============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 6 1.000 54.587 63.469 -3.549 -99.200 -91.000 HIS 17 0.900 48.892 59.749 1.525 -99.200 -91.000 PHE 33 1.000 46.807 58.762 -8.955 -99.200 -91.000 HIS 42 0.900 51.623 54.482 -18.638 -99.200 -91.000 PHE 45 1.000 56.104 56.472 -8.047 -99.200 -91.000 PHE 47 1.000 57.378 59.658 -4.247 -99.200 -91.000 HIS 59 0.900 44.463 48.569 2.331 -99.200 -91.000 HIS 61 0.900 41.350 46.942 -1.005 -99.200 -91.000 HIS 64 0.900 45.262 52.241 -0.117 -99.200 -91.000 PHE 72 1.000 60.640 47.638 -4.920 -99.200 -91.000 TYR 76 0.840 62.432 51.597 -1.997 -99.200 -91.000 TYR 81 0.840 60.283 47.526 7.052 -99.200 -91.000 PHE 105 1.000 51.402 51.355 -13.735 -99.200 -91.000 PHE 106 1.000 53.197 46.636 -12.774 -99.200 -91.000 HIS 117 0.900 63.881 44.744 -2.869 -99.200 -91.000 TYR 123 0.840 47.291 44.033 12.446 -99.200 -91.000 TRP 126 1.040 56.232 49.951 19.027 -99.200 -91.000 TRP6 126 1.020 55.283 52.052 18.544 -99.200 -91.000 PHE 136 1.000 52.058 48.028 8.945 -99.200 -91.000 HIS 141 0.900 39.632 48.187 3.370 -99.200 -91.000 PHE 147 1.000 45.391 52.255 13.569 -99.200 -91.000 TYR 159 0.840 47.990 56.443 5.410 -99.200 -91.000 TYR 189 0.840 31.163 54.284 1.101 -99.200 -91.000 HIS 194 0.900 28.712 51.388 4.577 -99.200 -91.000 TYR 197 0.840 26.789 41.621 7.996 -99.200 -91.000 PHE 204 1.000 23.208 37.243 0.342 -99.200 -91.000 PHE 223 1.000 35.455 44.926 -6.412 -99.200 -91.000 TYR 233 0.840 31.753 33.852 8.165 -99.200 -91.000 TYR 236 0.840 30.729 26.562 6.824 -99.200 -91.000 HIS 238 0.900 23.425 33.363 8.759 -99.200 -91.000 HIS 240 0.900 21.017 27.845 9.389 -99.200 -91.000 TYR 248 0.840 27.512 26.701 -10.965 -99.200 -91.000 TYR 261 0.840 40.128 35.044 2.721 -99.200 -91.000 TYR 267 0.840 47.645 38.085 9.164 -99.200 -91.000 PHE 268 1.000 40.518 35.363 7.622 -99.200 -91.000 HIS 275 0.900 32.419 29.940 12.287 -99.200 -91.000 PHE 276 1.000 39.953 28.951 8.855 -99.200 -91.000 PHE 283 1.000 35.876 33.177 5.070 -99.200 -91.000 HIS 293 0.900 39.597 24.984 -16.613 -99.200 -91.000 HIS 323 0.900 31.304 36.822 -20.887 -99.200 -91.000 HIS 324 0.900 28.085 34.147 -15.758 -99.200 -91.000 HIS 327 0.900 24.266 35.374 -22.651 -99.200 -91.000 PHE 338 1.000 24.467 46.246 -9.071 -99.200 -91.000 TYR 341 0.840 30.213 54.083 -4.966 -99.200 -91.000 HIS 372 0.900 16.394 42.880 -5.488 -99.200 -91.000 PHE 377 1.000 26.644 40.798 1.844 -99.200 -91.000 TRP 389 1.040 40.055 54.833 13.476 -99.200 -91.000 TRP6 389 1.020 41.955 55.957 12.649 -99.200 -91.000 HIS 400 0.900 40.972 55.469 -0.287 -99.200 -91.000 PHE 425 1.000 50.041 64.976 -6.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ie1C1 MET 1 HA -0.01 0.16 0.40 -0.75 4.52 4.32 3ie1C1 MET 1 HB2 -0.00 -0.07 0.00 -0.04 2.15 2.04 3ie1C1 MET 1 HB3 -0.00 0.04 0.07 -0.04 2.03 2.10 3ie1C1 MET 1 HG2 0.00 -0.07 -0.35 -0.04 2.63 2.17 3ie1C1 MET 1 HG3 -0.00 -0.00 -0.21 -0.04 2.56 2.31 3ie1C1 MET 1 HE3 0.01 -0.02 -0.31 -0.04 2.10 1.74 3ie1C1 ARG 2 H -0.01 0.52 0.28 -0.55 8.46 8.70 3ie1C1 ARG 2 HA -0.01 0.15 0.82 -0.75 4.34 4.54 3ie1C1 ARG 2 HB2 -0.02 0.03 -0.28 -0.04 1.90 1.59 3ie1C1 ARG 2 HB3 -0.01 0.04 -0.19 -0.04 1.80 1.60 3ie1C1 ARG 2 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 3ie1C1 ARG 2 HG3 -0.01 -0.03 -0.16 -0.04 1.67 1.43 3ie1C1 ARG 2 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.08 3ie1C1 ARG 2 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.05 3ie1C1 ILE 3 H -0.03 0.54 0.25 -0.55 8.25 8.46 3ie1C1 ILE 3 HA -0.04 0.28 0.98 -0.75 4.18 4.65 3ie1C1 ILE 3 HB -0.04 -0.04 -0.10 -0.04 1.89 1.67 3ie1C1 ILE 3 HG12 -0.13 -0.05 -0.18 -0.04 1.49 1.09 3ie1C1 ILE 3 HG13 -0.06 -0.01 -0.36 -0.04 1.21 0.74 3ie1C1 ILE 3 HG23 -0.05 0.02 -0.03 -0.04 0.93 0.83 3ie1C1 ILE 3 HD13 -0.04 0.11 -0.54 -0.04 0.88 0.37 3ie1C1 VAL 4 H -0.04 0.69 0.22 -0.55 8.24 8.56 3ie1C1 VAL 4 HA -0.15 0.25 0.97 -0.75 4.13 4.45 3ie1C1 VAL 4 HB 0.02 -0.05 0.11 -0.04 2.12 2.17 3ie1C1 VAL 4 HG13 -0.62 0.03 -0.27 -0.04 0.97 0.07 3ie1C1 VAL 4 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.67 3ie1C1 PRO 5 HA 0.03 0.04 0.55 -0.51 4.44 4.55 3ie1C1 PRO 5 HB2 -0.18 -0.09 -0.06 -0.04 2.28 1.91 3ie1C1 PRO 5 HB3 0.06 0.02 -0.02 -0.04 2.02 2.05 3ie1C1 PRO 5 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.92 3ie1C1 PRO 5 HG3 -0.01 0.01 -0.08 -0.04 2.03 1.91 3ie1C1 PRO 5 HD2 -0.23 0.24 -0.04 -0.04 3.68 3.62 3ie1C1 PRO 5 HD3 -0.12 0.26 0.16 -0.04 3.65 3.91 3ie1C1 PHE 6 H -0.17 0.54 0.35 -0.55 8.34 8.51 3ie1C1 PHE 6 HA -0.81 0.10 0.88 -0.75 4.62 4.04 3ie1C1 PHE 6 HB2 0.04 0.09 0.07 -0.04 3.15 3.32 3ie1C1 PHE 6 HB3 0.23 0.06 0.23 -0.04 3.06 3.54 3ie1C1 PHE 6 HD2 -0.12 0.02 0.02 -0.04 7.28 7.16 3ie1C1 PHE 6 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.28 3ie1C1 PHE 6 HZ 0.09 0.04 -0.08 -0.04 7.32 7.32 3ie1C1 GLY 7 H 0.06 0.22 0.07 -0.55 8.43 8.23 3ie1C1 GLY 7 HA2 0.60 0.02 0.29 -0.51 4.01 4.42 3ie1C1 GLY 7 HA3 0.03 0.60 0.44 -0.51 4.01 4.57 3ie1C1 ALA 8 H 0.11 0.81 0.02 -0.55 8.40 8.80 3ie1C1 ALA 8 HA 0.08 -0.23 0.13 -0.75 4.34 3.56 3ie1C1 ALA 8 HB3 0.16 -0.01 -0.06 -0.04 1.41 1.46 3ie1C1 ALA 9 H 0.26 0.04 -0.92 -0.55 8.40 7.24 3ie1C1 ALA 9 HA 0.13 0.14 0.64 -0.75 4.34 4.50 3ie1C1 ALA 9 HB3 0.23 0.01 0.02 -0.04 1.41 1.62 3ie1C1 ARG 10 H 0.08 0.24 0.27 -0.55 8.46 8.49 3ie1C1 ARG 10 HA 0.04 -0.01 0.28 -0.75 4.34 3.90 3ie1C1 ARG 10 HB2 0.04 0.20 -0.06 -0.04 1.90 2.04 3ie1C1 ARG 10 HB3 0.02 -0.12 0.24 -0.04 1.80 1.90 3ie1C1 ARG 10 HG2 0.03 -0.06 0.01 -0.04 1.67 1.61 3ie1C1 ARG 10 HG3 0.05 0.26 -0.05 -0.04 1.67 1.90 3ie1C1 ARG 10 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.16 3ie1C1 ARG 10 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 3ie1C1 GLU 11 H 0.06 0.07 -0.74 -0.55 8.60 7.44 3ie1C1 GLU 11 HA -0.00 0.08 0.51 -0.75 4.29 4.13 3ie1C1 GLU 11 HB2 0.04 -0.31 0.09 -0.04 2.09 1.86 3ie1C1 GLU 11 HB3 0.02 0.13 -0.01 -0.04 1.99 2.09 3ie1C1 GLU 11 HG2 0.07 0.50 -0.34 -0.04 2.34 2.53 3ie1C1 GLU 11 HG3 0.13 -0.25 -0.41 -0.04 2.34 1.77 3ie1C1 VAL 12 H -0.03 0.18 -0.06 -0.55 8.24 7.78 3ie1C1 VAL 12 HA -0.35 0.12 0.77 -0.75 4.13 3.93 3ie1C1 VAL 12 HB -0.44 0.02 0.09 -0.04 2.12 1.75 3ie1C1 VAL 12 HG13 -0.12 -0.02 -0.72 -0.04 0.97 0.07 3ie1C1 VAL 12 HG23 -0.10 0.00 -0.05 -0.04 0.95 0.77 3ie1C1 THR 13 H -0.01 0.20 0.04 -0.55 8.28 7.96 3ie1C1 THR 13 HA -0.15 0.16 0.72 -0.75 4.39 4.37 3ie1C1 THR 13 HB 0.28 0.02 0.01 -0.04 4.32 4.59 3ie1C1 THR 13 HG23 0.01 0.04 0.22 -0.04 1.22 1.44 3ie1C1 GLY 14 H -0.30 0.52 0.04 -0.55 8.43 8.14 3ie1C1 GLY 14 HA2 -0.45 -0.07 -0.96 -0.51 4.01 2.02 3ie1C1 GLY 14 HA3 -1.54 0.04 -0.03 -0.51 4.01 1.97 3ie1C1 SER 15 H -0.26 0.16 -0.23 -0.55 8.46 7.59 3ie1C1 SER 15 HA -0.09 -0.05 0.06 -0.75 4.49 3.66 3ie1C1 SER 15 HB2 0.02 -0.04 0.00 -0.04 3.95 3.89 3ie1C1 SER 15 HB3 0.30 0.06 -0.10 -0.04 3.93 4.14 3ie1C1 ALA 16 H -0.60 0.07 -0.15 -0.55 8.40 7.17 3ie1C1 ALA 16 HA -0.11 0.46 0.33 -0.75 4.34 4.26 3ie1C1 ALA 16 HB3 0.06 0.04 -0.12 -0.04 1.41 1.35 3ie1C1 HIS 17 H -0.13 0.62 0.15 -0.55 8.41 8.51 3ie1C1 HIS 17 HA -0.04 0.28 0.99 -0.75 4.63 5.11 3ie1C1 HIS 17 HB2 -0.31 -0.03 0.11 -0.04 3.26 2.99 3ie1C1 HIS 17 HB3 -0.20 0.03 -0.16 -0.04 3.20 2.83 3ie1C1 HIS 17 HD2 -0.43 0.13 -0.08 -0.04 6.97 6.54 3ie1C1 HIS 17 HE1 -0.00 0.07 -0.16 -0.04 7.75 7.62 3ie1C1 LEU 18 H 0.06 0.55 0.19 -0.55 8.37 8.62 3ie1C1 LEU 18 HA -0.20 0.14 0.60 -0.75 4.35 4.13 3ie1C1 LEU 18 HB2 -0.32 0.01 -0.01 -0.04 1.64 1.28 3ie1C1 LEU 18 HB3 0.04 -0.02 0.13 -0.04 1.64 1.74 3ie1C1 LEU 18 HG -0.15 0.07 -0.30 -0.04 1.64 1.22 3ie1C1 LEU 18 HD13 -0.55 0.00 -0.28 -0.04 0.93 0.06 3ie1C1 LEU 18 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.55 3ie1C1 LEU 19 H -0.09 1.03 0.49 -0.55 8.37 9.25 3ie1C1 LEU 19 HA -0.04 0.12 0.80 -0.75 4.35 4.47 3ie1C1 LEU 19 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.57 3ie1C1 LEU 19 HB3 -0.04 -0.05 0.19 -0.04 1.64 1.70 3ie1C1 LEU 19 HG -0.02 -0.01 -0.36 -0.04 1.64 1.21 3ie1C1 LEU 19 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 3ie1C1 LEU 19 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 3ie1C1 LEU 20 H -0.03 0.67 0.28 -0.55 8.37 8.75 3ie1C1 LEU 20 HA -0.03 0.32 1.08 -0.75 4.35 4.97 3ie1C1 LEU 20 HB2 -0.01 0.01 0.23 -0.04 1.64 1.83 3ie1C1 LEU 20 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 3ie1C1 LEU 20 HG -0.03 0.03 -0.30 -0.04 1.64 1.29 3ie1C1 LEU 20 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3ie1C1 LEU 20 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3ie1C1 ALA 21 H -0.02 0.60 0.23 -0.55 8.40 8.66 3ie1C1 ALA 21 HA -0.01 0.05 0.42 -0.75 4.34 4.04 3ie1C1 ALA 21 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.34 3ie1C1 GLY 22 H -0.01 0.26 0.11 -0.55 8.43 8.24 3ie1C1 GLY 22 HA2 -0.01 0.06 0.31 -0.51 4.01 3.86 3ie1C1 GLY 22 HA3 -0.01 0.11 0.32 -0.51 4.01 3.92 3ie1C1 GLY 23 H -0.01 0.02 -0.40 -0.55 8.43 7.49 3ie1C1 GLY 23 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 3ie1C1 GLY 23 HA3 -0.01 0.10 0.54 -0.51 4.01 4.13 3ie1C1 ARG 24 H -0.01 0.18 -0.26 -0.55 8.46 7.82 3ie1C1 ARG 24 HA -0.01 0.21 0.84 -0.75 4.34 4.62 3ie1C1 ARG 24 HB2 -0.02 0.15 -0.11 -0.04 1.90 1.88 3ie1C1 ARG 24 HB3 -0.01 -0.06 -0.07 -0.04 1.80 1.61 3ie1C1 ARG 24 HG2 -0.01 0.02 -0.79 -0.04 1.67 0.85 3ie1C1 ARG 24 HG3 -0.01 -0.02 -0.48 -0.04 1.67 1.12 3ie1C1 ARG 24 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 3ie1C1 ARG 24 HD3 -0.00 0.24 0.05 -0.04 3.22 3.47 3ie1C1 ARG 25 H -0.03 0.18 0.15 -0.55 8.46 8.21 3ie1C1 ARG 25 HA -0.06 0.43 1.10 -0.75 4.34 5.05 3ie1C1 ARG 25 HB2 -0.07 0.00 0.29 -0.04 1.90 2.08 3ie1C1 ARG 25 HB3 -0.12 -0.02 -0.01 -0.04 1.80 1.61 3ie1C1 ARG 25 HG2 -0.05 0.05 -0.11 -0.04 1.67 1.52 3ie1C1 ARG 25 HG3 -0.03 -0.08 -0.28 -0.04 1.67 1.24 3ie1C1 ARG 25 HD2 -0.04 0.42 -0.01 -0.04 3.22 3.54 3ie1C1 ARG 25 HD3 -0.06 -0.07 -0.11 -0.04 3.22 2.94 3ie1C1 VAL 26 H -0.08 0.67 0.28 -0.55 8.24 8.56 3ie1C1 VAL 26 HA -0.09 0.37 1.10 -0.75 4.13 4.76 3ie1C1 VAL 26 HB -0.05 -0.04 0.04 -0.04 2.12 2.03 3ie1C1 VAL 26 HG13 -0.03 0.01 -0.30 -0.04 0.97 0.60 3ie1C1 VAL 26 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.60 3ie1C1 LEU 27 H -0.14 0.52 0.27 -0.55 8.37 8.47 3ie1C1 LEU 27 HA -0.20 0.17 0.71 -0.75 4.35 4.28 3ie1C1 LEU 27 HB2 -0.37 -0.02 -0.08 -0.04 1.64 1.13 3ie1C1 LEU 27 HB3 -0.22 -0.06 0.09 -0.04 1.64 1.41 3ie1C1 LEU 27 HG -0.44 -0.02 -0.17 -0.04 1.64 0.97 3ie1C1 LEU 27 HD13 -0.10 0.01 -0.28 -0.04 0.93 0.52 3ie1C1 LEU 27 HD23 -0.27 0.01 -0.33 -0.04 0.89 0.25 3ie1C1 LEU 28 H -0.04 0.80 0.29 -0.55 8.37 8.87 3ie1C1 LEU 28 HA 0.12 0.07 0.71 -0.75 4.35 4.50 3ie1C1 LEU 28 HB2 -0.04 0.07 0.27 -0.04 1.64 1.89 3ie1C1 LEU 28 HB3 0.26 -0.08 0.05 -0.04 1.64 1.83 3ie1C1 LEU 28 HG 0.15 -0.04 -0.07 -0.04 1.64 1.65 3ie1C1 LEU 28 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.72 3ie1C1 LEU 28 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 3ie1C1 ASP 29 H 0.14 0.73 0.36 -0.55 8.40 9.08 3ie1C1 ASP 29 HA 0.14 -0.05 0.45 -0.75 4.63 4.41 3ie1C1 ASP 29 HB2 0.34 0.24 -0.02 -0.04 2.71 3.23 3ie1C1 ASP 29 HB3 0.28 0.02 -0.00 -0.04 2.70 2.95 3ie1C1 CYS 30 H 0.08 0.61 0.12 -0.55 8.50 8.76 3ie1C1 CYS 30 HA 0.05 0.22 0.62 -0.75 4.58 4.71 3ie1C1 CYS 30 HB2 0.01 0.02 -0.27 -0.04 2.97 2.69 3ie1C1 CYS 30 HB3 0.06 -0.04 0.06 -0.04 2.97 3.01 3ie1C1 GLY 31 H -0.02 0.98 -0.14 -0.55 8.43 8.70 3ie1C1 GLY 31 HA2 -0.00 -0.09 -0.06 -0.51 4.01 3.34 3ie1C1 GLY 31 HA3 -0.11 0.15 -0.64 -0.51 4.01 2.90 3ie1C1 MET 32 H -0.04 0.20 0.30 -0.55 8.47 8.38 3ie1C1 MET 32 HA -0.18 0.34 0.85 -0.75 4.52 4.77 3ie1C1 MET 32 HB2 0.11 0.14 0.08 -0.04 2.15 2.44 3ie1C1 MET 32 HB3 0.19 0.01 -0.03 -0.04 2.03 2.15 3ie1C1 MET 32 HG2 0.09 0.10 0.09 -0.04 2.63 2.87 3ie1C1 MET 32 HG3 0.05 -0.13 -0.27 -0.04 2.56 2.17 3ie1C1 MET 32 HE3 0.48 0.03 -0.04 -0.04 2.10 2.53 3ie1C1 PHE 33 H -0.01 0.28 0.13 -0.55 8.34 8.19 3ie1C1 PHE 33 HA -0.02 -0.06 0.54 -0.75 4.62 4.32 3ie1C1 PHE 33 HB2 -0.07 0.03 -0.07 -0.04 3.15 2.99 3ie1C1 PHE 33 HB3 -0.04 -0.06 -0.37 -0.04 3.06 2.55 3ie1C1 PHE 33 HD2 -0.07 -0.08 -0.17 -0.04 7.28 6.92 3ie1C1 PHE 33 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 3ie1C1 PHE 33 HZ 0.19 0.05 -0.04 -0.04 7.32 7.48 3ie1C1 GLN 34 H 0.13 0.19 0.14 -0.55 8.47 8.39 3ie1C1 GLN 34 HA 0.10 0.23 0.86 -0.75 4.36 4.79 3ie1C1 GLN 34 HB2 0.05 -0.00 0.02 -0.04 2.15 2.18 3ie1C1 GLN 34 HB3 0.07 -0.00 0.13 -0.04 2.02 2.17 3ie1C1 GLN 34 HG2 0.09 0.15 -0.21 -0.04 2.40 2.40 3ie1C1 GLN 34 HG3 0.05 -0.06 -0.67 -0.04 2.39 1.68 3ie1C1 GLN 34 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.85 3ie1C1 GLN 34 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 3ie1C1 GLY 35 H 0.06 0.21 0.20 -0.55 8.43 8.36 3ie1C1 GLY 35 HA2 0.04 0.13 0.39 -0.51 4.01 4.05 3ie1C1 GLY 35 HA3 0.04 0.11 0.52 -0.51 4.01 4.17 3ie1C1 LYS 36 H 0.02 0.20 0.16 -0.55 8.42 8.24 3ie1C1 LYS 36 HA -0.00 0.12 0.47 -0.75 4.32 4.15 3ie1C1 LYS 36 HB2 -0.02 0.06 0.27 -0.04 1.87 2.14 3ie1C1 LYS 36 HB3 -0.00 0.05 0.14 -0.04 1.79 1.94 3ie1C1 LYS 36 HG2 0.00 0.06 0.08 -0.04 1.46 1.56 3ie1C1 LYS 36 HG3 0.01 -0.05 0.15 -0.04 1.46 1.53 3ie1C1 LYS 36 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3ie1C1 LYS 36 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 3ie1C1 LYS 36 HE2 0.02 -0.03 0.04 -0.04 2.99 2.99 3ie1C1 LYS 36 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 3ie1C1 GLU 37 H 0.02 0.27 -0.79 -0.55 8.60 7.55 3ie1C1 GLU 37 HA -0.11 0.17 0.50 -0.75 4.29 4.10 3ie1C1 GLU 37 HB2 0.06 0.12 -0.21 -0.04 2.09 2.02 3ie1C1 GLU 37 HB3 -0.10 -0.05 -0.09 -0.04 1.99 1.71 3ie1C1 GLU 37 HG2 -0.04 0.15 -0.47 -0.04 2.34 1.94 3ie1C1 GLU 37 HG3 -0.01 -0.11 -0.11 -0.04 2.34 2.07 3ie1C1 GLU 38 H 0.05 0.12 -0.38 -0.55 8.60 7.85 3ie1C1 GLU 38 HA 0.11 0.37 0.04 -0.75 4.29 4.05 3ie1C1 GLU 38 HB2 0.06 0.13 0.17 -0.04 2.09 2.42 3ie1C1 GLU 38 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 3ie1C1 GLU 38 HG2 0.11 0.01 0.28 -0.04 2.34 2.70 3ie1C1 GLU 38 HG3 0.08 -0.06 0.15 -0.04 2.34 2.46 3ie1C1 ALA 39 H 0.00 0.00 -0.72 -0.55 8.40 7.13 3ie1C1 ALA 39 HA 0.10 0.11 0.43 -0.75 4.34 4.23 3ie1C1 ALA 39 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.36 3ie1C1 ARG 40 H -0.10 0.73 -0.00 -0.55 8.46 8.53 3ie1C1 ARG 40 HA -0.14 0.07 0.42 -0.75 4.34 3.93 3ie1C1 ARG 40 HB2 -0.20 -0.08 -0.01 -0.04 1.90 1.57 3ie1C1 ARG 40 HB3 -0.37 0.10 0.04 -0.04 1.80 1.53 3ie1C1 ARG 40 HG2 -0.33 0.09 0.16 -0.04 1.67 1.54 3ie1C1 ARG 40 HG3 -1.06 -0.10 0.02 -0.04 1.67 0.49 3ie1C1 ARG 40 HD2 -0.29 0.01 0.01 -0.04 3.22 2.91 3ie1C1 ARG 40 HD3 -0.37 -0.03 0.01 -0.04 3.22 2.79 3ie1C1 ASN 41 H -0.05 0.23 -0.30 -0.55 8.53 7.86 3ie1C1 ASN 41 HA -0.41 0.06 0.34 -0.75 4.76 3.99 3ie1C1 ASN 41 HB2 -0.46 0.14 0.08 -0.04 2.88 2.60 3ie1C1 ASN 41 HB3 -2.11 -0.01 0.11 -0.04 2.79 0.73 3ie1C1 ASN 41 HD21 0.09 0.01 0.16 -0.04 7.03 7.25 3ie1C1 ASN 41 HD22 0.20 0.03 0.12 -0.04 7.74 8.05 3ie1C1 HIS 42 H -0.06 0.29 -0.83 -0.55 8.41 7.26 3ie1C1 HIS 42 HA -0.10 0.15 0.80 -0.75 4.63 4.72 3ie1C1 HIS 42 HB2 -0.06 0.17 0.08 -0.04 3.26 3.42 3ie1C1 HIS 42 HB3 -0.03 -0.06 0.08 -0.04 3.20 3.15 3ie1C1 HIS 42 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 3ie1C1 HIS 42 HE1 0.11 0.11 -0.35 -0.04 7.75 7.58 3ie1C1 ALA 43 H -0.12 0.88 0.06 -0.55 8.40 8.67 3ie1C1 ALA 43 HA -0.06 0.08 0.79 -0.75 4.34 4.40 3ie1C1 ALA 43 HB3 -0.09 -0.02 0.11 -0.04 1.41 1.37 3ie1C1 PRO 44 HA -0.18 0.04 0.34 -0.51 4.44 4.14 3ie1C1 PRO 44 HB2 -0.05 -0.08 0.00 -0.04 2.28 2.11 3ie1C1 PRO 44 HB3 -0.05 0.04 0.11 -0.04 2.02 2.09 3ie1C1 PRO 44 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.95 3ie1C1 PRO 44 HG3 -0.02 0.02 0.04 -0.04 2.03 2.02 3ie1C1 PRO 44 HD2 -0.05 0.05 0.20 -0.04 3.68 3.83 3ie1C1 PRO 44 HD3 -0.04 0.14 0.20 -0.04 3.65 3.90 3ie1C1 PHE 45 H -0.15 0.08 0.17 -0.55 8.34 7.89 3ie1C1 PHE 45 HA -0.20 0.18 0.46 -0.75 4.62 4.31 3ie1C1 PHE 45 HB2 -0.88 0.01 0.23 -0.04 3.15 2.47 3ie1C1 PHE 45 HB3 -1.94 -0.01 -0.06 -0.04 3.06 1.01 3ie1C1 PHE 45 HD2 -0.23 0.03 0.03 -0.04 7.28 7.07 3ie1C1 PHE 45 HE2 -0.03 0.00 -0.20 -0.04 7.38 7.10 3ie1C1 PHE 45 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 3ie1C1 GLY 46 H -0.23 0.04 0.01 -0.55 8.43 7.71 3ie1C1 GLY 46 HA2 0.12 -0.00 0.21 -0.51 4.01 3.83 3ie1C1 GLY 46 HA3 0.18 0.25 0.82 -0.51 4.01 4.74 3ie1C1 PHE 47 H -0.77 0.11 0.08 -0.55 8.34 7.20 3ie1C1 PHE 47 HA -0.11 0.15 0.57 -0.75 4.62 4.48 3ie1C1 PHE 47 HB2 -0.22 -0.00 -0.11 -0.04 3.15 2.77 3ie1C1 PHE 47 HB3 -0.44 0.14 -0.19 -0.04 3.06 2.53 3ie1C1 PHE 47 HD2 -1.44 0.04 -0.56 -0.04 7.28 5.28 3ie1C1 PHE 47 HE2 -0.57 0.06 -0.17 -0.04 7.38 6.66 3ie1C1 PHE 47 HZ -0.61 0.03 -0.14 -0.04 7.32 6.57 3ie1C1 ASP 48 H 0.09 0.19 0.04 -0.55 8.40 8.17 3ie1C1 ASP 48 HA -0.01 0.20 0.62 -0.75 4.63 4.68 3ie1C1 ASP 48 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 3ie1C1 ASP 48 HB3 0.03 0.00 0.16 -0.04 2.70 2.85 3ie1C1 PRO 49 HA -0.03 0.04 0.30 -0.51 4.44 4.24 3ie1C1 PRO 49 HB2 -0.03 0.07 -0.09 -0.04 2.28 2.19 3ie1C1 PRO 49 HB3 -0.20 -0.01 0.10 -0.04 2.02 1.87 3ie1C1 PRO 49 HG2 0.02 0.17 0.04 -0.04 2.03 2.21 3ie1C1 PRO 49 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 3ie1C1 PRO 49 HD2 -0.02 0.04 0.37 -0.04 3.68 4.02 3ie1C1 PRO 49 HD3 -0.16 0.23 0.30 -0.04 3.65 3.98 3ie1C1 LYS 50 H 0.02 0.09 -0.46 -0.55 8.42 7.51 3ie1C1 LYS 50 HA 0.05 0.15 0.36 -0.75 4.32 4.13 3ie1C1 LYS 50 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.76 3ie1C1 LYS 50 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 3ie1C1 LYS 50 HG2 0.00 0.16 -0.08 -0.04 1.46 1.51 3ie1C1 LYS 50 HG3 0.02 0.07 0.00 -0.04 1.46 1.50 3ie1C1 LYS 50 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3ie1C1 LYS 50 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 3ie1C1 LYS 50 HE2 0.02 0.09 0.05 -0.04 2.99 3.11 3ie1C1 LYS 50 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 3ie1C1 GLU 51 H 0.02 0.65 -0.34 -0.55 8.60 8.38 3ie1C1 GLU 51 HA 0.01 0.19 0.76 -0.75 4.29 4.50 3ie1C1 GLU 51 HB2 0.02 0.09 0.07 -0.04 2.09 2.22 3ie1C1 GLU 51 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 3ie1C1 GLU 51 HG2 0.02 -0.08 -0.16 -0.04 2.34 2.08 3ie1C1 GLU 51 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.25 3ie1C1 VAL 52 H -0.02 0.27 -0.38 -0.55 8.24 7.56 3ie1C1 VAL 52 HA -0.12 0.04 0.61 -0.75 4.13 3.91 3ie1C1 VAL 52 HB -0.30 0.19 0.05 -0.04 2.12 2.02 3ie1C1 VAL 52 HG13 -0.52 -0.02 -0.32 -0.04 0.97 0.07 3ie1C1 VAL 52 HG23 -0.35 -0.02 -0.20 -0.04 0.95 0.33 3ie1C1 ASP 53 H -0.05 0.55 0.36 -0.55 8.40 8.71 3ie1C1 ASP 53 HA 0.09 0.16 0.66 -0.75 4.63 4.78 3ie1C1 ASP 53 HB2 0.00 0.02 0.14 -0.04 2.71 2.83 3ie1C1 ASP 53 HB3 0.04 -0.03 0.04 -0.04 2.70 2.71 3ie1C1 ALA 54 H -0.02 0.29 0.20 -0.55 8.40 8.32 3ie1C1 ALA 54 HA 0.26 0.23 0.41 -0.75 4.34 4.49 3ie1C1 ALA 54 HB3 0.21 0.03 -0.13 -0.04 1.41 1.48 3ie1C1 VAL 55 H 0.17 0.60 0.20 -0.55 8.24 8.67 3ie1C1 VAL 55 HA -0.03 0.09 1.07 -0.75 4.13 4.51 3ie1C1 VAL 55 HB -0.19 -0.04 -0.03 -0.04 2.12 1.82 3ie1C1 VAL 55 HG13 0.11 0.01 0.02 -0.04 0.97 1.07 3ie1C1 VAL 55 HG23 0.03 0.11 -0.18 -0.04 0.95 0.86 3ie1C1 LEU 56 H 0.07 0.53 0.21 -0.55 8.37 8.63 3ie1C1 LEU 56 HA 0.22 0.26 0.94 -0.75 4.35 5.03 3ie1C1 LEU 56 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.60 3ie1C1 LEU 56 HB3 0.13 -0.05 -0.14 -0.04 1.64 1.54 3ie1C1 LEU 56 HG -0.15 0.09 -0.08 -0.04 1.64 1.46 3ie1C1 LEU 56 HD13 -0.11 0.01 -0.33 -0.04 0.93 0.45 3ie1C1 LEU 56 HD23 -0.40 -0.01 -0.21 -0.04 0.89 0.22 3ie1C1 LEU 57 H 0.25 0.65 0.15 -0.55 8.37 8.87 3ie1C1 LEU 57 HA 0.12 0.04 0.95 -0.75 4.35 4.71 3ie1C1 LEU 57 HB2 0.05 0.06 -0.03 -0.04 1.64 1.68 3ie1C1 LEU 57 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.40 3ie1C1 LEU 57 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 3ie1C1 LEU 57 HD13 0.09 0.04 -0.44 -0.04 0.93 0.58 3ie1C1 LEU 57 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 3ie1C1 THR 58 H 0.07 0.15 0.12 -0.55 8.28 8.07 3ie1C1 THR 58 HA -0.11 0.14 0.45 -0.75 4.39 4.11 3ie1C1 THR 58 HB -0.05 0.22 0.26 -0.04 4.32 4.71 3ie1C1 THR 58 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.14 3ie1C1 HIS 59 H -0.18 0.21 -0.22 -0.55 8.41 7.68 3ie1C1 HIS 59 HA -0.23 0.13 0.10 -0.75 4.63 3.87 3ie1C1 HIS 59 HB2 -0.24 -0.14 0.05 -0.04 3.26 2.88 3ie1C1 HIS 59 HB3 -0.22 0.29 0.39 -0.04 3.20 3.62 3ie1C1 HIS 59 HD2 -0.62 -0.12 -0.12 -0.04 6.97 6.06 3ie1C1 HIS 59 HE1 -1.04 0.02 -0.07 -0.04 7.75 6.61 3ie1C1 ALA 60 H -0.07 0.17 -0.01 -0.55 8.40 7.94 3ie1C1 ALA 60 HA -0.07 0.20 0.23 -0.75 4.34 3.94 3ie1C1 ALA 60 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 3ie1C1 HIS 61 H -0.06 0.07 -0.40 -0.55 8.41 7.47 3ie1C1 HIS 61 HA 0.05 -0.01 0.35 -0.75 4.63 4.27 3ie1C1 HIS 61 HB2 -0.00 0.07 -0.03 -0.04 3.26 3.26 3ie1C1 HIS 61 HB3 0.24 -0.12 -0.09 -0.04 3.20 3.18 3ie1C1 HIS 61 HD2 0.70 0.05 -0.05 -0.04 6.97 7.62 3ie1C1 HIS 61 HE1 -0.14 -0.06 0.02 -0.04 7.75 7.53 3ie1C1 LEU 62 H 0.11 0.16 0.21 -0.55 8.37 8.30 3ie1C1 LEU 62 HA 0.06 0.16 0.45 -0.75 4.35 4.27 3ie1C1 LEU 62 HB2 0.07 0.08 0.17 -0.04 1.64 1.92 3ie1C1 LEU 62 HB3 0.05 -0.04 0.11 -0.04 1.64 1.72 3ie1C1 LEU 62 HG 0.09 -0.12 0.07 -0.04 1.64 1.65 3ie1C1 LEU 62 HD13 0.09 0.06 0.01 -0.04 0.93 1.05 3ie1C1 LEU 62 HD23 0.09 0.02 0.01 -0.04 0.89 0.97 3ie1C1 ASP 63 H 0.06 0.12 -0.31 -0.55 8.40 7.72 3ie1C1 ASP 63 HA -0.05 0.12 0.75 -0.75 4.63 4.70 3ie1C1 ASP 63 HB2 -0.13 -0.06 0.28 -0.04 2.71 2.77 3ie1C1 ASP 63 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 3ie1C1 HIS 64 H 0.08 0.08 -0.55 -0.55 8.41 7.46 3ie1C1 HIS 64 HA 0.01 0.15 0.67 -0.75 4.63 4.71 3ie1C1 HIS 64 HB2 -0.23 0.20 -0.05 -0.04 3.26 3.14 3ie1C1 HIS 64 HB3 -0.14 -0.05 -0.01 -0.04 3.20 2.96 3ie1C1 HIS 64 HD2 0.23 -0.13 -0.23 -0.04 6.97 6.79 3ie1C1 HIS 64 HE1 0.18 0.04 -0.13 -0.04 7.75 7.78 3ie1C1 VAL 65 H 0.06 -0.14 0.07 -0.55 8.24 7.67 3ie1C1 VAL 65 HA 0.03 0.17 0.71 -0.75 4.13 4.29 3ie1C1 VAL 65 HB 0.02 -0.07 -0.11 -0.04 2.12 1.92 3ie1C1 VAL 65 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 3ie1C1 VAL 65 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.62 3ie1C1 GLY 66 H 0.05 0.29 0.33 -0.55 8.43 8.55 3ie1C1 GLY 66 HA2 0.10 0.01 0.42 -0.51 4.01 4.02 3ie1C1 GLY 66 HA3 0.11 -0.10 0.49 -0.51 4.01 4.00 3ie1C1 ARG 67 H 0.08 0.03 -0.38 -0.55 8.46 7.63 3ie1C1 ARG 67 HA 0.32 0.05 0.44 -0.75 4.34 4.40 3ie1C1 ARG 67 HB2 0.20 0.13 -0.31 -0.04 1.90 1.88 3ie1C1 ARG 67 HB3 0.23 -0.04 0.01 -0.04 1.80 1.96 3ie1C1 ARG 67 HG2 -0.16 -0.05 -0.04 -0.04 1.67 1.38 3ie1C1 ARG 67 HG3 -0.06 -0.10 -0.42 -0.04 1.67 1.05 3ie1C1 ARG 67 HD2 -0.30 0.02 -0.04 -0.04 3.22 2.86 3ie1C1 ARG 67 HD3 -0.26 -0.10 0.01 -0.04 3.22 2.83 3ie1C1 LEU 68 H 0.06 0.68 -0.31 -0.55 8.37 8.26 3ie1C1 LEU 68 HA 0.14 -0.05 0.30 -0.75 4.35 3.98 3ie1C1 LEU 68 HB2 0.04 -0.01 0.14 -0.04 1.64 1.77 3ie1C1 LEU 68 HB3 -0.05 0.06 0.08 -0.04 1.64 1.69 3ie1C1 LEU 68 HG -0.08 -0.03 -0.26 -0.04 1.64 1.22 3ie1C1 LEU 68 HD13 0.33 -0.02 -0.04 -0.04 0.93 1.17 3ie1C1 LEU 68 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 3ie1C1 PRO 69 HA -0.03 0.06 0.53 -0.51 4.44 4.49 3ie1C1 PRO 69 HB2 -0.55 -0.08 -0.17 -0.04 2.28 1.44 3ie1C1 PRO 69 HB3 -0.42 0.08 -0.06 -0.04 2.02 1.58 3ie1C1 PRO 69 HG2 -1.07 0.03 -0.05 -0.04 2.03 0.90 3ie1C1 PRO 69 HG3 -1.30 -0.01 -0.04 -0.04 2.03 0.64 3ie1C1 PRO 69 HD2 -0.17 0.36 -0.16 -0.04 3.68 3.67 3ie1C1 PRO 69 HD3 -0.26 0.04 0.01 -0.04 3.65 3.40 3ie1C1 LYS 70 H 0.18 0.66 -0.24 -0.55 8.42 8.47 3ie1C1 LYS 70 HA 0.26 0.09 0.54 -0.75 4.32 4.46 3ie1C1 LYS 70 HB2 0.39 -0.05 0.11 -0.04 1.87 2.28 3ie1C1 LYS 70 HB3 0.36 0.08 0.15 -0.04 1.79 2.33 3ie1C1 LYS 70 HG2 0.06 -0.09 -0.10 -0.04 1.46 1.28 3ie1C1 LYS 70 HG3 0.14 0.08 0.08 -0.04 1.46 1.72 3ie1C1 LYS 70 HD2 -0.39 0.03 0.07 -0.04 1.69 1.36 3ie1C1 LYS 70 HD3 -0.78 -0.07 -0.02 -0.04 1.68 0.77 3ie1C1 LYS 70 HE2 -0.21 0.00 -0.02 -0.04 2.99 2.72 3ie1C1 LYS 70 HE3 -0.48 0.19 -0.19 -0.04 2.99 2.47 3ie1C1 LEU 71 H 0.35 0.45 -0.05 -0.55 8.37 8.58 3ie1C1 LEU 71 HA 0.14 -0.00 0.38 -0.75 4.35 4.11 3ie1C1 LEU 71 HB2 -0.10 0.00 0.06 -0.04 1.64 1.57 3ie1C1 LEU 71 HB3 0.12 0.21 0.12 -0.04 1.64 2.05 3ie1C1 LEU 71 HG -0.22 -0.05 -0.09 -0.04 1.64 1.24 3ie1C1 LEU 71 HD13 -0.56 -0.01 -0.02 -0.04 0.93 0.30 3ie1C1 LEU 71 HD23 -0.50 0.01 -0.10 -0.04 0.89 0.26 3ie1C1 PHE 72 H 0.44 0.35 -0.17 -0.55 8.34 8.41 3ie1C1 PHE 72 HA 0.04 0.27 0.48 -0.75 4.62 4.67 3ie1C1 PHE 72 HB2 -0.01 0.03 0.15 -0.04 3.15 3.28 3ie1C1 PHE 72 HB3 -0.03 -0.06 0.00 -0.04 3.06 2.93 3ie1C1 PHE 72 HD2 -0.12 0.13 -0.02 -0.04 7.28 7.23 3ie1C1 PHE 72 HE2 -0.70 -0.01 -0.15 -0.04 7.38 6.49 3ie1C1 PHE 72 HZ -0.03 0.11 -0.13 -0.04 7.32 7.22 3ie1C1 ARG 73 H 0.22 0.26 -0.51 -0.55 8.46 7.87 3ie1C1 ARG 73 HA 0.12 -0.01 0.52 -0.75 4.34 4.22 3ie1C1 ARG 73 HB2 0.17 0.05 0.24 -0.04 1.90 2.32 3ie1C1 ARG 73 HB3 0.18 0.16 0.28 -0.04 1.80 2.37 3ie1C1 ARG 73 HG2 0.11 0.02 -0.04 -0.04 1.67 1.72 3ie1C1 ARG 73 HG3 0.11 -0.10 0.11 -0.04 1.67 1.75 3ie1C1 ARG 73 HD2 0.18 -0.21 0.12 -0.04 3.22 3.28 3ie1C1 ARG 73 HD3 0.17 0.22 0.12 -0.04 3.22 3.69 3ie1C1 GLU 74 H 0.16 0.52 -0.11 -0.55 8.60 8.62 3ie1C1 GLU 74 HA 0.08 0.07 0.57 -0.75 4.29 4.26 3ie1C1 GLU 74 HB2 0.21 0.19 0.14 -0.04 2.09 2.59 3ie1C1 GLU 74 HB3 0.11 -0.09 0.10 -0.04 1.99 2.06 3ie1C1 GLU 74 HG2 0.07 -0.09 0.13 -0.04 2.34 2.41 3ie1C1 GLU 74 HG3 0.07 0.02 0.09 -0.04 2.34 2.49 3ie1C1 GLY 75 H 0.05 0.28 -0.72 -0.55 8.43 7.49 3ie1C1 GLY 75 HA2 0.01 0.00 0.19 -0.51 4.01 3.70 3ie1C1 GLY 75 HA3 0.01 0.11 0.88 -0.51 4.01 4.50 3ie1C1 TYR 76 H 0.00 0.47 -0.04 -0.55 8.29 8.17 3ie1C1 TYR 76 HA -0.21 0.06 0.36 -0.75 4.56 4.02 3ie1C1 TYR 76 HB2 -0.25 0.07 -0.04 -0.04 3.06 2.79 3ie1C1 TYR 76 HB3 -0.53 -0.08 -0.23 -0.04 2.98 2.09 3ie1C1 TYR 76 HD2 -0.76 0.07 -0.10 -0.04 7.15 6.32 3ie1C1 TYR 76 HE2 -0.14 0.17 -0.30 -0.04 6.85 6.54 3ie1C1 ARG 77 H -0.45 0.18 0.12 -0.55 8.46 7.75 3ie1C1 ARG 77 HA -0.67 0.19 0.86 -0.75 4.34 3.97 3ie1C1 ARG 77 HB2 -0.15 -0.00 0.15 -0.04 1.90 1.86 3ie1C1 ARG 77 HB3 -0.06 -0.04 0.19 -0.04 1.80 1.85 3ie1C1 ARG 77 HG2 -0.12 0.13 -0.33 -0.04 1.67 1.31 3ie1C1 ARG 77 HG3 -0.03 -0.08 -0.03 -0.04 1.67 1.48 3ie1C1 ARG 77 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 3ie1C1 ARG 77 HD3 -0.21 0.28 0.01 -0.04 3.22 3.27 3ie1C1 GLY 78 H -2.13 0.12 -0.22 -0.55 8.43 5.65 3ie1C1 GLY 78 HA2 -0.18 0.19 0.91 -0.51 4.01 4.42 3ie1C1 GLY 78 HA3 -0.45 0.09 0.26 -0.51 4.01 3.39 3ie1C1 PRO 79 HA 0.04 0.24 0.54 -0.51 4.44 4.75 3ie1C1 PRO 79 HB2 -0.39 -0.03 -0.01 -0.04 2.28 1.80 3ie1C1 PRO 79 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 3ie1C1 PRO 79 HG2 0.27 -0.09 0.18 -0.04 2.03 2.34 3ie1C1 PRO 79 HG3 0.21 0.02 0.11 -0.04 2.03 2.33 3ie1C1 PRO 79 HD2 0.10 0.23 0.27 -0.04 3.68 4.23 3ie1C1 PRO 79 HD3 0.04 0.11 0.22 -0.04 3.65 3.98 3ie1C1 VAL 80 H -0.14 0.45 0.21 -0.55 8.24 8.21 3ie1C1 VAL 80 HA 0.16 0.18 0.80 -0.75 4.13 4.52 3ie1C1 VAL 80 HB 0.08 -0.03 -0.03 -0.04 2.12 2.11 3ie1C1 VAL 80 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.80 3ie1C1 VAL 80 HG23 0.40 0.04 -0.28 -0.04 0.95 1.07 3ie1C1 TYR 81 H 0.31 0.68 0.36 -0.55 8.29 9.09 3ie1C1 TYR 81 HA 0.08 0.45 1.11 -0.75 4.56 5.44 3ie1C1 TYR 81 HB2 -0.00 -0.10 0.08 -0.04 3.06 3.00 3ie1C1 TYR 81 HB3 0.04 -0.00 -0.11 -0.04 2.98 2.87 3ie1C1 TYR 81 HD2 0.02 0.10 -0.17 -0.04 7.15 7.06 3ie1C1 TYR 81 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 3ie1C1 ALA 82 H 0.14 0.66 0.33 -0.55 8.40 8.99 3ie1C1 ALA 82 HA 0.09 0.16 0.70 -0.75 4.34 4.54 3ie1C1 ALA 82 HB3 -0.04 -0.04 -0.08 -0.04 1.41 1.21 3ie1C1 THR 83 H -0.40 0.14 0.17 -0.55 8.28 7.63 3ie1C1 THR 83 HA -0.12 0.32 0.65 -0.75 4.39 4.49 3ie1C1 THR 83 HB -0.18 -0.09 0.19 -0.04 4.32 4.19 3ie1C1 THR 83 HG23 -0.76 0.05 0.12 -0.04 1.22 0.60 3ie1C1 ARG 84 H 0.01 0.17 0.13 -0.55 8.46 8.21 3ie1C1 ARG 84 HA -0.05 0.16 0.29 -0.75 4.34 3.98 3ie1C1 ARG 84 HB2 0.07 0.04 0.12 -0.04 1.90 2.09 3ie1C1 ARG 84 HB3 0.19 -0.09 0.11 -0.04 1.80 1.96 3ie1C1 ARG 84 HG2 0.05 0.05 -0.03 -0.04 1.67 1.70 3ie1C1 ARG 84 HG3 0.01 0.00 -0.21 -0.04 1.67 1.43 3ie1C1 ARG 84 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.10 3ie1C1 ARG 84 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3ie1C1 ALA 85 H -0.73 0.08 -0.12 -0.55 8.40 7.09 3ie1C1 ALA 85 HA -0.42 0.08 0.27 -0.75 4.34 3.53 3ie1C1 ALA 85 HB3 -1.39 0.01 -0.07 -0.04 1.41 -0.08 3ie1C1 THR 86 H -0.40 0.04 -0.30 -0.55 8.28 7.08 3ie1C1 THR 86 HA -0.19 -0.11 0.32 -0.75 4.39 3.65 3ie1C1 THR 86 HB -0.21 0.21 0.05 -0.04 4.32 4.34 3ie1C1 THR 86 HG23 -0.12 -0.01 -0.37 -0.04 1.22 0.68 3ie1C1 VAL 87 H -0.14 0.65 -0.16 -0.55 8.24 8.04 3ie1C1 VAL 87 HA -0.07 -0.05 0.16 -0.75 4.13 3.42 3ie1C1 VAL 87 HB -0.07 0.08 0.00 -0.04 2.12 2.09 3ie1C1 VAL 87 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.81 3ie1C1 VAL 87 HG23 -0.06 0.09 -0.25 -0.04 0.95 0.69 3ie1C1 LEU 88 H -0.12 0.46 -0.63 -0.55 8.37 7.53 3ie1C1 LEU 88 HA -0.04 0.11 0.68 -0.75 4.35 4.35 3ie1C1 LEU 88 HB2 -0.10 0.08 0.18 -0.04 1.64 1.76 3ie1C1 LEU 88 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3ie1C1 LEU 88 HG -0.06 0.09 -0.17 -0.04 1.64 1.46 3ie1C1 LEU 88 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.71 3ie1C1 LEU 88 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 3ie1C1 LEU 89 H -0.10 0.59 0.23 -0.55 8.37 8.55 3ie1C1 LEU 89 HA -0.01 -0.00 0.41 -0.75 4.35 4.00 3ie1C1 LEU 89 HB2 -0.10 0.12 0.17 -0.04 1.64 1.79 3ie1C1 LEU 89 HB3 -0.03 -0.14 -0.00 -0.04 1.64 1.43 3ie1C1 LEU 89 HG -0.07 0.10 0.06 -0.04 1.64 1.70 3ie1C1 LEU 89 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3ie1C1 LEU 89 HD23 0.07 -0.02 0.04 -0.04 0.89 0.95 3ie1C1 MET 90 H -0.06 0.88 -0.33 -0.55 8.47 8.41 3ie1C1 MET 90 HA -0.02 -0.09 0.32 -0.75 4.52 3.97 3ie1C1 MET 90 HB2 -0.06 -0.09 -0.16 -0.04 2.15 1.80 3ie1C1 MET 90 HB3 -0.06 0.19 -0.18 -0.04 2.03 1.94 3ie1C1 MET 90 HG2 -0.05 0.05 -0.22 -0.04 2.63 2.37 3ie1C1 MET 90 HG3 -0.04 -0.10 -0.06 -0.04 2.56 2.32 3ie1C1 MET 90 HE3 -0.04 -0.04 -0.23 -0.04 2.10 1.74 3ie1C1 GLU 91 H -0.03 0.78 -0.38 -0.55 8.60 8.43 3ie1C1 GLU 91 HA -0.03 0.08 0.56 -0.75 4.29 4.15 3ie1C1 GLU 91 HB2 -0.03 0.14 0.16 -0.04 2.09 2.33 3ie1C1 GLU 91 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 3ie1C1 GLU 91 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 3ie1C1 GLU 91 HG3 -0.02 -0.00 0.11 -0.04 2.34 2.39 3ie1C1 ILE 92 H -0.00 0.43 -0.24 -0.55 8.25 7.89 3ie1C1 ILE 92 HA 0.01 0.11 0.69 -0.75 4.18 4.24 3ie1C1 ILE 92 HB 0.02 -0.01 0.25 -0.04 1.89 2.11 3ie1C1 ILE 92 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 3ie1C1 ILE 92 HG13 0.01 0.14 0.03 -0.04 1.21 1.36 3ie1C1 ILE 92 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 3ie1C1 ILE 92 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 3ie1C1 VAL 93 H 0.02 0.53 0.16 -0.55 8.24 8.41 3ie1C1 VAL 93 HA 0.05 -0.07 0.28 -0.75 4.13 3.63 3ie1C1 VAL 93 HB 0.02 0.12 0.05 -0.04 2.12 2.27 3ie1C1 VAL 93 HG13 0.06 0.01 -0.09 -0.04 0.97 0.90 3ie1C1 VAL 93 HG23 0.06 0.01 -0.00 -0.04 0.95 0.97 3ie1C1 LEU 94 H 0.01 0.30 -0.64 -0.55 8.37 7.49 3ie1C1 LEU 94 HA 0.06 0.07 0.59 -0.75 4.35 4.31 3ie1C1 LEU 94 HB2 -0.03 0.23 0.07 -0.04 1.64 1.88 3ie1C1 LEU 94 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.47 3ie1C1 LEU 94 HG -0.10 -0.01 -0.03 -0.04 1.64 1.46 3ie1C1 LEU 94 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 3ie1C1 LEU 94 HD23 -0.14 0.02 -0.06 -0.04 0.89 0.68 3ie1C1 GLU 95 H 0.02 0.38 -0.11 -0.55 8.60 8.35 3ie1C1 GLU 95 HA 0.04 0.05 0.45 -0.75 4.29 4.08 3ie1C1 GLU 95 HB2 0.02 -0.01 0.23 -0.04 2.09 2.29 3ie1C1 GLU 95 HB3 0.02 -0.07 0.06 -0.04 1.99 1.95 3ie1C1 GLU 95 HG2 0.01 0.60 0.31 -0.04 2.34 3.22 3ie1C1 GLU 95 HG3 0.01 -0.07 0.13 -0.04 2.34 2.37 3ie1C1 ASP 96 H 0.03 0.51 -0.15 -0.55 8.40 8.24 3ie1C1 ASP 96 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 3ie1C1 ASP 96 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 3ie1C1 ASP 96 HB3 0.04 0.15 -0.06 -0.04 2.70 2.80 3ie1C1 ALA 97 H 0.07 0.45 -1.02 -0.55 8.40 7.35 3ie1C1 ALA 97 HA 0.03 0.09 0.59 -0.75 4.34 4.30 3ie1C1 ALA 97 HB3 0.19 0.06 0.08 -0.04 1.41 1.69 3ie1C1 LEU 98 H 0.04 0.52 0.00 -0.55 8.37 8.39 3ie1C1 LEU 98 HA -0.16 0.11 0.46 -0.75 4.35 4.01 3ie1C1 LEU 98 HB2 0.02 0.15 0.17 -0.04 1.64 1.94 3ie1C1 LEU 98 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.60 3ie1C1 LEU 98 HG 0.17 0.10 0.05 -0.04 1.64 1.91 3ie1C1 LEU 98 HD13 0.05 -0.03 0.09 -0.04 0.93 1.01 3ie1C1 LEU 98 HD23 0.05 0.03 -0.21 -0.04 0.89 0.72 3ie1C1 LYS 99 H -0.01 0.02 -0.60 -0.55 8.42 7.27 3ie1C1 LYS 99 HA -0.03 0.25 0.96 -0.75 4.32 4.74 3ie1C1 LYS 99 HB2 0.00 -0.08 0.09 -0.04 1.87 1.84 3ie1C1 LYS 99 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 3ie1C1 LYS 99 HG2 -0.01 0.08 -0.11 -0.04 1.46 1.39 3ie1C1 LYS 99 HG3 0.00 0.04 -0.18 -0.04 1.46 1.28 3ie1C1 LYS 99 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 3ie1C1 LYS 99 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3ie1C1 LYS 99 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 3ie1C1 LYS 99 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3ie1C1 VAL 100 H 0.00 0.33 0.05 -0.55 8.24 8.07 3ie1C1 VAL 100 HA -0.00 0.06 0.51 -0.75 4.13 3.95 3ie1C1 VAL 100 HB 0.02 0.16 0.31 -0.04 2.12 2.57 3ie1C1 VAL 100 HG13 0.02 -0.04 0.09 -0.04 0.97 1.00 3ie1C1 VAL 100 HG23 0.01 -0.04 0.10 -0.04 0.95 0.98 3ie1C1 MET 101 H -0.03 0.74 -0.19 -0.55 8.47 8.43 3ie1C1 MET 101 HA -0.01 -0.04 0.71 -0.75 4.52 4.43 3ie1C1 MET 101 HB2 -0.08 0.02 -0.14 -0.04 2.15 1.91 3ie1C1 MET 101 HB3 -0.14 0.16 -0.19 -0.04 2.03 1.82 3ie1C1 MET 101 HG2 -0.11 -0.01 -0.87 -0.04 2.63 1.60 3ie1C1 MET 101 HG3 -0.04 -0.16 -0.14 -0.04 2.56 2.18 3ie1C1 MET 101 HE3 -0.13 -0.02 -0.00 -0.04 2.10 1.91 3ie1C1 ASP 102 H 0.02 0.04 0.05 -0.55 8.40 7.96 3ie1C1 ASP 102 HA -0.00 0.12 0.51 -0.75 4.63 4.51 3ie1C1 ASP 102 HB2 0.02 0.05 0.06 -0.04 2.71 2.80 3ie1C1 ASP 102 HB3 0.02 -0.01 0.10 -0.04 2.70 2.76 3ie1C1 GLU 103 H 0.07 0.02 0.06 -0.55 8.60 8.21 3ie1C1 GLU 103 HA 0.05 0.22 0.68 -0.75 4.29 4.49 3ie1C1 GLU 103 HB2 0.20 -0.10 0.14 -0.04 2.09 2.29 3ie1C1 GLU 103 HB3 0.40 0.08 -0.05 -0.04 1.99 2.38 3ie1C1 GLU 103 HG2 0.02 -0.07 -0.06 -0.04 2.34 2.19 3ie1C1 GLU 103 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 3ie1C1 PRO 104 HA -0.41 0.02 0.58 -0.51 4.44 4.12 3ie1C1 PRO 104 HB2 -0.29 0.05 -0.01 -0.04 2.28 1.99 3ie1C1 PRO 104 HB3 -0.26 0.11 0.00 -0.04 2.02 1.84 3ie1C1 PRO 104 HG2 -0.04 -0.03 0.16 -0.04 2.03 2.07 3ie1C1 PRO 104 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 3ie1C1 PRO 104 HD2 0.01 -0.01 0.28 -0.04 3.68 3.92 3ie1C1 PRO 104 HD3 -0.04 0.56 0.17 -0.04 3.65 4.29 3ie1C1 PHE 105 H -0.88 0.16 0.14 -0.55 8.34 7.21 3ie1C1 PHE 105 HA -0.01 0.18 0.72 -0.75 4.62 4.75 3ie1C1 PHE 105 HB2 -0.23 0.08 0.16 -0.04 3.15 3.13 3ie1C1 PHE 105 HB3 -1.00 -0.02 -0.07 -0.04 3.06 1.93 3ie1C1 PHE 105 HD2 -0.07 0.04 -0.07 -0.04 7.28 7.14 3ie1C1 PHE 105 HE2 0.11 -0.04 -0.02 -0.04 7.38 7.39 3ie1C1 PHE 105 HZ 0.16 -0.13 -0.09 -0.04 7.32 7.22 3ie1C1 PHE 106 H -0.56 0.19 -0.22 -0.55 8.34 7.19 3ie1C1 PHE 106 HA 0.01 0.09 0.50 -0.75 4.62 4.47 3ie1C1 PHE 106 HB2 -0.00 -0.01 -0.09 -0.04 3.15 3.01 3ie1C1 PHE 106 HB3 0.03 0.09 -0.28 -0.04 3.06 2.86 3ie1C1 PHE 106 HD2 -0.47 0.18 -0.27 -0.04 7.28 6.67 3ie1C1 PHE 106 HE2 -0.25 -0.03 -0.10 -0.04 7.38 6.95 3ie1C1 PHE 106 HZ -0.13 -0.04 -0.09 -0.04 7.32 7.01 3ie1C1 GLY 107 H 0.14 0.10 0.07 -0.55 8.43 8.19 3ie1C1 GLY 107 HA2 -0.05 0.23 0.54 -0.51 4.01 4.23 3ie1C1 GLY 107 HA3 0.04 0.00 0.39 -0.51 4.01 3.93 3ie1C1 PRO 108 HA 0.10 0.18 0.60 -0.51 4.44 4.81 3ie1C1 PRO 108 HB2 0.03 0.04 0.05 -0.04 2.28 2.35 3ie1C1 PRO 108 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 3ie1C1 PRO 108 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 3ie1C1 PRO 108 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3ie1C1 PRO 108 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 3ie1C1 PRO 108 HD3 -0.01 0.24 0.20 -0.04 3.65 4.05 3ie1C1 GLU 109 H 0.05 0.18 -0.03 -0.55 8.60 8.26 3ie1C1 GLU 109 HA 0.03 0.12 0.51 -0.75 4.29 4.19 3ie1C1 GLU 109 HB2 0.03 0.07 0.10 -0.04 2.09 2.25 3ie1C1 GLU 109 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 3ie1C1 GLU 109 HG2 0.06 0.07 -0.24 -0.04 2.34 2.19 3ie1C1 GLU 109 HG3 0.04 0.07 -0.01 -0.04 2.34 2.40 3ie1C1 ASP 110 H 0.10 0.15 -0.56 -0.55 8.40 7.54 3ie1C1 ASP 110 HA 0.05 0.17 0.53 -0.75 4.63 4.63 3ie1C1 ASP 110 HB2 0.19 0.11 -0.07 -0.04 2.71 2.90 3ie1C1 ASP 110 HB3 0.06 0.20 0.10 -0.04 2.70 3.01 3ie1C1 VAL 111 H 0.03 0.23 -0.57 -0.55 8.24 7.38 3ie1C1 VAL 111 HA -0.19 0.14 0.67 -0.75 4.13 3.99 3ie1C1 VAL 111 HB 0.02 0.16 0.06 -0.04 2.12 2.32 3ie1C1 VAL 111 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 3ie1C1 VAL 111 HG23 0.07 0.04 -0.08 -0.04 0.95 0.93 3ie1C1 GLU 112 H -0.02 0.13 -0.20 -0.55 8.60 7.97 3ie1C1 GLU 112 HA -0.04 0.09 0.40 -0.75 4.29 3.99 3ie1C1 GLU 112 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 3ie1C1 GLU 112 HB3 0.00 0.07 0.16 -0.04 1.99 2.18 3ie1C1 GLU 112 HG2 0.00 0.05 -0.35 -0.04 2.34 2.00 3ie1C1 GLU 112 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 3ie1C1 GLU 113 H -0.03 0.30 -0.21 -0.55 8.60 8.11 3ie1C1 GLU 113 HA 0.08 0.08 0.28 -0.75 4.29 3.97 3ie1C1 GLU 113 HB2 0.05 0.08 0.11 -0.04 2.09 2.29 3ie1C1 GLU 113 HB3 -0.08 -0.05 0.05 -0.04 1.99 1.87 3ie1C1 GLU 113 HG2 0.32 0.09 -0.04 -0.04 2.34 2.67 3ie1C1 GLU 113 HG3 0.28 0.03 -0.15 -0.04 2.34 2.46 3ie1C1 ALA 114 H -0.50 0.28 -0.26 -0.55 8.40 7.38 3ie1C1 ALA 114 HA -1.99 0.08 0.23 -0.75 4.34 1.91 3ie1C1 ALA 114 HB3 -0.58 0.00 -0.04 -0.04 1.41 0.74 3ie1C1 LEU 115 H -0.20 0.44 -0.50 -0.55 8.37 7.56 3ie1C1 LEU 115 HA -0.10 -0.01 0.46 -0.75 4.35 3.95 3ie1C1 LEU 115 HB2 -0.08 0.15 0.14 -0.04 1.64 1.82 3ie1C1 LEU 115 HB3 -0.06 -0.06 0.08 -0.04 1.64 1.55 3ie1C1 LEU 115 HG -0.10 0.06 0.03 -0.04 1.64 1.59 3ie1C1 LEU 115 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 3ie1C1 LEU 115 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.66 3ie1C1 GLY 116 H -0.05 0.58 -0.40 -0.55 8.43 8.01 3ie1C1 GLY 116 HA2 -0.05 0.03 0.62 -0.51 4.01 4.10 3ie1C1 GLY 116 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 3ie1C1 HIS 117 H 0.06 0.32 -0.37 -0.55 8.41 7.87 3ie1C1 HIS 117 HA -0.01 0.16 0.81 -0.75 4.63 4.84 3ie1C1 HIS 117 HB2 0.19 0.02 -0.02 -0.04 3.26 3.41 3ie1C1 HIS 117 HB3 0.14 0.01 0.09 -0.04 3.20 3.40 3ie1C1 HIS 117 HD2 -0.06 -0.07 -0.41 -0.04 6.97 6.40 3ie1C1 HIS 117 HE1 0.10 -0.09 -0.12 -0.04 7.75 7.59 3ie1C1 LEU 118 H -0.02 0.17 -0.19 -0.55 8.37 7.78 3ie1C1 LEU 118 HA -0.02 0.14 0.62 -0.75 4.35 4.34 3ie1C1 LEU 118 HB2 -0.04 0.11 0.14 -0.04 1.64 1.81 3ie1C1 LEU 118 HB3 -0.04 -0.08 -0.07 -0.04 1.64 1.42 3ie1C1 LEU 118 HG -0.05 0.14 0.03 -0.04 1.64 1.72 3ie1C1 LEU 118 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 3ie1C1 LEU 118 HD23 -0.00 -0.03 -0.12 -0.04 0.89 0.70 3ie1C1 ARG 119 H -0.14 0.84 0.48 -0.55 8.46 9.09 3ie1C1 ARG 119 HA -0.08 0.20 0.97 -0.75 4.34 4.68 3ie1C1 ARG 119 HB2 -0.63 -0.09 0.04 -0.04 1.90 1.18 3ie1C1 ARG 119 HB3 -0.14 0.03 -0.00 -0.04 1.80 1.65 3ie1C1 ARG 119 HG2 -0.13 0.07 -0.13 -0.04 1.67 1.44 3ie1C1 ARG 119 HG3 -0.25 0.07 -0.09 -0.04 1.67 1.35 3ie1C1 ARG 119 HD2 -0.27 -0.05 -0.03 -0.04 3.22 2.83 3ie1C1 ARG 119 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 3ie1C1 PRO 120 HA 0.03 0.28 0.58 -0.51 4.44 4.82 3ie1C1 PRO 120 HB2 0.03 -0.07 -0.04 -0.04 2.28 2.16 3ie1C1 PRO 120 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 3ie1C1 PRO 120 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 3ie1C1 PRO 120 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3ie1C1 PRO 120 HD2 -0.01 0.11 0.23 -0.04 3.68 3.96 3ie1C1 PRO 120 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 3ie1C1 LEU 121 H 0.09 0.48 0.17 -0.55 8.37 8.56 3ie1C1 LEU 121 HA 0.09 0.11 0.55 -0.75 4.35 4.34 3ie1C1 LEU 121 HB2 0.28 0.10 -0.23 -0.04 1.64 1.75 3ie1C1 LEU 121 HB3 0.47 -0.08 -0.19 -0.04 1.64 1.79 3ie1C1 LEU 121 HG -0.03 -0.02 -0.27 -0.04 1.64 1.28 3ie1C1 LEU 121 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.68 3ie1C1 LEU 121 HD23 -0.62 -0.00 -0.22 -0.04 0.89 0.01 3ie1C1 GLU 122 H 0.01 0.20 0.06 -0.55 8.60 8.33 3ie1C1 GLU 122 HA -0.17 0.15 1.04 -0.75 4.29 4.56 3ie1C1 GLU 122 HB2 -0.02 0.09 -0.01 -0.04 2.09 2.12 3ie1C1 GLU 122 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.00 3ie1C1 GLU 122 HG2 0.01 -0.05 -0.28 -0.04 2.34 1.98 3ie1C1 GLU 122 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.33 3ie1C1 TYR 123 H -0.33 0.08 0.10 -0.55 8.29 7.58 3ie1C1 TYR 123 HA -0.05 0.04 0.24 -0.75 4.56 4.03 3ie1C1 TYR 123 HB2 -0.07 0.01 0.08 -0.04 3.06 3.04 3ie1C1 TYR 123 HB3 -0.09 0.07 -0.05 -0.04 2.98 2.87 3ie1C1 TYR 123 HD2 -0.10 -0.00 -0.23 -0.04 7.15 6.77 3ie1C1 TYR 123 HE2 -0.05 0.13 0.01 -0.04 6.85 6.90 3ie1C1 GLY 124 H -0.14 0.35 0.22 -0.55 8.43 8.31 3ie1C1 GLY 124 HA2 -0.26 0.03 0.37 -0.51 4.01 3.65 3ie1C1 GLY 124 HA3 -0.06 0.07 0.48 -0.51 4.01 4.00 3ie1C1 GLU 125 H -0.13 0.39 -0.28 -0.55 8.60 8.04 3ie1C1 GLU 125 HA -0.00 0.07 0.56 -0.75 4.29 4.16 3ie1C1 GLU 125 HB2 -0.07 -0.03 -0.06 -0.04 2.09 1.89 3ie1C1 GLU 125 HB3 0.00 0.02 0.09 -0.04 1.99 2.07 3ie1C1 GLU 125 HG2 -0.01 0.06 -0.08 -0.04 2.34 2.26 3ie1C1 GLU 125 HG3 -0.04 0.27 0.02 -0.04 2.34 2.55 3ie1C1 TRP 126 H 0.20 0.12 0.18 -0.55 7.97 7.93 3ie1C1 TRP 126 HA -0.09 0.38 1.13 -0.75 4.62 5.28 3ie1C1 TRP 126 HB2 -0.04 -0.07 0.08 -0.04 3.23 3.15 3ie1C1 TRP 126 HB3 -0.06 0.04 -0.04 -0.04 3.23 3.12 3ie1C1 TRP 126 HD1 -0.02 -0.05 -0.02 -0.04 7.22 7.08 3ie1C1 TRP 126 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 3ie1C1 TRP 126 HE3 -0.07 0.00 -0.28 -0.04 7.59 7.21 3ie1C1 TRP 126 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 3ie1C1 TRP 126 HZ3 -0.04 0.06 -0.24 -0.04 7.13 6.87 3ie1C1 TRP 126 HH2 -0.02 -0.02 -0.13 -0.04 7.19 6.99 3ie1C1 LEU 127 H -0.01 0.72 0.35 -0.55 8.37 8.88 3ie1C1 LEU 127 HA -0.06 0.14 0.87 -0.75 4.35 4.55 3ie1C1 LEU 127 HB2 -0.32 -0.00 -0.07 -0.04 1.64 1.21 3ie1C1 LEU 127 HB3 -0.27 -0.05 0.04 -0.04 1.64 1.32 3ie1C1 LEU 127 HG -0.27 0.00 -0.32 -0.04 1.64 1.01 3ie1C1 LEU 127 HD13 -0.27 -0.00 0.01 -0.04 0.93 0.62 3ie1C1 LEU 127 HD23 -1.03 -0.01 -0.17 -0.04 0.89 -0.36 3ie1C1 ARG 128 H -0.04 0.21 0.13 -0.55 8.46 8.20 3ie1C1 ARG 128 HA -0.01 0.42 1.09 -0.75 4.34 5.09 3ie1C1 ARG 128 HB2 0.00 -0.06 0.09 -0.04 1.90 1.89 3ie1C1 ARG 128 HB3 -0.01 0.06 -0.05 -0.04 1.80 1.77 3ie1C1 ARG 128 HG2 0.03 0.14 -0.08 -0.04 1.67 1.71 3ie1C1 ARG 128 HG3 0.03 -0.06 -0.27 -0.04 1.67 1.34 3ie1C1 ARG 128 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.14 3ie1C1 ARG 128 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 3ie1C1 LEU 129 H -0.02 0.50 0.10 -0.55 8.37 8.39 3ie1C1 LEU 129 HA -0.01 0.13 0.82 -0.75 4.35 4.54 3ie1C1 LEU 129 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.50 3ie1C1 LEU 129 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.59 3ie1C1 LEU 129 HG -0.09 -0.09 -0.42 -0.04 1.64 1.00 3ie1C1 LEU 129 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.60 3ie1C1 LEU 129 HD23 -0.05 0.06 -0.19 -0.04 0.89 0.67 3ie1C1 GLY 130 H -0.00 0.13 0.09 -0.55 8.43 8.10 3ie1C1 GLY 130 HA2 -0.01 0.02 0.36 -0.51 4.01 3.88 3ie1C1 GLY 130 HA3 -0.01 0.17 0.44 -0.51 4.01 4.11 3ie1C1 ALA 131 H -0.01 0.36 0.31 -0.55 8.40 8.52 3ie1C1 ALA 131 HA -0.02 0.16 0.65 -0.75 4.34 4.38 3ie1C1 ALA 131 HB3 -0.01 -0.05 0.21 -0.04 1.41 1.51 3ie1C1 LEU 132 H -0.01 0.67 -0.46 -0.55 8.37 8.02 3ie1C1 LEU 132 HA -0.00 0.20 0.99 -0.75 4.35 4.79 3ie1C1 LEU 132 HB2 -0.01 -0.02 -0.11 -0.04 1.64 1.46 3ie1C1 LEU 132 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 3ie1C1 LEU 132 HG -0.00 -0.01 -0.25 -0.04 1.64 1.33 3ie1C1 LEU 132 HD13 0.01 0.03 -0.21 -0.04 0.93 0.71 3ie1C1 LEU 132 HD23 -0.02 -0.00 -0.22 -0.04 0.89 0.61 3ie1C1 SER 133 H 0.04 0.56 0.29 -0.55 8.46 8.81 3ie1C1 SER 133 HA 0.10 0.35 1.08 -0.75 4.49 5.25 3ie1C1 SER 133 HB2 0.06 -0.06 0.18 -0.04 3.95 4.10 3ie1C1 SER 133 HB3 0.12 -0.00 0.01 -0.04 3.93 4.02 3ie1C1 LEU 134 H 0.06 0.63 0.29 -0.55 8.37 8.81 3ie1C1 LEU 134 HA -0.00 0.41 1.18 -0.75 4.35 5.18 3ie1C1 LEU 134 HB2 -0.20 -0.05 -0.02 -0.04 1.64 1.33 3ie1C1 LEU 134 HB3 -0.23 -0.03 -0.06 -0.04 1.64 1.28 3ie1C1 LEU 134 HG -0.04 -0.06 -0.38 -0.04 1.64 1.12 3ie1C1 LEU 134 HD13 -0.13 -0.01 -0.22 -0.04 0.93 0.53 3ie1C1 LEU 134 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 3ie1C1 ALA 135 H -0.30 0.53 0.34 -0.55 8.40 8.43 3ie1C1 ALA 135 HA -0.59 0.09 0.67 -0.75 4.34 3.75 3ie1C1 ALA 135 HB3 -1.42 0.01 -0.06 -0.04 1.41 -0.09 3ie1C1 PHE 136 H -0.36 0.18 0.06 -0.55 8.34 7.67 3ie1C1 PHE 136 HA -0.28 0.10 0.39 -0.75 4.62 4.08 3ie1C1 PHE 136 HB2 -0.29 -0.00 -0.20 -0.04 3.15 2.61 3ie1C1 PHE 136 HB3 -0.27 0.03 -0.11 -0.04 3.06 2.66 3ie1C1 PHE 136 HD2 -0.19 -0.00 -0.37 -0.04 7.28 6.67 3ie1C1 PHE 136 HE2 -0.05 -0.04 -0.38 -0.04 7.38 6.87 3ie1C1 PHE 136 HZ -0.01 0.23 -0.05 -0.04 7.32 7.44 3ie1C1 GLY 137 H -0.33 0.03 0.28 -0.55 8.43 7.86 3ie1C1 GLY 137 HA2 -0.34 0.13 0.84 -0.51 4.01 4.14 3ie1C1 GLY 137 HA3 -1.92 0.18 0.29 -0.51 4.01 2.04 3ie1C1 GLN 138 H -0.05 0.17 0.15 -0.55 8.47 8.20 3ie1C1 GLN 138 HA -0.23 0.10 0.61 -0.75 4.36 4.08 3ie1C1 GLN 138 HB2 -0.40 0.01 0.13 -0.04 2.15 1.85 3ie1C1 GLN 138 HB3 -0.03 -0.07 0.18 -0.04 2.02 2.06 3ie1C1 GLN 138 HG2 -0.22 0.10 -0.04 -0.04 2.40 2.20 3ie1C1 GLN 138 HG3 -0.11 0.05 -0.23 -0.04 2.39 2.05 3ie1C1 GLN 138 HE21 -0.43 -0.04 0.04 -0.04 6.97 6.51 3ie1C1 GLN 138 HE22 -0.41 0.06 -0.00 -0.04 7.69 7.30 3ie1C1 ALA 139 H 0.03 0.21 0.23 -0.55 8.40 8.33 3ie1C1 ALA 139 HA 0.07 0.21 0.79 -0.75 4.34 4.66 3ie1C1 ALA 139 HB3 -0.04 0.01 -0.35 -0.04 1.41 0.98 3ie1C1 GLY 140 H -0.06 0.01 0.08 -0.55 8.43 7.92 3ie1C1 GLY 140 HA2 -0.08 -0.05 0.28 -0.51 4.01 3.65 3ie1C1 GLY 140 HA3 -0.07 0.45 0.15 -0.51 4.01 4.03 3ie1C1 HIS 141 H -0.09 -0.18 -0.01 -0.55 8.41 7.59 3ie1C1 HIS 141 HA -0.19 0.23 0.80 -0.75 4.63 4.72 3ie1C1 HIS 141 HB2 -0.31 0.32 -0.39 -0.04 3.26 2.85 3ie1C1 HIS 141 HB3 -0.45 -0.19 -0.02 -0.04 3.20 2.50 3ie1C1 HIS 141 HD2 -1.42 -0.14 -0.10 -0.04 6.97 5.27 3ie1C1 HIS 141 HE1 0.05 -0.14 -0.06 -0.04 7.75 7.55 3ie1C1 LEU 142 H -0.18 0.01 0.24 -0.55 8.37 7.90 3ie1C1 LEU 142 HA -0.21 0.17 0.44 -0.75 4.35 3.98 3ie1C1 LEU 142 HB2 -0.26 -0.11 -0.13 -0.04 1.64 1.10 3ie1C1 LEU 142 HB3 -0.22 0.08 0.05 -0.04 1.64 1.51 3ie1C1 LEU 142 HG -0.87 0.08 -0.40 -0.04 1.64 0.41 3ie1C1 LEU 142 HD13 -0.48 -0.05 -0.06 -0.04 0.93 0.29 3ie1C1 LEU 142 HD23 -0.25 0.04 0.18 -0.04 0.89 0.82 3ie1C1 PRO 143 HA -0.34 0.28 0.63 -0.51 4.44 4.50 3ie1C1 PRO 143 HB2 -0.46 -0.08 0.16 -0.04 2.28 1.86 3ie1C1 PRO 143 HB3 -0.74 0.15 0.10 -0.04 2.02 1.49 3ie1C1 PRO 143 HG2 -0.60 0.07 0.02 -0.04 2.03 1.48 3ie1C1 PRO 143 HG3 -0.58 0.18 -0.01 -0.04 2.03 1.58 3ie1C1 PRO 143 HD2 -0.15 0.02 0.14 -0.04 3.68 3.64 3ie1C1 PRO 143 HD3 -0.11 0.12 0.08 -0.04 3.65 3.69 3ie1C1 GLY 144 H -0.09 0.27 0.42 -0.55 8.43 8.48 3ie1C1 GLY 144 HA2 -0.17 0.01 0.37 -0.51 4.01 3.72 3ie1C1 GLY 144 HA3 -0.42 -0.00 0.84 -0.51 4.01 3.91 3ie1C1 SER 145 H -0.13 0.49 0.14 -0.55 8.46 8.41 3ie1C1 SER 145 HA -0.14 0.21 0.63 -0.75 4.49 4.45 3ie1C1 SER 145 HB2 -0.22 0.29 0.07 -0.04 3.95 4.05 3ie1C1 SER 145 HB3 -0.19 -0.17 0.22 -0.04 3.93 3.75 3ie1C1 ALA 146 H -0.14 0.56 0.48 -0.55 8.40 8.75 3ie1C1 ALA 146 HA 0.07 0.26 0.92 -0.75 4.34 4.84 3ie1C1 ALA 146 HB3 -0.35 -0.07 -0.00 -0.04 1.41 0.95 3ie1C1 PHE 147 H -0.17 0.24 0.18 -0.55 8.34 8.04 3ie1C1 PHE 147 HA -0.14 0.17 0.70 -0.75 4.62 4.60 3ie1C1 PHE 147 HB2 0.10 0.01 -0.28 -0.04 3.15 2.95 3ie1C1 PHE 147 HB3 -0.07 0.16 -0.22 -0.04 3.06 2.89 3ie1C1 PHE 147 HD2 0.18 0.01 -0.52 -0.04 7.28 6.91 3ie1C1 PHE 147 HE2 0.11 0.05 -0.13 -0.04 7.38 7.37 3ie1C1 PHE 147 HZ 0.05 0.14 -0.29 -0.04 7.32 7.18 3ie1C1 VAL 148 H 0.09 0.22 0.07 -0.55 8.24 8.07 3ie1C1 VAL 148 HA -0.01 0.15 0.52 -0.75 4.13 4.04 3ie1C1 VAL 148 HB 0.26 -0.04 0.06 -0.04 2.12 2.36 3ie1C1 VAL 148 HG13 -0.02 -0.00 -0.32 -0.04 0.97 0.59 3ie1C1 VAL 148 HG23 0.14 -0.01 -0.15 -0.04 0.95 0.89 3ie1C1 VAL 149 H -0.11 0.69 0.38 -0.55 8.24 8.64 3ie1C1 VAL 149 HA 0.14 0.17 0.96 -0.75 4.13 4.65 3ie1C1 VAL 149 HB -0.13 -0.01 0.16 -0.04 2.12 2.10 3ie1C1 VAL 149 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 3ie1C1 VAL 149 HG23 0.09 0.02 -0.10 -0.04 0.95 0.92 3ie1C1 ALA 150 H 0.10 0.77 0.33 -0.55 8.40 9.05 3ie1C1 ALA 150 HA 0.09 0.36 1.08 -0.75 4.34 5.13 3ie1C1 ALA 150 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.29 3ie1C1 GLN 151 H 0.13 0.63 0.37 -0.55 8.47 9.05 3ie1C1 GLN 151 HA 0.05 0.31 1.17 -0.75 4.36 5.14 3ie1C1 GLN 151 HB2 0.09 -0.02 -0.04 -0.04 2.15 2.14 3ie1C1 GLN 151 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 3ie1C1 GLN 151 HG2 0.01 0.17 -0.02 -0.04 2.40 2.52 3ie1C1 GLN 151 HG3 -0.02 -0.03 -0.07 -0.04 2.39 2.23 3ie1C1 GLN 151 HE21 -0.03 -0.18 -0.06 -0.04 6.97 6.66 3ie1C1 GLN 151 HE22 -0.01 0.08 -0.14 -0.04 7.69 7.58 3ie1C1 GLY 152 H 0.01 0.80 0.30 -0.55 8.43 8.99 3ie1C1 GLY 152 HA2 -0.01 0.05 0.51 -0.51 4.01 4.05 3ie1C1 GLY 152 HA3 0.00 0.08 0.47 -0.51 4.01 4.05 3ie1C1 GLU 153 H -0.01 0.20 0.22 -0.55 8.60 8.46 3ie1C1 GLU 153 HA -0.01 0.03 0.40 -0.75 4.29 3.95 3ie1C1 GLU 153 HB2 -0.01 0.22 0.21 -0.04 2.09 2.47 3ie1C1 GLU 153 HB3 -0.01 0.03 0.21 -0.04 1.99 2.19 3ie1C1 GLU 153 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 3ie1C1 GLU 153 HG3 -0.01 -0.10 -0.34 -0.04 2.34 1.86 3ie1C1 GLY 154 H -0.02 0.05 -0.08 -0.55 8.43 7.84 3ie1C1 GLY 154 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.75 3ie1C1 GLY 154 HA3 -0.01 0.05 0.35 -0.51 4.01 3.88 3ie1C1 ARG 155 H -0.00 0.28 -0.81 -0.55 8.46 7.37 3ie1C1 ARG 155 HA 0.00 0.15 0.93 -0.75 4.34 4.67 3ie1C1 ARG 155 HB2 0.00 0.16 0.10 -0.04 1.90 2.12 3ie1C1 ARG 155 HB3 0.01 -0.12 0.05 -0.04 1.80 1.69 3ie1C1 ARG 155 HG2 -0.00 0.02 -0.25 -0.04 1.67 1.39 3ie1C1 ARG 155 HG3 -0.00 0.06 0.04 -0.04 1.67 1.72 3ie1C1 ARG 155 HD2 0.00 0.45 0.03 -0.04 3.22 3.65 3ie1C1 ARG 155 HD3 0.00 -0.20 0.10 -0.04 3.22 3.09 3ie1C1 THR 156 H 0.01 0.18 0.22 -0.55 8.28 8.14 3ie1C1 THR 156 HA 0.04 0.33 1.13 -0.75 4.39 5.13 3ie1C1 THR 156 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 3ie1C1 THR 156 HG23 0.06 0.00 -0.23 -0.04 1.22 1.02 3ie1C1 LEU 157 H 0.06 0.93 0.42 -0.55 8.37 9.22 3ie1C1 LEU 157 HA 0.05 0.25 1.14 -0.75 4.35 5.04 3ie1C1 LEU 157 HB2 0.03 -0.01 -0.05 -0.04 1.64 1.58 3ie1C1 LEU 157 HB3 0.04 -0.00 0.05 -0.04 1.64 1.69 3ie1C1 LEU 157 HG 0.10 -0.04 -0.61 -0.04 1.64 1.04 3ie1C1 LEU 157 HD13 0.05 0.02 -0.07 -0.04 0.93 0.89 3ie1C1 LEU 157 HD23 0.02 -0.02 -0.19 -0.04 0.89 0.66 3ie1C1 VAL 158 H 0.10 0.51 0.40 -0.55 8.24 8.69 3ie1C1 VAL 158 HA 0.20 0.31 1.07 -0.75 4.13 4.96 3ie1C1 VAL 158 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 3ie1C1 VAL 158 HG13 0.27 -0.02 -0.26 -0.04 0.97 0.93 3ie1C1 VAL 158 HG23 0.07 0.02 -0.15 -0.04 0.95 0.86 3ie1C1 TYR 159 H 0.33 0.70 0.11 -0.55 8.29 8.88 3ie1C1 TYR 159 HA 0.08 0.23 0.96 -0.75 4.56 5.07 3ie1C1 TYR 159 HB2 0.04 0.04 -0.05 -0.04 3.06 3.04 3ie1C1 TYR 159 HB3 0.10 -0.01 0.15 -0.04 2.98 3.18 3ie1C1 TYR 159 HD2 0.03 0.27 0.03 -0.04 7.15 7.44 3ie1C1 TYR 159 HE2 0.08 -0.01 -0.15 -0.04 6.85 6.73 3ie1C1 SER 160 H 0.18 0.30 -0.09 -0.55 8.46 8.30 3ie1C1 SER 160 HA -0.30 0.04 0.17 -0.75 4.49 3.65 3ie1C1 SER 160 HB2 -0.89 -0.02 0.04 -0.04 3.95 3.03 3ie1C1 SER 160 HB3 -0.15 0.01 0.09 -0.04 3.93 3.84 3ie1C1 GLY 161 H -1.00 0.03 -0.44 -0.55 8.43 6.47 3ie1C1 GLY 161 HA2 -0.65 -0.07 0.26 -0.51 4.01 3.04 3ie1C1 GLY 161 HA3 -0.45 0.24 0.56 -0.51 4.01 3.85 3ie1C1 ASP 162 H -0.43 0.14 0.13 -0.55 8.40 7.69 3ie1C1 ASP 162 HA -0.48 0.06 0.88 -0.75 4.63 4.33 3ie1C1 ASP 162 HB2 -1.03 -0.08 0.12 -0.04 2.71 1.69 3ie1C1 ASP 162 HB3 -1.16 0.12 0.01 -0.04 2.70 1.62 3ie1C1 LEU 163 H -0.48 0.01 0.02 -0.55 8.37 7.37 3ie1C1 LEU 163 HA -0.37 0.18 0.40 -0.75 4.35 3.81 3ie1C1 LEU 163 HB2 -0.41 -0.15 0.01 -0.04 1.64 1.04 3ie1C1 LEU 163 HB3 -0.35 0.01 0.12 -0.04 1.64 1.38 3ie1C1 LEU 163 HG -0.98 0.12 -0.00 -0.04 1.64 0.73 3ie1C1 LEU 163 HD13 -1.07 -0.01 -0.15 -0.04 0.93 -0.35 3ie1C1 LEU 163 HD23 -1.04 -0.01 -0.06 -0.04 0.89 -0.27 3ie1C1 GLY 164 H -0.18 0.19 0.14 -0.55 8.43 8.04 3ie1C1 GLY 164 HA2 -0.01 0.16 0.78 -0.51 4.01 4.43 3ie1C1 GLY 164 HA3 -0.06 0.58 0.30 -0.51 4.01 4.32 3ie1C1 ASN 165 H -0.08 0.23 0.04 -0.55 8.53 8.17 3ie1C1 ASN 165 HA -0.05 -0.15 0.65 -0.75 4.76 4.46 3ie1C1 ASN 165 HB2 -0.15 0.33 0.19 -0.04 2.88 3.22 3ie1C1 ASN 165 HB3 -0.18 -0.11 0.28 -0.04 2.79 2.74 3ie1C1 ASN 165 HD21 -0.36 -0.11 -0.02 -0.04 7.03 6.50 3ie1C1 ASN 165 HD22 -0.33 0.38 0.05 -0.04 7.74 7.79 3ie1C1 ARG 166 H -0.04 0.26 0.32 -0.55 8.46 8.44 3ie1C1 ARG 166 HA -0.04 0.12 0.28 -0.75 4.34 3.94 3ie1C1 ARG 166 HB2 -0.01 0.10 0.19 -0.04 1.90 2.14 3ie1C1 ARG 166 HB3 -0.00 -0.10 0.14 -0.04 1.80 1.79 3ie1C1 ARG 166 HG2 0.00 0.01 0.22 -0.04 1.67 1.86 3ie1C1 ARG 166 HG3 0.02 0.06 0.10 -0.04 1.67 1.81 3ie1C1 ARG 166 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 3ie1C1 ARG 166 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 3ie1C1 GLU 167 H -0.09 0.08 -1.06 -0.55 8.60 6.98 3ie1C1 GLU 167 HA -0.01 0.27 1.01 -0.75 4.29 4.80 3ie1C1 GLU 167 HB2 -0.05 0.01 -0.01 -0.04 2.09 2.00 3ie1C1 GLU 167 HB3 0.04 -0.11 0.18 -0.04 1.99 2.05 3ie1C1 GLU 167 HG2 0.03 0.11 -0.13 -0.04 2.34 2.31 3ie1C1 GLU 167 HG3 0.01 -0.11 -0.24 -0.04 2.34 1.97 3ie1C1 LYS 168 H -0.19 0.43 0.11 -0.55 8.42 8.21 3ie1C1 LYS 168 HA -0.91 0.13 0.74 -0.75 4.32 3.53 3ie1C1 LYS 168 HB2 -0.27 0.05 0.10 -0.04 1.87 1.71 3ie1C1 LYS 168 HB3 -0.49 -0.17 0.20 -0.04 1.79 1.28 3ie1C1 LYS 168 HG2 -0.80 0.06 0.01 -0.04 1.46 0.69 3ie1C1 LYS 168 HG3 -0.38 -0.11 0.02 -0.04 1.46 0.95 3ie1C1 LYS 168 HD2 -0.26 0.24 0.08 -0.04 1.69 1.71 3ie1C1 LYS 168 HD3 -0.23 -0.05 0.07 -0.04 1.68 1.44 3ie1C1 LYS 168 HE2 -0.33 -0.12 -0.00 -0.04 2.99 2.49 3ie1C1 LYS 168 HE3 -0.37 0.03 -0.06 -0.04 2.99 2.55 3ie1C1 ASP 169 H -0.15 0.03 0.15 -0.55 8.40 7.89 3ie1C1 ASP 169 HA -0.00 0.32 0.93 -0.75 4.63 5.12 3ie1C1 ASP 169 HB2 0.24 -0.00 -0.02 -0.04 2.71 2.89 3ie1C1 ASP 169 HB3 0.16 -0.03 0.09 -0.04 2.70 2.87 3ie1C1 VAL 170 H -0.12 0.00 0.10 -0.55 8.24 7.67 3ie1C1 VAL 170 HA -0.31 0.16 0.62 -0.75 4.13 3.85 3ie1C1 VAL 170 HB -0.05 -0.05 0.06 -0.04 2.12 2.04 3ie1C1 VAL 170 HG13 0.23 0.01 -0.18 -0.04 0.97 1.00 3ie1C1 VAL 170 HG23 -0.24 0.00 0.01 -0.04 0.95 0.67 3ie1C1 LEU 171 H -0.04 0.06 -0.12 -0.55 8.37 7.73 3ie1C1 LEU 171 HA 0.08 0.19 0.87 -0.75 4.35 4.73 3ie1C1 LEU 171 HB2 -0.05 0.02 -0.17 -0.04 1.64 1.40 3ie1C1 LEU 171 HB3 -0.06 0.06 -0.08 -0.04 1.64 1.51 3ie1C1 LEU 171 HG 0.04 0.15 -0.20 -0.04 1.64 1.59 3ie1C1 LEU 171 HD13 0.02 -0.06 -0.27 -0.04 0.93 0.58 3ie1C1 LEU 171 HD23 -0.12 -0.01 -0.45 -0.04 0.89 0.27 3ie1C1 PRO 172 HA -0.03 -0.01 0.36 -0.51 4.44 4.25 3ie1C1 PRO 172 HB2 -0.09 0.15 -0.04 -0.04 2.28 2.26 3ie1C1 PRO 172 HB3 -0.06 0.07 -0.03 -0.04 2.02 1.96 3ie1C1 PRO 172 HG2 -0.11 -0.09 -0.04 -0.04 2.03 1.75 3ie1C1 PRO 172 HG3 -0.13 0.06 -0.03 -0.04 2.03 1.89 3ie1C1 PRO 172 HD2 -0.07 -0.00 0.10 -0.04 3.68 3.67 3ie1C1 PRO 172 HD3 -0.04 0.20 -0.18 -0.04 3.65 3.58 3ie1C1 ASP 173 H -0.03 0.03 0.09 -0.55 8.40 7.94 3ie1C1 ASP 173 HA -0.02 0.09 0.36 -0.75 4.63 4.31 3ie1C1 ASP 173 HB2 -0.00 -0.06 0.00 -0.04 2.71 2.60 3ie1C1 ASP 173 HB3 0.01 0.11 0.06 -0.04 2.70 2.84 3ie1C1 PRO 174 HA 0.05 -0.08 0.07 -0.51 4.44 3.96 3ie1C1 PRO 174 HB2 0.09 0.02 -0.04 -0.04 2.28 2.31 3ie1C1 PRO 174 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3ie1C1 PRO 174 HG2 -0.07 -0.07 0.08 -0.04 2.03 1.92 3ie1C1 PRO 174 HG3 -0.05 0.32 -0.22 -0.04 2.03 2.03 3ie1C1 PRO 174 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 3ie1C1 PRO 174 HD3 -0.03 0.10 0.10 -0.04 3.65 3.78 3ie1C1 SER 175 H 0.24 0.36 0.15 -0.55 8.46 8.67 3ie1C1 SER 175 HA 0.09 0.05 0.53 -0.75 4.49 4.41 3ie1C1 SER 175 HB2 0.08 -0.06 0.11 -0.04 3.95 4.03 3ie1C1 SER 175 HB3 0.36 -0.12 0.16 -0.04 3.93 4.29 3ie1C1 LEU 176 H 0.01 0.04 0.13 -0.55 8.37 8.00 3ie1C1 LEU 176 HA -0.41 0.13 0.58 -0.75 4.35 3.89 3ie1C1 LEU 176 HB2 -0.10 -0.11 0.09 -0.04 1.64 1.49 3ie1C1 LEU 176 HB3 -0.26 0.21 0.04 -0.04 1.64 1.58 3ie1C1 LEU 176 HG -0.04 -0.08 -0.00 -0.04 1.64 1.48 3ie1C1 LEU 176 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 3ie1C1 LEU 176 HD23 -0.15 0.04 -0.05 -0.04 0.89 0.68 3ie1C1 PRO 177 HA -0.13 0.09 0.51 -0.51 4.44 4.40 3ie1C1 PRO 177 HB2 -0.58 0.10 -0.05 -0.04 2.28 1.71 3ie1C1 PRO 177 HB3 -1.48 -0.07 -0.06 -0.04 2.02 0.37 3ie1C1 PRO 177 HG2 -0.82 0.10 -0.10 -0.04 2.03 1.17 3ie1C1 PRO 177 HG3 -2.23 -0.04 -0.10 -0.04 2.03 -0.38 3ie1C1 PRO 177 HD2 -1.09 0.16 0.22 -0.04 3.68 2.93 3ie1C1 PRO 177 HD3 -2.96 0.08 0.12 -0.04 3.65 0.85 3ie1C1 PRO 178 HA -0.05 0.09 0.54 -0.51 4.44 4.51 3ie1C1 PRO 178 HB2 0.04 0.08 -0.11 -0.04 2.28 2.25 3ie1C1 PRO 178 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 3ie1C1 PRO 178 HG2 0.05 0.02 -0.17 -0.04 2.03 1.89 3ie1C1 PRO 178 HG3 0.12 0.01 -0.06 -0.04 2.03 2.05 3ie1C1 PRO 178 HD2 0.07 0.04 0.10 -0.04 3.68 3.84 3ie1C1 PRO 178 HD3 0.17 0.14 0.06 -0.04 3.65 3.98 3ie1C1 LEU 179 H -0.04 0.07 0.06 -0.55 8.37 7.92 3ie1C1 LEU 179 HA -0.07 0.07 0.33 -0.75 4.35 3.93 3ie1C1 LEU 179 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 3ie1C1 LEU 179 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.63 3ie1C1 LEU 179 HG -0.02 0.02 -0.27 -0.04 1.64 1.33 3ie1C1 LEU 179 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 3ie1C1 LEU 179 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3ie1C1 ALA 180 H -0.05 0.11 0.18 -0.55 8.40 8.09 3ie1C1 ALA 180 HA 0.01 0.14 0.77 -0.75 4.34 4.51 3ie1C1 ALA 180 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3ie1C1 ASP 181 H 0.01 0.66 0.40 -0.55 8.40 8.93 3ie1C1 ASP 181 HA 0.00 0.13 0.78 -0.75 4.63 4.79 3ie1C1 ASP 181 HB2 0.01 0.03 0.32 -0.04 2.71 3.04 3ie1C1 ASP 181 HB3 0.00 -0.05 0.10 -0.04 2.70 2.72 3ie1C1 LEU 182 H 0.02 0.24 0.27 -0.55 8.37 8.36 3ie1C1 LEU 182 HA 0.02 0.29 0.67 -0.75 4.35 4.58 3ie1C1 LEU 182 HB2 0.01 0.15 -0.04 -0.04 1.64 1.72 3ie1C1 LEU 182 HB3 0.01 -0.13 0.00 -0.04 1.64 1.49 3ie1C1 LEU 182 HG 0.02 -0.12 -0.39 -0.04 1.64 1.11 3ie1C1 LEU 182 HD13 0.01 -0.04 -0.17 -0.04 0.93 0.69 3ie1C1 LEU 182 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.63 3ie1C1 VAL 183 H 0.04 0.50 0.20 -0.55 8.24 8.42 3ie1C1 VAL 183 HA 0.10 0.29 1.16 -0.75 4.13 4.92 3ie1C1 VAL 183 HB 0.08 0.02 0.11 -0.04 2.12 2.29 3ie1C1 VAL 183 HG13 0.25 -0.03 -0.29 -0.04 0.97 0.86 3ie1C1 VAL 183 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 3ie1C1 LEU 184 H 0.11 0.46 0.21 -0.55 8.37 8.60 3ie1C1 LEU 184 HA 0.02 0.19 0.64 -0.75 4.35 4.45 3ie1C1 LEU 184 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 3ie1C1 LEU 184 HB3 0.00 -0.07 0.22 -0.04 1.64 1.75 3ie1C1 LEU 184 HG -0.15 -0.06 -0.24 -0.04 1.64 1.15 3ie1C1 LEU 184 HD13 -0.11 0.11 -0.02 -0.04 0.93 0.87 3ie1C1 LEU 184 HD23 -1.05 -0.03 -0.11 -0.04 0.89 -0.34 3ie1C1 ALA 185 H 0.07 0.21 -0.01 -0.55 8.40 8.12 3ie1C1 ALA 185 HA 0.03 0.07 0.93 -0.75 4.34 4.62 3ie1C1 ALA 185 HB3 0.07 0.02 -0.02 -0.04 1.41 1.43 3ie1C1 GLU 186 H -0.13 0.13 0.12 -0.55 8.60 8.17 3ie1C1 GLU 186 HA 0.09 0.27 0.49 -0.75 4.29 4.37 3ie1C1 GLU 186 HB2 0.01 -0.06 0.25 -0.04 2.09 2.25 3ie1C1 GLU 186 HB3 -0.12 0.12 0.08 -0.04 1.99 2.02 3ie1C1 GLU 186 HG2 -0.27 0.07 0.07 -0.04 2.34 2.17 3ie1C1 GLU 186 HG3 -0.12 -0.02 -0.28 -0.04 2.34 1.88 3ie1C1 GLY 187 H 0.10 0.24 0.23 -0.55 8.43 8.45 3ie1C1 GLY 187 HA2 0.03 0.16 0.52 -0.51 4.01 4.21 3ie1C1 GLY 187 HA3 0.04 0.05 0.23 -0.51 4.01 3.83 3ie1C1 THR 188 H 0.12 0.19 0.26 -0.55 8.28 8.31 3ie1C1 THR 188 HA 0.08 -0.06 0.53 -0.75 4.39 4.18 3ie1C1 THR 188 HB 0.33 -0.04 0.10 -0.04 4.32 4.67 3ie1C1 THR 188 HG23 0.19 -0.01 0.01 -0.04 1.22 1.36 3ie1C1 TYR 189 H 0.25 0.14 -0.31 -0.55 8.29 7.82 3ie1C1 TYR 189 HA -0.03 0.19 1.00 -0.75 4.56 4.97 3ie1C1 TYR 189 HB2 -0.07 0.18 0.14 -0.04 3.06 3.27 3ie1C1 TYR 189 HB3 -0.12 0.11 0.32 -0.04 2.98 3.26 3ie1C1 TYR 189 HD2 -0.11 -0.05 -0.20 -0.04 7.15 6.75 3ie1C1 TYR 189 HE2 0.15 0.00 -0.07 -0.04 6.85 6.90 3ie1C1 GLY 190 H 0.05 0.81 -0.14 -0.55 8.43 8.60 3ie1C1 GLY 190 HA2 0.04 0.02 0.43 -0.51 4.01 3.99 3ie1C1 GLY 190 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 3ie1C1 ASP 191 H 0.02 -0.05 -0.84 -0.55 8.40 6.99 3ie1C1 ASP 191 HA 0.01 0.25 0.98 -0.75 4.63 5.12 3ie1C1 ASP 191 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 3ie1C1 ASP 191 HB3 -0.00 0.03 -0.03 -0.04 2.70 2.66 3ie1C1 ARG 192 H 0.03 0.24 0.11 -0.55 8.46 8.28 3ie1C1 ARG 192 HA 0.02 0.15 0.59 -0.75 4.34 4.35 3ie1C1 ARG 192 HB2 0.03 0.09 0.09 -0.04 1.90 2.07 3ie1C1 ARG 192 HB3 0.02 0.14 -0.15 -0.04 1.80 1.77 3ie1C1 ARG 192 HG2 0.00 -0.16 -0.05 -0.04 1.67 1.42 3ie1C1 ARG 192 HG3 0.05 0.02 0.04 -0.04 1.67 1.75 3ie1C1 ARG 192 HD2 0.06 0.09 -0.02 -0.04 3.22 3.30 3ie1C1 ARG 192 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 3ie1C1 PRO 193 HA -0.06 -0.21 0.60 -0.51 4.44 4.26 3ie1C1 PRO 193 HB2 0.04 0.12 0.18 -0.04 2.28 2.58 3ie1C1 PRO 193 HB3 0.02 -0.16 0.15 -0.04 2.02 1.98 3ie1C1 PRO 193 HG2 0.04 0.14 0.01 -0.04 2.03 2.18 3ie1C1 PRO 193 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 3ie1C1 PRO 193 HD2 0.03 0.20 0.23 -0.04 3.68 4.10 3ie1C1 PRO 193 HD3 0.02 0.10 0.12 -0.04 3.65 3.85 3ie1C1 HIS 194 H 0.09 0.01 0.16 -0.55 8.41 8.13 3ie1C1 HIS 194 HA 0.11 0.27 0.90 -0.75 4.63 5.16 3ie1C1 HIS 194 HB2 0.03 -0.10 0.04 -0.04 3.26 3.19 3ie1C1 HIS 194 HB3 0.07 0.18 0.10 -0.04 3.20 3.51 3ie1C1 HIS 194 HD2 0.16 0.12 -0.02 -0.04 6.97 7.18 3ie1C1 HIS 194 HE1 -0.51 -0.11 -0.47 -0.04 7.75 6.61 3ie1C1 ARG 195 H 0.25 0.61 0.27 -0.55 8.46 9.04 3ie1C1 ARG 195 HA 0.13 0.12 0.69 -0.75 4.34 4.53 3ie1C1 ARG 195 HB2 0.14 -0.03 0.08 -0.04 1.90 2.05 3ie1C1 ARG 195 HB3 0.17 0.18 0.02 -0.04 1.80 2.13 3ie1C1 ARG 195 HG2 0.13 0.11 -0.32 -0.04 1.67 1.54 3ie1C1 ARG 195 HG3 0.10 -0.00 -0.06 -0.04 1.67 1.66 3ie1C1 ARG 195 HD2 0.14 -0.11 -0.16 -0.04 3.22 3.05 3ie1C1 ARG 195 HD3 0.10 0.01 -0.14 -0.04 3.22 3.16 3ie1C1 PRO 196 HA 0.12 -0.03 0.34 -0.51 4.44 4.36 3ie1C1 PRO 196 HB2 0.08 -0.06 0.03 -0.04 2.28 2.28 3ie1C1 PRO 196 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 3ie1C1 PRO 196 HG2 0.07 0.06 0.09 -0.04 2.03 2.20 3ie1C1 PRO 196 HG3 0.08 0.05 0.11 -0.04 2.03 2.23 3ie1C1 PRO 196 HD2 0.09 0.08 0.19 -0.04 3.68 3.99 3ie1C1 PRO 196 HD3 0.10 0.40 0.34 -0.04 3.65 4.44 3ie1C1 TYR 197 H 0.20 0.14 0.15 -0.55 8.29 8.23 3ie1C1 TYR 197 HA 0.02 0.14 0.40 -0.75 4.56 4.37 3ie1C1 TYR 197 HB2 -0.01 0.09 0.15 -0.04 3.06 3.25 3ie1C1 TYR 197 HB3 0.00 -0.06 0.18 -0.04 2.98 3.06 3ie1C1 TYR 197 HD2 -0.03 0.05 0.00 -0.04 7.15 7.12 3ie1C1 TYR 197 HE2 -0.32 -0.01 -0.08 -0.04 6.85 6.40 3ie1C1 ARG 198 H 0.10 0.13 -0.01 -0.55 8.46 8.13 3ie1C1 ARG 198 HA -0.10 0.10 0.34 -0.75 4.34 3.93 3ie1C1 ARG 198 HB2 0.03 -0.12 0.09 -0.04 1.90 1.87 3ie1C1 ARG 198 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 3ie1C1 ARG 198 HG2 0.07 -0.06 0.11 -0.04 1.67 1.75 3ie1C1 ARG 198 HG3 0.04 0.05 0.05 -0.04 1.67 1.77 3ie1C1 ARG 198 HD2 0.03 0.04 0.03 -0.04 3.22 3.28 3ie1C1 ARG 198 HD3 0.01 -0.02 0.05 -0.04 3.22 3.23 3ie1C1 GLU 199 H 0.04 0.13 -0.17 -0.55 8.60 8.05 3ie1C1 GLU 199 HA 0.02 0.01 0.43 -0.75 4.29 4.00 3ie1C1 GLU 199 HB2 0.04 0.02 0.02 -0.04 2.09 2.13 3ie1C1 GLU 199 HB3 0.04 -0.01 0.07 -0.04 1.99 2.06 3ie1C1 GLU 199 HG2 0.07 -0.06 -0.10 -0.04 2.34 2.22 3ie1C1 GLU 199 HG3 0.08 0.12 -0.21 -0.04 2.34 2.28 3ie1C1 THR 200 H 0.07 0.39 -0.39 -0.55 8.28 7.80 3ie1C1 THR 200 HA 0.13 -0.04 0.37 -0.75 4.39 4.10 3ie1C1 THR 200 HB 0.24 0.09 0.15 -0.04 4.32 4.75 3ie1C1 THR 200 HG23 0.40 -0.09 -0.07 -0.04 1.22 1.42 3ie1C1 VAL 201 H -0.09 0.54 -0.35 -0.55 8.24 7.78 3ie1C1 VAL 201 HA -0.07 0.08 0.63 -0.75 4.13 4.02 3ie1C1 VAL 201 HB -0.21 0.07 0.16 -0.04 2.12 2.09 3ie1C1 VAL 201 HG13 -0.41 -0.02 -0.05 -0.04 0.97 0.45 3ie1C1 VAL 201 HG23 -0.90 0.09 -0.21 -0.04 0.95 -0.12 3ie1C1 ARG 202 H -0.02 0.44 0.15 -0.55 8.46 8.47 3ie1C1 ARG 202 HA 0.02 0.09 0.47 -0.75 4.34 4.17 3ie1C1 ARG 202 HB2 0.02 0.02 0.03 -0.04 1.90 1.92 3ie1C1 ARG 202 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 3ie1C1 ARG 202 HG2 0.01 0.04 0.31 -0.04 1.67 2.00 3ie1C1 ARG 202 HG3 0.02 0.04 0.11 -0.04 1.67 1.79 3ie1C1 ARG 202 HD2 0.02 -0.03 0.05 -0.04 3.22 3.21 3ie1C1 ARG 202 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 3ie1C1 GLU 203 H 0.04 0.60 0.03 -0.55 8.60 8.73 3ie1C1 GLU 203 HA -0.01 -0.00 0.32 -0.75 4.29 3.85 3ie1C1 GLU 203 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 3ie1C1 GLU 203 HB3 0.07 0.06 0.02 -0.04 1.99 2.09 3ie1C1 GLU 203 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.15 3ie1C1 GLU 203 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.28 3ie1C1 PHE 204 H 0.18 0.16 -1.03 -0.55 8.34 7.09 3ie1C1 PHE 204 HA -0.05 0.03 0.44 -0.75 4.62 4.29 3ie1C1 PHE 204 HB2 0.04 0.10 0.10 -0.04 3.15 3.35 3ie1C1 PHE 204 HB3 0.04 0.26 0.16 -0.04 3.06 3.48 3ie1C1 PHE 204 HD2 -0.14 0.02 -0.12 -0.04 7.28 6.99 3ie1C1 PHE 204 HE2 -0.09 -0.00 -0.14 -0.04 7.38 7.11 3ie1C1 PHE 204 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.16 3ie1C1 LEU 205 H 0.15 0.44 0.06 -0.55 8.37 8.48 3ie1C1 LEU 205 HA -0.02 0.04 0.36 -0.75 4.35 3.97 3ie1C1 LEU 205 HB2 0.04 0.02 0.17 -0.04 1.64 1.84 3ie1C1 LEU 205 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 3ie1C1 LEU 205 HG 0.11 0.22 0.13 -0.04 1.64 2.06 3ie1C1 LEU 205 HD13 0.07 -0.03 -0.00 -0.04 0.93 0.93 3ie1C1 LEU 205 HD23 0.15 0.02 -0.01 -0.04 0.89 1.00 3ie1C1 GLU 206 H -0.03 0.62 -0.30 -0.55 8.60 8.35 3ie1C1 GLU 206 HA -0.05 0.02 0.45 -0.75 4.29 3.96 3ie1C1 GLU 206 HB2 -0.07 0.15 0.10 -0.04 2.09 2.23 3ie1C1 GLU 206 HB3 -0.06 -0.03 -0.01 -0.04 1.99 1.85 3ie1C1 GLU 206 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.21 3ie1C1 GLU 206 HG3 -0.01 0.27 -0.24 -0.04 2.34 2.32 3ie1C1 ILE 207 H -0.15 0.51 -0.18 -0.55 8.25 7.87 3ie1C1 ILE 207 HA -0.15 -0.01 0.36 -0.75 4.18 3.63 3ie1C1 ILE 207 HB -0.27 0.10 0.11 -0.04 1.89 1.79 3ie1C1 ILE 207 HG12 -0.37 -0.06 0.01 -0.04 1.49 1.03 3ie1C1 ILE 207 HG13 -0.18 0.24 0.17 -0.04 1.21 1.39 3ie1C1 ILE 207 HG23 -0.07 -0.02 0.06 -0.04 0.93 0.87 3ie1C1 ILE 207 HD13 -0.23 -0.04 -0.05 -0.04 0.88 0.51 3ie1C1 LEU 208 H -0.15 0.17 -1.41 -0.55 8.37 6.44 3ie1C1 LEU 208 HA -0.17 0.16 0.89 -0.75 4.35 4.47 3ie1C1 LEU 208 HB2 -0.13 0.31 0.16 -0.04 1.64 1.94 3ie1C1 LEU 208 HB3 -0.10 -0.06 -0.02 -0.04 1.64 1.41 3ie1C1 LEU 208 HG -0.67 0.21 -0.24 -0.04 1.64 0.90 3ie1C1 LEU 208 HD13 -0.04 -0.06 -0.14 -0.04 0.93 0.66 3ie1C1 LEU 208 HD23 -0.21 -0.02 -0.07 -0.04 0.89 0.55 3ie1C1 GLU 209 H -0.07 0.42 0.23 -0.55 8.60 8.63 3ie1C1 GLU 209 HA -0.03 0.08 0.62 -0.75 4.29 4.20 3ie1C1 GLU 209 HB2 -0.03 0.03 0.18 -0.04 2.09 2.23 3ie1C1 GLU 209 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 3ie1C1 GLU 209 HG2 -0.02 -0.02 0.15 -0.04 2.34 2.41 3ie1C1 GLU 209 HG3 -0.03 0.11 0.16 -0.04 2.34 2.54 3ie1C1 LYS 210 H -0.06 0.33 -0.05 -0.55 8.42 8.09 3ie1C1 LYS 210 HA -0.03 0.13 0.58 -0.75 4.32 4.25 3ie1C1 LYS 210 HB2 -0.05 0.07 0.09 -0.04 1.87 1.93 3ie1C1 LYS 210 HB3 -0.04 0.04 -0.07 -0.04 1.79 1.68 3ie1C1 LYS 210 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 3ie1C1 LYS 210 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 3ie1C1 LYS 210 HD2 -0.02 0.05 -0.11 -0.04 1.69 1.57 3ie1C1 LYS 210 HD3 -0.02 0.01 0.12 -0.04 1.68 1.75 3ie1C1 LYS 210 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3ie1C1 LYS 210 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 3ie1C1 THR 211 H -0.05 0.07 -0.38 -0.55 8.28 7.37 3ie1C1 THR 211 HA -0.02 0.25 0.82 -0.75 4.39 4.68 3ie1C1 THR 211 HB -0.03 0.09 -0.06 -0.04 4.32 4.28 3ie1C1 THR 211 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 3ie1C1 LEU 212 H -0.04 0.37 -0.05 -0.55 8.37 8.11 3ie1C1 LEU 212 HA -0.02 0.28 0.63 -0.75 4.35 4.49 3ie1C1 LEU 212 HB2 -0.03 0.20 0.16 -0.04 1.64 1.93 3ie1C1 LEU 212 HB3 -0.01 -0.06 -0.03 -0.04 1.64 1.50 3ie1C1 LEU 212 HG -0.05 0.01 0.02 -0.04 1.64 1.58 3ie1C1 LEU 212 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 3ie1C1 LEU 212 HD23 -0.01 0.06 -0.16 -0.04 0.89 0.74 3ie1C1 SER 213 H -0.02 0.20 -0.34 -0.55 8.46 7.75 3ie1C1 SER 213 HA -0.01 0.09 0.56 -0.75 4.49 4.37 3ie1C1 SER 213 HB2 -0.02 0.21 0.11 -0.04 3.95 4.21 3ie1C1 SER 213 HB3 -0.01 -0.09 0.15 -0.04 3.93 3.94 3ie1C1 GLN 214 H -0.01 0.15 -0.86 -0.55 8.47 7.21 3ie1C1 GLN 214 HA -0.01 0.18 0.83 -0.75 4.36 4.61 3ie1C1 GLN 214 HB2 -0.01 -0.06 0.18 -0.04 2.15 2.22 3ie1C1 GLN 214 HB3 -0.01 0.04 -0.04 -0.04 2.02 1.97 3ie1C1 GLN 214 HG2 -0.02 -0.06 0.09 -0.04 2.40 2.37 3ie1C1 GLN 214 HG3 -0.01 -0.12 0.02 -0.04 2.39 2.24 3ie1C1 GLN 214 HE21 -0.01 -0.13 0.03 -0.04 6.97 6.82 3ie1C1 GLN 214 HE22 -0.01 0.45 0.21 -0.04 7.69 8.29 3ie1C1 GLY 215 H -0.01 0.28 -0.32 -0.55 8.43 7.84 3ie1C1 GLY 215 HA2 -0.00 0.11 0.09 -0.51 4.01 3.70 3ie1C1 GLY 215 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 3ie1C1 GLY 216 H -0.01 0.05 -0.75 -0.55 8.43 7.17 3ie1C1 GLY 216 HA2 -0.01 -0.10 0.44 -0.51 4.01 3.83 3ie1C1 GLY 216 HA3 -0.02 0.36 0.28 -0.51 4.01 4.12 3ie1C1 LYS 217 H -0.02 0.05 0.14 -0.55 8.42 8.04 3ie1C1 LYS 217 HA -0.01 -0.07 0.75 -0.75 4.32 4.24 3ie1C1 LYS 217 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.75 3ie1C1 LYS 217 HB3 -0.03 0.03 0.07 -0.04 1.79 1.81 3ie1C1 LYS 217 HG2 -0.02 -0.02 -0.06 -0.04 1.46 1.32 3ie1C1 LYS 217 HG3 -0.02 -0.03 0.09 -0.04 1.46 1.46 3ie1C1 LYS 217 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 3ie1C1 LYS 217 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 3ie1C1 LYS 217 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.85 3ie1C1 LYS 217 HE3 -0.02 -0.14 0.03 -0.04 2.99 2.82 3ie1C1 VAL 218 H -0.02 0.76 0.46 -0.55 8.24 8.89 3ie1C1 VAL 218 HA -0.05 0.23 1.07 -0.75 4.13 4.63 3ie1C1 VAL 218 HB -0.02 -0.18 0.25 -0.04 2.12 2.13 3ie1C1 VAL 218 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 3ie1C1 VAL 218 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 3ie1C1 LEU 219 H -0.06 0.66 0.28 -0.55 8.37 8.70 3ie1C1 LEU 219 HA -0.03 0.16 0.99 -0.75 4.35 4.71 3ie1C1 LEU 219 HB2 -0.08 0.06 0.07 -0.04 1.64 1.66 3ie1C1 LEU 219 HB3 -0.06 -0.09 0.00 -0.04 1.64 1.45 3ie1C1 LEU 219 HG 0.02 -0.05 -0.12 -0.04 1.64 1.45 3ie1C1 LEU 219 HD13 -0.02 0.05 -0.29 -0.04 0.93 0.62 3ie1C1 LEU 219 HD23 -0.02 0.09 -0.11 -0.04 0.89 0.80 3ie1C1 ILE 220 H 0.01 0.83 0.28 -0.55 8.25 8.81 3ie1C1 ILE 220 HA 0.01 0.31 1.04 -0.75 4.18 4.79 3ie1C1 ILE 220 HB 0.07 0.01 0.08 -0.04 1.89 2.00 3ie1C1 ILE 220 HG12 0.02 0.16 0.02 -0.04 1.49 1.65 3ie1C1 ILE 220 HG13 0.00 -0.06 -0.56 -0.04 1.21 0.54 3ie1C1 ILE 220 HG23 0.08 -0.05 -0.11 -0.04 0.93 0.82 3ie1C1 ILE 220 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.88 3ie1C1 PRO 221 HA 0.01 0.28 0.87 -0.51 4.44 5.09 3ie1C1 PRO 221 HB2 -0.03 0.03 0.13 -0.04 2.28 2.36 3ie1C1 PRO 221 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 3ie1C1 PRO 221 HG2 0.14 -0.06 0.18 -0.04 2.03 2.25 3ie1C1 PRO 221 HG3 0.19 -0.03 -0.04 -0.04 2.03 2.11 3ie1C1 PRO 221 HD2 0.06 0.29 0.23 -0.04 3.68 4.23 3ie1C1 PRO 221 HD3 0.02 0.11 -0.10 -0.04 3.65 3.64 3ie1C1 THR 222 H -0.04 0.55 0.21 -0.55 8.28 8.45 3ie1C1 THR 222 HA -0.08 0.12 0.82 -0.75 4.39 4.50 3ie1C1 THR 222 HB 0.10 -0.25 0.03 -0.04 4.32 4.16 3ie1C1 THR 222 HG23 0.09 0.07 -0.32 -0.04 1.22 1.02 3ie1C1 PHE 223 H 0.25 0.11 0.13 -0.55 8.34 8.28 3ie1C1 PHE 223 HA 0.04 0.15 0.77 -0.75 4.62 4.82 3ie1C1 PHE 223 HB2 0.05 -0.09 0.07 -0.04 3.15 3.14 3ie1C1 PHE 223 HB3 0.04 0.04 0.00 -0.04 3.06 3.10 3ie1C1 PHE 223 HD2 0.05 0.02 0.04 -0.04 7.28 7.35 3ie1C1 PHE 223 HE2 0.06 0.07 -0.02 -0.04 7.38 7.45 3ie1C1 PHE 223 HZ 0.06 0.12 -0.12 -0.04 7.32 7.34 3ie1C1 ALA 224 H 0.16 0.17 0.08 -0.55 8.40 8.26 3ie1C1 ALA 224 HA 0.05 0.15 0.38 -0.75 4.34 4.16 3ie1C1 ALA 224 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 3ie1C1 VAL 225 H 0.14 0.35 -0.92 -0.55 8.24 7.26 3ie1C1 VAL 225 HA 0.07 0.27 0.69 -0.75 4.13 4.41 3ie1C1 VAL 225 HB 0.11 -0.12 0.08 -0.04 2.12 2.14 3ie1C1 VAL 225 HG13 0.08 0.04 0.04 -0.04 0.97 1.08 3ie1C1 VAL 225 HG23 0.12 -0.00 -0.32 -0.04 0.95 0.70 3ie1C1 GLU 226 H 0.06 0.10 0.09 -0.55 8.60 8.30 3ie1C1 GLU 226 HA 0.08 0.15 0.35 -0.75 4.29 4.11 3ie1C1 GLU 226 HB2 -0.07 0.06 0.20 -0.04 2.09 2.25 3ie1C1 GLU 226 HB3 0.00 -0.17 0.24 -0.04 1.99 2.02 3ie1C1 GLU 226 HG2 -0.10 0.16 0.05 -0.04 2.34 2.41 3ie1C1 GLU 226 HG3 -0.02 -0.01 -0.13 -0.04 2.34 2.14 3ie1C1 ARG 227 H 0.10 0.03 0.04 -0.55 8.46 8.07 3ie1C1 ARG 227 HA 0.10 0.12 0.35 -0.75 4.34 4.16 3ie1C1 ARG 227 HB2 0.28 -0.21 0.18 -0.04 1.90 2.12 3ie1C1 ARG 227 HB3 0.19 0.08 0.04 -0.04 1.80 2.06 3ie1C1 ARG 227 HG2 0.33 -0.04 0.06 -0.04 1.67 1.97 3ie1C1 ARG 227 HG3 0.23 0.15 0.05 -0.04 1.67 2.07 3ie1C1 ARG 227 HD2 0.10 0.02 0.10 -0.04 3.22 3.40 3ie1C1 ARG 227 HD3 0.15 -0.14 0.12 -0.04 3.22 3.31 3ie1C1 ALA 228 H 0.08 0.17 -0.13 -0.55 8.40 7.98 3ie1C1 ALA 228 HA 0.04 0.02 0.31 -0.75 4.34 3.95 3ie1C1 ALA 228 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3ie1C1 GLN 229 H -0.21 0.28 -0.03 -0.55 8.47 7.97 3ie1C1 GLN 229 HA -0.32 0.07 0.35 -0.75 4.36 3.70 3ie1C1 GLN 229 HB2 -0.88 0.02 -0.02 -0.04 2.15 1.22 3ie1C1 GLN 229 HB3 -1.46 0.02 0.01 -0.04 2.02 0.56 3ie1C1 GLN 229 HG2 -0.40 0.30 0.07 -0.04 2.40 2.33 3ie1C1 GLN 229 HG3 -1.41 -0.04 -0.13 -0.04 2.39 0.77 3ie1C1 GLN 229 HE21 -0.11 0.44 0.13 -0.04 6.97 7.39 3ie1C1 GLN 229 HE22 -0.13 -0.05 0.03 -0.04 7.69 7.49 3ie1C1 GLU 230 H -0.11 0.43 -0.34 -0.55 8.60 8.04 3ie1C1 GLU 230 HA 0.04 0.02 0.36 -0.75 4.29 3.96 3ie1C1 GLU 230 HB2 -0.02 -0.07 -0.07 -0.04 2.09 1.89 3ie1C1 GLU 230 HB3 0.04 0.09 0.11 -0.04 1.99 2.19 3ie1C1 GLU 230 HG2 -0.04 0.02 -0.19 -0.04 2.34 2.08 3ie1C1 GLU 230 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 3ie1C1 ILE 231 H 0.10 0.74 0.08 -0.55 8.25 8.62 3ie1C1 ILE 231 HA 0.22 -0.06 0.35 -0.75 4.18 3.94 3ie1C1 ILE 231 HB 0.11 0.19 0.14 -0.04 1.89 2.28 3ie1C1 ILE 231 HG12 0.16 0.20 -0.00 -0.04 1.49 1.80 3ie1C1 ILE 231 HG13 0.13 -0.05 -0.07 -0.04 1.21 1.18 3ie1C1 ILE 231 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.87 3ie1C1 ILE 231 HD13 0.28 -0.02 -0.02 -0.04 0.88 1.08 3ie1C1 LEU 232 H 0.12 0.37 -0.33 -0.55 8.37 7.98 3ie1C1 LEU 232 HA 0.16 -0.05 0.27 -0.75 4.35 3.98 3ie1C1 LEU 232 HB2 0.17 0.17 0.14 -0.04 1.64 2.08 3ie1C1 LEU 232 HB3 0.15 -0.01 -0.06 -0.04 1.64 1.68 3ie1C1 LEU 232 HG 0.05 -0.01 -0.01 -0.04 1.64 1.63 3ie1C1 LEU 232 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 3ie1C1 LEU 232 HD23 0.07 -0.03 -0.07 -0.04 0.89 0.82 3ie1C1 TYR 233 H 0.31 0.42 -0.92 -0.55 8.29 7.56 3ie1C1 TYR 233 HA 0.17 0.44 1.09 -0.75 4.56 5.50 3ie1C1 TYR 233 HB2 0.47 0.09 0.07 -0.04 3.06 3.65 3ie1C1 TYR 233 HB3 0.17 -0.13 0.17 -0.04 2.98 3.15 3ie1C1 TYR 233 HD2 -0.26 0.17 -0.05 -0.04 7.15 6.97 3ie1C1 TYR 233 HE2 -0.16 -0.04 -0.06 -0.04 6.85 6.56 3ie1C1 VAL 234 H 0.22 0.28 0.17 -0.55 8.24 8.36 3ie1C1 VAL 234 HA 0.02 0.04 0.28 -0.75 4.13 3.72 3ie1C1 VAL 234 HB -0.10 0.07 0.02 -0.04 2.12 2.08 3ie1C1 VAL 234 HG13 -0.22 0.00 0.07 -0.04 0.97 0.79 3ie1C1 VAL 234 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 3ie1C1 LEU 235 H 0.14 0.03 -1.26 -0.55 8.37 6.73 3ie1C1 LEU 235 HA 0.13 0.22 0.70 -0.75 4.35 4.64 3ie1C1 LEU 235 HB2 0.15 -0.12 0.01 -0.04 1.64 1.64 3ie1C1 LEU 235 HB3 0.11 0.05 -0.07 -0.04 1.64 1.70 3ie1C1 LEU 235 HG 0.18 0.26 -0.11 -0.04 1.64 1.93 3ie1C1 LEU 235 HD13 0.13 -0.00 -0.16 -0.04 0.93 0.86 3ie1C1 LEU 235 HD23 0.30 0.02 -0.20 -0.04 0.89 0.97 3ie1C1 TYR 236 H 0.19 0.24 -0.09 -0.55 8.29 8.07 3ie1C1 TYR 236 HA -0.04 -0.03 0.38 -0.75 4.56 4.11 3ie1C1 TYR 236 HB2 -0.02 -0.07 -0.03 -0.04 3.06 2.90 3ie1C1 TYR 236 HB3 -0.07 0.28 0.01 -0.04 2.98 3.16 3ie1C1 TYR 236 HD2 -0.13 0.02 -0.14 -0.04 7.15 6.86 3ie1C1 TYR 236 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.61 3ie1C1 THR 237 H -0.01 0.23 -0.82 -0.55 8.28 7.13 3ie1C1 THR 237 HA -0.30 0.18 0.85 -0.75 4.39 4.37 3ie1C1 THR 237 HB -0.10 -0.07 0.06 -0.04 4.32 4.17 3ie1C1 THR 237 HG23 -0.62 0.02 -0.08 -0.04 1.22 0.50 3ie1C1 HIS 238 H -0.02 0.56 -0.16 -0.55 8.41 8.25 3ie1C1 HIS 238 HA -0.62 0.11 0.63 -0.75 4.63 3.99 3ie1C1 HIS 238 HB2 -0.06 0.40 0.02 -0.04 3.26 3.57 3ie1C1 HIS 238 HB3 -0.15 -0.06 0.14 -0.04 3.20 3.09 3ie1C1 HIS 238 HD2 -0.04 -0.04 -0.00 -0.04 6.97 6.84 3ie1C1 HIS 238 HE1 -0.01 -0.07 -0.08 -0.04 7.75 7.54 3ie1C1 GLY 239 H -0.11 0.67 0.23 -0.55 8.43 8.67 3ie1C1 GLY 239 HA2 -0.04 0.08 0.47 -0.51 4.01 4.01 3ie1C1 GLY 239 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 3ie1C1 HIS 240 H -0.43 0.06 -0.75 -0.55 8.41 6.74 3ie1C1 HIS 240 HA -0.06 0.13 0.45 -0.75 4.63 4.39 3ie1C1 HIS 240 HB2 -0.09 -0.00 0.10 -0.04 3.26 3.22 3ie1C1 HIS 240 HB3 -0.14 -0.00 -0.04 -0.04 3.20 2.98 3ie1C1 HIS 240 HD2 -0.24 0.04 -0.19 -0.04 6.97 6.53 3ie1C1 HIS 240 HE1 -0.10 -0.04 -0.09 -0.04 7.75 7.49 3ie1C1 ARG 241 H -0.13 0.16 -0.66 -0.55 8.46 7.29 3ie1C1 ARG 241 HA 0.06 0.12 0.60 -0.75 4.34 4.37 3ie1C1 ARG 241 HB2 0.04 -0.05 0.15 -0.04 1.90 2.00 3ie1C1 ARG 241 HB3 0.17 0.00 -0.11 -0.04 1.80 1.82 3ie1C1 ARG 241 HG2 -0.38 0.16 -0.04 -0.04 1.67 1.38 3ie1C1 ARG 241 HG3 -0.05 0.01 -0.07 -0.04 1.67 1.53 3ie1C1 ARG 241 HD2 0.13 -0.04 -0.05 -0.04 3.22 3.22 3ie1C1 ARG 241 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 3ie1C1 LEU 242 H -0.02 0.33 -0.05 -0.55 8.37 8.08 3ie1C1 LEU 242 HA -0.01 0.17 0.86 -0.75 4.35 4.62 3ie1C1 LEU 242 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 3ie1C1 LEU 242 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 3ie1C1 LEU 242 HG -0.03 -0.04 -0.25 -0.04 1.64 1.29 3ie1C1 LEU 242 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 3ie1C1 LEU 242 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 3ie1C1 PRO 243 HA -0.00 0.01 0.40 -0.51 4.44 4.35 3ie1C1 PRO 243 HB2 -0.00 0.11 -0.17 -0.04 2.28 2.18 3ie1C1 PRO 243 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 3ie1C1 PRO 243 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 3ie1C1 PRO 243 HG3 -0.02 -0.00 -0.09 -0.04 2.03 1.88 3ie1C1 PRO 243 HD2 -0.02 0.08 0.12 -0.04 3.68 3.82 3ie1C1 PRO 243 HD3 -0.01 0.13 0.14 -0.04 3.65 3.86 3ie1C1 ARG 244 H 0.00 0.09 0.09 -0.55 8.46 8.09 3ie1C1 ARG 244 HA 0.00 0.11 0.42 -0.75 4.34 4.12 3ie1C1 ARG 244 HB2 0.00 -0.03 0.20 -0.04 1.90 2.03 3ie1C1 ARG 244 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 3ie1C1 ARG 244 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 3ie1C1 ARG 244 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 3ie1C1 ARG 244 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 3ie1C1 ARG 244 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 3ie1C1 ALA 245 H 0.01 0.46 0.26 -0.55 8.40 8.57 3ie1C1 ALA 245 HA 0.02 0.28 0.73 -0.75 4.34 4.61 3ie1C1 ALA 245 HB3 0.02 -0.03 -0.18 -0.04 1.41 1.18 3ie1C1 PRO 246 HA -0.08 0.07 0.63 -0.51 4.44 4.54 3ie1C1 PRO 246 HB2 -0.16 0.00 0.01 -0.04 2.28 2.10 3ie1C1 PRO 246 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 3ie1C1 PRO 246 HG2 0.31 -0.10 0.27 -0.04 2.03 2.46 3ie1C1 PRO 246 HG3 0.18 0.09 0.12 -0.04 2.03 2.39 3ie1C1 PRO 246 HD2 0.06 0.37 0.30 -0.04 3.68 4.38 3ie1C1 PRO 246 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 3ie1C1 ILE 247 H -0.09 0.22 0.03 -0.55 8.25 7.86 3ie1C1 ILE 247 HA 0.05 0.05 0.71 -0.75 4.18 4.24 3ie1C1 ILE 247 HB -0.02 -0.07 -0.10 -0.04 1.89 1.66 3ie1C1 ILE 247 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.33 3ie1C1 ILE 247 HG13 0.01 0.21 -0.03 -0.04 1.21 1.36 3ie1C1 ILE 247 HG23 0.06 -0.04 -0.21 -0.04 0.93 0.70 3ie1C1 ILE 247 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.74 3ie1C1 TYR 248 H 0.22 1.01 0.42 -0.55 8.29 9.39 3ie1C1 TYR 248 HA 0.00 0.20 1.02 -0.75 4.56 5.02 3ie1C1 TYR 248 HB2 -0.06 0.00 0.26 -0.04 3.06 3.22 3ie1C1 TYR 248 HB3 -0.03 -0.08 -0.01 -0.04 2.98 2.82 3ie1C1 TYR 248 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.06 3ie1C1 TYR 248 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 3ie1C1 LEU 249 H 0.02 0.59 0.30 -0.55 8.37 8.74 3ie1C1 LEU 249 HA 0.05 0.01 0.57 -0.75 4.35 4.23 3ie1C1 LEU 249 HB2 0.02 0.02 -0.00 -0.04 1.64 1.63 3ie1C1 LEU 249 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 3ie1C1 LEU 249 HG -0.00 0.05 -0.12 -0.04 1.64 1.52 3ie1C1 LEU 249 HD13 0.01 -0.04 -0.37 -0.04 0.93 0.49 3ie1C1 LEU 249 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 3ie1C1 ASP 250 H 0.06 1.16 0.36 -0.55 8.40 9.43 3ie1C1 ASP 250 HA 0.07 -0.01 0.90 -0.75 4.63 4.84 3ie1C1 ASP 250 HB2 0.08 0.09 0.15 -0.04 2.71 2.98 3ie1C1 ASP 250 HB3 0.10 -0.05 0.43 -0.04 2.70 3.14 3ie1C1 SER 251 H 0.03 0.28 -0.02 -0.55 8.46 8.20 3ie1C1 SER 251 HA 0.01 0.10 0.46 -0.75 4.49 4.31 3ie1C1 SER 251 HB2 0.02 0.26 0.31 -0.04 3.95 4.49 3ie1C1 SER 251 HB3 0.02 -0.02 -0.19 -0.04 3.93 3.70 3ie1C1 PRO 252 HA -0.02 0.14 0.43 -0.51 4.44 4.49 3ie1C1 PRO 252 HB2 -0.00 -0.04 0.11 -0.04 2.28 2.30 3ie1C1 PRO 252 HB3 -0.03 0.08 0.07 -0.04 2.02 2.10 3ie1C1 PRO 252 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 3ie1C1 PRO 252 HG3 -0.04 0.21 0.12 -0.04 2.03 2.29 3ie1C1 PRO 252 HD2 0.00 0.00 0.25 -0.04 3.68 3.90 3ie1C1 PRO 252 HD3 0.00 0.30 0.23 -0.04 3.65 4.14 3ie1C1 MET 253 H 0.01 0.16 -0.00 -0.55 8.47 8.09 3ie1C1 MET 253 HA 0.02 0.15 0.47 -0.75 4.52 4.40 3ie1C1 MET 253 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 3ie1C1 MET 253 HB3 0.03 -0.11 0.15 -0.04 2.03 2.05 3ie1C1 MET 253 HG2 0.04 0.13 -0.08 -0.04 2.63 2.69 3ie1C1 MET 253 HG3 0.03 0.03 0.03 -0.04 2.56 2.61 3ie1C1 MET 253 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 3ie1C1 ALA 254 H 0.02 0.05 -0.19 -0.55 8.40 7.73 3ie1C1 ALA 254 HA -0.00 0.08 0.28 -0.75 4.34 3.94 3ie1C1 ALA 254 HB3 0.01 0.02 -0.07 -0.04 1.41 1.32 3ie1C1 GLY 255 H -0.00 0.11 -1.19 -0.55 8.43 6.80 3ie1C1 GLY 255 HA2 -0.02 0.13 0.72 -0.51 4.01 4.32 3ie1C1 GLY 255 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 3ie1C1 ARG 256 H 0.01 0.44 0.22 -0.55 8.46 8.57 3ie1C1 ARG 256 HA 0.02 0.07 0.53 -0.75 4.34 4.21 3ie1C1 ARG 256 HB2 0.02 0.03 0.26 -0.04 1.90 2.17 3ie1C1 ARG 256 HB3 0.02 -0.02 0.10 -0.04 1.80 1.85 3ie1C1 ARG 256 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 3ie1C1 ARG 256 HG3 0.01 0.09 0.03 -0.04 1.67 1.75 3ie1C1 ARG 256 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 3ie1C1 ARG 256 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 3ie1C1 VAL 257 H 0.00 0.29 -0.40 -0.55 8.24 7.58 3ie1C1 VAL 257 HA 0.09 0.07 0.53 -0.75 4.13 4.06 3ie1C1 VAL 257 HB -0.08 0.11 -0.07 -0.04 2.12 2.04 3ie1C1 VAL 257 HG13 0.13 -0.02 -0.07 -0.04 0.97 0.97 3ie1C1 VAL 257 HG23 0.03 0.12 -0.02 -0.04 0.95 1.04 3ie1C1 LEU 258 H -0.04 0.18 -0.36 -0.55 8.37 7.60 3ie1C1 LEU 258 HA -0.15 0.05 0.38 -0.75 4.35 3.88 3ie1C1 LEU 258 HB2 -0.08 0.04 0.17 -0.04 1.64 1.74 3ie1C1 LEU 258 HB3 -0.01 0.17 0.17 -0.04 1.64 1.93 3ie1C1 LEU 258 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 3ie1C1 LEU 258 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 3ie1C1 LEU 258 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3ie1C1 SER 259 H 0.04 0.28 -0.34 -0.55 8.46 7.89 3ie1C1 SER 259 HA 0.07 0.07 0.40 -0.75 4.49 4.28 3ie1C1 SER 259 HB2 0.05 0.10 0.05 -0.04 3.95 4.10 3ie1C1 SER 259 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 3ie1C1 LEU 260 H 0.11 0.18 -0.40 -0.55 8.37 7.72 3ie1C1 LEU 260 HA 0.09 0.05 0.49 -0.75 4.35 4.23 3ie1C1 LEU 260 HB2 0.08 0.16 0.15 -0.04 1.64 2.00 3ie1C1 LEU 260 HB3 0.14 -0.00 0.01 -0.04 1.64 1.75 3ie1C1 LEU 260 HG 0.03 -0.05 -0.03 -0.04 1.64 1.55 3ie1C1 LEU 260 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 3ie1C1 LEU 260 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3ie1C1 TYR 261 H 0.36 0.60 -0.16 -0.55 8.29 8.53 3ie1C1 TYR 261 HA 0.22 -0.10 0.26 -0.75 4.56 4.18 3ie1C1 TYR 261 HB2 0.10 0.17 0.13 -0.04 3.06 3.42 3ie1C1 TYR 261 HB3 0.25 0.00 -0.14 -0.04 2.98 3.05 3ie1C1 TYR 261 HD2 -0.14 0.09 -0.06 -0.04 7.15 7.00 3ie1C1 TYR 261 HE2 -0.36 -0.06 -0.12 -0.04 6.85 6.27 3ie1C1 PRO 262 HA 0.36 0.05 0.38 -0.51 4.44 4.73 3ie1C1 PRO 262 HB2 0.18 0.02 0.02 -0.04 2.28 2.46 3ie1C1 PRO 262 HB3 0.31 -0.01 0.02 -0.04 2.02 2.30 3ie1C1 PRO 262 HG2 0.18 0.04 0.03 -0.04 2.03 2.24 3ie1C1 PRO 262 HG3 0.31 -0.03 -0.00 -0.04 2.03 2.27 3ie1C1 PRO 262 HD2 0.20 0.34 -0.50 -0.04 3.68 3.68 3ie1C1 PRO 262 HD3 0.31 0.29 -0.02 -0.04 3.65 4.19 3ie1C1 ARG 263 H 0.12 0.34 -0.17 -0.55 8.46 8.20 3ie1C1 ARG 263 HA 0.05 0.03 0.39 -0.75 4.34 4.05 3ie1C1 ARG 263 HB2 0.06 0.15 0.09 -0.04 1.90 2.16 3ie1C1 ARG 263 HB3 0.04 -0.08 0.06 -0.04 1.80 1.79 3ie1C1 ARG 263 HG2 0.05 -0.03 0.04 -0.04 1.67 1.70 3ie1C1 ARG 263 HG3 0.07 0.10 0.08 -0.04 1.67 1.87 3ie1C1 ARG 263 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 3ie1C1 ARG 263 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 3ie1C1 LEU 264 H 0.09 0.45 -0.63 -0.55 8.37 7.73 3ie1C1 LEU 264 HA 0.15 0.04 0.68 -0.75 4.35 4.47 3ie1C1 LEU 264 HB2 -0.07 0.22 0.07 -0.04 1.64 1.82 3ie1C1 LEU 264 HB3 -0.14 -0.16 0.16 -0.04 1.64 1.46 3ie1C1 LEU 264 HG -0.20 -0.16 -0.03 -0.04 1.64 1.22 3ie1C1 LEU 264 HD13 0.00 0.11 -0.27 -0.04 0.93 0.73 3ie1C1 LEU 264 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 3ie1C1 VAL 265 H -0.06 0.32 -0.54 -0.55 8.24 7.42 3ie1C1 VAL 265 HA -0.29 0.10 0.29 -0.75 4.13 3.48 3ie1C1 VAL 265 HB -0.30 0.16 0.11 -0.04 2.12 2.05 3ie1C1 VAL 265 HG13 -0.09 -0.04 0.05 -0.04 0.97 0.84 3ie1C1 VAL 265 HG23 -0.19 -0.00 -0.17 -0.04 0.95 0.54 3ie1C1 ARG 266 H -0.17 0.10 -0.11 -0.55 8.46 7.73 3ie1C1 ARG 266 HA -0.11 0.13 0.41 -0.75 4.34 4.01 3ie1C1 ARG 266 HB2 -0.26 0.01 0.02 -0.04 1.90 1.62 3ie1C1 ARG 266 HB3 -0.17 0.03 0.07 -0.04 1.80 1.70 3ie1C1 ARG 266 HG2 -0.26 -0.02 0.04 -0.04 1.67 1.39 3ie1C1 ARG 266 HG3 -0.75 -0.04 -0.08 -0.04 1.67 0.76 3ie1C1 ARG 266 HD2 -0.29 -0.01 -0.02 -0.04 3.22 2.86 3ie1C1 ARG 266 HD3 -0.17 0.04 0.01 -0.04 3.22 3.06 3ie1C1 TYR 267 H -0.25 0.24 -0.41 -0.55 8.29 7.32 3ie1C1 TYR 267 HA -0.20 0.02 0.43 -0.75 4.56 4.06 3ie1C1 TYR 267 HB2 -0.64 0.30 0.10 -0.04 3.06 2.78 3ie1C1 TYR 267 HB3 -0.49 -0.22 0.21 -0.04 2.98 2.43 3ie1C1 TYR 267 HD2 -0.13 0.05 0.05 -0.04 7.15 7.07 3ie1C1 TYR 267 HE2 -0.13 0.06 0.03 -0.04 6.85 6.77 3ie1C1 PHE 268 H -0.04 0.25 -0.81 -0.55 8.34 7.19 3ie1C1 PHE 268 HA -0.04 0.09 0.96 -0.75 4.62 4.87 3ie1C1 PHE 268 HB2 -0.05 0.15 -0.03 -0.04 3.15 3.17 3ie1C1 PHE 268 HB3 -0.01 -0.06 0.20 -0.04 3.06 3.16 3ie1C1 PHE 268 HD2 -0.08 0.18 -0.03 -0.04 7.28 7.31 3ie1C1 PHE 268 HE2 -0.26 0.02 -0.18 -0.04 7.38 6.92 3ie1C1 PHE 268 HZ -1.39 -0.09 -0.06 -0.04 7.32 5.74 3ie1C1 SER 269 H 0.16 0.35 0.04 -0.55 8.46 8.47 3ie1C1 SER 269 HA 0.01 0.12 0.46 -0.75 4.49 4.32 3ie1C1 SER 269 HB2 0.01 -0.08 -0.05 -0.04 3.95 3.79 3ie1C1 SER 269 HB3 0.01 0.08 -0.56 -0.04 3.93 3.41 3ie1C1 GLU 270 H 0.01 0.15 0.10 -0.55 8.60 8.32 3ie1C1 GLU 270 HA 0.02 0.11 0.33 -0.75 4.29 3.99 3ie1C1 GLU 270 HB2 0.02 -0.08 0.12 -0.04 2.09 2.11 3ie1C1 GLU 270 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 3ie1C1 GLU 270 HG2 -0.00 -0.02 0.13 -0.04 2.34 2.41 3ie1C1 GLU 270 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3ie1C1 GLU 271 H 0.03 0.07 -0.22 -0.55 8.60 7.93 3ie1C1 GLU 271 HA 0.05 0.05 0.34 -0.75 4.29 3.98 3ie1C1 GLU 271 HB2 0.07 0.00 0.10 -0.04 2.09 2.22 3ie1C1 GLU 271 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 3ie1C1 GLU 271 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.17 3ie1C1 GLU 271 HG3 0.19 -0.02 -0.01 -0.04 2.34 2.47 3ie1C1 VAL 272 H -0.06 0.12 -0.09 -0.55 8.24 7.65 3ie1C1 VAL 272 HA -0.32 -0.00 0.30 -0.75 4.13 3.36 3ie1C1 VAL 272 HB 0.04 0.06 0.06 -0.04 2.12 2.23 3ie1C1 VAL 272 HG13 -0.33 0.00 -0.00 -0.04 0.97 0.60 3ie1C1 VAL 272 HG23 -0.27 0.05 0.18 -0.04 0.95 0.88 3ie1C1 GLN 273 H 0.03 0.49 -0.64 -0.55 8.47 7.81 3ie1C1 GLN 273 HA 0.17 0.10 0.74 -0.75 4.36 4.62 3ie1C1 GLN 273 HB2 0.04 0.11 0.05 -0.04 2.15 2.31 3ie1C1 GLN 273 HB3 0.04 -0.10 0.04 -0.04 2.02 1.96 3ie1C1 GLN 273 HG2 -0.06 0.00 -0.11 -0.04 2.40 2.19 3ie1C1 GLN 273 HG3 0.06 0.02 -0.19 -0.04 2.39 2.24 3ie1C1 GLN 273 HE21 -0.05 -0.07 -0.07 -0.04 6.97 6.73 3ie1C1 GLN 273 HE22 -0.04 -0.02 -0.12 -0.04 7.69 7.47 3ie1C1 ALA 274 H 0.06 1.02 0.22 -0.55 8.40 9.15 3ie1C1 ALA 274 HA 0.11 0.03 0.57 -0.75 4.34 4.29 3ie1C1 ALA 274 HB3 0.17 -0.01 0.14 -0.04 1.41 1.68 3ie1C1 HIS 275 H 0.23 0.31 -0.02 -0.55 8.41 8.38 3ie1C1 HIS 275 HA 0.03 0.04 0.32 -0.75 4.63 4.27 3ie1C1 HIS 275 HB2 -0.04 0.12 0.02 -0.04 3.26 3.32 3ie1C1 HIS 275 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 3ie1C1 HIS 275 HD2 0.05 0.03 0.00 -0.04 6.97 7.01 3ie1C1 HIS 275 HE1 0.07 -0.05 -0.05 -0.04 7.75 7.67 3ie1C1 PHE 276 H 0.26 0.07 -0.81 -0.55 8.34 7.31 3ie1C1 PHE 276 HA 0.02 0.03 0.43 -0.75 4.62 4.35 3ie1C1 PHE 276 HB2 0.01 0.03 0.20 -0.04 3.15 3.34 3ie1C1 PHE 276 HB3 0.03 -0.03 -0.06 -0.04 3.06 2.96 3ie1C1 PHE 276 HD2 -0.04 0.27 0.06 -0.04 7.28 7.53 3ie1C1 PHE 276 HE2 -0.07 -0.05 -0.05 -0.04 7.38 7.18 3ie1C1 PHE 276 HZ 0.12 -0.05 -0.17 -0.04 7.32 7.18 3ie1C1 LEU 277 H 0.18 0.46 -0.12 -0.55 8.37 8.35 3ie1C1 LEU 277 HA 0.10 -0.02 0.45 -0.75 4.35 4.14 3ie1C1 LEU 277 HB2 0.09 0.08 0.23 -0.04 1.64 2.00 3ie1C1 LEU 277 HB3 0.09 0.13 0.23 -0.04 1.64 2.05 3ie1C1 LEU 277 HG 0.05 -0.01 -0.07 -0.04 1.64 1.57 3ie1C1 LEU 277 HD13 0.05 -0.02 0.09 -0.04 0.93 1.01 3ie1C1 LEU 277 HD23 0.04 -0.02 0.01 -0.04 0.89 0.89 3ie1C1 GLN 278 H 0.09 0.38 -0.48 -0.55 8.47 7.92 3ie1C1 GLN 278 HA 0.04 0.07 0.56 -0.75 4.36 4.28 3ie1C1 GLN 278 HB2 0.03 0.06 0.06 -0.04 2.15 2.27 3ie1C1 GLN 278 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 3ie1C1 GLN 278 HG2 0.08 0.38 0.01 -0.04 2.40 2.82 3ie1C1 GLN 278 HG3 0.03 -0.08 -0.04 -0.04 2.39 2.25 3ie1C1 GLN 278 HE21 0.03 -0.03 -0.09 -0.04 6.97 6.83 3ie1C1 GLN 278 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 3ie1C1 GLY 279 H 0.06 0.35 -0.86 -0.55 8.43 7.44 3ie1C1 GLY 279 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 3ie1C1 GLY 279 HA3 0.02 -0.07 0.30 -0.51 4.01 3.76 3ie1C1 LYS 280 H -0.08 0.37 -0.07 -0.55 8.42 8.09 3ie1C1 LYS 280 HA -0.12 0.04 0.84 -0.75 4.32 4.33 3ie1C1 LYS 280 HB2 0.02 0.08 0.06 -0.04 1.87 1.99 3ie1C1 LYS 280 HB3 0.06 -0.08 -0.09 -0.04 1.79 1.64 3ie1C1 LYS 280 HG2 0.01 0.07 -0.11 -0.04 1.46 1.39 3ie1C1 LYS 280 HG3 0.01 0.46 -0.26 -0.04 1.46 1.63 3ie1C1 LYS 280 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.61 3ie1C1 LYS 280 HD3 0.06 -0.07 -0.03 -0.04 1.68 1.59 3ie1C1 LYS 280 HE2 0.26 -0.00 -0.04 -0.04 2.99 3.17 3ie1C1 LYS 280 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 3ie1C1 ASN 281 H -0.28 0.16 0.03 -0.55 8.53 7.89 3ie1C1 ASN 281 HA -0.85 0.12 0.39 -0.75 4.76 3.67 3ie1C1 ASN 281 HB2 -0.20 0.04 0.08 -0.04 2.88 2.76 3ie1C1 ASN 281 HB3 -0.23 0.03 0.18 -0.04 2.79 2.73 3ie1C1 ASN 281 HD21 0.12 0.05 -0.07 -0.04 7.03 7.09 3ie1C1 ASN 281 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 3ie1C1 PRO 282 HA -0.94 0.07 0.29 -0.51 4.44 3.35 3ie1C1 PRO 282 HB2 0.15 -0.04 0.14 -0.04 2.28 2.48 3ie1C1 PRO 282 HB3 0.26 -0.00 0.09 -0.04 2.02 2.32 3ie1C1 PRO 282 HG2 -1.01 -0.01 -0.07 -0.04 2.03 0.91 3ie1C1 PRO 282 HG3 -0.27 0.11 0.11 -0.04 2.03 1.95 3ie1C1 PRO 282 HD2 -1.15 -0.02 0.17 -0.04 3.68 2.64 3ie1C1 PRO 282 HD3 -0.65 0.46 0.21 -0.04 3.65 3.63 3ie1C1 PHE 283 H -0.31 0.06 -1.15 -0.55 8.34 6.38 3ie1C1 PHE 283 HA 0.04 0.63 0.92 -0.75 4.62 5.45 3ie1C1 PHE 283 HB2 -0.05 -0.06 -0.04 -0.04 3.15 2.95 3ie1C1 PHE 283 HB3 -0.06 -0.04 0.18 -0.04 3.06 3.10 3ie1C1 PHE 283 HD2 0.14 0.06 -0.19 -0.04 7.28 7.25 3ie1C1 PHE 283 HE2 -0.42 -0.05 -0.10 -0.04 7.38 6.77 3ie1C1 PHE 283 HZ -0.38 -0.06 -0.06 -0.04 7.32 6.78 3ie1C1 ARG 284 H -0.35 0.33 -0.03 -0.55 8.46 7.85 3ie1C1 ARG 284 HA 0.00 0.13 0.83 -0.75 4.34 4.55 3ie1C1 ARG 284 HB2 -0.16 0.04 0.19 -0.04 1.90 1.92 3ie1C1 ARG 284 HB3 -0.05 -0.01 0.16 -0.04 1.80 1.86 3ie1C1 ARG 284 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 3ie1C1 ARG 284 HG3 -0.03 -0.08 -0.38 -0.04 1.67 1.14 3ie1C1 ARG 284 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3ie1C1 ARG 284 HD3 -0.06 -0.04 0.01 -0.04 3.22 3.09 3ie1C1 PRO 285 HA 0.31 0.06 0.45 -0.51 4.44 4.76 3ie1C1 PRO 285 HB2 0.10 0.16 -0.11 -0.04 2.28 2.39 3ie1C1 PRO 285 HB3 0.19 -0.18 0.04 -0.04 2.02 2.03 3ie1C1 PRO 285 HG2 0.07 0.03 -0.07 -0.04 2.03 2.03 3ie1C1 PRO 285 HG3 0.12 -0.03 -0.05 -0.04 2.03 2.03 3ie1C1 PRO 285 HD2 0.07 0.16 -0.04 -0.04 3.68 3.83 3ie1C1 PRO 285 HD3 0.13 0.37 -0.04 -0.04 3.65 4.07 3ie1C1 ALA 286 H 0.09 0.09 0.14 -0.55 8.40 8.17 3ie1C1 ALA 286 HA 0.03 0.03 0.45 -0.75 4.34 4.10 3ie1C1 ALA 286 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 3ie1C1 GLY 287 H -0.01 0.14 0.20 -0.55 8.43 8.21 3ie1C1 GLY 287 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.79 3ie1C1 GLY 287 HA3 -0.03 0.23 0.82 -0.51 4.01 4.52 3ie1C1 LEU 288 H -0.01 0.48 -0.19 -0.55 8.37 8.11 3ie1C1 LEU 288 HA -0.05 0.13 0.45 -0.75 4.35 4.12 3ie1C1 LEU 288 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 3ie1C1 LEU 288 HB3 0.00 0.15 0.05 -0.04 1.64 1.80 3ie1C1 LEU 288 HG -0.02 -0.06 -0.43 -0.04 1.64 1.10 3ie1C1 LEU 288 HD13 0.00 -0.09 -0.02 -0.04 0.93 0.79 3ie1C1 LEU 288 HD23 0.01 -0.00 0.07 -0.04 0.89 0.93 3ie1C1 GLU 289 H -0.07 0.16 0.30 -0.55 8.60 8.44 3ie1C1 GLU 289 HA -0.04 0.02 0.57 -0.75 4.29 4.08 3ie1C1 GLU 289 HB2 -0.15 0.21 -0.24 -0.04 2.09 1.87 3ie1C1 GLU 289 HB3 -0.23 -0.01 -0.01 -0.04 1.99 1.70 3ie1C1 GLU 289 HG2 -0.05 -0.00 -0.03 -0.04 2.34 2.22 3ie1C1 GLU 289 HG3 -0.01 -0.02 -0.23 -0.04 2.34 2.04 3ie1C1 VAL 290 H -0.01 0.15 0.14 -0.55 8.24 7.97 3ie1C1 VAL 290 HA 0.01 0.28 0.71 -0.75 4.13 4.38 3ie1C1 VAL 290 HB -0.00 -0.03 0.17 -0.04 2.12 2.21 3ie1C1 VAL 290 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 3ie1C1 VAL 290 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 3ie1C1 VAL 291 H 0.05 0.99 0.40 -0.55 8.24 9.13 3ie1C1 VAL 291 HA 0.08 0.08 0.43 -0.75 4.13 3.97 3ie1C1 VAL 291 HB 0.08 -0.23 0.28 -0.04 2.12 2.21 3ie1C1 VAL 291 HG13 0.10 0.01 -0.28 -0.04 0.97 0.76 3ie1C1 VAL 291 HG23 0.17 0.08 -0.29 -0.04 0.95 0.87 3ie1C1 GLU 292 H -0.02 0.34 0.12 -0.55 8.60 8.50 3ie1C1 GLU 292 HA -0.14 -0.00 0.28 -0.75 4.29 3.67 3ie1C1 GLU 292 HB2 -0.56 -0.13 0.25 -0.04 2.09 1.60 3ie1C1 GLU 292 HB3 -0.80 -0.01 0.13 -0.04 1.99 1.27 3ie1C1 GLU 292 HG2 -0.06 0.25 0.13 -0.04 2.34 2.62 3ie1C1 GLU 292 HG3 -0.09 0.01 0.08 -0.04 2.34 2.30 3ie1C1 HIS 293 H -0.85 0.10 0.11 -0.55 8.41 7.23 3ie1C1 HIS 293 HA 0.03 0.12 0.54 -0.75 4.63 4.56 3ie1C1 HIS 293 HB2 0.03 -0.14 0.03 -0.04 3.26 3.14 3ie1C1 HIS 293 HB3 0.03 0.07 0.14 -0.04 3.20 3.39 3ie1C1 HIS 293 HD2 0.02 0.05 0.04 -0.04 6.97 7.03 3ie1C1 HIS 293 HE1 0.03 0.08 0.07 -0.04 7.75 7.88 3ie1C1 THR 294 H 0.11 0.19 0.18 -0.55 8.28 8.21 3ie1C1 THR 294 HA 0.09 0.13 0.33 -0.75 4.39 4.19 3ie1C1 THR 294 HB 0.07 0.02 0.05 -0.04 4.32 4.43 3ie1C1 THR 294 HG23 0.09 0.01 0.03 -0.04 1.22 1.31 3ie1C1 GLU 295 H 0.11 0.03 -0.48 -0.55 8.60 7.72 3ie1C1 GLU 295 HA 0.04 0.09 0.36 -0.75 4.29 4.02 3ie1C1 GLU 295 HB2 0.01 0.10 -0.02 -0.04 2.09 2.14 3ie1C1 GLU 295 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3ie1C1 GLU 295 HG2 0.15 -0.16 -0.07 -0.04 2.34 2.21 3ie1C1 GLU 295 HG3 0.09 0.03 -0.00 -0.04 2.34 2.43 3ie1C1 ALA 296 H 0.13 0.25 -0.14 -0.55 8.40 8.10 3ie1C1 ALA 296 HA 0.07 0.15 0.50 -0.75 4.34 4.30 3ie1C1 ALA 296 HB3 0.13 0.02 0.02 -0.04 1.41 1.53 3ie1C1 SER 297 H 0.10 0.11 -0.76 -0.55 8.46 7.37 3ie1C1 SER 297 HA 0.12 0.15 0.48 -0.75 4.49 4.49 3ie1C1 SER 297 HB2 0.11 0.04 -0.09 -0.04 3.95 3.97 3ie1C1 SER 297 HB3 0.11 0.04 0.25 -0.04 3.93 4.28 3ie1C1 LYS 298 H 0.08 0.74 0.16 -0.55 8.42 8.84 3ie1C1 LYS 298 HA 0.07 0.01 0.41 -0.75 4.32 4.06 3ie1C1 LYS 298 HB2 0.02 0.10 0.07 -0.04 1.87 2.02 3ie1C1 LYS 298 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 3ie1C1 LYS 298 HG2 0.05 0.04 0.07 -0.04 1.46 1.58 3ie1C1 LYS 298 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 3ie1C1 LYS 298 HD2 -0.09 0.04 0.04 -0.04 1.69 1.64 3ie1C1 LYS 298 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3ie1C1 LYS 298 HE2 -0.48 -0.02 -0.01 -0.04 2.99 2.45 3ie1C1 LYS 298 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.94 3ie1C1 ALA 299 H 0.04 0.12 -0.93 -0.55 8.40 7.09 3ie1C1 ALA 299 HA -0.01 0.04 0.40 -0.75 4.34 4.02 3ie1C1 ALA 299 HB3 0.01 0.07 0.06 -0.04 1.41 1.52 3ie1C1 LEU 300 H 0.05 0.21 -0.81 -0.55 8.37 7.27 3ie1C1 LEU 300 HA -0.18 0.22 0.92 -0.75 4.35 4.56 3ie1C1 LEU 300 HB2 0.07 0.12 0.07 -0.04 1.64 1.87 3ie1C1 LEU 300 HB3 -0.31 -0.02 -0.02 -0.04 1.64 1.25 3ie1C1 LEU 300 HG -0.16 0.12 -0.09 -0.04 1.64 1.47 3ie1C1 LEU 300 HD13 -0.24 -0.04 -0.01 -0.04 0.93 0.60 3ie1C1 LEU 300 HD23 -1.08 0.02 -0.04 -0.04 0.89 -0.25 3ie1C1 ASN 301 H 0.08 0.17 0.02 -0.55 8.53 8.26 3ie1C1 ASN 301 HA 0.15 0.12 0.43 -0.75 4.76 4.71 3ie1C1 ASN 301 HB2 -0.06 0.04 0.06 -0.04 2.88 2.88 3ie1C1 ASN 301 HB3 0.05 0.01 0.11 -0.04 2.79 2.91 3ie1C1 ASN 301 HD21 0.06 -0.14 -0.03 -0.04 7.03 6.88 3ie1C1 ASN 301 HD22 0.01 0.10 0.13 -0.04 7.74 7.94 3ie1C1 ARG 302 H -0.03 -0.09 -0.46 -0.55 8.46 7.33 3ie1C1 ARG 302 HA -0.04 0.21 0.81 -0.75 4.34 4.57 3ie1C1 ARG 302 HB2 -0.04 -0.02 -0.02 -0.04 1.90 1.78 3ie1C1 ARG 302 HB3 -0.07 -0.05 -0.09 -0.04 1.80 1.55 3ie1C1 ARG 302 HG2 -0.03 -0.06 -0.06 -0.04 1.67 1.47 3ie1C1 ARG 302 HG3 -0.03 0.08 -0.27 -0.04 1.67 1.41 3ie1C1 ARG 302 HD2 -0.04 -0.02 -0.06 -0.04 3.22 3.06 3ie1C1 ARG 302 HD3 -0.02 -0.03 -0.06 -0.04 3.22 3.07 3ie1C1 ALA 303 H -0.05 -0.10 -0.34 -0.55 8.40 7.36 3ie1C1 ALA 303 HA -0.03 -0.02 0.37 -0.75 4.34 3.90 3ie1C1 ALA 303 HB3 -0.10 0.12 0.16 -0.04 1.41 1.55 3ie1C1 PRO 304 HA -0.01 0.02 0.58 -0.51 4.44 4.53 3ie1C1 PRO 304 HB2 0.00 0.12 0.05 -0.04 2.28 2.41 3ie1C1 PRO 304 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.07 3ie1C1 PRO 304 HG2 0.01 0.06 0.16 -0.04 2.03 2.22 3ie1C1 PRO 304 HG3 0.00 -0.06 0.10 -0.04 2.03 2.04 3ie1C1 PRO 304 HD2 -0.00 0.02 0.23 -0.04 3.68 3.88 3ie1C1 PRO 304 HD3 -0.01 0.10 0.20 -0.04 3.65 3.89 3ie1C1 GLY 305 H -0.01 0.06 0.15 -0.55 8.43 8.08 3ie1C1 GLY 305 HA2 0.01 0.11 0.15 -0.51 4.01 3.77 3ie1C1 GLY 305 HA3 -0.00 0.07 0.22 -0.51 4.01 3.78 3ie1C1 PRO 306 HA 0.00 0.10 -0.14 -0.51 4.44 3.89 3ie1C1 PRO 306 HB2 0.00 -0.08 0.05 -0.04 2.28 2.21 3ie1C1 PRO 306 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.04 3ie1C1 PRO 306 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 3ie1C1 PRO 306 HG3 0.00 0.23 0.16 -0.04 2.03 2.38 3ie1C1 PRO 306 HD2 0.01 0.10 0.39 -0.04 3.68 4.13 3ie1C1 PRO 306 HD3 0.00 -0.07 0.21 -0.04 3.65 3.75 3ie1C1 MET 307 H 0.01 0.27 0.16 -0.55 8.47 8.37 3ie1C1 MET 307 HA 0.08 0.08 0.45 -0.75 4.52 4.37 3ie1C1 MET 307 HB2 0.22 0.15 0.09 -0.04 2.15 2.56 3ie1C1 MET 307 HB3 0.10 0.22 -0.15 -0.04 2.03 2.16 3ie1C1 MET 307 HG2 -0.02 -0.07 -0.20 -0.04 2.63 2.30 3ie1C1 MET 307 HG3 -0.02 -0.15 -0.23 -0.04 2.56 2.12 3ie1C1 MET 307 HE3 -0.09 0.07 -0.40 -0.04 2.10 1.64 3ie1C1 VAL 308 H 0.11 0.51 0.04 -0.55 8.24 8.35 3ie1C1 VAL 308 HA 0.02 0.13 0.96 -0.75 4.13 4.49 3ie1C1 VAL 308 HB 0.07 -0.11 0.09 -0.04 2.12 2.13 3ie1C1 VAL 308 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 3ie1C1 VAL 308 HG23 0.03 0.02 -0.17 -0.04 0.95 0.78 3ie1C1 VAL 309 H 0.00 1.03 0.40 -0.55 8.24 9.12 3ie1C1 VAL 309 HA 0.01 0.15 1.02 -0.75 4.13 4.55 3ie1C1 VAL 309 HB -0.06 -0.04 0.31 -0.04 2.12 2.29 3ie1C1 VAL 309 HG13 -0.29 -0.03 -0.12 -0.04 0.97 0.49 3ie1C1 VAL 309 HG23 -0.14 0.02 -0.10 -0.04 0.95 0.69 3ie1C1 LEU 310 H 0.05 0.84 0.43 -0.55 8.37 9.14 3ie1C1 LEU 310 HA 0.04 0.49 1.06 -0.75 4.35 5.20 3ie1C1 LEU 310 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 3ie1C1 LEU 310 HB3 0.05 -0.14 0.01 -0.04 1.64 1.52 3ie1C1 LEU 310 HG 0.08 0.01 -0.31 -0.04 1.64 1.38 3ie1C1 LEU 310 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 3ie1C1 LEU 310 HD23 0.09 0.04 -0.02 -0.04 0.89 0.95 3ie1C1 ALA 311 H 0.03 0.31 0.36 -0.55 8.40 8.56 3ie1C1 ALA 311 HA 0.03 0.09 0.47 -0.75 4.34 4.18 3ie1C1 ALA 311 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 3ie1C1 GLY 312 H -0.00 0.19 0.28 -0.55 8.43 8.35 3ie1C1 GLY 312 HA2 -0.12 0.52 0.89 -0.51 4.01 4.80 3ie1C1 GLY 312 HA3 -0.05 -0.18 0.41 -0.51 4.01 3.68 3ie1C1 SER 313 H -0.07 0.29 0.12 -0.55 8.46 8.26 3ie1C1 SER 313 HA -0.14 0.05 0.34 -0.75 4.49 3.99 3ie1C1 SER 313 HB2 -0.11 -0.33 0.18 -0.04 3.95 3.65 3ie1C1 SER 313 HB3 -0.04 0.17 -0.02 -0.04 3.93 4.00 3ie1C1 GLY 314 H -0.57 -0.01 0.13 -0.55 8.43 7.43 3ie1C1 GLY 314 HA2 -0.31 0.39 0.58 -0.51 4.01 4.16 3ie1C1 GLY 314 HA3 -1.21 -0.04 0.08 -0.51 4.01 2.33 3ie1C1 MET 315 H -0.17 -0.15 0.14 -0.55 8.47 7.74 3ie1C1 MET 315 HA -0.02 0.37 0.76 -0.75 4.52 4.87 3ie1C1 MET 315 HB2 0.06 -0.07 0.06 -0.04 2.15 2.16 3ie1C1 MET 315 HB3 0.09 0.13 0.19 -0.04 2.03 2.40 3ie1C1 MET 315 HG2 0.35 0.13 -0.00 -0.04 2.63 3.07 3ie1C1 MET 315 HG3 0.31 -0.19 -0.10 -0.04 2.56 2.53 3ie1C1 MET 315 HE3 0.11 -0.06 0.08 -0.04 2.10 2.18 3ie1C1 LEU 316 H -0.08 0.04 -0.36 -0.55 8.37 7.42 3ie1C1 LEU 316 HA -0.01 0.11 0.13 -0.75 4.35 3.82 3ie1C1 LEU 316 HB2 -0.02 0.14 0.07 -0.04 1.64 1.79 3ie1C1 LEU 316 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 3ie1C1 LEU 316 HG -0.01 -0.01 -0.58 -0.04 1.64 1.00 3ie1C1 LEU 316 HD13 0.26 0.00 -0.28 -0.04 0.93 0.87 3ie1C1 LEU 316 HD23 0.17 0.02 -0.19 -0.04 0.89 0.86 3ie1C1 ALA 317 H -0.02 -0.19 -0.39 -0.55 8.40 7.26 3ie1C1 ALA 317 HA 0.01 0.17 0.42 -0.75 4.34 4.18 3ie1C1 ALA 317 HB3 0.04 -0.00 0.12 -0.04 1.41 1.52 3ie1C1 GLY 318 H -0.02 0.44 -0.74 -0.55 8.43 7.57 3ie1C1 GLY 318 HA2 -0.02 0.07 0.31 -0.51 4.01 3.85 3ie1C1 GLY 318 HA3 -0.01 0.17 0.73 -0.51 4.01 4.39 3ie1C1 GLY 319 H -0.04 0.19 0.19 -0.55 8.43 8.22 3ie1C1 GLY 319 HA2 -0.06 0.11 0.36 -0.51 4.01 3.91 3ie1C1 GLY 319 HA3 -0.06 0.05 0.69 -0.51 4.01 4.18 3ie1C1 ARG 320 H -0.10 0.23 0.18 -0.55 8.46 8.22 3ie1C1 ARG 320 HA -0.55 0.09 0.62 -0.75 4.34 3.75 3ie1C1 ARG 320 HB2 -0.10 -0.06 0.14 -0.04 1.90 1.85 3ie1C1 ARG 320 HB3 -0.06 0.11 0.21 -0.04 1.80 2.02 3ie1C1 ARG 320 HG2 -0.06 0.05 0.18 -0.04 1.67 1.81 3ie1C1 ARG 320 HG3 -0.14 -0.03 0.07 -0.04 1.67 1.54 3ie1C1 ARG 320 HD2 0.04 0.07 0.01 -0.04 3.22 3.30 3ie1C1 ARG 320 HD3 0.07 -0.01 -0.00 -0.04 3.22 3.24 3ie1C1 ILE 321 H -0.17 0.07 -0.65 -0.55 8.25 6.95 3ie1C1 ILE 321 HA 0.01 0.31 0.85 -0.75 4.18 4.59 3ie1C1 ILE 321 HB -0.03 0.15 -0.64 -0.04 1.89 1.33 3ie1C1 ILE 321 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 3ie1C1 ILE 321 HG13 0.03 -0.05 -0.21 -0.04 1.21 0.93 3ie1C1 ILE 321 HG23 -0.05 -0.01 -0.27 -0.04 0.93 0.56 3ie1C1 ILE 321 HD13 0.08 0.04 -0.10 -0.04 0.88 0.86 3ie1C1 LEU 322 H -0.15 0.16 -0.07 -0.55 8.37 7.76 3ie1C1 LEU 322 HA -0.03 0.16 0.42 -0.75 4.35 4.14 3ie1C1 LEU 322 HB2 -0.02 0.07 -0.02 -0.04 1.64 1.63 3ie1C1 LEU 322 HB3 -0.01 0.04 0.03 -0.04 1.64 1.65 3ie1C1 LEU 322 HG -0.05 -0.07 -0.08 -0.04 1.64 1.40 3ie1C1 LEU 322 HD13 -0.01 0.01 0.05 -0.04 0.93 0.94 3ie1C1 LEU 322 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.81 3ie1C1 HIS 323 H -0.21 0.08 -0.53 -0.55 8.41 7.21 3ie1C1 HIS 323 HA -0.15 0.15 0.46 -0.75 4.63 4.33 3ie1C1 HIS 323 HB2 -0.53 0.07 -0.12 -0.04 3.26 2.64 3ie1C1 HIS 323 HB3 -0.16 0.08 -0.06 -0.04 3.20 3.01 3ie1C1 HIS 323 HD2 -0.09 0.03 -0.05 -0.04 6.97 6.81 3ie1C1 HIS 323 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 3ie1C1 HIS 324 H -0.20 0.18 -0.38 -0.55 8.41 7.46 3ie1C1 HIS 324 HA 0.06 0.21 0.43 -0.75 4.63 4.58 3ie1C1 HIS 324 HB2 0.00 0.07 -0.06 -0.04 3.26 3.22 3ie1C1 HIS 324 HB3 0.00 0.09 0.00 -0.04 3.20 3.25 3ie1C1 HIS 324 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 3ie1C1 HIS 324 HE1 0.03 0.18 -0.07 -0.04 7.75 7.84 3ie1C1 LEU 325 H -0.02 0.07 -0.72 -0.55 8.37 7.15 3ie1C1 LEU 325 HA -0.01 0.19 0.76 -0.75 4.35 4.54 3ie1C1 LEU 325 HB2 -0.02 -0.05 0.01 -0.04 1.64 1.54 3ie1C1 LEU 325 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.52 3ie1C1 LEU 325 HG -0.02 0.04 -0.06 -0.04 1.64 1.56 3ie1C1 LEU 325 HD13 0.03 0.05 -0.26 -0.04 0.93 0.70 3ie1C1 LEU 325 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 3ie1C1 LYS 326 H -0.18 0.19 -0.23 -0.55 8.42 7.65 3ie1C1 LYS 326 HA -0.15 0.09 0.62 -0.75 4.32 4.12 3ie1C1 LYS 326 HB2 -0.21 0.03 0.09 -0.04 1.87 1.74 3ie1C1 LYS 326 HB3 -0.69 0.05 0.11 -0.04 1.79 1.23 3ie1C1 LYS 326 HG2 -0.38 -0.01 -0.02 -0.04 1.46 1.00 3ie1C1 LYS 326 HG3 -0.15 0.00 0.10 -0.04 1.46 1.38 3ie1C1 LYS 326 HD2 -0.11 0.03 0.06 -0.04 1.69 1.63 3ie1C1 LYS 326 HD3 -0.24 -0.06 0.01 -0.04 1.68 1.34 3ie1C1 LYS 326 HE2 0.09 -0.05 0.02 -0.04 2.99 3.01 3ie1C1 LYS 326 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 3ie1C1 HIS 327 H -0.15 0.11 -0.38 -0.55 8.41 7.44 3ie1C1 HIS 327 HA -0.00 0.17 0.81 -0.75 4.63 4.86 3ie1C1 HIS 327 HB2 0.03 0.03 0.19 -0.04 3.26 3.47 3ie1C1 HIS 327 HB3 0.00 0.11 0.20 -0.04 3.20 3.47 3ie1C1 HIS 327 HD2 -0.01 0.09 -0.10 -0.04 6.97 6.90 3ie1C1 HIS 327 HE1 -0.10 -0.09 0.01 -0.04 7.75 7.52 3ie1C1 GLY 328 H 0.00 0.03 -0.43 -0.55 8.43 7.49 3ie1C1 GLY 328 HA2 0.02 0.21 0.72 -0.51 4.01 4.45 3ie1C1 GLY 328 HA3 0.01 0.15 0.22 -0.51 4.01 3.89 3ie1C1 LEU 329 H -0.02 0.21 0.06 -0.55 8.37 8.07 3ie1C1 LEU 329 HA -0.04 0.01 0.39 -0.75 4.35 3.96 3ie1C1 LEU 329 HB2 -0.03 -0.02 0.10 -0.04 1.64 1.64 3ie1C1 LEU 329 HB3 -0.03 0.26 0.12 -0.04 1.64 1.95 3ie1C1 LEU 329 HG -0.05 -0.02 0.04 -0.04 1.64 1.57 3ie1C1 LEU 329 HD13 -0.04 0.10 0.12 -0.04 0.93 1.06 3ie1C1 LEU 329 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 3ie1C1 SER 330 H -0.00 -0.11 -0.43 -0.55 8.46 7.38 3ie1C1 SER 330 HA -0.00 -0.00 0.42 -0.75 4.49 4.15 3ie1C1 SER 330 HB2 0.01 -0.02 0.02 -0.04 3.95 3.93 3ie1C1 SER 330 HB3 0.01 0.00 0.10 -0.04 3.93 4.01 3ie1C1 ASP 331 H 0.00 0.23 -0.23 -0.55 8.40 7.85 3ie1C1 ASP 331 HA -0.00 0.06 0.49 -0.75 4.63 4.42 3ie1C1 ASP 331 HB2 0.00 -0.01 0.08 -0.04 2.71 2.75 3ie1C1 ASP 331 HB3 -0.00 0.13 0.15 -0.04 2.70 2.94 3ie1C1 PRO 332 HA -0.02 0.26 0.38 -0.51 4.44 4.55 3ie1C1 PRO 332 HB2 -0.01 0.02 0.12 -0.04 2.28 2.37 3ie1C1 PRO 332 HB3 -0.01 0.03 0.06 -0.04 2.02 2.05 3ie1C1 PRO 332 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.97 3ie1C1 PRO 332 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.04 3ie1C1 PRO 332 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 3ie1C1 PRO 332 HD3 -0.01 0.26 0.21 -0.04 3.65 4.07 3ie1C1 ARG 333 H -0.01 0.02 -0.24 -0.55 8.46 7.68 3ie1C1 ARG 333 HA -0.01 0.21 0.79 -0.75 4.34 4.58 3ie1C1 ARG 333 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.82 3ie1C1 ARG 333 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 3ie1C1 ARG 333 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 3ie1C1 ARG 333 HG3 -0.01 -0.09 -0.08 -0.04 1.67 1.46 3ie1C1 ARG 333 HD2 -0.01 0.25 0.04 -0.04 3.22 3.46 3ie1C1 ARG 333 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 3ie1C1 ASN 334 H -0.02 0.13 -0.22 -0.55 8.53 7.88 3ie1C1 ASN 334 HA -0.03 0.26 0.80 -0.75 4.76 5.04 3ie1C1 ASN 334 HB2 -0.03 0.04 -0.07 -0.04 2.88 2.78 3ie1C1 ASN 334 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.69 3ie1C1 ASN 334 HD21 -0.04 -0.10 -0.63 -0.04 7.03 6.22 3ie1C1 ASN 334 HD22 -0.04 -0.00 -0.31 -0.04 7.74 7.35 3ie1C1 ALA 335 H -0.04 0.52 0.25 -0.55 8.40 8.58 3ie1C1 ALA 335 HA -0.08 0.08 0.98 -0.75 4.34 4.57 3ie1C1 ALA 335 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3ie1C1 LEU 336 H -0.25 0.27 -0.24 -0.55 8.37 7.60 3ie1C1 LEU 336 HA -0.19 0.10 0.76 -0.75 4.35 4.27 3ie1C1 LEU 336 HB2 -0.21 0.02 -0.09 -0.04 1.64 1.32 3ie1C1 LEU 336 HB3 -0.38 -0.09 0.03 -0.04 1.64 1.16 3ie1C1 LEU 336 HG -0.20 0.01 -0.04 -0.04 1.64 1.36 3ie1C1 LEU 336 HD13 -0.17 -0.01 -0.07 -0.04 0.93 0.64 3ie1C1 LEU 336 HD23 -0.79 -0.00 -0.16 -0.04 0.89 -0.10 3ie1C1 VAL 337 H -0.20 0.72 0.35 -0.55 8.24 8.56 3ie1C1 VAL 337 HA -0.16 0.14 1.13 -0.75 4.13 4.49 3ie1C1 VAL 337 HB -0.05 0.02 0.09 -0.04 2.12 2.15 3ie1C1 VAL 337 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 3ie1C1 VAL 337 HG23 0.03 0.03 -0.28 -0.04 0.95 0.69 3ie1C1 PHE 338 H -0.05 0.78 0.38 -0.55 8.34 8.89 3ie1C1 PHE 338 HA 0.01 0.09 0.80 -0.75 4.62 4.77 3ie1C1 PHE 338 HB2 0.02 0.00 0.20 -0.04 3.15 3.33 3ie1C1 PHE 338 HB3 0.03 0.04 -0.01 -0.04 3.06 3.07 3ie1C1 PHE 338 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 3ie1C1 PHE 338 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.17 3ie1C1 PHE 338 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 3ie1C1 VAL 339 H 0.20 0.14 0.28 -0.55 8.24 8.32 3ie1C1 VAL 339 HA 0.07 0.21 0.91 -0.75 4.13 4.56 3ie1C1 VAL 339 HB 0.21 -0.06 0.07 -0.04 2.12 2.30 3ie1C1 VAL 339 HG13 -0.22 0.05 -0.08 -0.04 0.97 0.68 3ie1C1 VAL 339 HG23 0.15 -0.00 0.09 -0.04 0.95 1.15 3ie1C1 GLY 340 H 0.19 0.11 0.16 -0.55 8.43 8.35 3ie1C1 GLY 340 HA2 0.24 0.11 0.84 -0.51 4.01 4.70 3ie1C1 GLY 340 HA3 0.29 -0.02 0.28 -0.51 4.01 4.06 3ie1C1 TYR 341 H 0.36 0.01 0.09 -0.55 8.29 8.20 3ie1C1 TYR 341 HA 0.12 0.07 0.32 -0.75 4.56 4.32 3ie1C1 TYR 341 HB2 0.33 0.00 0.06 -0.04 3.06 3.42 3ie1C1 TYR 341 HB3 0.20 -0.08 0.08 -0.04 2.98 3.14 3ie1C1 TYR 341 HD2 0.02 -0.03 -0.26 -0.04 7.15 6.84 3ie1C1 TYR 341 HE2 -0.07 -0.03 -0.16 -0.04 6.85 6.55 3ie1C1 GLN 342 H -0.65 0.17 0.13 -0.55 8.47 7.57 3ie1C1 GLN 342 HA -0.20 0.22 0.98 -0.75 4.36 4.60 3ie1C1 GLN 342 HB2 -0.43 0.01 0.04 -0.04 2.15 1.73 3ie1C1 GLN 342 HB3 -0.39 -0.10 -0.10 -0.04 2.02 1.39 3ie1C1 GLN 342 HG2 -0.58 0.12 -0.10 -0.04 2.40 1.80 3ie1C1 GLN 342 HG3 -1.37 -0.03 -0.10 -0.04 2.39 0.85 3ie1C1 GLN 342 HE21 -0.06 0.23 0.10 -0.04 6.97 7.20 3ie1C1 GLN 342 HE22 -0.15 0.34 -0.17 -0.04 7.69 7.67 3ie1C1 PRO 343 HA 0.11 0.03 0.64 -0.51 4.44 4.70 3ie1C1 PRO 343 HB2 0.09 0.14 0.02 -0.04 2.28 2.49 3ie1C1 PRO 343 HB3 0.24 -0.03 0.06 -0.04 2.02 2.25 3ie1C1 PRO 343 HG2 0.01 0.02 0.16 -0.04 2.03 2.19 3ie1C1 PRO 343 HG3 0.09 -0.03 0.10 -0.04 2.03 2.15 3ie1C1 PRO 343 HD2 -0.06 0.09 0.29 -0.04 3.68 3.96 3ie1C1 PRO 343 HD3 0.15 0.20 0.16 -0.04 3.65 4.11 3ie1C1 GLN 344 H 0.01 0.11 0.18 -0.55 8.47 8.21 3ie1C1 GLN 344 HA -0.04 0.01 0.38 -0.75 4.36 3.95 3ie1C1 GLN 344 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 3ie1C1 GLN 344 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 3ie1C1 GLN 344 HG2 0.04 -0.07 0.10 -0.04 2.40 2.43 3ie1C1 GLN 344 HG3 0.02 0.02 -0.17 -0.04 2.39 2.22 3ie1C1 GLN 344 HE21 0.02 0.03 0.02 -0.04 6.97 6.99 3ie1C1 GLN 344 HE22 0.04 -0.04 0.04 -0.04 7.69 7.69 3ie1C1 GLY 345 H -0.01 0.16 0.15 -0.55 8.43 8.18 3ie1C1 GLY 345 HA2 -0.00 0.04 0.33 -0.51 4.01 3.86 3ie1C1 GLY 345 HA3 0.00 0.05 0.41 -0.51 4.01 3.96 3ie1C1 GLY 346 H -0.02 0.02 -0.13 -0.55 8.43 7.75 3ie1C1 GLY 346 HA2 -0.01 0.18 0.82 -0.51 4.01 4.49 3ie1C1 GLY 346 HA3 -0.03 0.18 0.30 -0.51 4.01 3.95 3ie1C1 LEU 347 H -0.01 0.25 0.13 -0.55 8.37 8.20 3ie1C1 LEU 347 HA 0.01 0.08 0.33 -0.75 4.35 4.01 3ie1C1 LEU 347 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 3ie1C1 LEU 347 HB3 0.01 0.06 0.11 -0.04 1.64 1.77 3ie1C1 LEU 347 HG 0.05 0.01 -0.05 -0.04 1.64 1.61 3ie1C1 LEU 347 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 3ie1C1 LEU 347 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 3ie1C1 GLY 348 H -0.06 0.01 -0.86 -0.55 8.43 6.98 3ie1C1 GLY 348 HA2 0.06 0.18 0.55 -0.51 4.01 4.29 3ie1C1 GLY 348 HA3 -0.30 0.06 0.17 -0.51 4.01 3.44 3ie1C1 ALA 349 H -0.10 0.16 -0.06 -0.55 8.40 7.86 3ie1C1 ALA 349 HA -0.06 0.09 0.26 -0.75 4.34 3.88 3ie1C1 ALA 349 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.35 3ie1C1 GLU 350 H -0.00 0.16 -0.85 -0.55 8.60 7.36 3ie1C1 GLU 350 HA 0.01 0.09 0.50 -0.75 4.29 4.13 3ie1C1 GLU 350 HB2 0.00 -0.04 -0.05 -0.04 2.09 1.96 3ie1C1 GLU 350 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3ie1C1 GLU 350 HG2 0.01 0.09 -0.17 -0.04 2.34 2.23 3ie1C1 GLU 350 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3ie1C1 ILE 351 H 0.06 0.31 -0.05 -0.55 8.25 8.03 3ie1C1 ILE 351 HA 0.03 0.10 0.43 -0.75 4.18 3.99 3ie1C1 ILE 351 HB 0.21 0.01 0.12 -0.04 1.89 2.19 3ie1C1 ILE 351 HG12 0.03 -0.02 0.01 -0.04 1.49 1.46 3ie1C1 ILE 351 HG13 0.06 0.21 0.19 -0.04 1.21 1.63 3ie1C1 ILE 351 HG23 -0.02 0.00 -0.02 -0.04 0.93 0.85 3ie1C1 ILE 351 HD13 0.07 -0.04 -0.02 -0.04 0.88 0.84 3ie1C1 ILE 352 H 0.09 0.40 -0.38 -0.55 8.25 7.80 3ie1C1 ILE 352 HA 0.09 0.11 0.44 -0.75 4.18 4.06 3ie1C1 ILE 352 HB 0.03 -0.02 -0.06 -0.04 1.89 1.80 3ie1C1 ILE 352 HG12 0.33 0.01 -0.14 -0.04 1.49 1.65 3ie1C1 ILE 352 HG13 0.30 0.14 -0.15 -0.04 1.21 1.46 3ie1C1 ILE 352 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 3ie1C1 ILE 352 HD13 -0.07 -0.04 -0.17 -0.04 0.88 0.55 3ie1C1 ALA 353 H 0.03 0.26 -0.49 -0.55 8.40 7.65 3ie1C1 ALA 353 HA 0.01 0.04 0.55 -0.75 4.34 4.19 3ie1C1 ALA 353 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3ie1C1 ARG 354 H 0.01 0.12 -0.42 -0.55 8.46 7.62 3ie1C1 ARG 354 HA -0.00 0.10 0.29 -0.75 4.34 3.97 3ie1C1 ARG 354 HB2 0.00 -0.03 -0.33 -0.04 1.90 1.51 3ie1C1 ARG 354 HB3 0.00 0.07 0.26 -0.04 1.80 2.09 3ie1C1 ARG 354 HG2 -0.00 -0.09 0.05 -0.04 1.67 1.59 3ie1C1 ARG 354 HG3 -0.01 -0.00 0.09 -0.04 1.67 1.71 3ie1C1 ARG 354 HD2 -0.02 0.04 0.08 -0.04 3.22 3.28 3ie1C1 ARG 354 HD3 -0.02 -0.07 0.04 -0.04 3.22 3.13 3ie1C1 PRO 355 HA 0.00 0.10 0.45 -0.51 4.44 4.48 3ie1C1 PRO 355 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 3ie1C1 PRO 355 HB3 0.00 -0.05 0.09 -0.04 2.02 2.02 3ie1C1 PRO 355 HG2 -0.00 0.02 -0.12 -0.04 2.03 1.88 3ie1C1 PRO 355 HG3 0.00 -0.09 -0.02 -0.04 2.03 1.88 3ie1C1 PRO 355 HD2 0.00 0.03 0.17 -0.04 3.68 3.84 3ie1C1 PRO 355 HD3 0.01 0.20 0.10 -0.04 3.65 3.92 3ie1C1 PRO 356 HA -0.00 0.11 0.41 -0.51 4.44 4.44 3ie1C1 PRO 356 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 3ie1C1 PRO 356 HB3 -0.00 0.02 0.14 -0.04 2.02 2.13 3ie1C1 PRO 356 HG2 -0.00 0.01 0.04 -0.04 2.03 2.03 3ie1C1 PRO 356 HG3 -0.00 0.00 0.07 -0.04 2.03 2.06 3ie1C1 PRO 356 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 3ie1C1 PRO 356 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 3ie1C1 ALA 357 H -0.00 0.22 -0.43 -0.55 8.40 7.64 3ie1C1 ALA 357 HA -0.01 0.14 0.48 -0.75 4.34 4.19 3ie1C1 ALA 357 HB3 -0.00 0.00 -0.20 -0.04 1.41 1.16 3ie1C1 VAL 358 H -0.01 0.55 0.24 -0.55 8.24 8.48 3ie1C1 VAL 358 HA -0.00 0.13 0.82 -0.75 4.13 4.33 3ie1C1 VAL 358 HB -0.01 0.02 -0.05 -0.04 2.12 2.05 3ie1C1 VAL 358 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 3ie1C1 VAL 358 HG23 0.00 0.02 -0.33 -0.04 0.95 0.60 3ie1C1 ARG 359 H -0.00 0.16 0.10 -0.55 8.46 8.17 3ie1C1 ARG 359 HA -0.01 0.19 0.58 -0.75 4.34 4.34 3ie1C1 ARG 359 HB2 -0.00 0.17 0.12 -0.04 1.90 2.15 3ie1C1 ARG 359 HB3 -0.00 -0.04 0.18 -0.04 1.80 1.90 3ie1C1 ARG 359 HG2 -0.00 -0.08 -0.08 -0.04 1.67 1.47 3ie1C1 ARG 359 HG3 -0.01 -0.11 -0.23 -0.04 1.67 1.28 3ie1C1 ARG 359 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 3ie1C1 ARG 359 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.11 3ie1C1 ILE 360 H -0.02 0.30 -0.13 -0.55 8.25 7.85 3ie1C1 ILE 360 HA -0.01 0.07 0.81 -0.75 4.18 4.30 3ie1C1 ILE 360 HB -0.04 0.08 -0.01 -0.04 1.89 1.88 3ie1C1 ILE 360 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 3ie1C1 ILE 360 HG13 -0.01 -0.06 -0.69 -0.04 1.21 0.41 3ie1C1 ILE 360 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3ie1C1 ILE 360 HD13 -0.01 0.02 -0.15 -0.04 0.88 0.70 3ie1C1 LEU 361 H -0.00 0.09 0.01 -0.55 8.37 7.92 3ie1C1 LEU 361 HA 0.00 -0.04 0.32 -0.75 4.35 3.88 3ie1C1 LEU 361 HB2 -0.03 0.35 -0.02 -0.04 1.64 1.89 3ie1C1 LEU 361 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 3ie1C1 LEU 361 HG 0.05 -0.01 -0.03 -0.04 1.64 1.60 3ie1C1 LEU 361 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 3ie1C1 LEU 361 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 3ie1C1 GLY 362 H -0.00 0.02 0.00 -0.55 8.43 7.91 3ie1C1 GLY 362 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 3ie1C1 GLY 362 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 3ie1C1 GLU 363 H -0.01 0.08 -0.16 -0.55 8.60 7.97 3ie1C1 GLU 363 HA -0.00 0.05 0.28 -0.75 4.29 3.86 3ie1C1 GLU 363 HB2 -0.00 0.45 0.01 -0.04 2.09 2.50 3ie1C1 GLU 363 HB3 -0.02 0.04 -0.20 -0.04 1.99 1.78 3ie1C1 GLU 363 HG2 -0.00 -0.50 0.21 -0.04 2.34 2.00 3ie1C1 GLU 363 HG3 0.00 0.01 0.15 -0.04 2.34 2.46 3ie1C1 GLU 364 H -0.01 0.34 0.07 -0.55 8.60 8.45 3ie1C1 GLU 364 HA -0.01 0.14 0.41 -0.75 4.29 4.08 3ie1C1 GLU 364 HB2 -0.00 0.04 -0.36 -0.04 2.09 1.72 3ie1C1 GLU 364 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 3ie1C1 GLU 364 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.11 3ie1C1 GLU 364 HG3 -0.01 0.01 -0.23 -0.04 2.34 2.07 3ie1C1 VAL 365 H -0.02 0.73 0.37 -0.55 8.24 8.77 3ie1C1 VAL 365 HA -0.01 0.27 1.12 -0.75 4.13 4.76 3ie1C1 VAL 365 HB -0.02 0.03 0.10 -0.04 2.12 2.19 3ie1C1 VAL 365 HG13 -0.05 -0.04 0.06 -0.04 0.97 0.90 3ie1C1 VAL 365 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 3ie1C1 PRO 366 HA -0.01 0.14 0.56 -0.51 4.44 4.62 3ie1C1 PRO 366 HB2 -0.01 0.12 0.10 -0.04 2.28 2.46 3ie1C1 PRO 366 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 3ie1C1 PRO 366 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 3ie1C1 PRO 366 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 3ie1C1 PRO 366 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 3ie1C1 PRO 366 HD3 -0.00 0.17 0.31 -0.04 3.65 4.09 3ie1C1 LEU 367 H -0.01 0.29 0.02 -0.55 8.37 8.13 3ie1C1 LEU 367 HA -0.03 0.06 0.75 -0.75 4.35 4.39 3ie1C1 LEU 367 HB2 -0.01 -0.11 -0.06 -0.04 1.64 1.41 3ie1C1 LEU 367 HB3 -0.01 0.19 0.10 -0.04 1.64 1.87 3ie1C1 LEU 367 HG -0.03 0.10 0.08 -0.04 1.64 1.74 3ie1C1 LEU 367 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.82 3ie1C1 LEU 367 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 3ie1C1 ARG 368 H -0.02 0.55 -0.27 -0.55 8.46 8.16 3ie1C1 ARG 368 HA -0.02 0.08 0.67 -0.75 4.34 4.32 3ie1C1 ARG 368 HB2 -0.01 0.22 -0.24 -0.04 1.90 1.83 3ie1C1 ARG 368 HB3 -0.01 -0.10 0.07 -0.04 1.80 1.72 3ie1C1 ARG 368 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.48 3ie1C1 ARG 368 HG3 -0.01 -0.03 -0.11 -0.04 1.67 1.49 3ie1C1 ARG 368 HD2 -0.01 0.14 0.03 -0.04 3.22 3.34 3ie1C1 ARG 368 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 3ie1C1 ALA 369 H -0.04 0.03 0.03 -0.55 8.40 7.87 3ie1C1 ALA 369 HA -0.04 0.14 0.47 -0.75 4.34 4.15 3ie1C1 ALA 369 HB3 -0.07 -0.02 -0.03 -0.04 1.41 1.24 3ie1C1 SER 370 H -0.07 0.42 0.22 -0.55 8.46 8.49 3ie1C1 SER 370 HA -0.12 0.15 0.75 -0.75 4.49 4.53 3ie1C1 SER 370 HB2 0.18 -0.03 0.04 -0.04 3.95 4.09 3ie1C1 SER 370 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 3ie1C1 VAL 371 H -0.26 0.28 0.17 -0.55 8.24 7.88 3ie1C1 VAL 371 HA -0.53 0.31 0.77 -0.75 4.13 3.93 3ie1C1 VAL 371 HB -0.17 0.06 0.05 -0.04 2.12 2.02 3ie1C1 VAL 371 HG13 -0.33 -0.05 -0.20 -0.04 0.97 0.35 3ie1C1 VAL 371 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.68 3ie1C1 HIS 372 H -0.35 0.41 0.37 -0.55 8.41 8.30 3ie1C1 HIS 372 HA -0.01 0.12 0.77 -0.75 4.63 4.77 3ie1C1 HIS 372 HB2 -0.05 -0.07 0.04 -0.04 3.26 3.14 3ie1C1 HIS 372 HB3 -0.01 -0.07 0.03 -0.04 3.20 3.11 3ie1C1 HIS 372 HD2 -0.10 -0.05 -0.12 -0.04 6.97 6.66 3ie1C1 HIS 372 HE1 -0.04 -0.05 -0.15 -0.04 7.75 7.47 3ie1C1 THR 373 H 0.14 0.22 0.06 -0.55 8.28 8.16 3ie1C1 THR 373 HA 0.22 0.19 0.99 -0.75 4.39 5.04 3ie1C1 THR 373 HB 0.13 0.02 0.18 -0.04 4.32 4.61 3ie1C1 THR 373 HG23 0.13 -0.02 -0.13 -0.04 1.22 1.16 3ie1C1 LEU 374 H 0.13 0.41 0.00 -0.55 8.37 8.36 3ie1C1 LEU 374 HA 0.13 0.06 0.48 -0.75 4.35 4.27 3ie1C1 LEU 374 HB2 0.04 0.04 0.27 -0.04 1.64 1.95 3ie1C1 LEU 374 HB3 0.15 -0.00 0.10 -0.04 1.64 1.84 3ie1C1 LEU 374 HG 0.08 -0.01 -0.06 -0.04 1.64 1.61 3ie1C1 LEU 374 HD13 0.09 0.04 -0.05 -0.04 0.93 0.97 3ie1C1 LEU 374 HD23 0.07 0.02 -0.13 -0.04 0.89 0.80 3ie1C1 GLY 375 H 0.15 0.36 0.23 -0.55 8.43 8.63 3ie1C1 GLY 375 HA2 0.21 0.04 0.33 -0.51 4.01 4.07 3ie1C1 GLY 375 HA3 0.21 0.03 0.40 -0.51 4.01 4.14 3ie1C1 GLY 376 H 0.23 0.62 0.06 -0.55 8.43 8.79 3ie1C1 GLY 376 HA2 0.06 0.11 0.85 -0.51 4.01 4.52 3ie1C1 GLY 376 HA3 0.25 0.13 0.21 -0.51 4.01 4.09 3ie1C1 PHE 377 H 0.42 0.29 0.27 -0.55 8.34 8.76 3ie1C1 PHE 377 HA -0.01 0.12 0.57 -0.75 4.62 4.55 3ie1C1 PHE 377 HB2 0.09 0.14 0.29 -0.04 3.15 3.62 3ie1C1 PHE 377 HB3 0.05 -0.11 0.18 -0.04 3.06 3.14 3ie1C1 PHE 377 HD2 0.06 -0.11 -0.02 -0.04 7.28 7.16 3ie1C1 PHE 377 HE2 -0.18 0.10 -0.03 -0.04 7.38 7.23 3ie1C1 PHE 377 HZ -0.89 0.04 -0.01 -0.04 7.32 6.42 3ie1C1 SER 378 H -0.04 -0.03 -0.76 -0.55 8.46 7.08 3ie1C1 SER 378 HA 0.06 -0.05 0.43 -0.75 4.49 4.16 3ie1C1 SER 378 HB2 -0.13 0.04 -0.05 -0.04 3.95 3.77 3ie1C1 SER 378 HB3 -0.83 0.08 -0.06 -0.04 3.93 3.08 3ie1C1 GLY 379 H 0.03 0.04 0.24 -0.55 8.43 8.19 3ie1C1 GLY 379 HA2 -0.08 0.20 0.66 -0.51 4.01 4.27 3ie1C1 GLY 379 HA3 -0.03 -0.08 0.43 -0.51 4.01 3.82 3ie1C1 ALA 380 H -0.08 -0.10 -0.47 -0.55 8.40 7.20 3ie1C1 ALA 380 HA 0.01 0.28 0.63 -0.75 4.34 4.51 3ie1C1 ALA 380 HB3 -0.24 -0.04 0.01 -0.04 1.41 1.10 3ie1C1 ALA 381 H -0.18 0.15 -0.02 -0.55 8.40 7.81 3ie1C1 ALA 381 HA -0.03 0.13 0.69 -0.75 4.34 4.38 3ie1C1 ALA 381 HB3 -0.13 0.03 -0.25 -0.04 1.41 1.01 3ie1C1 GLY 382 H 0.09 0.12 0.08 -0.55 8.43 8.17 3ie1C1 GLY 382 HA2 -0.27 0.22 0.45 -0.51 4.01 3.90 3ie1C1 GLY 382 HA3 -0.08 -0.06 0.35 -0.51 4.01 3.71 3ie1C1 GLN 383 H -0.02 0.44 0.02 -0.55 8.47 8.36 3ie1C1 GLN 383 HA 0.02 0.06 0.24 -0.75 4.36 3.93 3ie1C1 GLN 383 HB2 0.03 0.14 0.00 -0.04 2.15 2.28 3ie1C1 GLN 383 HB3 0.01 -0.13 -0.13 -0.04 2.02 1.73 3ie1C1 GLN 383 HG2 0.02 -0.01 -0.41 -0.04 2.40 1.96 3ie1C1 GLN 383 HG3 0.02 0.05 -0.15 -0.04 2.39 2.27 3ie1C1 GLN 383 HE21 0.02 0.05 -0.11 -0.04 6.97 6.89 3ie1C1 GLN 383 HE22 0.02 -0.03 -0.16 -0.04 7.69 7.48 3ie1C1 ASP 384 H 0.01 0.07 -0.16 -0.55 8.40 7.77 3ie1C1 ASP 384 HA 0.02 0.13 0.30 -0.75 4.63 4.32 3ie1C1 ASP 384 HB2 0.03 0.09 0.00 -0.04 2.71 2.79 3ie1C1 ASP 384 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 3ie1C1 GLU 385 H 0.01 0.18 -0.49 -0.55 8.60 7.75 3ie1C1 GLU 385 HA 0.04 0.08 0.48 -0.75 4.29 4.13 3ie1C1 GLU 385 HB2 -0.02 0.13 0.04 -0.04 2.09 2.20 3ie1C1 GLU 385 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 3ie1C1 GLU 385 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 3ie1C1 GLU 385 HG3 0.02 -0.13 0.07 -0.04 2.34 2.26 3ie1C1 LEU 386 H -0.01 0.41 -0.08 -0.55 8.37 8.15 3ie1C1 LEU 386 HA 0.00 -0.02 0.29 -0.75 4.35 3.87 3ie1C1 LEU 386 HB2 0.01 0.12 0.03 -0.04 1.64 1.76 3ie1C1 LEU 386 HB3 0.01 0.03 -0.02 -0.04 1.64 1.61 3ie1C1 LEU 386 HG -0.11 -0.03 -0.11 -0.04 1.64 1.35 3ie1C1 LEU 386 HD13 -0.05 -0.04 -0.43 -0.04 0.93 0.36 3ie1C1 LEU 386 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 3ie1C1 LEU 387 H 0.04 0.31 -0.69 -0.55 8.37 7.48 3ie1C1 LEU 387 HA 0.05 0.05 0.40 -0.75 4.35 4.09 3ie1C1 LEU 387 HB2 0.03 0.19 0.07 -0.04 1.64 1.88 3ie1C1 LEU 387 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.59 3ie1C1 LEU 387 HG 0.03 0.32 -0.45 -0.04 1.64 1.49 3ie1C1 LEU 387 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3ie1C1 LEU 387 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3ie1C1 ASP 388 H 0.06 0.35 -0.09 -0.55 8.40 8.17 3ie1C1 ASP 388 HA 0.03 0.03 0.45 -0.75 4.63 4.38 3ie1C1 ASP 388 HB2 0.09 0.06 0.31 -0.04 2.71 3.12 3ie1C1 ASP 388 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 3ie1C1 TRP 389 H 0.24 0.43 0.05 -0.55 7.97 8.15 3ie1C1 TRP 389 HA -0.09 0.04 0.34 -0.75 4.62 4.15 3ie1C1 TRP 389 HB2 -0.09 -0.01 0.07 -0.04 3.23 3.16 3ie1C1 TRP 389 HB3 -0.10 -0.01 0.02 -0.04 3.23 3.11 3ie1C1 TRP 389 HD1 -0.15 -0.02 -0.06 -0.04 7.22 6.94 3ie1C1 TRP 389 HE1 -0.44 0.36 -0.01 -0.04 10.20 10.07 3ie1C1 TRP 389 HE3 -0.13 0.03 -0.20 -0.04 7.59 7.26 3ie1C1 TRP 389 HZ2 -2.01 0.03 -0.17 -0.04 7.44 5.25 3ie1C1 TRP 389 HZ3 -0.13 -0.07 -0.18 -0.04 7.13 6.71 3ie1C1 TRP 389 HH2 -0.32 -0.07 -0.27 -0.04 7.19 6.49 3ie1C1 LEU 390 H 0.23 0.30 -0.34 -0.55 8.37 8.01 3ie1C1 LEU 390 HA 0.03 0.02 0.28 -0.75 4.35 3.92 3ie1C1 LEU 390 HB2 0.10 0.16 0.03 -0.04 1.64 1.89 3ie1C1 LEU 390 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 3ie1C1 LEU 390 HG 0.20 -0.04 -0.05 -0.04 1.64 1.70 3ie1C1 LEU 390 HD13 0.34 0.05 -0.00 -0.04 0.93 1.27 3ie1C1 LEU 390 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.87 3ie1C1 GLN 391 H 0.00 0.59 -0.77 -0.55 8.47 7.75 3ie1C1 GLN 391 HA -0.01 -0.08 0.40 -0.75 4.36 3.93 3ie1C1 GLN 391 HB2 -0.00 0.15 0.31 -0.04 2.15 2.56 3ie1C1 GLN 391 HB3 -0.04 -0.04 0.15 -0.04 2.02 2.04 3ie1C1 GLN 391 HG2 -0.00 -0.04 0.06 -0.04 2.40 2.38 3ie1C1 GLN 391 HG3 -0.01 -0.10 0.03 -0.04 2.39 2.27 3ie1C1 GLN 391 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 3ie1C1 GLN 391 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3ie1C1 GLY 392 H -0.02 0.12 0.16 -0.55 8.43 8.15 3ie1C1 GLY 392 HA2 -0.03 -0.05 0.33 -0.51 4.01 3.76 3ie1C1 GLY 392 HA3 -0.05 0.10 0.54 -0.51 4.01 4.09 3ie1C1 GLU 393 H -0.05 0.48 -0.44 -0.55 8.60 8.05 3ie1C1 GLU 393 HA -0.04 0.08 0.50 -0.75 4.29 4.08 3ie1C1 GLU 393 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.05 3ie1C1 GLU 393 HB3 -0.02 -0.05 -0.12 -0.04 1.99 1.75 3ie1C1 GLU 393 HG2 -0.13 0.18 -0.20 -0.04 2.34 2.15 3ie1C1 GLU 393 HG3 -0.12 -0.10 -0.12 -0.04 2.34 1.96 3ie1C1 PRO 394 HA -0.00 0.07 0.50 -0.51 4.44 4.50 3ie1C1 PRO 394 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 3ie1C1 PRO 394 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 3ie1C1 PRO 394 HG2 -0.00 0.00 0.16 -0.04 2.03 2.15 3ie1C1 PRO 394 HG3 -0.01 0.02 0.16 -0.04 2.03 2.16 3ie1C1 PRO 394 HD2 -0.02 0.07 0.27 -0.04 3.68 3.95 3ie1C1 PRO 394 HD3 -0.02 0.22 0.29 -0.04 3.65 4.10 3ie1C1 ARG 395 H 0.00 0.18 -0.08 -0.55 8.46 8.01 3ie1C1 ARG 395 HA 0.01 0.41 1.09 -0.75 4.34 5.10 3ie1C1 ARG 395 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 3ie1C1 ARG 395 HB3 0.01 0.07 0.21 -0.04 1.80 2.05 3ie1C1 ARG 395 HG2 0.01 -0.16 -0.26 -0.04 1.67 1.22 3ie1C1 ARG 395 HG3 0.01 0.31 0.09 -0.04 1.67 2.04 3ie1C1 ARG 395 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 3ie1C1 ARG 395 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 3ie1C1 VAL 396 H 0.02 0.49 0.10 -0.55 8.24 8.30 3ie1C1 VAL 396 HA 0.04 0.17 1.01 -0.75 4.13 4.59 3ie1C1 VAL 396 HB 0.03 -0.05 -0.02 -0.04 2.12 2.04 3ie1C1 VAL 396 HG13 0.06 -0.02 0.01 -0.04 0.97 0.99 3ie1C1 VAL 396 HG23 0.04 0.03 -0.25 -0.04 0.95 0.73 3ie1C1 VAL 397 H 0.04 0.45 0.19 -0.55 8.24 8.37 3ie1C1 VAL 397 HA 0.02 0.33 0.84 -0.75 4.13 4.56 3ie1C1 VAL 397 HB -0.00 -0.09 0.03 -0.04 2.12 2.02 3ie1C1 VAL 397 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.75 3ie1C1 VAL 397 HG23 0.01 0.01 -0.37 -0.04 0.95 0.55 3ie1C1 LEU 398 H 0.03 0.18 0.08 -0.55 8.37 8.11 3ie1C1 LEU 398 HA 0.04 0.22 0.39 -0.75 4.35 4.25 3ie1C1 LEU 398 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 3ie1C1 LEU 398 HB3 0.04 -0.08 -0.08 -0.04 1.64 1.48 3ie1C1 LEU 398 HG 0.04 0.05 -0.08 -0.04 1.64 1.60 3ie1C1 LEU 398 HD13 0.04 0.02 -0.04 -0.04 0.93 0.91 3ie1C1 LEU 398 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.68 3ie1C1 VAL 399 H 0.07 0.45 0.33 -0.55 8.24 8.54 3ie1C1 VAL 399 HA 0.08 0.00 0.62 -0.75 4.13 4.08 3ie1C1 VAL 399 HB 0.17 -0.05 0.21 -0.04 2.12 2.40 3ie1C1 VAL 399 HG13 0.03 0.05 -0.14 -0.04 0.97 0.88 3ie1C1 VAL 399 HG23 0.09 0.03 -0.33 -0.04 0.95 0.71 3ie1C1 HIS 400 H 0.17 0.51 0.31 -0.55 8.41 8.86 3ie1C1 HIS 400 HA 0.08 0.01 0.54 -0.75 4.63 4.51 3ie1C1 HIS 400 HB2 0.15 0.05 -0.10 -0.04 3.26 3.33 3ie1C1 HIS 400 HB3 0.07 -0.08 0.20 -0.04 3.20 3.35 3ie1C1 HIS 400 HD2 0.09 0.02 -0.09 -0.04 6.97 6.94 3ie1C1 HIS 400 HE1 0.10 -0.02 -0.01 -0.04 7.75 7.77 3ie1C1 GLY 401 H 0.02 0.69 0.07 -0.55 8.43 8.66 3ie1C1 GLY 401 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 3ie1C1 GLY 401 HA3 0.04 0.02 0.02 -0.51 4.01 3.57 3ie1C1 GLU 402 H -0.04 0.18 0.06 -0.55 8.60 8.26 3ie1C1 GLU 402 HA -0.02 0.19 0.53 -0.75 4.29 4.24 3ie1C1 GLU 402 HB2 -0.04 -0.13 0.14 -0.04 2.09 2.03 3ie1C1 GLU 402 HB3 -0.02 0.04 0.08 -0.04 1.99 2.06 3ie1C1 GLU 402 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.29 3ie1C1 GLU 402 HG3 -0.09 -0.02 0.04 -0.04 2.34 2.23 3ie1C1 GLU 403 H -0.00 0.37 0.17 -0.55 8.60 8.59 3ie1C1 GLU 403 HA 0.01 0.04 0.28 -0.75 4.29 3.86 3ie1C1 GLU 403 HB2 0.01 0.15 0.20 -0.04 2.09 2.41 3ie1C1 GLU 403 HB3 0.00 -0.06 0.14 -0.04 1.99 2.03 3ie1C1 GLU 403 HG2 0.00 -0.00 -0.17 -0.04 2.34 2.13 3ie1C1 GLU 403 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 3ie1C1 GLU 404 H -0.00 0.02 -0.37 -0.55 8.60 7.69 3ie1C1 GLU 404 HA 0.00 0.12 0.38 -0.75 4.29 4.04 3ie1C1 GLU 404 HB2 -0.01 -0.06 0.01 -0.04 2.09 1.99 3ie1C1 GLU 404 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 3ie1C1 GLU 404 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.36 3ie1C1 GLU 404 HG3 -0.00 0.05 -0.02 -0.04 2.34 2.33 3ie1C1 LYS 405 H -0.01 -0.01 -0.13 -0.55 8.42 7.71 3ie1C1 LYS 405 HA -0.01 0.02 0.28 -0.75 4.32 3.85 3ie1C1 LYS 405 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 3ie1C1 LYS 405 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 3ie1C1 LYS 405 HG2 -0.05 -0.11 0.13 -0.04 1.46 1.39 3ie1C1 LYS 405 HG3 -0.10 -0.00 0.18 -0.04 1.46 1.50 3ie1C1 LYS 405 HD2 -0.11 -0.01 0.13 -0.04 1.69 1.66 3ie1C1 LYS 405 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 3ie1C1 LYS 405 HE2 -0.07 -0.05 0.05 -0.04 2.99 2.87 3ie1C1 LYS 405 HE3 -0.24 0.04 0.09 -0.04 2.99 2.84 3ie1C1 LEU 406 H 0.01 0.46 -0.34 -0.55 8.37 7.95 3ie1C1 LEU 406 HA 0.02 0.01 0.29 -0.75 4.35 3.92 3ie1C1 LEU 406 HB2 0.02 0.09 -0.05 -0.04 1.64 1.65 3ie1C1 LEU 406 HB3 0.02 0.04 -0.13 -0.04 1.64 1.54 3ie1C1 LEU 406 HG 0.04 0.01 -0.21 -0.04 1.64 1.44 3ie1C1 LEU 406 HD13 0.03 0.01 -0.53 -0.04 0.93 0.41 3ie1C1 LEU 406 HD23 0.04 -0.00 -0.26 -0.04 0.89 0.63 3ie1C1 LEU 407 H 0.01 0.45 -0.04 -0.55 8.37 8.25 3ie1C1 LEU 407 HA 0.01 -0.04 0.26 -0.75 4.35 3.84 3ie1C1 LEU 407 HB2 0.01 0.11 0.16 -0.04 1.64 1.88 3ie1C1 LEU 407 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3ie1C1 LEU 407 HG 0.01 -0.03 0.04 -0.04 1.64 1.63 3ie1C1 LEU 407 HD13 0.01 0.11 0.09 -0.04 0.93 1.10 3ie1C1 LEU 407 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3ie1C1 ALA 408 H 0.01 0.39 -0.85 -0.55 8.40 7.39 3ie1C1 ALA 408 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 3ie1C1 ALA 408 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3ie1C1 LEU 409 H 0.02 0.37 0.26 -0.55 8.37 8.48 3ie1C1 LEU 409 HA 0.02 -0.03 0.47 -0.75 4.35 4.06 3ie1C1 LEU 409 HB2 0.02 -0.04 0.38 -0.04 1.64 1.97 3ie1C1 LEU 409 HB3 0.02 -0.01 0.14 -0.04 1.64 1.76 3ie1C1 LEU 409 HG 0.03 -0.02 0.05 -0.04 1.64 1.66 3ie1C1 LEU 409 HD13 0.03 -0.04 0.01 -0.04 0.93 0.88 3ie1C1 LEU 409 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 3ie1C1 GLY 410 H 0.02 0.55 -0.59 -0.55 8.43 7.86 3ie1C1 GLY 410 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 3ie1C1 GLY 410 HA3 0.02 -0.00 0.13 -0.51 4.01 3.64 3ie1C1 LYS 411 H 0.01 0.63 -0.01 -0.55 8.42 8.50 3ie1C1 LYS 411 HA 0.01 0.01 0.47 -0.75 4.32 4.06 3ie1C1 LYS 411 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 3ie1C1 LYS 411 HB3 0.01 0.11 0.19 -0.04 1.79 2.05 3ie1C1 LYS 411 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 3ie1C1 LYS 411 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 3ie1C1 LYS 411 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3ie1C1 LYS 411 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3ie1C1 LYS 411 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3ie1C1 LYS 411 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 3ie1C1 LEU 412 H 0.02 0.38 -0.19 -0.55 8.37 8.02 3ie1C1 LEU 412 HA 0.01 0.01 0.41 -0.75 4.35 4.03 3ie1C1 LEU 412 HB2 0.02 0.20 0.23 -0.04 1.64 2.04 3ie1C1 LEU 412 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.57 3ie1C1 LEU 412 HG 0.02 0.09 0.02 -0.04 1.64 1.72 3ie1C1 LEU 412 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3ie1C1 LEU 412 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3ie1C1 LEU 413 H 0.02 0.62 0.05 -0.55 8.37 8.51 3ie1C1 LEU 413 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 3ie1C1 LEU 413 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 3ie1C1 LEU 413 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 3ie1C1 LEU 413 HG 0.03 0.10 0.04 -0.04 1.64 1.77 3ie1C1 LEU 413 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3ie1C1 LEU 413 HD23 0.03 0.00 -0.04 -0.04 0.89 0.85 3ie1C1 ALA 414 H 0.01 0.45 -0.38 -0.55 8.40 7.95 3ie1C1 ALA 414 HA 0.01 0.09 0.37 -0.75 4.34 4.06 3ie1C1 ALA 414 HB3 0.01 0.08 0.15 -0.04 1.41 1.61 3ie1C1 LEU 415 H 0.01 0.48 -0.27 -0.55 8.37 8.04 3ie1C1 LEU 415 HA 0.01 0.03 0.55 -0.75 4.35 4.19 3ie1C1 LEU 415 HB2 0.01 0.17 0.17 -0.04 1.64 1.95 3ie1C1 LEU 415 HB3 0.01 -0.09 0.06 -0.04 1.64 1.58 3ie1C1 LEU 415 HG 0.01 0.16 0.09 -0.04 1.64 1.86 3ie1C1 LEU 415 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 3ie1C1 LEU 415 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 3ie1C1 ARG 416 H 0.01 0.39 -0.09 -0.55 8.46 8.21 3ie1C1 ARG 416 HA 0.01 0.00 0.46 -0.75 4.34 4.05 3ie1C1 ARG 416 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 3ie1C1 ARG 416 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 3ie1C1 ARG 416 HG2 0.00 -0.01 0.14 -0.04 1.67 1.76 3ie1C1 ARG 416 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 3ie1C1 ARG 416 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 3ie1C1 ARG 416 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 3ie1C1 GLY 417 H 0.01 0.25 -0.90 -0.55 8.43 7.23 3ie1C1 GLY 417 HA2 0.00 0.01 0.26 -0.51 4.01 3.76 3ie1C1 GLY 417 HA3 0.00 0.04 0.54 -0.51 4.01 4.08 3ie1C1 GLN 418 H 0.01 0.25 -0.31 -0.55 8.47 7.87 3ie1C1 GLN 418 HA 0.00 0.16 0.71 -0.75 4.36 4.49 3ie1C1 GLN 418 HB2 0.01 -0.16 -0.03 -0.04 2.15 1.93 3ie1C1 GLN 418 HB3 0.01 0.14 -0.11 -0.04 2.02 2.02 3ie1C1 GLN 418 HG2 0.00 0.08 -0.18 -0.04 2.40 2.26 3ie1C1 GLN 418 HG3 0.01 -0.04 -0.23 -0.04 2.39 2.09 3ie1C1 GLN 418 HE21 0.03 -0.07 -0.10 -0.04 6.97 6.79 3ie1C1 GLN 418 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.54 3ie1C1 GLU 419 H 0.01 0.43 0.34 -0.55 8.60 8.82 3ie1C1 GLU 419 HA 0.01 -0.02 0.50 -0.75 4.29 4.01 3ie1C1 GLU 419 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 3ie1C1 GLU 419 HB3 0.01 0.06 0.31 -0.04 1.99 2.33 3ie1C1 GLU 419 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 3ie1C1 GLU 419 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 3ie1C1 VAL 420 H 0.01 0.15 0.30 -0.55 8.24 8.14 3ie1C1 VAL 420 HA 0.02 0.27 0.92 -0.75 4.13 4.58 3ie1C1 VAL 420 HB 0.02 0.04 -0.00 -0.04 2.12 2.14 3ie1C1 VAL 420 HG13 0.01 0.03 0.02 -0.04 0.97 1.00 3ie1C1 VAL 420 HG23 0.02 -0.06 0.04 -0.04 0.95 0.92 3ie1C1 SER 421 H 0.02 0.24 0.24 -0.55 8.46 8.42 3ie1C1 SER 421 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 3ie1C1 SER 421 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 3ie1C1 SER 421 HB3 0.01 0.29 -0.08 -0.04 3.93 4.11 3ie1C1 LEU 422 H 0.01 0.17 0.14 -0.55 8.37 8.15 3ie1C1 LEU 422 HA 0.02 0.17 0.85 -0.75 4.35 4.64 3ie1C1 LEU 422 HB2 0.02 0.02 0.01 -0.04 1.64 1.65 3ie1C1 LEU 422 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 3ie1C1 LEU 422 HG 0.02 -0.07 -0.31 -0.04 1.64 1.24 3ie1C1 LEU 422 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 3ie1C1 LEU 422 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3ie1C1 ALA 423 H 0.03 0.43 0.17 -0.55 8.40 8.48 3ie1C1 ALA 423 HA 0.01 0.14 0.55 -0.75 4.34 4.28 3ie1C1 ALA 423 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3ie1C1 ARG 424 H 0.00 0.30 0.17 -0.55 8.46 8.39 3ie1C1 ARG 424 HA 0.06 0.05 0.80 -0.75 4.34 4.50 3ie1C1 ARG 424 HB2 0.02 0.01 0.16 -0.04 1.90 2.04 3ie1C1 ARG 424 HB3 0.04 0.00 0.06 -0.04 1.80 1.86 3ie1C1 ARG 424 HG2 0.02 -0.01 -0.17 -0.04 1.67 1.46 3ie1C1 ARG 424 HG3 0.01 0.09 0.07 -0.04 1.67 1.79 3ie1C1 ARG 424 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 3ie1C1 ARG 424 HD3 0.01 0.00 0.02 -0.04 3.22 3.22 3ie1C1 PHE 425 H 0.19 0.09 0.07 -0.55 8.34 8.13 3ie1C1 PHE 425 HA -0.05 0.03 0.30 -0.75 4.62 4.14 3ie1C1 PHE 425 HB2 0.02 -0.08 0.09 -0.04 3.15 3.14 3ie1C1 PHE 425 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 3ie1C1 PHE 425 HD2 0.06 -0.11 -0.32 -0.04 7.28 6.87 3ie1C1 PHE 425 HE2 0.23 0.05 -0.16 -0.04 7.38 7.45 3ie1C1 PHE 425 HZ 0.31 0.19 0.00 -0.04 7.32 7.79 3ie1C1 GLY 426 H -0.85 0.60 0.24 -0.55 8.43 7.87 3ie1C1 GLY 426 HA2 -0.63 0.03 0.40 -0.51 4.01 3.30 3ie1C1 GLY 426 HA3 -0.04 0.05 0.55 -0.51 4.01 4.06 3ie1C1 GLU 427 H -0.07 0.48 -0.50 -0.55 8.60 7.97 3ie1C1 GLU 427 HA -0.05 -0.02 0.61 -0.75 4.29 4.08 3ie1C1 GLU 427 HB2 -0.02 0.03 0.21 -0.04 2.09 2.27 3ie1C1 GLU 427 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 3ie1C1 GLU 427 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 3ie1C1 GLU 427 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 3ie1C1 GLY 428 H -0.06 0.09 0.24 -0.55 8.43 8.15 3ie1C1 GLY 428 HA2 -0.10 0.13 0.59 -0.51 4.01 4.12 3ie1C1 GLY 428 HA3 -0.06 -0.03 0.24 -0.51 4.01 3.65 3ie1C1 VAL 429 H -0.05 0.62 0.28 -0.55 8.24 8.54 3ie1C1 VAL 429 HA -0.02 0.20 0.93 -0.75 4.13 4.49 3ie1C1 VAL 429 HB -0.03 -0.08 0.10 -0.04 2.12 2.07 3ie1C1 VAL 429 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 3ie1C1 VAL 429 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3ie1C1 PRO 430 HA -0.01 0.14 0.73 -0.51 4.44 4.79 3ie1C1 PRO 430 HB2 -0.00 0.12 0.03 -0.04 2.28 2.38 3ie1C1 PRO 430 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 3ie1C1 PRO 430 HG2 -0.00 0.03 0.10 -0.04 2.03 2.11 3ie1C1 PRO 430 HG3 -0.00 0.00 0.07 -0.04 2.03 2.05 3ie1C1 PRO 430 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 3ie1C1 PRO 430 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 3ie1C1 VAL 431 H -0.00 1.03 0.32 -0.55 8.24 9.03 3ie1C1 VAL 431 HA 0.00 0.14 0.42 -0.75 4.13 3.93 3ie1C1 VAL 431 HB 0.00 0.10 -0.03 -0.04 2.12 2.16 3ie1C1 VAL 431 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 3ie1C1 VAL 431 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67