -0.01 0.08 0.49 -0.75 4.35 4.16 3hriA1 LEU 454 HB2 0.00 -0.00 0.06 -0.04 1.64 1.66 3hriA1 LEU 454 HB3 -0.00 0.03 0.16 -0.04 1.64 1.78 3hriA1 LEU 454 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 3hriA1 LEU 454 HD13 0.07 -0.02 -0.31 -0.04 0.93 0.62 3hriA1 LEU 454 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 3hriA1 ARG 455 H -0.01 0.33 -0.42 -0.55 8.46 7.81 3hriA1 ARG 455 HA -0.01 0.12 0.11 -0.75 4.34 3.80 3hriA1 GLY 468 HA2 0.04 -0.08 0.06 -0.51 4.01 3.52 3hriA1 GLY 468 HA3 0.03 -0.09 0.09 -0.51 4.01 3.53 3hriA1 ILE 469 H 0.04 -0.05 0.07 -0.55 8.25 7.76 3hriA1 ILE 469 HA 0.01 0.04 0.53 -0.75 4.18 4.00 3hriA1 VAL 470 H 0.01 0.11 0.14 -0.55 8.24 7.95 3hriA1 VAL 470 HA 0.01 0.23 0.52 -0.75 4.13 4.14 3hriA1 VAL 470 HB -0.00 -0.00 0.10 -0.04 2.12 2.18 3hriA1 VAL 470 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 3hriA1 VAL 470 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 3hriA1 LEU 471 H 0.01 0.38 0.40 -0.55 8.37 8.61 3hriA1 LEU 471 HA -0.01 0.14 0.63 -0.75 4.35 4.36 3hriA1 LEU 471 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.57 3hriA1 LEU 471 HB3 0.00 -0.04 0.07 -0.04 1.64 1.63 3hriA1 LEU 471 HG 0.01 0.05 -0.59 -0.04 1.64 1.08 3hriA1 LEU 471 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3hriA1 LEU 471 HD23 -0.00 0.03 0.12 -0.04 0.89 1.00 3hriA1 PRO 472 HA -0.07 0.38 0.80 -0.51 4.44 5.04 3hriA1 PRO 472 HB2 -0.03 -0.14 -0.12 -0.04 2.28 1.95 3hriA1 PRO 472 HB3 -0.06 0.06 0.06 -0.04 2.02 2.04 3hriA1 PRO 472 HG2 -0.03 0.04 0.01 -0.04 2.03 2.02 3hriA1 PRO 472 HG3 -0.04 0.09 0.04 -0.04 2.03 2.08 3hriA1 PRO 472 HD2 -0.02 0.15 0.23 -0.04 3.68 4.00 3hriA1 PRO 472 HD3 -0.02 0.12 0.07 -0.04 3.65 3.77 3hriA1 VAL 473 H -0.01 0.05 0.01 -0.55 8.24 7.75 3hriA1 VAL 473 HA -0.01 0.05 0.29 -0.75 4.13 3.71 3hriA1 ASP 474 H -0.01 0.07 -0.11 -0.55 8.40 7.79 3hriA1 ASP 474 HA -0.02 0.08 0.10 -0.75 4.63 4.04