============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 3 1.000 35.961 33.088 112.536 -99.200 -91.000 HIS 7 0.900 32.008 27.032 99.707 -99.200 -91.000 TYR 12 0.840 24.289 12.780 100.219 -99.200 -91.000 HIS 13 0.900 29.404 18.120 101.264 -99.200 -91.000 TYR 21 0.840 33.401 16.046 100.071 -99.200 -91.000 HIS 23 0.900 43.267 16.338 106.246 -99.200 -91.000 PHE 58 1.000 40.339 13.436 97.751 -99.200 -91.000 PHE 85 1.000 35.319 40.549 90.630 -99.200 -91.000 PHE 122 1.000 35.058 37.842 83.564 -99.200 -91.000 TYR 129 0.840 48.373 29.302 79.128 -99.200 -91.000 TRP 131 1.040 47.129 39.883 82.655 -99.200 -91.000 TRP6 131 1.020 47.309 39.445 84.970 -99.200 -91.000 HIS 135 0.900 50.861 39.927 84.334 -99.200 -91.000 PHE 148 1.000 39.075 7.616 91.776 -99.200 -91.000 PHE 153 1.000 34.953 13.475 78.644 -99.200 -91.000 HIS 175 0.900 45.996 43.179 112.606 -99.200 -91.000 HIS 192 0.900 29.543 24.969 73.667 -99.200 -91.000 TYR 202 0.840 31.523 43.745 91.025 -99.200 -91.000 TRP 207 1.040 29.674 42.539 97.881 -99.200 -91.000 TRP6 207 1.020 29.744 43.378 95.674 -99.200 -91.000 HIS 214 0.900 24.312 55.601 102.772 -99.200 -91.000 TYR 217 0.840 26.585 45.209 111.481 -99.200 -91.000 HIS 229 0.900 19.058 26.716 90.866 -99.200 -91.000 HIS 241 0.900 24.008 45.531 98.613 -99.200 -91.000 HIS 249 0.900 19.632 32.317 112.607 -99.200 -91.000 PHE 259 1.000 19.462 30.379 96.247 -99.200 -91.000 PHE 264 1.000 15.171 38.260 88.668 -99.200 -91.000 PHE 289 1.000 31.381 31.553 113.552 -99.200 -91.000 TRP 291 1.040 27.053 26.552 108.642 -99.200 -91.000 TRP6 291 1.020 28.571 26.943 110.408 -99.200 -91.000 HIS 293 0.900 22.941 23.557 103.974 -99.200 -91.000 TYR 301 0.840 33.585 27.502 113.191 -99.200 -91.000 HIS 311 0.900 28.340 20.981 111.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a8iA1 GLY 41 HA2 0.09 -0.18 0.27 -0.51 4.01 3.67 2a8iA1 GLY 41 HA3 0.10 0.08 0.18 -0.51 4.01 3.86 2a8iA1 GLY 42 H 0.12 0.10 0.13 -0.55 8.43 8.24 2a8iA1 GLY 42 HA2 0.11 0.14 0.36 -0.51 4.01 4.12 2a8iA1 GLY 42 HA3 0.09 0.11 0.49 -0.51 4.01 4.19 2a8iA1 PHE 43 H 0.16 0.55 0.30 -0.55 8.34 8.80 2a8iA1 PHE 43 HA 0.02 0.12 0.86 -0.75 4.62 4.87 2a8iA1 PHE 43 HB2 0.04 -0.01 -0.23 -0.04 3.15 2.90 2a8iA1 PHE 43 HB3 0.04 -0.02 -0.03 -0.04 3.06 3.01 2a8iA1 PHE 43 HD2 0.01 -0.04 -0.16 -0.04 7.28 7.05 2a8iA1 PHE 43 HE2 -0.15 0.01 -0.14 -0.04 7.38 7.05 2a8iA1 PHE 43 HZ -1.43 -0.03 -0.09 -0.04 7.32 5.73 2a8iA1 VAL 44 H -0.83 0.27 0.24 -0.55 8.24 7.38 2a8iA1 VAL 44 HA -0.03 0.29 1.05 -0.75 4.13 4.69 2a8iA1 VAL 44 HB -0.09 -0.04 -0.16 -0.04 2.12 1.79 2a8iA1 VAL 44 HG13 -0.20 0.01 -0.05 -0.04 0.97 0.69 2a8iA1 VAL 44 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 2a8iA1 LEU 45 H 0.02 0.63 0.34 -0.55 8.37 8.82 2a8iA1 LEU 45 HA 0.03 0.25 1.02 -0.75 4.35 4.90 2a8iA1 LEU 45 HB2 0.29 -0.02 -0.08 -0.04 1.64 1.79 2a8iA1 LEU 45 HB3 0.21 -0.04 0.07 -0.04 1.64 1.84 2a8iA1 LEU 45 HG 0.23 -0.01 -0.23 -0.04 1.64 1.59 2a8iA1 LEU 45 HD13 0.28 0.04 -0.06 -0.04 0.93 1.16 2a8iA1 LEU 45 HD23 0.44 -0.01 -0.05 -0.04 0.89 1.23 2a8iA1 VAL 46 H 0.01 0.81 0.44 -0.55 8.24 8.95 2a8iA1 VAL 46 HA 0.01 0.18 1.20 -0.75 4.13 4.77 2a8iA1 VAL 46 HB -0.07 0.11 0.18 -0.04 2.12 2.30 2a8iA1 VAL 46 HG13 -0.05 -0.04 -0.22 -0.04 0.97 0.62 2a8iA1 VAL 46 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 2a8iA1 HIS 47 H -0.18 0.60 0.40 -0.55 8.41 8.68 2a8iA1 HIS 47 HA -0.07 0.30 0.96 -0.75 4.63 5.06 2a8iA1 HIS 47 HB2 -0.04 0.18 0.03 -0.04 3.26 3.40 2a8iA1 HIS 47 HB3 0.02 -0.05 -0.28 -0.04 3.20 2.84 2a8iA1 HIS 47 HD2 0.04 -0.02 -0.28 -0.04 6.97 6.67 2a8iA1 HIS 47 HE1 0.03 0.01 -0.42 -0.04 7.75 7.32 2a8iA1 ALA 48 H 0.05 0.68 0.15 -0.55 8.40 8.73 2a8iA1 ALA 48 HA 0.06 0.17 0.92 -0.75 4.34 4.74 2a8iA1 ALA 48 HB3 0.10 -0.03 0.05 -0.04 1.41 1.49 2a8iA1 GLY 49 H 0.69 -0.01 -0.21 -0.55 8.43 8.36 2a8iA1 GLY 49 HA2 0.13 -0.07 0.45 -0.51 4.01 4.01 2a8iA1 GLY 49 HA3 0.10 0.08 0.64 -0.51 4.01 4.32 2a8iA1 ALA 50 H -0.00 0.24 0.17 -0.55 8.40 8.26 2a8iA1 ALA 50 HA -0.03 0.32 0.87 -0.75 4.34 4.75 2a8iA1 ALA 50 HB3 -0.04 -0.04 -0.15 -0.04 1.41 1.14 2a8iA1 GLY 51 H -0.01 0.58 -0.11 -0.55 8.43 8.35 2a8iA1 GLY 51 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2a8iA1 GLY 51 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 2a8iA1 TYR 52 H -0.18 0.30 0.01 -0.55 8.29 7.87 2a8iA1 TYR 52 HA -0.08 0.10 0.75 -0.75 4.56 4.58 2a8iA1 TYR 52 HB2 -0.05 0.02 -0.13 -0.04 3.06 2.85 2a8iA1 TYR 52 HB3 -0.09 0.03 0.07 -0.04 2.98 2.95 2a8iA1 TYR 52 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2a8iA1 TYR 52 HE2 0.00 0.03 -0.08 -0.04 6.85 6.76 2a8iA1 HIS 53 H -0.18 0.22 -0.06 -0.55 8.41 7.84 2a8iA1 HIS 53 HA -0.32 0.18 0.84 -0.75 4.63 4.58 2a8iA1 HIS 53 HB2 -0.26 -0.02 0.06 -0.04 3.26 3.00 2a8iA1 HIS 53 HB3 -0.22 0.02 -0.06 -0.04 3.20 2.89 2a8iA1 HIS 53 HD2 -2.16 -0.02 -0.08 -0.04 6.97 4.66 2a8iA1 HIS 53 HE1 -0.24 0.12 -0.71 -0.04 7.75 6.87 2a8iA1 SER 54 H -0.35 0.20 0.02 -0.55 8.46 7.78 2a8iA1 SER 54 HA -0.38 0.12 0.38 -0.75 4.49 3.86 2a8iA1 SER 54 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.94 2a8iA1 SER 54 HB3 -0.19 0.13 0.09 -0.04 3.93 3.92 2a8iA1 GLU 55 H -0.03 0.19 0.19 -0.55 8.60 8.41 2a8iA1 GLU 55 HA -0.02 0.13 0.41 -0.75 4.29 4.06 2a8iA1 GLU 55 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 2a8iA1 GLU 55 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 2a8iA1 GLU 55 HG2 0.02 -0.07 0.17 -0.04 2.34 2.42 2a8iA1 GLU 55 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 2a8iA1 SER 56 H -0.04 0.04 -0.20 -0.55 8.46 7.72 2a8iA1 SER 56 HA -0.04 0.14 0.45 -0.75 4.49 4.28 2a8iA1 SER 56 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 2a8iA1 SER 56 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 2a8iA1 LYS 57 H -0.05 0.19 -0.38 -0.55 8.42 7.62 2a8iA1 LYS 57 HA -0.17 0.20 0.85 -0.75 4.32 4.45 2a8iA1 LYS 57 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 2a8iA1 LYS 57 HB3 -0.29 0.04 0.10 -0.04 1.79 1.59 2a8iA1 LYS 57 HG2 -0.20 0.07 -0.10 -0.04 1.46 1.19 2a8iA1 LYS 57 HG3 -0.11 -0.13 -0.17 -0.04 1.46 1.01 2a8iA1 LYS 57 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.55 2a8iA1 LYS 57 HD3 -0.21 0.07 0.01 -0.04 1.68 1.51 2a8iA1 LYS 57 HE2 -0.15 0.04 -0.00 -0.04 2.99 2.84 2a8iA1 LYS 57 HE3 -0.20 0.02 -0.02 -0.04 2.99 2.75 2a8iA1 ALA 58 H -0.01 0.30 -0.22 -0.55 8.40 7.92 2a8iA1 ALA 58 HA 0.18 0.04 0.29 -0.75 4.34 4.10 2a8iA1 ALA 58 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2a8iA1 LYS 59 H -0.03 0.20 -0.27 -0.55 8.42 7.77 2a8iA1 LYS 59 HA -0.01 0.04 0.29 -0.75 4.32 3.89 2a8iA1 LYS 59 HB2 -0.05 0.05 0.05 -0.04 1.87 1.88 2a8iA1 LYS 59 HB3 -0.08 0.02 -0.04 -0.04 1.79 1.66 2a8iA1 LYS 59 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 2a8iA1 LYS 59 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2a8iA1 LYS 59 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2a8iA1 LYS 59 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 2a8iA1 LYS 59 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2a8iA1 LYS 59 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2a8iA1 GLU 60 H -0.15 0.18 -0.26 -0.55 8.60 7.82 2a8iA1 GLU 60 HA -0.05 0.02 0.41 -0.75 4.29 3.92 2a8iA1 GLU 60 HB2 -0.52 0.14 0.12 -0.04 2.09 1.79 2a8iA1 GLU 60 HB3 -0.49 0.01 0.00 -0.04 1.99 1.47 2a8iA1 GLU 60 HG2 -0.25 -0.06 0.05 -0.04 2.34 2.04 2a8iA1 GLU 60 HG3 -0.54 0.02 0.04 -0.04 2.34 1.82 2a8iA1 TYR 61 H -0.09 0.38 -0.14 -0.55 8.29 7.90 2a8iA1 TYR 61 HA 0.05 0.07 0.40 -0.75 4.56 4.32 2a8iA1 TYR 61 HB2 -0.04 0.08 0.15 -0.04 3.06 3.21 2a8iA1 TYR 61 HB3 -0.04 0.02 -0.03 -0.04 2.98 2.89 2a8iA1 TYR 61 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.04 2a8iA1 TYR 61 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 2a8iA1 LYS 62 H 0.08 0.57 -0.14 -0.55 8.42 8.38 2a8iA1 LYS 62 HA -0.01 0.04 0.34 -0.75 4.32 3.94 2a8iA1 LYS 62 HB2 0.02 0.10 0.02 -0.04 1.87 1.96 2a8iA1 LYS 62 HB3 -0.02 -0.06 -0.06 -0.04 1.79 1.61 2a8iA1 LYS 62 HG2 -0.08 0.00 -0.16 -0.04 1.46 1.19 2a8iA1 LYS 62 HG3 -0.02 0.16 -0.08 -0.04 1.46 1.48 2a8iA1 LYS 62 HD2 -0.03 0.02 -0.34 -0.04 1.69 1.30 2a8iA1 LYS 62 HD3 -0.08 -0.12 -0.26 -0.04 1.68 1.18 2a8iA1 LYS 62 HE2 -0.02 -0.05 -0.24 -0.04 2.99 2.64 2a8iA1 LYS 62 HE3 -0.01 0.03 -0.15 -0.04 2.99 2.82 2a8iA1 HIS 63 H 0.12 0.46 -0.28 -0.55 8.41 8.17 2a8iA1 HIS 63 HA -0.01 0.00 0.40 -0.75 4.63 4.26 2a8iA1 HIS 63 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 2a8iA1 HIS 63 HB3 0.02 0.14 0.14 -0.04 3.20 3.45 2a8iA1 HIS 63 HD2 0.05 0.04 -0.11 -0.04 6.97 6.89 2a8iA1 HIS 63 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2a8iA1 VAL 64 H 0.09 0.49 -0.15 -0.55 8.24 8.13 2a8iA1 VAL 64 HA -0.10 0.03 0.46 -0.75 4.13 3.77 2a8iA1 VAL 64 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 2a8iA1 VAL 64 HG13 0.12 0.05 0.06 -0.04 0.97 1.15 2a8iA1 VAL 64 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2a8iA1 CYS 65 H -0.01 0.39 -0.35 -0.55 8.50 7.98 2a8iA1 CYS 65 HA -0.05 0.04 0.27 -0.75 4.58 4.08 2a8iA1 CYS 65 HB2 -0.05 0.11 -0.03 -0.04 2.97 2.96 2a8iA1 CYS 65 HB3 -0.07 -0.08 -0.23 -0.04 2.97 2.55 2a8iA1 LYS 66 H -0.10 0.47 -0.32 -0.55 8.42 7.92 2a8iA1 LYS 66 HA -0.11 0.00 0.36 -0.75 4.32 3.82 2a8iA1 LYS 66 HB2 -0.08 0.04 0.03 -0.04 1.87 1.82 2a8iA1 LYS 66 HB3 -0.16 0.14 0.14 -0.04 1.79 1.87 2a8iA1 LYS 66 HG2 -0.10 -0.03 -0.28 -0.04 1.46 1.02 2a8iA1 LYS 66 HG3 -0.08 -0.05 -0.03 -0.04 1.46 1.26 2a8iA1 LYS 66 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2a8iA1 LYS 66 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.59 2a8iA1 LYS 66 HE2 -0.04 0.05 0.01 -0.04 2.99 2.97 2a8iA1 LYS 66 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 2a8iA1 ARG 67 H -0.23 0.57 -0.13 -0.55 8.46 8.13 2a8iA1 ARG 67 HA -0.12 -0.00 0.38 -0.75 4.34 3.84 2a8iA1 ARG 67 HB2 -0.16 0.13 0.10 -0.04 1.90 1.92 2a8iA1 ARG 67 HB3 -0.11 -0.05 -0.00 -0.04 1.80 1.60 2a8iA1 ARG 67 HG2 -0.31 -0.08 0.01 -0.04 1.67 1.25 2a8iA1 ARG 67 HG3 -0.66 0.17 0.02 -0.04 1.67 1.16 2a8iA1 ARG 67 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2a8iA1 ARG 67 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 2a8iA1 ALA 68 H -0.09 0.56 -0.33 -0.55 8.40 7.99 2a8iA1 ALA 68 HA -0.06 0.02 0.37 -0.75 4.34 3.92 2a8iA1 ALA 68 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2a8iA1 CYS 69 H -0.09 0.49 -0.34 -0.55 8.50 8.00 2a8iA1 CYS 69 HA -0.09 -0.02 0.32 -0.75 4.58 4.04 2a8iA1 CYS 69 HB2 -0.12 0.17 0.09 -0.04 2.97 3.07 2a8iA1 CYS 69 HB3 -0.14 -0.05 -0.15 -0.04 2.97 2.59 2a8iA1 GLN 70 H -0.08 0.50 -0.21 -0.55 8.47 8.13 2a8iA1 GLN 70 HA -0.06 0.02 0.33 -0.75 4.36 3.90 2a8iA1 GLN 70 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 2a8iA1 GLN 70 HB3 -0.04 -0.04 -0.00 -0.04 2.02 1.89 2a8iA1 GLN 70 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 2a8iA1 GLN 70 HG3 -0.08 0.39 0.09 -0.04 2.39 2.75 2a8iA1 GLN 70 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.84 2a8iA1 GLN 70 HE22 -0.05 0.01 0.00 -0.04 7.69 7.62 2a8iA1 LYS 71 H -0.05 0.57 -0.20 -0.55 8.42 8.18 2a8iA1 LYS 71 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 2a8iA1 LYS 71 HB2 -0.04 0.13 -0.04 -0.04 1.87 1.88 2a8iA1 LYS 71 HB3 -0.03 -0.07 -0.16 -0.04 1.79 1.49 2a8iA1 LYS 71 HG2 -0.05 0.21 0.04 -0.04 1.46 1.62 2a8iA1 LYS 71 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2a8iA1 LYS 71 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 2a8iA1 LYS 71 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2a8iA1 LYS 71 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2a8iA1 LYS 71 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2a8iA1 ALA 72 H -0.05 0.43 -0.44 -0.55 8.40 7.80 2a8iA1 ALA 72 HA -0.03 0.05 0.42 -0.75 4.34 4.04 2a8iA1 ALA 72 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.32 2a8iA1 ILE 73 H -0.05 0.62 -0.09 -0.55 8.25 8.18 2a8iA1 ILE 73 HA -0.02 -0.04 0.31 -0.75 4.18 3.68 2a8iA1 ILE 73 HB -0.04 0.11 0.05 -0.04 1.89 1.97 2a8iA1 ILE 73 HG12 -0.05 0.06 -0.27 -0.04 1.49 1.19 2a8iA1 ILE 73 HG13 -0.04 -0.11 -0.16 -0.04 1.21 0.85 2a8iA1 ILE 73 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 2a8iA1 ILE 73 HD13 -0.11 -0.03 -0.16 -0.04 0.88 0.53 2a8iA1 GLU 74 H -0.02 0.67 -0.23 -0.55 8.60 8.48 2a8iA1 GLU 74 HA -0.01 0.01 0.33 -0.75 4.29 3.87 2a8iA1 GLU 74 HB2 -0.02 0.14 0.08 -0.04 2.09 2.25 2a8iA1 GLU 74 HB3 -0.01 -0.06 -0.04 -0.04 1.99 1.85 2a8iA1 GLU 74 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2a8iA1 GLU 74 HG3 -0.02 0.30 0.02 -0.04 2.34 2.60 2a8iA1 LYS 75 H -0.01 0.44 -0.30 -0.55 8.42 8.00 2a8iA1 LYS 75 HA 0.00 0.01 0.31 -0.75 4.32 3.89 2a8iA1 LYS 75 HB2 -0.01 0.21 0.12 -0.04 1.87 2.15 2a8iA1 LYS 75 HB3 -0.00 -0.13 -0.18 -0.04 1.79 1.44 2a8iA1 LYS 75 HG2 -0.01 0.15 0.04 -0.04 1.46 1.60 2a8iA1 LYS 75 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2a8iA1 LYS 75 HD2 -0.00 -0.10 -0.11 -0.04 1.69 1.44 2a8iA1 LYS 75 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 2a8iA1 LYS 75 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2a8iA1 LYS 75 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 2a8iA1 LEU 76 H 0.00 0.47 -0.18 -0.55 8.37 8.12 2a8iA1 LEU 76 HA 0.03 0.04 0.36 -0.75 4.35 4.02 2a8iA1 LEU 76 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 2a8iA1 LEU 76 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 2a8iA1 LEU 76 HG 0.00 0.15 -0.05 -0.04 1.64 1.71 2a8iA1 LEU 76 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2a8iA1 LEU 76 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.70 2a8iA1 GLN 77 H 0.02 0.72 -0.05 -0.55 8.47 8.61 2a8iA1 GLN 77 HA 0.04 0.05 0.42 -0.75 4.36 4.11 2a8iA1 GLN 77 HB2 0.01 0.08 0.08 -0.04 2.15 2.29 2a8iA1 GLN 77 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2a8iA1 GLN 77 HG2 0.02 -0.01 -0.00 -0.04 2.40 2.37 2a8iA1 GLN 77 HG3 0.02 0.10 0.04 -0.04 2.39 2.51 2a8iA1 GLN 77 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2a8iA1 GLN 77 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2a8iA1 ALA 78 H 0.02 0.36 -0.52 -0.55 8.40 7.72 2a8iA1 ALA 78 HA 0.01 0.05 0.55 -0.75 4.34 4.20 2a8iA1 ALA 78 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2a8iA1 GLY 79 H 0.05 0.52 -0.60 -0.55 8.43 7.86 2a8iA1 GLY 79 HA2 0.09 0.02 0.31 -0.51 4.01 3.92 2a8iA1 GLY 79 HA3 0.05 0.01 0.47 -0.51 4.01 4.02 2a8iA1 ALA 80 H 0.02 0.56 -0.13 -0.55 8.40 8.30 2a8iA1 ALA 80 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2a8iA1 ALA 80 HB3 0.00 -0.04 -0.09 -0.04 1.41 1.24 2a8iA1 LEU 81 H 0.00 0.07 0.12 -0.55 8.37 8.01 2a8iA1 LEU 81 HA -0.02 0.16 0.48 -0.75 4.35 4.22 2a8iA1 LEU 81 HB2 -0.00 -0.14 0.09 -0.04 1.64 1.54 2a8iA1 LEU 81 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 2a8iA1 LEU 81 HG -0.00 0.08 0.05 -0.04 1.64 1.72 2a8iA1 LEU 81 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2a8iA1 LEU 81 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 2a8iA1 ALA 82 H -0.02 0.18 0.10 -0.55 8.40 8.11 2a8iA1 ALA 82 HA -0.01 0.15 0.27 -0.75 4.34 3.99 2a8iA1 ALA 82 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 2a8iA1 THR 83 H -0.01 0.09 -0.25 -0.55 8.28 7.56 2a8iA1 THR 83 HA -0.01 0.09 0.34 -0.75 4.39 4.06 2a8iA1 THR 83 HB -0.02 0.08 -0.08 -0.04 4.32 4.27 2a8iA1 THR 83 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 2a8iA1 ASP 84 H -0.01 0.08 -0.31 -0.55 8.40 7.62 2a8iA1 ASP 84 HA -0.00 0.07 0.33 -0.75 4.63 4.27 2a8iA1 ASP 84 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 2a8iA1 ASP 84 HB3 -0.00 0.06 -0.02 -0.04 2.70 2.69 2a8iA1 ALA 85 H -0.01 0.30 -0.61 -0.55 8.40 7.54 2a8iA1 ALA 85 HA -0.01 0.09 0.41 -0.75 4.34 4.07 2a8iA1 ALA 85 HB3 -0.01 0.06 -0.04 -0.04 1.41 1.38 2a8iA1 VAL 86 H -0.01 0.50 -0.11 -0.55 8.24 8.08 2a8iA1 VAL 86 HA -0.01 0.06 0.29 -0.75 4.13 3.71 2a8iA1 VAL 86 HB -0.00 -0.03 -0.21 -0.04 2.12 1.83 2a8iA1 VAL 86 HG13 0.01 0.03 -0.30 -0.04 0.97 0.67 2a8iA1 VAL 86 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 2a8iA1 THR 87 H -0.01 0.49 -0.41 -0.55 8.28 7.79 2a8iA1 THR 87 HA -0.02 0.00 0.31 -0.75 4.39 3.93 2a8iA1 THR 87 HB -0.01 0.11 0.00 -0.04 4.32 4.38 2a8iA1 THR 87 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.91 2a8iA1 ALA 88 H -0.01 0.47 -0.35 -0.55 8.40 7.96 2a8iA1 ALA 88 HA -0.02 -0.01 0.32 -0.75 4.34 3.89 2a8iA1 ALA 88 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.39 2a8iA1 ALA 89 H -0.02 0.40 -0.34 -0.55 8.40 7.89 2a8iA1 ALA 89 HA -0.04 0.09 0.40 -0.75 4.34 4.04 2a8iA1 ALA 89 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.32 2a8iA1 LEU 90 H -0.03 0.57 -0.24 -0.55 8.37 8.12 2a8iA1 LEU 90 HA -0.04 0.02 0.30 -0.75 4.35 3.88 2a8iA1 LEU 90 HB2 -0.02 0.12 0.07 -0.04 1.64 1.76 2a8iA1 LEU 90 HB3 -0.02 -0.11 -0.15 -0.04 1.64 1.32 2a8iA1 LEU 90 HG -0.02 -0.04 -0.17 -0.04 1.64 1.36 2a8iA1 LEU 90 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 2a8iA1 LEU 90 HD23 -0.04 0.09 -0.17 -0.04 0.89 0.73 2a8iA1 VAL 91 H -0.02 0.66 -0.25 -0.55 8.24 8.08 2a8iA1 VAL 91 HA -0.01 -0.07 0.35 -0.75 4.13 3.64 2a8iA1 VAL 91 HB -0.02 0.16 0.10 -0.04 2.12 2.32 2a8iA1 VAL 91 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2a8iA1 VAL 91 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 2a8iA1 GLU 92 H -0.03 0.45 -0.28 -0.55 8.60 8.20 2a8iA1 GLU 92 HA -0.03 0.00 0.33 -0.75 4.29 3.84 2a8iA1 GLU 92 HB2 -0.04 0.02 0.04 -0.04 2.09 2.07 2a8iA1 GLU 92 HB3 -0.04 0.17 0.10 -0.04 1.99 2.17 2a8iA1 GLU 92 HG2 -0.06 -0.06 -0.47 -0.04 2.34 1.70 2a8iA1 GLU 92 HG3 -0.05 0.03 -0.25 -0.04 2.34 2.03 2a8iA1 LEU 93 H -0.03 0.41 -0.19 -0.55 8.37 8.02 2a8iA1 LEU 93 HA -0.01 0.01 0.37 -0.75 4.35 3.97 2a8iA1 LEU 93 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 2a8iA1 LEU 93 HB3 -0.03 -0.02 -0.07 -0.04 1.64 1.48 2a8iA1 LEU 93 HG -0.05 0.01 -0.06 -0.04 1.64 1.51 2a8iA1 LEU 93 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 2a8iA1 LEU 93 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 2a8iA1 GLU 94 H -0.02 0.63 -0.18 -0.55 8.60 8.49 2a8iA1 GLU 94 HA -0.00 0.04 0.25 -0.75 4.29 3.83 2a8iA1 GLU 94 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 2a8iA1 GLU 94 HB3 -0.00 -0.03 -0.12 -0.04 1.99 1.80 2a8iA1 GLU 94 HG2 0.00 -0.10 -0.14 -0.04 2.34 2.06 2a8iA1 GLU 94 HG3 -0.01 0.25 -0.05 -0.04 2.34 2.49 2a8iA1 ASP 95 H -0.02 0.51 -0.15 -0.55 8.40 8.19 2a8iA1 ASP 95 HA -0.03 0.01 0.30 -0.75 4.63 4.15 2a8iA1 ASP 95 HB2 -0.03 0.10 0.09 -0.04 2.71 2.83 2a8iA1 ASP 95 HB3 -0.04 -0.09 0.01 -0.04 2.70 2.53 2a8iA1 SER 96 H -0.04 0.24 -0.58 -0.55 8.46 7.54 2a8iA1 SER 96 HA -0.16 0.00 0.49 -0.75 4.49 4.07 2a8iA1 SER 96 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2a8iA1 SER 96 HB3 0.00 0.25 0.12 -0.04 3.93 4.27 2a8iA1 PRO 97 HA -0.12 0.31 0.58 -0.51 4.44 4.70 2a8iA1 PRO 97 HB2 -0.16 -0.10 0.14 -0.04 2.28 2.12 2a8iA1 PRO 97 HB3 -0.17 0.10 0.18 -0.04 2.02 2.09 2a8iA1 PRO 97 HG2 -1.44 -0.05 0.02 -0.04 2.03 0.53 2a8iA1 PRO 97 HG3 -0.44 -0.02 0.10 -0.04 2.03 1.64 2a8iA1 PRO 97 HD2 -0.64 -0.02 0.26 -0.04 3.68 3.23 2a8iA1 PRO 97 HD3 -0.29 0.23 0.28 -0.04 3.65 3.83 2a8iA1 PHE 98 H -0.36 0.00 -0.49 -0.55 8.34 6.94 2a8iA1 PHE 98 HA 0.00 0.13 0.67 -0.75 4.62 4.67 2a8iA1 PHE 98 HB2 -0.07 0.04 -0.07 -0.04 3.15 3.01 2a8iA1 PHE 98 HB3 -0.16 -0.05 0.09 -0.04 3.06 2.90 2a8iA1 PHE 98 HD2 -0.05 0.06 -0.09 -0.04 7.28 7.16 2a8iA1 PHE 98 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 2a8iA1 PHE 98 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 2a8iA1 THR 99 H 0.06 0.45 -0.26 -0.55 8.28 7.98 2a8iA1 THR 99 HA 0.17 0.18 1.02 -0.75 4.39 5.00 2a8iA1 THR 99 HB 0.08 -0.03 -0.10 -0.04 4.32 4.22 2a8iA1 THR 99 HG23 0.15 -0.06 -0.10 -0.04 1.22 1.17 2a8iA1 ASN 100 H 0.10 0.51 0.08 -0.55 8.53 8.66 2a8iA1 ASN 100 HA 0.06 0.17 0.39 -0.75 4.76 4.62 2a8iA1 ASN 100 HB2 0.07 0.16 0.07 -0.04 2.88 3.13 2a8iA1 ASN 100 HB3 0.06 -0.06 -0.10 -0.04 2.79 2.65 2a8iA1 ASN 100 HD21 0.04 0.40 0.11 -0.04 7.03 7.54 2a8iA1 ASN 100 HD22 0.05 0.33 0.20 -0.04 7.74 8.28 2a8iA1 ALA 101 H 0.04 0.89 -0.21 -0.55 8.40 8.57 2a8iA1 ALA 101 HA 0.03 -0.14 0.18 -0.75 4.34 3.65 2a8iA1 ALA 101 HB3 0.02 0.03 -0.23 -0.04 1.41 1.19 2a8iA1 GLY 102 H 0.02 -0.04 -0.02 -0.55 8.43 7.84 2a8iA1 GLY 102 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 2a8iA1 GLY 102 HA3 0.00 0.11 0.24 -0.51 4.01 3.85 2a8iA1 GLY 104 HA2 0.02 -0.24 0.28 -0.51 4.01 3.56 2a8iA1 GLY 104 HA3 0.01 0.10 0.17 -0.51 4.01 3.78 2a8iA1 SER 105 H 0.01 0.49 0.20 -0.55 8.46 8.62 2a8iA1 SER 105 HA 0.04 -0.15 0.28 -0.75 4.49 3.91 2a8iA1 SER 105 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2a8iA1 SER 105 HB3 0.02 0.00 0.00 -0.04 3.93 3.92 2a8iA1 ASN 106 H 0.04 -0.02 0.09 -0.55 8.53 8.09 2a8iA1 ASN 106 HA 0.06 -0.01 0.39 -0.75 4.76 4.44 2a8iA1 ASN 106 HB2 0.04 0.09 -0.12 -0.04 2.88 2.85 2a8iA1 ASN 106 HB3 0.06 0.08 -0.02 -0.04 2.79 2.86 2a8iA1 ASN 106 HD21 0.06 -0.06 -0.12 -0.04 7.03 6.88 2a8iA1 ASN 106 HD22 0.07 0.10 -0.00 -0.04 7.74 7.86 2a8iA1 LEU 107 H 0.05 0.03 0.16 -0.55 8.37 8.06 2a8iA1 LEU 107 HA -0.07 0.13 0.44 -0.75 4.35 4.09 2a8iA1 LEU 107 HB2 -0.08 -0.05 0.12 -0.04 1.64 1.59 2a8iA1 LEU 107 HB3 -0.48 -0.10 -0.08 -0.04 1.64 0.94 2a8iA1 LEU 107 HG -0.21 0.00 -0.37 -0.04 1.64 1.02 2a8iA1 LEU 107 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.68 2a8iA1 LEU 107 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.47 2a8iA1 ASN 108 H -0.06 0.64 0.31 -0.55 8.53 8.86 2a8iA1 ASN 108 HA 0.05 0.24 0.51 -0.75 4.76 4.81 2a8iA1 ASN 108 HB2 0.01 0.34 0.14 -0.04 2.88 3.33 2a8iA1 ASN 108 HB3 0.00 0.07 0.12 -0.04 2.79 2.94 2a8iA1 ASN 108 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 2a8iA1 ASN 108 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2a8iA1 LEU 109 H 0.04 0.72 -0.01 -0.55 8.37 8.57 2a8iA1 LEU 109 HA 0.16 0.09 0.32 -0.75 4.35 4.17 2a8iA1 LEU 109 HB2 0.01 0.15 -0.13 -0.04 1.64 1.63 2a8iA1 LEU 109 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.45 2a8iA1 LEU 109 HG 0.04 0.11 0.03 -0.04 1.64 1.79 2a8iA1 LEU 109 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.84 2a8iA1 LEU 109 HD23 0.05 -0.00 0.06 -0.04 0.89 0.95 2a8iA1 LEU 110 H -0.01 0.01 -0.30 -0.55 8.37 7.53 2a8iA1 LEU 110 HA 0.07 0.20 0.69 -0.75 4.35 4.56 2a8iA1 LEU 110 HB2 -0.05 -0.08 0.02 -0.04 1.64 1.49 2a8iA1 LEU 110 HB3 -0.04 0.03 0.05 -0.04 1.64 1.63 2a8iA1 LEU 110 HG -0.02 0.04 0.02 -0.04 1.64 1.65 2a8iA1 LEU 110 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 2a8iA1 LEU 110 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2a8iA1 GLY 111 H -0.14 0.63 -0.44 -0.55 8.43 7.93 2a8iA1 GLY 111 HA2 -1.44 0.09 0.21 -0.51 4.01 2.36 2a8iA1 GLY 111 HA3 -0.95 0.08 0.49 -0.51 4.01 3.12 2a8iA1 GLU 112 H -0.17 -0.04 -0.10 -0.55 8.60 7.73 2a8iA1 GLU 112 HA -0.14 0.27 0.87 -0.75 4.29 4.54 2a8iA1 GLU 112 HB2 -0.08 -0.12 -0.08 -0.04 2.09 1.77 2a8iA1 GLU 112 HB3 -0.07 0.03 -0.08 -0.04 1.99 1.83 2a8iA1 GLU 112 HG2 -0.08 0.02 -0.01 -0.04 2.34 2.22 2a8iA1 GLU 112 HG3 -0.11 0.14 -0.37 -0.04 2.34 1.96 2a8iA1 ILE 113 H -0.07 0.17 0.13 -0.55 8.25 7.93 2a8iA1 ILE 113 HA -0.03 0.27 0.94 -0.75 4.18 4.60 2a8iA1 ILE 113 HB -0.03 -0.08 0.12 -0.04 1.89 1.86 2a8iA1 ILE 113 HG12 -0.03 0.20 -0.29 -0.04 1.49 1.33 2a8iA1 ILE 113 HG13 -0.07 -0.16 -0.22 -0.04 1.21 0.72 2a8iA1 ILE 113 HG23 -0.00 0.03 -0.19 -0.04 0.93 0.73 2a8iA1 ILE 113 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 2a8iA1 GLU 114 H -0.00 0.41 0.14 -0.55 8.60 8.61 2a8iA1 GLU 114 HA 0.01 0.16 0.48 -0.75 4.29 4.19 2a8iA1 GLU 114 HB2 0.02 0.07 0.06 -0.04 2.09 2.19 2a8iA1 GLU 114 HB3 0.03 -0.15 -0.10 -0.04 1.99 1.73 2a8iA1 GLU 114 HG2 -0.00 0.07 -0.23 -0.04 2.34 2.14 2a8iA1 GLU 114 HG3 -0.01 -0.01 -0.45 -0.04 2.34 1.82 2a8iA1 CYS 115 H 0.03 0.73 0.20 -0.55 8.50 8.91 2a8iA1 CYS 115 HA 0.04 0.31 1.14 -0.75 4.58 5.31 2a8iA1 CYS 115 HB2 0.03 -0.00 0.07 -0.04 2.97 3.03 2a8iA1 CYS 115 HB3 0.03 -0.02 0.09 -0.04 2.97 3.04 2a8iA1 ASP 116 H 0.05 0.74 0.43 -0.55 8.40 9.07 2a8iA1 ASP 116 HA 0.08 0.29 1.00 -0.75 4.63 5.24 2a8iA1 ASP 116 HB2 0.06 -0.08 0.10 -0.04 2.71 2.75 2a8iA1 ASP 116 HB3 0.07 0.03 -0.04 -0.04 2.70 2.73 2a8iA1 ALA 117 H 0.05 0.63 0.35 -0.55 8.40 8.88 2a8iA1 ALA 117 HA 0.02 0.25 0.84 -0.75 4.34 4.70 2a8iA1 ALA 117 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.26 2a8iA1 SER 118 H -0.01 0.53 0.50 -0.55 8.46 8.94 2a8iA1 SER 118 HA -0.21 0.22 0.92 -0.75 4.49 4.66 2a8iA1 SER 118 HB2 -0.09 0.01 0.15 -0.04 3.95 3.97 2a8iA1 SER 118 HB3 0.00 0.03 0.02 -0.04 3.93 3.95 2a8iA1 ILE 119 H -0.35 0.63 0.33 -0.55 8.25 8.30 2a8iA1 ILE 119 HA -0.01 0.28 0.76 -0.75 4.18 4.45 2a8iA1 ILE 119 HB -0.05 -0.01 -0.11 -0.04 1.89 1.68 2a8iA1 ILE 119 HG12 -0.04 0.03 0.05 -0.04 1.49 1.49 2a8iA1 ILE 119 HG13 -0.02 0.22 0.10 -0.04 1.21 1.47 2a8iA1 ILE 119 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 2a8iA1 ILE 119 HD13 -0.03 -0.05 -0.08 -0.04 0.88 0.68 2a8iA1 ASP 121 HA -0.04 -0.12 0.40 -0.75 4.63 4.12 2a8iA1 ASP 121 HB2 -0.02 0.03 0.04 -0.04 2.71 2.72 2a8iA1 ASP 121 HB3 -0.02 -0.00 0.15 -0.04 2.70 2.78 2a8iA1 GLY 122 H -0.04 0.54 0.22 -0.55 8.43 8.60 2a8iA1 GLY 122 HA2 -0.09 0.29 0.08 -0.51 4.01 3.78 2a8iA1 GLY 122 HA3 -0.03 -0.04 0.19 -0.51 4.01 3.62 2a8iA1 LYS 123 H -0.02 0.03 -0.10 -0.55 8.42 7.77 2a8iA1 LYS 123 HA -0.01 0.15 0.53 -0.75 4.32 4.24 2a8iA1 LYS 123 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 2a8iA1 LYS 123 HB3 -0.01 -0.05 0.10 -0.04 1.79 1.79 2a8iA1 LYS 123 HG2 -0.01 0.08 -0.08 -0.04 1.46 1.42 2a8iA1 LYS 123 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2a8iA1 LYS 123 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.56 2a8iA1 LYS 123 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 2a8iA1 LYS 123 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2a8iA1 LYS 123 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2a8iA1 SER 124 H -0.02 -0.01 -0.06 -0.55 8.46 7.83 2a8iA1 SER 124 HA -0.01 0.20 0.67 -0.75 4.49 4.60 2a8iA1 SER 124 HB2 -0.00 0.08 0.12 -0.04 3.95 4.10 2a8iA1 SER 124 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 2a8iA1 LEU 125 H -0.04 0.25 -0.21 -0.55 8.37 7.82 2a8iA1 LEU 125 HA -0.11 0.17 0.39 -0.75 4.35 4.03 2a8iA1 LEU 125 HB2 -0.01 0.20 0.11 -0.04 1.64 1.90 2a8iA1 LEU 125 HB3 -0.04 -0.08 0.21 -0.04 1.64 1.69 2a8iA1 LEU 125 HG -0.01 0.05 -0.35 -0.04 1.64 1.28 2a8iA1 LEU 125 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2a8iA1 LEU 125 HD23 -0.06 0.00 0.14 -0.04 0.89 0.94 2a8iA1 ASN 126 H -0.01 -0.18 -0.47 -0.55 8.53 7.33 2a8iA1 ASN 126 HA 0.04 0.10 0.56 -0.75 4.76 4.70 2a8iA1 ASN 126 HB2 0.01 -0.07 -0.00 -0.04 2.88 2.77 2a8iA1 ASN 126 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.67 2a8iA1 ASN 126 HD21 0.01 0.06 -0.19 -0.04 7.03 6.87 2a8iA1 ASN 126 HD22 0.01 -0.06 -0.17 -0.04 7.74 7.48 2a8iA1 PHE 127 H 0.13 0.19 0.26 -0.55 8.34 8.36 2a8iA1 PHE 127 HA -0.03 0.31 1.08 -0.75 4.62 5.22 2a8iA1 PHE 127 HB2 0.10 0.08 -0.14 -0.04 3.15 3.15 2a8iA1 PHE 127 HB3 -0.02 -0.05 0.08 -0.04 3.06 3.02 2a8iA1 PHE 127 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 2a8iA1 PHE 127 HE2 -0.05 -0.06 -0.11 -0.04 7.38 7.13 2a8iA1 PHE 127 HZ -0.06 0.05 -0.26 -0.04 7.32 7.00 2a8iA1 GLY 128 H -0.89 0.46 0.32 -0.55 8.43 7.78 2a8iA1 GLY 128 HA2 -0.35 0.24 0.84 -0.51 4.01 4.23 2a8iA1 GLY 128 HA3 -0.30 0.14 0.42 -0.51 4.01 3.76 2a8iA1 ALA 129 H -0.26 0.57 0.41 -0.55 8.40 8.57 2a8iA1 ALA 129 HA -0.21 0.08 0.82 -0.75 4.34 4.28 2a8iA1 ALA 129 HB3 -0.31 -0.01 0.11 -0.04 1.41 1.16 2a8iA1 VAL 130 H 0.03 0.66 0.48 -0.55 8.24 8.86 2a8iA1 VAL 130 HA 0.14 0.40 1.10 -0.75 4.13 5.02 2a8iA1 VAL 130 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 2a8iA1 VAL 130 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.62 2a8iA1 VAL 130 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 2a8iA1 GLY 131 H 0.09 0.44 0.40 -0.55 8.43 8.82 2a8iA1 GLY 131 HA2 0.15 0.12 1.01 -0.51 4.01 4.77 2a8iA1 GLY 131 HA3 0.25 0.02 0.30 -0.51 4.01 4.07 2a8iA1 ALA 132 H 0.08 0.17 -0.01 -0.55 8.40 8.09 2a8iA1 ALA 132 HA 0.04 0.08 0.18 -0.75 4.34 3.89 2a8iA1 ALA 132 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2a8iA1 LEU 133 H 0.05 0.62 -0.11 -0.55 8.37 8.39 2a8iA1 LEU 133 HA 0.05 0.12 0.81 -0.75 4.35 4.58 2a8iA1 LEU 133 HB2 0.05 -0.02 -0.09 -0.04 1.64 1.54 2a8iA1 LEU 133 HB3 0.05 0.04 0.04 -0.04 1.64 1.73 2a8iA1 LEU 133 HG 0.09 0.02 -0.43 -0.04 1.64 1.27 2a8iA1 LEU 133 HD13 0.13 0.00 -0.18 -0.04 0.93 0.84 2a8iA1 LEU 133 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 2a8iA1 SER 134 H 0.03 0.17 0.20 -0.55 8.46 8.32 2a8iA1 SER 134 HA 0.01 0.26 0.96 -0.75 4.49 4.97 2a8iA1 SER 134 HB2 -0.05 -0.00 0.20 -0.04 3.95 4.06 2a8iA1 SER 134 HB3 -0.02 0.09 0.08 -0.04 3.93 4.04 2a8iA1 GLY 135 H -0.01 0.25 0.13 -0.55 8.43 8.25 2a8iA1 GLY 135 HA2 -0.00 0.23 0.37 -0.51 4.01 4.11 2a8iA1 GLY 135 HA3 -0.08 0.04 0.45 -0.51 4.01 3.91 2a8iA1 ILE 136 H 0.08 0.17 -0.41 -0.55 8.25 7.53 2a8iA1 ILE 136 HA 0.10 0.22 0.92 -0.75 4.18 4.67 2a8iA1 ILE 136 HB 0.09 -0.05 -0.22 -0.04 1.89 1.67 2a8iA1 ILE 136 HG12 0.30 0.04 -0.44 -0.04 1.49 1.36 2a8iA1 ILE 136 HG13 0.13 -0.04 -0.20 -0.04 1.21 1.06 2a8iA1 ILE 136 HG23 0.06 -0.00 -0.34 -0.04 0.93 0.60 2a8iA1 ILE 136 HD13 0.04 0.06 -0.14 -0.04 0.88 0.80 2a8iA1 LYS 137 H 0.04 0.32 -0.01 -0.55 8.42 8.22 2a8iA1 LYS 137 HA 0.02 0.14 0.33 -0.75 4.32 4.05 2a8iA1 LYS 137 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 2a8iA1 LYS 137 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 2a8iA1 LYS 137 HG2 -0.00 -0.02 -0.26 -0.04 1.46 1.15 2a8iA1 LYS 137 HG3 -0.00 0.07 -0.04 -0.04 1.46 1.45 2a8iA1 LYS 137 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2a8iA1 LYS 137 HD3 -0.00 -0.04 -0.08 -0.04 1.68 1.52 2a8iA1 LYS 137 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2a8iA1 LYS 137 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.99 2a8iA1 ASN 138 H 0.02 0.13 -0.18 -0.55 8.53 7.95 2a8iA1 ASN 138 HA 0.01 0.32 0.97 -0.75 4.76 5.31 2a8iA1 ASN 138 HB2 0.01 -0.00 0.10 -0.04 2.88 2.95 2a8iA1 ASN 138 HB3 0.00 -0.11 -0.00 -0.04 2.79 2.65 2a8iA1 ASN 138 HD21 -0.01 0.12 -0.06 -0.04 7.03 7.04 2a8iA1 ASN 138 HD22 -0.00 -0.05 -0.00 -0.04 7.74 7.64 2a8iA1 PRO 139 HA 0.03 0.06 0.27 -0.51 4.44 4.29 2a8iA1 PRO 139 HB2 0.02 0.01 -0.06 -0.04 2.28 2.20 2a8iA1 PRO 139 HB3 0.03 0.02 -0.14 -0.04 2.02 1.89 2a8iA1 PRO 139 HG2 0.03 -0.00 -0.02 -0.04 2.03 2.00 2a8iA1 PRO 139 HG3 0.04 0.11 -0.11 -0.04 2.03 2.03 2a8iA1 PRO 139 HD2 0.01 0.09 0.11 -0.04 3.68 3.85 2a8iA1 PRO 139 HD3 0.02 0.43 -0.49 -0.04 3.65 3.57 2a8iA1 VAL 140 H 0.00 0.19 -0.31 -0.55 8.24 7.57 2a8iA1 VAL 140 HA -0.02 0.06 0.22 -0.75 4.13 3.64 2a8iA1 VAL 140 HB -0.01 0.04 -0.05 -0.04 2.12 2.06 2a8iA1 VAL 140 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2a8iA1 VAL 140 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 2a8iA1 SER 141 H 0.01 0.32 -0.44 -0.55 8.46 7.80 2a8iA1 SER 141 HA 0.01 0.03 0.32 -0.75 4.49 4.10 2a8iA1 SER 141 HB2 0.03 0.20 0.05 -0.04 3.95 4.19 2a8iA1 SER 141 HB3 0.03 0.03 -0.06 -0.04 3.93 3.88 2a8iA1 VAL 142 H 0.03 0.34 -0.28 -0.55 8.24 7.78 2a8iA1 VAL 142 HA 0.14 0.10 0.37 -0.75 4.13 3.99 2a8iA1 VAL 142 HB 0.02 0.07 0.02 -0.04 2.12 2.19 2a8iA1 VAL 142 HG13 0.10 0.00 -0.14 -0.04 0.97 0.89 2a8iA1 VAL 142 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 2a8iA1 ALA 143 H -0.03 0.43 -0.18 -0.55 8.40 8.07 2a8iA1 ALA 143 HA -0.16 0.02 0.16 -0.75 4.34 3.61 2a8iA1 ALA 143 HB3 -0.12 0.07 -0.20 -0.04 1.41 1.12 2a8iA1 ASN 144 H -0.03 0.57 -0.37 -0.55 8.53 8.15 2a8iA1 ASN 144 HA -0.05 0.01 0.35 -0.75 4.76 4.32 2a8iA1 ASN 144 HB2 -0.02 0.02 -0.00 -0.04 2.88 2.84 2a8iA1 ASN 144 HB3 0.01 0.14 0.07 -0.04 2.79 2.97 2a8iA1 ASN 144 HD21 0.01 -0.07 -0.14 -0.04 7.03 6.78 2a8iA1 ASN 144 HD22 0.01 0.07 -0.11 -0.04 7.74 7.68 2a8iA1 ARG 145 H 0.05 0.52 -0.22 -0.55 8.46 8.25 2a8iA1 ARG 145 HA 0.10 -0.02 0.44 -0.75 4.34 4.10 2a8iA1 ARG 145 HB2 0.13 0.07 0.10 -0.04 1.90 2.17 2a8iA1 ARG 145 HB3 0.36 0.08 0.07 -0.04 1.80 2.27 2a8iA1 ARG 145 HG2 0.09 0.08 -0.01 -0.04 1.67 1.79 2a8iA1 ARG 145 HG3 0.31 -0.03 -0.07 -0.04 1.67 1.84 2a8iA1 ARG 145 HD2 0.10 -0.10 0.10 -0.04 3.22 3.28 2a8iA1 ARG 145 HD3 0.07 0.02 0.00 -0.04 3.22 3.28 2a8iA1 LEU 146 H -0.07 0.50 -0.25 -0.55 8.37 8.01 2a8iA1 LEU 146 HA -0.17 0.04 0.46 -0.75 4.35 3.93 2a8iA1 LEU 146 HB2 -0.27 0.04 0.16 -0.04 1.64 1.53 2a8iA1 LEU 146 HB3 -0.31 0.10 0.06 -0.04 1.64 1.44 2a8iA1 LEU 146 HG -0.91 0.06 -0.08 -0.04 1.64 0.68 2a8iA1 LEU 146 HD13 -0.40 -0.06 -0.18 -0.04 0.93 0.26 2a8iA1 LEU 146 HD23 -1.51 0.01 -0.10 -0.04 0.89 -0.75 2a8iA1 LEU 147 H -0.08 0.37 -0.30 -0.55 8.37 7.81 2a8iA1 LEU 147 HA -0.05 0.16 0.30 -0.75 4.35 4.01 2a8iA1 LEU 147 HB2 -0.10 0.08 -0.03 -0.04 1.64 1.55 2a8iA1 LEU 147 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 2a8iA1 LEU 147 HG -0.03 0.00 -0.39 -0.04 1.64 1.18 2a8iA1 LEU 147 HD13 -0.05 0.02 -0.32 -0.04 0.93 0.54 2a8iA1 LEU 147 HD23 -0.01 -0.05 -0.26 -0.04 0.89 0.53 2a8iA1 CYS 148 H 0.02 0.54 -0.10 -0.55 8.50 8.42 2a8iA1 CYS 148 HA 0.02 -0.04 0.38 -0.75 4.58 4.19 2a8iA1 CYS 148 HB2 0.07 0.12 0.16 -0.04 2.97 3.28 2a8iA1 CYS 148 HB3 0.05 -0.03 -0.02 -0.04 2.97 2.93 2a8iA1 GLU 149 H 0.12 0.64 -0.14 -0.55 8.60 8.67 2a8iA1 GLU 149 HA 0.10 -0.02 0.43 -0.75 4.29 4.04 2a8iA1 GLU 149 HB2 0.21 0.16 0.15 -0.04 2.09 2.57 2a8iA1 GLU 149 HB3 0.21 -0.05 0.02 -0.04 1.99 2.14 2a8iA1 GLU 149 HG2 0.28 0.23 0.11 -0.04 2.34 2.92 2a8iA1 GLU 149 HG3 0.44 -0.04 0.01 -0.04 2.34 2.71 2a8iA1 GLY 150 H 0.04 0.56 -0.26 -0.55 8.43 8.22 2a8iA1 GLY 150 HA2 0.03 0.01 0.40 -0.51 4.01 3.95 2a8iA1 GLY 150 HA3 0.01 0.11 0.31 -0.51 4.01 3.94 2a8iA1 GLN 151 H 0.03 0.44 -0.30 -0.55 8.47 8.09 2a8iA1 GLN 151 HA 0.02 0.01 0.49 -0.75 4.36 4.13 2a8iA1 GLN 151 HB2 0.02 0.24 0.20 -0.04 2.15 2.57 2a8iA1 GLN 151 HB3 0.01 -0.08 0.00 -0.04 2.02 1.92 2a8iA1 GLN 151 HG2 0.01 0.13 0.01 -0.04 2.40 2.51 2a8iA1 GLN 151 HG3 0.01 -0.11 0.01 -0.04 2.39 2.25 2a8iA1 GLN 151 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 2a8iA1 GLN 151 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 2a8iA1 LYS 152 H 0.04 0.41 -0.16 -0.55 8.42 8.15 2a8iA1 LYS 152 HA 0.02 -0.03 0.45 -0.75 4.32 4.01 2a8iA1 LYS 152 HB2 0.05 0.22 0.20 -0.04 1.87 2.30 2a8iA1 LYS 152 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 2a8iA1 LYS 152 HG2 0.03 -0.06 0.04 -0.04 1.46 1.42 2a8iA1 LYS 152 HG3 0.04 0.11 0.04 -0.04 1.46 1.60 2a8iA1 LYS 152 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 2a8iA1 LYS 152 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 2a8iA1 LYS 152 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 2a8iA1 LYS 152 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.90 2a8iA1 GLY 153 H 0.04 0.38 -0.37 -0.55 8.43 7.93 2a8iA1 GLY 153 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 2a8iA1 GLY 153 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 2a8iA1 LYS 154 H 0.02 0.35 -0.47 -0.55 8.42 7.77 2a8iA1 LYS 154 HA 0.01 0.05 0.52 -0.75 4.32 4.15 2a8iA1 LYS 154 HB2 0.01 0.17 0.14 -0.04 1.87 2.15 2a8iA1 LYS 154 HB3 0.01 -0.09 0.05 -0.04 1.79 1.71 2a8iA1 LYS 154 HG2 0.01 -0.06 0.04 -0.04 1.46 1.42 2a8iA1 LYS 154 HG3 0.01 0.20 0.08 -0.04 1.46 1.71 2a8iA1 LYS 154 HD2 0.01 -0.02 0.07 -0.04 1.69 1.71 2a8iA1 LYS 154 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 2a8iA1 LYS 154 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2a8iA1 LYS 154 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2a8iA1 LEU 155 H 0.02 0.31 -0.30 -0.55 8.37 7.85 2a8iA1 LEU 155 HA 0.01 0.00 0.50 -0.75 4.35 4.10 2a8iA1 LEU 155 HB2 0.01 0.16 0.16 -0.04 1.64 1.94 2a8iA1 LEU 155 HB3 0.01 -0.06 0.17 -0.04 1.64 1.73 2a8iA1 LEU 155 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 2a8iA1 LEU 155 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 2a8iA1 LEU 155 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 2a8iA1 SER 156 H 0.01 0.63 -0.44 -0.55 8.46 8.12 2a8iA1 SER 156 HA 0.01 -0.04 0.31 -0.75 4.49 4.02 2a8iA1 SER 156 HB2 0.01 0.12 -0.03 -0.04 3.95 4.01 2a8iA1 SER 156 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 2a8iA1 ALA 157 H 0.02 0.28 -0.09 -0.55 8.40 8.06 2a8iA1 ALA 157 HA 0.02 -0.01 0.53 -0.75 4.34 4.13 2a8iA1 ALA 157 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 2a8iA1 GLY 158 H 0.02 0.03 0.02 -0.55 8.43 7.95 2a8iA1 GLY 158 HA2 0.02 -0.06 0.31 -0.51 4.01 3.77 2a8iA1 GLY 158 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 2a8iA1 ARG 159 H 0.02 -0.01 0.15 -0.55 8.46 8.08 2a8iA1 ARG 159 HA 0.02 0.01 0.48 -0.75 4.34 4.09 2a8iA1 ARG 159 HB2 0.01 -0.02 0.11 -0.04 1.90 1.97 2a8iA1 ARG 159 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 2a8iA1 ARG 159 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 2a8iA1 ARG 159 HG3 0.02 0.26 -0.28 -0.04 1.67 1.64 2a8iA1 ARG 159 HD2 0.02 -0.01 0.00 -0.04 3.22 3.18 2a8iA1 ARG 159 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 2a8iA1 ILE 160 H 0.01 -0.02 0.16 -0.55 8.25 7.85 2a8iA1 ILE 160 HA 0.02 0.16 0.36 -0.75 4.18 3.96 2a8iA1 ILE 160 HB 0.01 -0.10 0.11 -0.04 1.89 1.86 2a8iA1 ILE 160 HG12 0.01 0.08 0.07 -0.04 1.49 1.61 2a8iA1 ILE 160 HG13 0.01 -0.11 0.17 -0.04 1.21 1.24 2a8iA1 ILE 160 HG23 0.01 0.09 -0.00 -0.04 0.93 0.98 2a8iA1 ILE 160 HD13 0.00 -0.02 0.05 -0.04 0.88 0.87 2a8iA1 PRO 161 HA 0.05 0.05 0.46 -0.51 4.44 4.49 2a8iA1 PRO 161 HB2 0.04 0.04 -0.07 -0.04 2.28 2.25 2a8iA1 PRO 161 HB3 0.10 -0.02 0.06 -0.04 2.02 2.12 2a8iA1 PRO 161 HG2 0.06 0.06 -0.00 -0.04 2.03 2.10 2a8iA1 PRO 161 HG3 0.06 0.10 0.05 -0.04 2.03 2.21 2a8iA1 PRO 161 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 2a8iA1 PRO 161 HD3 0.03 0.21 0.19 -0.04 3.65 4.04 2a8iA1 PRO 162 HA -0.03 0.02 0.48 -0.51 4.44 4.40 2a8iA1 PRO 162 HB2 -0.26 0.00 -0.07 -0.04 2.28 1.91 2a8iA1 PRO 162 HB3 -0.11 0.01 0.05 -0.04 2.02 1.94 2a8iA1 PRO 162 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 2a8iA1 PRO 162 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2a8iA1 PRO 162 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2a8iA1 PRO 162 HD3 0.06 0.13 0.22 -0.04 3.65 4.02 2a8iA1 CYS 163 H 0.00 0.03 0.23 -0.55 8.50 8.22 2a8iA1 CYS 163 HA -0.08 0.28 0.92 -0.75 4.58 4.94 2a8iA1 CYS 163 HB2 0.12 0.08 0.04 -0.04 2.97 3.17 2a8iA1 CYS 163 HB3 0.03 0.09 0.04 -0.04 2.97 3.10 2a8iA1 PHE 164 H 0.06 0.02 0.11 -0.55 8.34 7.98 2a8iA1 PHE 164 HA -0.11 0.42 1.01 -0.75 4.62 5.19 2a8iA1 PHE 164 HB2 0.11 0.03 -0.18 -0.04 3.15 3.08 2a8iA1 PHE 164 HB3 0.01 -0.06 0.10 -0.04 3.06 3.08 2a8iA1 PHE 164 HD2 0.00 0.13 -0.11 -0.04 7.28 7.26 2a8iA1 PHE 164 HE2 0.03 -0.06 -0.25 -0.04 7.38 7.05 2a8iA1 PHE 164 HZ 0.04 -0.09 -0.17 -0.04 7.32 7.06 2a8iA1 LEU 165 H -0.04 0.57 0.33 -0.55 8.37 8.69 2a8iA1 LEU 165 HA -0.30 0.15 0.91 -0.75 4.35 4.36 2a8iA1 LEU 165 HB2 -0.26 0.02 0.03 -0.04 1.64 1.39 2a8iA1 LEU 165 HB3 -0.18 -0.06 -0.06 -0.04 1.64 1.31 2a8iA1 LEU 165 HG -0.42 -0.02 -0.35 -0.04 1.64 0.82 2a8iA1 LEU 165 HD13 -0.77 0.02 -0.10 -0.04 0.93 0.04 2a8iA1 LEU 165 HD23 -0.18 0.05 -0.04 -0.04 0.89 0.68 2a8iA1 VAL 166 H -0.22 0.19 0.19 -0.55 8.24 7.84 2a8iA1 VAL 166 HA -0.10 0.24 1.14 -0.75 4.13 4.66 2a8iA1 VAL 166 HB -0.09 0.04 0.06 -0.04 2.12 2.09 2a8iA1 VAL 166 HG13 -0.50 -0.02 -0.22 -0.04 0.97 0.19 2a8iA1 VAL 166 HG23 -0.16 -0.01 -0.09 -0.04 0.95 0.65 2a8iA1 GLY 167 H -0.01 0.53 0.21 -0.55 8.43 8.61 2a8iA1 GLY 167 HA2 0.01 0.41 0.51 -0.51 4.01 4.43 2a8iA1 GLY 167 HA3 -0.00 -0.07 0.46 -0.51 4.01 3.89 2a8iA1 GLU 168 H 0.02 0.16 0.25 -0.55 8.60 8.48 2a8iA1 GLU 168 HA 0.08 0.10 0.50 -0.75 4.29 4.21 2a8iA1 GLU 168 HB2 0.01 0.04 0.18 -0.04 2.09 2.28 2a8iA1 GLU 168 HB3 0.03 -0.01 0.19 -0.04 1.99 2.16 2a8iA1 GLU 168 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 2a8iA1 GLU 168 HG3 0.07 0.01 -0.17 -0.04 2.34 2.21 2a8iA1 GLY 169 H 0.03 0.17 -0.00 -0.55 8.43 8.09 2a8iA1 GLY 169 HA2 0.09 0.06 0.45 -0.51 4.01 4.10 2a8iA1 GLY 169 HA3 0.04 0.08 0.32 -0.51 4.01 3.93 2a8iA1 ALA 170 H 0.04 0.41 -0.46 -0.55 8.40 7.84 2a8iA1 ALA 170 HA 0.01 0.05 0.30 -0.75 4.34 3.95 2a8iA1 ALA 170 HB3 0.00 0.02 -0.30 -0.04 1.41 1.09 2a8iA1 TYR 171 H 0.20 0.41 -0.21 -0.55 8.29 8.14 2a8iA1 TYR 171 HA 0.07 0.04 0.37 -0.75 4.56 4.28 2a8iA1 TYR 171 HB2 0.03 0.06 0.13 -0.04 3.06 3.23 2a8iA1 TYR 171 HB3 0.04 0.09 0.22 -0.04 2.98 3.29 2a8iA1 TYR 171 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 2a8iA1 TYR 171 HE2 0.02 0.07 -0.00 -0.04 6.85 6.89 2a8iA1 ARG 172 H 0.19 0.58 -0.05 -0.55 8.46 8.62 2a8iA1 ARG 172 HA -0.09 -0.00 0.38 -0.75 4.34 3.87 2a8iA1 ARG 172 HB2 0.12 0.06 0.18 -0.04 1.90 2.22 2a8iA1 ARG 172 HB3 0.08 -0.00 -0.04 -0.04 1.80 1.80 2a8iA1 ARG 172 HG2 0.19 0.04 0.06 -0.04 1.67 1.92 2a8iA1 ARG 172 HG3 0.09 -0.04 0.01 -0.04 1.67 1.70 2a8iA1 ARG 172 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 2a8iA1 ARG 172 HD3 0.01 -0.01 0.08 -0.04 3.22 3.25 2a8iA1 TRP 173 H 0.26 0.52 -0.27 -0.55 7.97 7.93 2a8iA1 TRP 173 HA 0.07 0.02 0.37 -0.75 4.62 4.32 2a8iA1 TRP 173 HB2 -0.02 0.05 0.10 -0.04 3.23 3.31 2a8iA1 TRP 173 HB3 -0.06 0.08 0.06 -0.04 3.23 3.27 2a8iA1 TRP 173 HD1 0.01 -0.04 -0.02 -0.04 7.22 7.14 2a8iA1 TRP 173 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.10 2a8iA1 TRP 173 HE3 -0.18 0.04 -0.47 -0.04 7.59 6.94 2a8iA1 TRP 173 HZ2 -0.27 0.03 -0.05 -0.04 7.44 7.11 2a8iA1 TRP 173 HZ3 -0.21 -0.03 -0.12 -0.04 7.13 6.73 2a8iA1 TRP 173 HH2 -0.26 0.05 -0.44 -0.04 7.19 6.50 2a8iA1 ALA 174 H 0.20 0.46 -0.29 -0.55 8.40 8.22 2a8iA1 ALA 174 HA 0.21 0.02 0.33 -0.75 4.34 4.14 2a8iA1 ALA 174 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2a8iA1 VAL 175 H -0.24 0.60 -0.00 -0.55 8.24 8.04 2a8iA1 VAL 175 HA -0.14 0.14 0.42 -0.75 4.13 3.80 2a8iA1 VAL 175 HB -0.29 0.05 0.15 -0.04 2.12 2.00 2a8iA1 VAL 175 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 2a8iA1 VAL 175 HG23 -0.58 0.01 0.03 -0.04 0.95 0.38 2a8iA1 ASP 176 H -0.11 0.63 -0.14 -0.55 8.40 8.23 2a8iA1 ASP 176 HA -0.15 -0.03 0.34 -0.75 4.63 4.03 2a8iA1 ASP 176 HB2 -0.15 0.11 0.08 -0.04 2.71 2.71 2a8iA1 ASP 176 HB3 -0.24 -0.07 0.09 -0.04 2.70 2.44 2a8iA1 HIS 177 H -0.12 0.37 -0.81 -0.55 8.41 7.31 2a8iA1 HIS 177 HA -0.31 0.13 0.90 -0.75 4.63 4.61 2a8iA1 HIS 177 HB2 -0.52 0.11 0.11 -0.04 3.26 2.92 2a8iA1 HIS 177 HB3 -0.37 -0.10 0.15 -0.04 3.20 2.84 2a8iA1 HIS 177 HD2 -0.44 -0.04 0.00 -0.04 6.97 6.45 2a8iA1 HIS 177 HE1 -1.15 -0.08 -0.04 -0.04 7.75 6.43 2a8iA1 GLY 178 H -0.11 0.60 -0.11 -0.55 8.43 8.26 2a8iA1 GLY 178 HA2 -0.07 -0.02 0.27 -0.51 4.01 3.68 2a8iA1 GLY 178 HA3 -0.06 0.03 0.47 -0.51 4.01 3.95 2a8iA1 ILE 179 H -0.04 0.45 -0.07 -0.55 8.25 8.03 2a8iA1 ILE 179 HA -0.00 0.17 0.75 -0.75 4.18 4.34 2a8iA1 ILE 179 HB 0.01 -0.07 -0.16 -0.04 1.89 1.63 2a8iA1 ILE 179 HG12 0.03 0.01 -0.18 -0.04 1.49 1.31 2a8iA1 ILE 179 HG13 0.02 0.12 -0.28 -0.04 1.21 1.03 2a8iA1 ILE 179 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 2a8iA1 ILE 179 HD13 0.13 -0.04 -0.16 -0.04 0.88 0.77 2a8iA1 PRO 180 HA -0.00 -0.01 0.41 -0.51 4.44 4.33 2a8iA1 PRO 180 HB2 0.01 -0.08 0.05 -0.04 2.28 2.21 2a8iA1 PRO 180 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 2a8iA1 PRO 180 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 2a8iA1 PRO 180 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2a8iA1 PRO 180 HD2 0.01 0.00 0.16 -0.04 3.68 3.81 2a8iA1 PRO 180 HD3 -0.00 0.36 0.31 -0.04 3.65 4.28 2a8iA1 SER 181 H 0.02 0.09 0.20 -0.55 8.46 8.23 2a8iA1 SER 181 HA 0.11 0.21 0.78 -0.75 4.49 4.83 2a8iA1 SER 181 HB2 0.22 0.05 0.09 -0.04 3.95 4.28 2a8iA1 SER 181 HB3 0.08 0.00 0.11 -0.04 3.93 4.09 2a8iA1 CYS 182 H 0.09 0.62 0.02 -0.55 8.50 8.69 2a8iA1 CYS 182 HA 0.02 0.21 0.90 -0.75 4.58 4.97 2a8iA1 CYS 182 HB2 0.03 -0.11 -0.25 -0.04 2.97 2.59 2a8iA1 CYS 182 HB3 0.03 -0.05 -0.27 -0.04 2.97 2.63 2a8iA1 PRO 183 HA -0.01 0.12 0.50 -0.51 4.44 4.54 2a8iA1 PRO 183 HB2 -0.01 -0.06 0.02 -0.04 2.28 2.19 2a8iA1 PRO 183 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2a8iA1 PRO 183 HG2 0.00 0.05 0.05 -0.04 2.03 2.08 2a8iA1 PRO 183 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 2a8iA1 PRO 183 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 2a8iA1 PRO 183 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 2a8iA1 PRO 184 HA -0.03 0.14 0.44 -0.51 4.44 4.48 2a8iA1 PRO 184 HB2 -0.04 0.00 0.06 -0.04 2.28 2.26 2a8iA1 PRO 184 HB3 -0.05 0.07 0.13 -0.04 2.02 2.12 2a8iA1 PRO 184 HG2 -0.05 0.03 0.11 -0.04 2.03 2.08 2a8iA1 PRO 184 HG3 -0.05 0.03 0.13 -0.04 2.03 2.10 2a8iA1 PRO 184 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 2a8iA1 PRO 184 HD3 -0.03 0.14 0.26 -0.04 3.65 3.98 2a8iA1 ASN 185 H -0.02 0.01 -0.24 -0.55 8.53 7.73 2a8iA1 ASN 185 HA -0.03 0.11 0.41 -0.75 4.76 4.50 2a8iA1 ASN 185 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 2a8iA1 ASN 185 HB3 -0.02 -0.05 0.05 -0.04 2.79 2.73 2a8iA1 ASN 185 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 2a8iA1 ASN 185 HD22 -0.02 0.03 -0.16 -0.04 7.74 7.55 2a8iA1 ILE 186 H -0.02 0.31 -0.55 -0.55 8.25 7.44 2a8iA1 ILE 186 HA -0.02 0.17 0.70 -0.75 4.18 4.27 2a8iA1 ILE 186 HB -0.01 0.11 0.05 -0.04 1.89 2.00 2a8iA1 ILE 186 HG12 -0.02 0.02 -0.11 -0.04 1.49 1.35 2a8iA1 ILE 186 HG13 -0.01 -0.15 -0.18 -0.04 1.21 0.83 2a8iA1 ILE 186 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 2a8iA1 ILE 186 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 2a8iA1 THR 188 HA -0.02 -0.07 0.27 -0.75 4.39 3.82 2a8iA1 THR 188 HB -0.03 -0.01 -0.01 -0.04 4.32 4.22 2a8iA1 THR 188 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 2a8iA1 THR 189 H 0.01 0.02 0.15 -0.55 8.28 7.91 2a8iA1 THR 189 HA -0.03 0.32 0.87 -0.75 4.39 4.79 2a8iA1 THR 189 HB 0.01 -0.14 0.21 -0.04 4.32 4.35 2a8iA1 THR 189 HG23 -0.00 0.10 0.05 -0.04 1.22 1.32 2a8iA1 ARG 190 H -0.15 0.21 0.17 -0.55 8.46 8.15 2a8iA1 ARG 190 HA -0.09 0.13 0.43 -0.75 4.34 4.06 2a8iA1 ARG 190 HB2 -0.20 0.07 0.13 -0.04 1.90 1.86 2a8iA1 ARG 190 HB3 -0.51 -0.02 0.16 -0.04 1.80 1.39 2a8iA1 ARG 190 HG2 -0.39 -0.01 -0.28 -0.04 1.67 0.94 2a8iA1 ARG 190 HG3 -0.14 -0.00 0.03 -0.04 1.67 1.52 2a8iA1 ARG 190 HD2 -0.12 0.00 -0.01 -0.04 3.22 3.06 2a8iA1 ARG 190 HD3 -0.18 0.03 0.02 -0.04 3.22 3.05 2a8iA1 PHE 191 H -0.20 0.13 -0.07 -0.55 8.34 7.64 2a8iA1 PHE 191 HA 0.04 0.07 0.45 -0.75 4.62 4.43 2a8iA1 PHE 191 HB2 0.06 0.08 0.08 -0.04 3.15 3.33 2a8iA1 PHE 191 HB3 0.05 0.05 -0.00 -0.04 3.06 3.11 2a8iA1 PHE 191 HD2 0.06 0.04 0.02 -0.04 7.28 7.36 2a8iA1 PHE 191 HE2 0.05 0.02 0.00 -0.04 7.38 7.41 2a8iA1 PHE 191 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 2a8iA1 SER 192 H 0.14 0.12 -0.18 -0.55 8.46 7.98 2a8iA1 SER 192 HA 0.13 0.06 0.45 -0.75 4.49 4.37 2a8iA1 SER 192 HB2 0.06 0.08 0.00 -0.04 3.95 4.06 2a8iA1 SER 192 HB3 0.09 0.16 0.05 -0.04 3.93 4.19 2a8iA1 LEU 193 H 0.05 0.51 -0.22 -0.55 8.37 8.17 2a8iA1 LEU 193 HA 0.10 0.06 0.43 -0.75 4.35 4.18 2a8iA1 LEU 193 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 2a8iA1 LEU 193 HB3 0.02 0.10 0.17 -0.04 1.64 1.89 2a8iA1 LEU 193 HG 0.07 -0.05 -0.19 -0.04 1.64 1.44 2a8iA1 LEU 193 HD13 0.11 -0.01 0.06 -0.04 0.93 1.05 2a8iA1 LEU 193 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2a8iA1 ALA 194 H 0.09 0.50 -0.16 -0.55 8.40 8.28 2a8iA1 ALA 194 HA 0.08 0.01 0.45 -0.75 4.34 4.12 2a8iA1 ALA 194 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 2a8iA1 ALA 195 H 0.14 0.55 -0.17 -0.55 8.40 8.37 2a8iA1 ALA 195 HA 0.07 -0.02 0.48 -0.75 4.34 4.11 2a8iA1 ALA 195 HB3 0.10 0.03 0.11 -0.04 1.41 1.61 2a8iA1 PHE 196 H 0.23 0.48 -0.28 -0.55 8.34 8.21 2a8iA1 PHE 196 HA 0.02 0.04 0.38 -0.75 4.62 4.31 2a8iA1 PHE 196 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 2a8iA1 PHE 196 HB3 0.02 0.25 0.26 -0.04 3.06 3.54 2a8iA1 PHE 196 HD2 0.01 0.06 -0.01 -0.04 7.28 7.29 2a8iA1 PHE 196 HE2 -0.00 0.05 -0.09 -0.04 7.38 7.30 2a8iA1 PHE 196 HZ -0.01 0.04 -0.24 -0.04 7.32 7.07 2a8iA1 LYS 197 H 0.09 0.47 -0.06 -0.55 8.42 8.36 2a8iA1 LYS 197 HA -0.34 0.01 0.38 -0.75 4.32 3.62 2a8iA1 LYS 197 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 2a8iA1 LYS 197 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 2a8iA1 LYS 197 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2a8iA1 LYS 197 HG3 0.14 0.15 0.10 -0.04 1.46 1.80 2a8iA1 LYS 197 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 2a8iA1 LYS 197 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 2a8iA1 LYS 197 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 2a8iA1 LYS 197 HE3 0.09 0.04 -0.06 -0.04 2.99 3.02 2a8iA1 ARG 198 H -0.01 0.49 -0.23 -0.55 8.46 8.15 2a8iA1 ARG 198 HA -0.03 -0.02 0.42 -0.75 4.34 3.95 2a8iA1 ARG 198 HB2 0.02 0.12 0.22 -0.04 1.90 2.21 2a8iA1 ARG 198 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 2a8iA1 ARG 198 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 2a8iA1 ARG 198 HG3 0.02 0.05 0.06 -0.04 1.67 1.75 2a8iA1 ARG 198 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 2a8iA1 ARG 198 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 2a8iA1 ASN 199 H -0.03 0.77 -0.03 -0.55 8.53 8.69 2a8iA1 ASN 199 HA -0.02 -0.06 0.33 -0.75 4.76 4.26 2a8iA1 ASN 199 HB2 -0.03 0.18 0.13 -0.04 2.88 3.12 2a8iA1 ASN 199 HB3 -0.00 -0.09 -0.06 -0.04 2.79 2.60 2a8iA1 ASN 199 HD21 0.06 -0.10 -0.09 -0.04 7.03 6.86 2a8iA1 ASN 199 HD22 0.09 0.04 -0.14 -0.04 7.74 7.69 2a8iA1 LYS 200 H -0.26 0.69 -0.16 -0.55 8.42 8.14 2a8iA1 LYS 200 HA -0.14 0.01 0.44 -0.75 4.32 3.87 2a8iA1 LYS 200 HB2 -0.31 0.11 0.20 -0.04 1.87 1.82 2a8iA1 LYS 200 HB3 -0.22 -0.08 0.03 -0.04 1.79 1.48 2a8iA1 LYS 200 HG2 -0.91 0.20 0.04 -0.04 1.46 0.74 2a8iA1 LYS 200 HG3 -1.07 -0.07 -0.05 -0.04 1.46 0.23 2a8iA1 LYS 200 HD2 -0.16 -0.07 0.05 -0.04 1.69 1.47 2a8iA1 LYS 200 HD3 -0.21 0.11 0.02 -0.04 1.68 1.56 2a8iA1 LYS 200 HE2 -0.14 -0.03 -0.00 -0.04 2.99 2.78 2a8iA1 LYS 200 HE3 -0.12 -0.07 0.02 -0.04 2.99 2.78 2a8iA1 ARG 201 H -0.12 0.64 -0.00 -0.55 8.46 8.43 2a8iA1 ARG 201 HA -0.05 -0.05 0.41 -0.75 4.34 3.89 2a8iA1 ARG 201 HB2 -0.05 0.01 0.17 -0.04 1.90 1.98 2a8iA1 ARG 201 HB3 -0.05 0.19 0.24 -0.04 1.80 2.15 2a8iA1 ARG 201 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 2a8iA1 ARG 201 HG3 -0.02 -0.03 -0.17 -0.04 1.67 1.40 2a8iA1 ARG 201 HD2 -0.03 -0.01 0.05 -0.04 3.22 3.19 2a8iA1 ARG 201 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2a8iA1 LYS 202 H -0.04 0.67 -0.14 -0.55 8.42 8.36 2a8iA1 LYS 202 HA -0.02 -0.06 0.40 -0.75 4.32 3.89 2a8iA1 LYS 202 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 2a8iA1 LYS 202 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 2a8iA1 LYS 202 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 2a8iA1 LYS 202 HG3 -0.02 0.15 0.00 -0.04 1.46 1.55 2a8iA1 LYS 202 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2a8iA1 LYS 202 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 2a8iA1 LYS 202 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2a8iA1 LYS 202 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2a8iA1 LEU 203 H -0.04 0.51 -0.42 -0.55 8.37 7.87 2a8iA1 LEU 203 HA -0.01 0.05 0.69 -0.75 4.35 4.33 2a8iA1 LEU 203 HB2 -0.03 0.19 0.27 -0.04 1.64 2.02 2a8iA1 LEU 203 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 2a8iA1 LEU 203 HG -0.02 0.19 0.05 -0.04 1.64 1.82 2a8iA1 LEU 203 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 2a8iA1 LEU 203 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2a8iA1 GLU 204 H -0.03 0.42 0.10 -0.55 8.60 8.55 2a8iA1 GLU 204 HA -0.01 -0.02 0.43 -0.75 4.29 3.93 2a8iA1 GLU 204 HB2 -0.02 0.07 0.10 -0.04 2.09 2.20 2a8iA1 GLU 204 HB3 -0.02 -0.09 0.10 -0.04 1.99 1.94 2a8iA1 GLU 204 HG2 -0.04 0.17 -0.01 -0.04 2.34 2.41 2a8iA1 GLU 204 HG3 -0.03 -0.09 0.01 -0.04 2.34 2.19 2a8iA1 LEU 205 H -0.02 0.19 -0.66 -0.55 8.37 7.34 2a8iA1 LEU 205 HA -0.01 0.08 0.47 -0.75 4.35 4.14 2a8iA1 LEU 205 HB2 -0.01 0.10 0.05 -0.04 1.64 1.74 2a8iA1 LEU 205 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2a8iA1 LEU 205 HG -0.01 -0.05 -0.03 -0.04 1.64 1.52 2a8iA1 LEU 205 HD13 -0.02 0.10 -0.13 -0.04 0.93 0.84 2a8iA1 LEU 205 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.77 2a8iA1 GLY 230 HA2 0.04 0.09 0.25 -0.51 4.01 3.88 2a8iA1 GLY 230 HA3 0.04 0.04 0.18 -0.51 4.01 3.76 2a8iA1 THR 231 H 0.03 0.18 0.16 -0.55 8.28 8.10 2a8iA1 THR 231 HA 0.04 0.16 0.50 -0.75 4.39 4.34 2a8iA1 THR 231 HB 0.04 -0.00 0.22 -0.04 4.32 4.53 2a8iA1 THR 231 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 2a8iA1 LEU 232 H 0.00 0.19 -0.32 -0.55 8.37 7.69 2a8iA1 LEU 232 HA 0.02 0.09 0.63 -0.75 4.35 4.34 2a8iA1 LEU 232 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 2a8iA1 LEU 232 HB3 -0.03 0.08 -0.04 -0.04 1.64 1.61 2a8iA1 LEU 232 HG 0.00 0.03 0.17 -0.04 1.64 1.80 2a8iA1 LEU 232 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2a8iA1 LEU 232 HD23 0.00 -0.03 0.11 -0.04 0.89 0.93 2a8iA1 ASP 233 H 0.03 0.42 -0.53 -0.55 8.40 7.77 2a8iA1 ASP 233 HA 0.03 0.11 0.44 -0.75 4.63 4.46 2a8iA1 THR 234 H 0.08 0.24 -0.33 -0.55 8.28 7.73 2a8iA1 THR 234 HA 0.07 0.22 0.61 -0.75 4.39 4.54 2a8iA1 THR 234 HB 0.09 0.16 0.35 -0.04 4.32 4.88 2a8iA1 THR 234 HG23 0.06 -0.01 0.17 -0.04 1.22 1.39 2a8iA1 VAL 235 H 0.04 0.49 0.37 -0.55 8.24 8.59 2a8iA1 VAL 235 HA -0.23 0.27 1.12 -0.75 4.13 4.54 2a8iA1 VAL 235 HB -0.12 0.01 0.11 -0.04 2.12 2.07 2a8iA1 VAL 235 HG13 0.02 0.03 -0.25 -0.04 0.97 0.72 2a8iA1 VAL 235 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2a8iA1 GLY 236 H -0.68 0.52 0.40 -0.55 8.43 8.13 2a8iA1 GLY 236 HA2 -0.12 0.09 0.73 -0.51 4.01 4.20 2a8iA1 GLY 236 HA3 -0.19 0.05 0.45 -0.51 4.01 3.82 2a8iA1 ALA 237 H -0.00 0.59 0.44 -0.55 8.40 8.88 2a8iA1 ALA 237 HA 0.02 0.24 0.85 -0.75 4.34 4.69 2a8iA1 ALA 237 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2a8iA1 VAL 238 H 0.06 0.68 0.41 -0.55 8.24 8.84 2a8iA1 VAL 238 HA 0.06 0.25 1.01 -0.75 4.13 4.70 2a8iA1 VAL 238 HB 0.11 -0.00 -0.02 -0.04 2.12 2.17 2a8iA1 VAL 238 HG13 0.10 0.01 -0.37 -0.04 0.97 0.67 2a8iA1 VAL 238 HG23 0.16 0.01 -0.10 -0.04 0.95 0.97 2a8iA1 VAL 239 H 0.06 0.55 0.39 -0.55 8.24 8.68 2a8iA1 VAL 239 HA 0.09 0.31 1.01 -0.75 4.13 4.78 2a8iA1 VAL 239 HB 0.02 -0.06 -0.02 -0.04 2.12 2.02 2a8iA1 VAL 239 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 2a8iA1 VAL 239 HG23 0.00 -0.03 -0.30 -0.04 0.95 0.58 2a8iA1 VAL 240 H 0.11 0.57 0.30 -0.55 8.24 8.67 2a8iA1 VAL 240 HA 0.05 0.26 0.79 -0.75 4.13 4.48 2a8iA1 VAL 240 HB 0.09 0.01 -0.20 -0.04 2.12 1.99 2a8iA1 VAL 240 HG13 0.16 -0.01 -0.05 -0.04 0.97 1.04 2a8iA1 VAL 240 HG23 0.06 0.05 -0.29 -0.04 0.95 0.73 2a8iA1 ASP 241 H -0.01 0.53 0.21 -0.55 8.40 8.58 2a8iA1 ASP 241 HA 0.00 0.23 0.83 -0.75 4.63 4.95 2a8iA1 ASP 241 HB2 -0.23 0.08 0.20 -0.04 2.71 2.71 2a8iA1 ASP 241 HB3 -0.07 0.02 0.07 -0.04 2.70 2.68 2a8iA1 HIS 242 H -0.19 0.29 0.14 -0.55 8.41 8.11 2a8iA1 HIS 242 HA 0.04 0.09 0.22 -0.75 4.63 4.23 2a8iA1 HIS 242 HB2 0.03 0.08 0.08 -0.04 3.26 3.41 2a8iA1 HIS 242 HB3 0.03 0.22 0.10 -0.04 3.20 3.51 2a8iA1 HIS 242 HD2 0.02 0.16 0.10 -0.04 6.97 7.21 2a8iA1 HIS 242 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2a8iA1 GLU 243 H -0.27 -0.06 -0.40 -0.55 8.60 7.33 2a8iA1 GLU 243 HA 0.08 0.26 0.73 -0.75 4.29 4.61 2a8iA1 GLU 243 HB2 -0.10 -0.13 0.01 -0.04 2.09 1.84 2a8iA1 GLU 243 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2a8iA1 GLU 243 HG2 0.18 0.09 -0.08 -0.04 2.34 2.49 2a8iA1 GLU 243 HG3 -0.22 -0.04 -0.05 -0.04 2.34 1.99 2a8iA1 GLY 244 H -0.01 0.40 -0.29 -0.55 8.43 7.98 2a8iA1 GLY 244 HA2 0.03 0.06 0.16 -0.51 4.01 3.75 2a8iA1 GLY 244 HA3 0.02 0.20 0.65 -0.51 4.01 4.37 2a8iA1 ASN 245 H -0.03 -0.05 -0.11 -0.55 8.53 7.79 2a8iA1 ASN 245 HA -0.00 0.14 0.60 -0.75 4.76 4.74 2a8iA1 ASN 245 HB2 -0.04 -0.11 0.11 -0.04 2.88 2.79 2a8iA1 ASN 245 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.75 2a8iA1 ASN 245 HD21 -0.04 0.11 -0.03 -0.04 7.03 7.03 2a8iA1 ASN 245 HD22 -0.07 -0.08 0.01 -0.04 7.74 7.56 2a8iA1 VAL 246 H 0.01 0.11 0.18 -0.55 8.24 7.99 2a8iA1 VAL 246 HA 0.03 0.38 1.09 -0.75 4.13 4.88 2a8iA1 VAL 246 HB 0.05 0.05 0.01 -0.04 2.12 2.18 2a8iA1 VAL 246 HG13 0.06 0.05 -0.27 -0.04 0.97 0.76 2a8iA1 VAL 246 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 2a8iA1 ALA 247 H 0.03 0.58 0.37 -0.55 8.40 8.84 2a8iA1 ALA 247 HA -0.02 0.06 0.62 -0.75 4.34 4.25 2a8iA1 ALA 247 HB3 -0.00 0.02 -0.18 -0.04 1.41 1.21 2a8iA1 ALA 248 H -0.00 0.28 0.25 -0.55 8.40 8.38 2a8iA1 ALA 248 HA 0.04 0.30 1.02 -0.75 4.34 4.94 2a8iA1 ALA 248 HB3 0.06 0.00 -0.00 -0.04 1.41 1.43 2a8iA1 ALA 249 H 0.03 0.63 0.44 -0.55 8.40 8.96 2a8iA1 ALA 249 HA 0.02 0.21 0.82 -0.75 4.34 4.64 2a8iA1 ALA 249 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 2a8iA1 VAL 250 H 0.02 0.58 0.44 -0.55 8.24 8.73 2a8iA1 VAL 250 HA 0.01 0.24 1.01 -0.75 4.13 4.64 2a8iA1 VAL 250 HB 0.08 0.04 -0.08 -0.04 2.12 2.11 2a8iA1 VAL 250 HG13 0.07 -0.05 -0.06 -0.04 0.97 0.88 2a8iA1 VAL 250 HG23 0.10 0.03 0.09 -0.04 0.95 1.12 2a8iA1 SER 251 H 0.01 0.72 0.44 -0.55 8.46 9.09 2a8iA1 SER 251 HA 0.02 0.21 1.10 -0.75 4.49 5.07 2a8iA1 SER 251 HB2 -0.00 -0.05 -0.16 -0.04 3.95 3.70 2a8iA1 SER 251 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2a8iA1 SER 252 H 0.04 0.71 0.52 -0.55 8.46 9.18 2a8iA1 SER 252 HA 0.04 0.44 1.02 -0.75 4.49 5.24 2a8iA1 SER 252 HB2 0.06 0.13 0.03 -0.04 3.95 4.13 2a8iA1 SER 252 HB3 0.05 -0.14 0.07 -0.04 3.93 3.88 2a8iA1 GLY 253 H 0.04 0.48 0.25 -0.55 8.43 8.65 2a8iA1 GLY 253 HA2 0.03 0.12 0.81 -0.51 4.01 4.47 2a8iA1 GLY 253 HA3 0.04 0.00 0.27 -0.51 4.01 3.81 2a8iA1 GLY 254 H 0.04 -0.07 0.01 -0.55 8.43 7.87 2a8iA1 GLY 254 HA2 0.04 -0.14 0.34 -0.51 4.01 3.75 2a8iA1 GLY 254 HA3 0.04 0.16 0.49 -0.51 4.01 4.20 2a8iA1 LEU 255 H 0.04 0.03 0.14 -0.55 8.37 8.04 2a8iA1 LEU 255 HA 0.03 0.04 0.50 -0.75 4.35 4.17 2a8iA1 LEU 255 HB2 0.04 -0.01 0.13 -0.04 1.64 1.76 2a8iA1 LEU 255 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 2a8iA1 LEU 255 HG 0.02 -0.09 0.09 -0.04 1.64 1.62 2a8iA1 LEU 255 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2a8iA1 LEU 255 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 2a8iA1 ALA 256 H 0.04 0.05 0.19 -0.55 8.40 8.13 2a8iA1 ALA 256 HA 0.06 0.12 0.25 -0.75 4.34 4.01 2a8iA1 ALA 256 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 2a8iA1 LEU 257 H 0.06 -0.00 -0.16 -0.55 8.37 7.72 2a8iA1 LEU 257 HA 0.11 0.44 1.00 -0.75 4.35 5.15 2a8iA1 LEU 257 HB2 0.06 -0.08 0.01 -0.04 1.64 1.59 2a8iA1 LEU 257 HB3 0.06 -0.03 0.17 -0.04 1.64 1.79 2a8iA1 LEU 257 HG 0.17 0.06 -0.15 -0.04 1.64 1.68 2a8iA1 LEU 257 HD13 0.13 0.06 -0.20 -0.04 0.93 0.88 2a8iA1 LEU 257 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 2a8iA1 LYS 258 H 0.06 0.53 -0.38 -0.55 8.42 8.08 2a8iA1 LYS 258 HA 0.07 -0.00 0.37 -0.75 4.32 4.01 2a8iA1 LYS 258 HB2 0.07 -0.05 0.09 -0.04 1.87 1.94 2a8iA1 LYS 258 HB3 0.06 -0.07 0.10 -0.04 1.79 1.83 2a8iA1 LYS 258 HG2 0.05 0.13 0.02 -0.04 1.46 1.61 2a8iA1 LYS 258 HG3 0.05 -0.01 -0.23 -0.04 1.46 1.24 2a8iA1 LYS 258 HD2 0.06 -0.07 0.01 -0.04 1.69 1.64 2a8iA1 LYS 258 HD3 0.05 -0.10 0.06 -0.04 1.68 1.65 2a8iA1 LYS 258 HE2 0.03 0.14 0.06 -0.04 2.99 3.18 2a8iA1 LYS 258 HE3 0.04 -0.17 0.02 -0.04 2.99 2.84 2a8iA1 HIS 259 H 0.16 0.06 0.18 -0.55 8.41 8.27 2a8iA1 HIS 259 HA 0.03 0.10 0.50 -0.75 4.63 4.50 2a8iA1 HIS 259 HB2 0.03 0.00 0.16 -0.04 3.26 3.41 2a8iA1 HIS 259 HB3 0.03 -0.05 0.09 -0.04 3.20 3.22 2a8iA1 HIS 259 HD2 0.02 -0.01 0.05 -0.04 6.97 6.99 2a8iA1 HIS 259 HE1 0.02 -0.05 0.00 -0.04 7.75 7.67 2a8iA1 PRO 260 HA 0.01 0.02 0.46 -0.51 4.44 4.42 2a8iA1 PRO 260 HB2 -0.05 0.03 0.05 -0.04 2.28 2.28 2a8iA1 PRO 260 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2a8iA1 PRO 260 HG2 -0.19 0.07 0.08 -0.04 2.03 1.95 2a8iA1 PRO 260 HG3 -0.11 -0.03 0.10 -0.04 2.03 1.95 2a8iA1 PRO 260 HD2 -1.20 0.12 0.22 -0.04 3.68 2.77 2a8iA1 PRO 260 HD3 -0.31 0.12 0.26 -0.04 3.65 3.68 2a8iA1 GLY 261 H 0.05 0.11 0.15 -0.55 8.43 8.20 2a8iA1 GLY 261 HA2 0.05 -0.04 0.32 -0.51 4.01 3.83 2a8iA1 GLY 261 HA3 0.09 0.12 0.47 -0.51 4.01 4.18 2a8iA1 ARG 262 H 0.10 0.37 -0.27 -0.55 8.46 8.10 2a8iA1 ARG 262 HA 0.07 0.08 0.57 -0.75 4.34 4.30 2a8iA1 ARG 262 HB2 0.10 0.04 0.05 -0.04 1.90 2.05 2a8iA1 ARG 262 HB3 0.08 0.00 0.08 -0.04 1.80 1.92 2a8iA1 ARG 262 HG2 0.06 -0.08 -0.34 -0.04 1.67 1.27 2a8iA1 ARG 262 HG3 0.06 0.05 -0.01 -0.04 1.67 1.73 2a8iA1 ARG 262 HD2 0.07 0.01 0.03 -0.04 3.22 3.29 2a8iA1 ARG 262 HD3 0.06 -0.07 0.01 -0.04 3.22 3.18 2a8iA1 VAL 263 H 0.07 0.24 0.18 -0.55 8.24 8.18 2a8iA1 VAL 263 HA 0.09 0.07 0.88 -0.75 4.13 4.42 2a8iA1 VAL 263 HB 0.13 0.04 0.08 -0.04 2.12 2.33 2a8iA1 VAL 263 HG13 0.20 0.02 -0.12 -0.04 0.97 1.03 2a8iA1 VAL 263 HG23 0.12 0.03 -0.19 -0.04 0.95 0.86 2a8iA1 GLY 264 H 0.08 0.10 0.10 -0.55 8.43 8.15 2a8iA1 GLY 264 HA2 0.06 0.25 0.75 -0.51 4.01 4.56 2a8iA1 GLY 264 HA3 0.05 -0.04 0.33 -0.51 4.01 3.85 2a8iA1 GLN 265 H 0.05 0.11 0.11 -0.55 8.47 8.19 2a8iA1 GLN 265 HA 0.04 0.12 0.30 -0.75 4.36 4.06 2a8iA1 GLN 265 HB2 0.04 0.07 -0.11 -0.04 2.15 2.11 2a8iA1 GLN 265 HB3 0.05 -0.03 0.15 -0.04 2.02 2.14 2a8iA1 GLN 265 HG2 0.05 -0.01 -0.63 -0.04 2.40 1.77 2a8iA1 GLN 265 HG3 0.04 0.11 -0.25 -0.04 2.39 2.25 2a8iA1 GLN 265 HE21 0.07 0.02 -0.12 -0.04 6.97 6.90 2a8iA1 GLN 265 HE22 0.06 0.12 -0.28 -0.04 7.69 7.54 2a8iA1 ALA 266 H 0.05 0.01 -0.32 -0.55 8.40 7.61 2a8iA1 ALA 266 HA 0.06 0.11 0.24 -0.75 4.34 4.00 2a8iA1 ALA 266 HB3 0.05 0.02 -0.15 -0.04 1.41 1.29 2a8iA1 ALA 267 H 0.05 0.27 -0.48 -0.55 8.40 7.69 2a8iA1 ALA 267 HA 0.01 0.29 0.75 -0.75 4.34 4.64 2a8iA1 ALA 267 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.44 2a8iA1 LEU 268 H 0.02 0.20 -0.17 -0.55 8.37 7.87 2a8iA1 LEU 268 HA -0.14 0.13 0.69 -0.75 4.35 4.27 2a8iA1 LEU 268 HB2 0.01 -0.06 0.10 -0.04 1.64 1.64 2a8iA1 LEU 268 HB3 -0.01 0.12 -0.06 -0.04 1.64 1.65 2a8iA1 LEU 268 HG 0.02 0.04 -0.17 -0.04 1.64 1.50 2a8iA1 LEU 268 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.79 2a8iA1 LEU 268 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 2a8iA1 TYR 269 H -0.03 0.16 0.15 -0.55 8.29 8.02 2a8iA1 TYR 269 HA -0.56 0.04 0.36 -0.75 4.56 3.64 2a8iA1 TYR 269 HB2 -0.57 0.04 0.12 -0.04 3.06 2.60 2a8iA1 TYR 269 HB3 -0.22 -0.02 0.11 -0.04 2.98 2.82 2a8iA1 TYR 269 HD2 -1.17 -0.02 -0.06 -0.04 7.15 5.86 2a8iA1 TYR 269 HE2 -0.14 0.06 -0.04 -0.04 6.85 6.69 2a8iA1 GLY 270 H -0.23 0.22 0.17 -0.55 8.43 8.05 2a8iA1 GLY 270 HA2 -0.15 0.03 0.35 -0.51 4.01 3.73 2a8iA1 GLY 270 HA3 -0.33 0.14 0.46 -0.51 4.01 3.77 2a8iA1 CYS 271 H -0.04 0.52 -0.52 -0.55 8.50 7.90 2a8iA1 CYS 271 HA -0.08 0.05 0.69 -0.75 4.58 4.49 2a8iA1 CYS 271 HB2 0.00 0.07 0.09 -0.04 2.97 3.09 2a8iA1 CYS 271 HB3 -0.01 -0.10 -0.15 -0.04 2.97 2.68 2a8iA1 GLY 272 H 0.05 0.39 0.09 -0.55 8.43 8.41 2a8iA1 GLY 272 HA2 0.05 -0.04 0.30 -0.51 4.01 3.82 2a8iA1 GLY 272 HA3 0.07 0.07 0.18 -0.51 4.01 3.83 2a8iA1 CYS 273 H 0.13 0.18 -0.06 -0.55 8.50 8.20 2a8iA1 CYS 273 HA 0.12 0.25 0.55 -0.75 4.58 4.74 2a8iA1 CYS 273 HB2 0.10 0.09 0.05 -0.04 2.97 3.16 2a8iA1 CYS 273 HB3 0.10 -0.01 -0.33 -0.04 2.97 2.69 2a8iA1 TRP 274 H 0.17 0.58 0.24 -0.55 7.97 8.42 2a8iA1 TRP 274 HA -0.07 0.09 0.47 -0.75 4.62 4.35 2a8iA1 TRP 274 HB2 -0.13 -0.01 -0.57 -0.04 3.23 2.48 2a8iA1 TRP 274 HB3 -0.06 0.01 -0.25 -0.04 3.23 2.89 2a8iA1 TRP 274 HD1 -0.02 -0.00 -0.29 -0.04 7.22 6.87 2a8iA1 TRP 274 HE1 0.05 0.05 -0.13 -0.04 10.20 10.12 2a8iA1 TRP 274 HE3 -0.43 0.01 0.13 -0.04 7.59 7.25 2a8iA1 TRP 274 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.41 2a8iA1 TRP 274 HZ3 -1.64 -0.09 -0.02 -0.04 7.13 5.34 2a8iA1 TRP 274 HH2 -0.19 0.00 -0.02 -0.04 7.19 6.94 2a8iA1 ALA 275 H -0.86 0.35 0.05 -0.55 8.40 7.39 2a8iA1 ALA 275 HA -0.03 0.30 0.89 -0.75 4.34 4.74 2a8iA1 ALA 275 HB3 -0.09 -0.01 -0.11 -0.04 1.41 1.16 2a8iA1 GLU 276 H 0.02 0.71 0.27 -0.55 8.60 9.05 2a8iA1 GLU 276 HA -0.08 0.15 0.87 -0.75 4.29 4.48 2a8iA1 GLU 276 HB2 0.11 -0.06 -0.24 -0.04 2.09 1.87 2a8iA1 GLU 276 HB3 0.23 -0.01 0.11 -0.04 1.99 2.28 2a8iA1 GLU 276 HG2 0.11 0.24 -0.07 -0.04 2.34 2.58 2a8iA1 GLU 276 HG3 0.09 0.00 0.08 -0.04 2.34 2.47 2a8iA1 ASN 277 H -0.00 0.55 0.28 -0.55 8.53 8.80 2a8iA1 ASN 277 HA 0.04 -0.07 0.61 -0.75 4.76 4.59 2a8iA1 ASN 277 HB2 0.01 0.25 0.10 -0.04 2.88 3.19 2a8iA1 ASN 277 HB3 0.01 0.11 0.05 -0.04 2.79 2.92 2a8iA1 ASN 277 HD21 -0.00 -0.21 -0.03 -0.04 7.03 6.75 2a8iA1 ASN 277 HD22 0.00 0.13 -0.02 -0.04 7.74 7.81 2a8iA1 THR 278 H 0.04 -0.01 0.12 -0.55 8.28 7.88 2a8iA1 THR 278 HA 0.04 0.36 0.22 -0.75 4.39 4.26 2a8iA1 THR 278 HB 0.00 -0.12 0.05 -0.04 4.32 4.20 2a8iA1 THR 278 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 2a8iA1 GLY 279 H 0.02 0.70 0.33 -0.55 8.43 8.93 2a8iA1 GLY 279 HA2 -0.01 0.10 0.56 -0.51 4.01 4.14 2a8iA1 GLY 279 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 2a8iA1 ALA 280 H -0.07 0.16 0.11 -0.55 8.40 8.05 2a8iA1 ALA 280 HA -0.07 0.06 0.34 -0.75 4.34 3.91 2a8iA1 ALA 280 HB3 -0.27 -0.00 0.09 -0.04 1.41 1.19 2a8iA1 HIS 281 H -0.08 0.08 -0.29 -0.55 8.41 7.57 2a8iA1 HIS 281 HA -0.01 0.20 0.88 -0.75 4.63 4.95 2a8iA1 HIS 281 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.29 2a8iA1 HIS 281 HB3 -0.03 0.03 0.19 -0.04 3.20 3.34 2a8iA1 HIS 281 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.91 2a8iA1 HIS 281 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2a8iA1 ASN 282 H 0.04 0.81 -0.43 -0.55 8.53 8.40 2a8iA1 ASN 282 HA 0.08 0.15 0.63 -0.75 4.76 4.86 2a8iA1 ASN 282 HB2 0.07 -0.12 -0.34 -0.04 2.88 2.45 2a8iA1 ASN 282 HB3 0.06 -0.14 0.23 -0.04 2.79 2.89 2a8iA1 ASN 282 HD21 0.17 -0.03 -0.04 -0.04 7.03 7.09 2a8iA1 ASN 282 HD22 0.08 0.03 -0.00 -0.04 7.74 7.81 2a8iA1 PRO 283 HA -0.11 0.03 0.46 -0.51 4.44 4.30 2a8iA1 PRO 283 HB2 -0.36 0.09 0.04 -0.04 2.28 2.01 2a8iA1 PRO 283 HB3 -0.27 -0.03 0.10 -0.04 2.02 1.78 2a8iA1 PRO 283 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 2a8iA1 PRO 283 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2a8iA1 PRO 283 HD2 0.09 0.16 0.12 -0.04 3.68 4.01 2a8iA1 PRO 283 HD3 0.05 0.07 -0.19 -0.04 3.65 3.54 2a8iA1 TYR 284 H 0.17 0.13 -0.24 -0.55 8.29 7.80 2a8iA1 TYR 284 HA 0.02 0.23 1.06 -0.75 4.56 5.11 2a8iA1 TYR 284 HB2 0.03 0.02 -0.08 -0.04 3.06 2.99 2a8iA1 TYR 284 HB3 0.02 -0.00 -0.03 -0.04 2.98 2.93 2a8iA1 TYR 284 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 2a8iA1 TYR 284 HE2 -0.00 0.03 -0.16 -0.04 6.85 6.68 2a8iA1 SER 285 H 0.14 0.68 0.43 -0.55 8.46 9.16 2a8iA1 SER 285 HA 0.09 0.20 0.79 -0.75 4.49 4.82 2a8iA1 SER 285 HB2 0.07 -0.02 0.27 -0.04 3.95 4.23 2a8iA1 SER 285 HB3 0.06 -0.09 0.08 -0.04 3.93 3.94 2a8iA1 THR 286 H 0.11 0.69 0.34 -0.55 8.28 8.88 2a8iA1 THR 286 HA 0.09 0.33 1.18 -0.75 4.39 5.24 2a8iA1 THR 286 HB 0.10 -0.01 0.03 -0.04 4.32 4.40 2a8iA1 THR 286 HG23 0.11 0.06 -0.33 -0.04 1.22 1.02 2a8iA1 ALA 287 H 0.10 0.63 0.38 -0.55 8.40 8.96 2a8iA1 ALA 287 HA 0.10 0.28 1.01 -0.75 4.34 4.98 2a8iA1 ALA 287 HB3 0.08 -0.04 0.00 -0.04 1.41 1.41 2a8iA1 VAL 288 H 0.14 0.72 0.40 -0.55 8.24 8.95 2a8iA1 VAL 288 HA 0.10 0.34 1.10 -0.75 4.13 4.92 2a8iA1 VAL 288 HB 0.14 -0.08 -0.05 -0.04 2.12 2.09 2a8iA1 VAL 288 HG13 0.02 0.01 -0.15 -0.04 0.97 0.82 2a8iA1 VAL 288 HG23 0.07 -0.02 -0.31 -0.04 0.95 0.65 2a8iA1 SER 289 H 0.11 0.60 0.38 -0.55 8.46 9.00 2a8iA1 SER 289 HA 0.11 0.18 0.91 -0.75 4.49 4.93 2a8iA1 SER 289 HB2 0.11 0.03 -0.05 -0.04 3.95 4.00 2a8iA1 SER 289 HB3 0.21 -0.06 -0.00 -0.04 3.93 4.04 2a8iA1 THR 290 H 0.11 0.39 0.29 -0.55 8.28 8.52 2a8iA1 THR 290 HA -0.03 0.28 1.19 -0.75 4.39 5.08 2a8iA1 THR 290 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2a8iA1 THR 290 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 2a8iA1 SER 291 H -0.07 0.53 0.39 -0.55 8.46 8.77 2a8iA1 SER 291 HA 0.05 0.06 0.53 -0.75 4.49 4.37 2a8iA1 SER 291 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.97 2a8iA1 SER 291 HB3 -0.25 0.16 -0.21 -0.04 3.93 3.59 2a8iA1 GLY 292 H 0.03 0.23 0.29 -0.55 8.43 8.42 2a8iA1 GLY 292 HA2 0.03 0.20 0.38 -0.51 4.01 4.11 2a8iA1 GLY 292 HA3 0.06 0.16 0.99 -0.51 4.01 4.71 2a8iA1 CYS 293 H 0.03 0.67 0.26 -0.55 8.50 8.92 2a8iA1 CYS 293 HA -0.07 0.04 0.63 -0.75 4.58 4.43 2a8iA1 CYS 293 HB2 -0.26 0.06 0.21 -0.04 2.97 2.93 2a8iA1 CYS 293 HB3 -0.46 0.11 0.34 -0.04 2.97 2.91 2a8iA1 GLY 294 H -0.00 0.23 0.26 -0.55 8.43 8.37 2a8iA1 GLY 294 HA2 0.05 0.08 0.33 -0.51 4.01 3.95 2a8iA1 GLY 294 HA3 0.03 -0.03 0.40 -0.51 4.01 3.90 2a8iA1 GLU 295 H -0.00 0.11 -0.11 -0.55 8.60 8.05 2a8iA1 GLU 295 HA 0.07 0.06 0.42 -0.75 4.29 4.08 2a8iA1 GLU 295 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 2a8iA1 GLU 295 HB3 0.11 0.11 0.01 -0.04 1.99 2.18 2a8iA1 GLU 295 HG2 0.03 -0.12 0.07 -0.04 2.34 2.28 2a8iA1 GLU 295 HG3 0.04 0.08 0.04 -0.04 2.34 2.45 2a8iA1 HIS 296 H 0.06 0.16 -0.25 -0.55 8.41 7.83 2a8iA1 HIS 296 HA 0.03 0.11 0.40 -0.75 4.63 4.42 2a8iA1 HIS 296 HB2 0.15 0.18 0.14 -0.04 3.26 3.69 2a8iA1 HIS 296 HB3 -0.00 0.05 -0.06 -0.04 3.20 3.14 2a8iA1 HIS 296 HD2 0.00 -0.06 -0.11 -0.04 6.97 6.76 2a8iA1 HIS 296 HE1 -0.03 0.31 0.20 -0.04 7.75 8.18 2a8iA1 LEU 297 H 0.19 0.35 -0.18 -0.55 8.37 8.18 2a8iA1 LEU 297 HA 0.19 0.08 0.39 -0.75 4.35 4.26 2a8iA1 LEU 297 HB2 0.07 0.00 0.02 -0.04 1.64 1.70 2a8iA1 LEU 297 HB3 0.03 0.05 -0.05 -0.04 1.64 1.63 2a8iA1 LEU 297 HG 0.17 0.08 -0.10 -0.04 1.64 1.75 2a8iA1 LEU 297 HD13 0.04 -0.01 -0.39 -0.04 0.93 0.53 2a8iA1 LEU 297 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 2a8iA1 VAL 298 H 0.08 0.39 -0.18 -0.55 8.24 7.98 2a8iA1 VAL 298 HA 0.00 0.04 0.48 -0.75 4.13 3.90 2a8iA1 VAL 298 HB 0.05 0.07 0.16 -0.04 2.12 2.35 2a8iA1 VAL 298 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2a8iA1 VAL 298 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 2a8iA1 ARG 299 H 0.06 0.49 0.01 -0.55 8.46 8.47 2a8iA1 ARG 299 HA -0.02 0.00 0.29 -0.75 4.34 3.86 2a8iA1 ARG 299 HB2 0.07 0.07 -0.01 -0.04 1.90 1.99 2a8iA1 ARG 299 HB3 0.14 -0.00 0.07 -0.04 1.80 1.97 2a8iA1 ARG 299 HG2 0.10 0.25 0.12 -0.04 1.67 2.10 2a8iA1 ARG 299 HG3 0.10 0.03 0.05 -0.04 1.67 1.81 2a8iA1 ARG 299 HD2 0.08 0.01 0.03 -0.04 3.22 3.30 2a8iA1 ARG 299 HD3 0.05 -0.14 0.01 -0.04 3.22 3.11 2a8iA1 THR 300 H 0.02 0.13 -0.72 -0.55 8.28 7.16 2a8iA1 THR 300 HA -0.23 0.17 0.81 -0.75 4.39 4.39 2a8iA1 THR 300 HB 0.07 0.06 0.08 -0.04 4.32 4.48 2a8iA1 THR 300 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 2a8iA1 ILE 301 H -0.09 0.46 -0.20 -0.55 8.25 7.88 2a8iA1 ILE 301 HA -0.12 -0.04 0.28 -0.75 4.18 3.55 2a8iA1 ILE 301 HB -0.22 0.08 -0.05 -0.04 1.89 1.66 2a8iA1 ILE 301 HG12 -0.12 0.02 -0.01 -0.04 1.49 1.34 2a8iA1 ILE 301 HG13 -0.20 0.06 -0.29 -0.04 1.21 0.75 2a8iA1 ILE 301 HG23 -0.26 -0.04 -0.03 -0.04 0.93 0.55 2a8iA1 ILE 301 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 2a8iA1 LEU 302 H -0.06 0.32 -0.17 -0.55 8.37 7.91 2a8iA1 LEU 302 HA -0.13 0.13 0.18 -0.75 4.35 3.77 2a8iA1 LEU 302 HB2 -0.07 0.02 0.07 -0.04 1.64 1.62 2a8iA1 LEU 302 HB3 -0.16 0.00 -0.12 -0.04 1.64 1.33 2a8iA1 LEU 302 HG -0.20 0.05 -0.14 -0.04 1.64 1.32 2a8iA1 LEU 302 HD13 -0.70 -0.02 -0.21 -0.04 0.93 -0.04 2a8iA1 LEU 302 HD23 -0.19 0.00 -0.14 -0.04 0.89 0.52 2a8iA1 ALA 303 H -0.10 0.31 -0.12 -0.55 8.40 7.93 2a8iA1 ALA 303 HA -0.07 -0.00 0.15 -0.75 4.34 3.67 2a8iA1 ALA 303 HB3 0.03 0.04 -0.58 -0.04 1.41 0.86 2a8iA1 ARG 304 H -0.39 0.60 -0.11 -0.55 8.46 8.01 2a8iA1 ARG 304 HA -1.26 -0.01 0.36 -0.75 4.34 2.67 2a8iA1 ARG 304 HB2 -1.26 -0.05 0.14 -0.04 1.90 0.68 2a8iA1 ARG 304 HB3 -0.78 0.16 0.07 -0.04 1.80 1.22 2a8iA1 ARG 304 HG2 -1.67 -0.04 -0.07 -0.04 1.67 -0.14 2a8iA1 ARG 304 HG3 -2.86 -0.03 0.00 -0.04 1.67 -1.26 2a8iA1 ARG 304 HD2 -0.80 -0.01 -0.02 -0.04 3.22 2.35 2a8iA1 ARG 304 HD3 -0.69 0.04 -0.09 -0.04 3.22 2.44 2a8iA1 GLU 305 H -0.36 0.48 -0.23 -0.55 8.60 7.94 2a8iA1 GLU 305 HA -0.31 -0.02 0.37 -0.75 4.29 3.58 2a8iA1 GLU 305 HB2 -0.22 0.26 0.05 -0.04 2.09 2.15 2a8iA1 GLU 305 HB3 -0.16 0.05 0.01 -0.04 1.99 1.84 2a8iA1 GLU 305 HG2 -0.09 0.06 -0.03 -0.04 2.34 2.24 2a8iA1 GLU 305 HG3 -0.09 -0.09 -0.07 -0.04 2.34 2.04 2a8iA1 CYS 306 H -0.19 0.65 -0.20 -0.55 8.50 8.21 2a8iA1 CYS 306 HA -0.09 0.02 0.39 -0.75 4.58 4.14 2a8iA1 CYS 306 HB2 -0.09 0.13 0.03 -0.04 2.97 3.00 2a8iA1 CYS 306 HB3 -0.06 -0.07 -0.12 -0.04 2.97 2.67 2a8iA1 SER 307 H -0.17 0.47 -0.28 -0.55 8.46 7.93 2a8iA1 SER 307 HA 0.05 0.00 0.23 -0.75 4.49 4.02 2a8iA1 SER 307 HB2 0.16 -0.03 -0.09 -0.04 3.95 3.94 2a8iA1 SER 307 HB3 -0.29 0.12 0.06 -0.04 3.93 3.79 2a8iA1 HIS 308 H -0.11 0.52 -0.24 -0.55 8.41 8.03 2a8iA1 HIS 308 HA -0.02 0.07 0.43 -0.75 4.63 4.35 2a8iA1 HIS 308 HB2 -0.13 0.10 0.10 -0.04 3.26 3.29 2a8iA1 HIS 308 HB3 -0.07 -0.07 -0.02 -0.04 3.20 3.00 2a8iA1 HIS 308 HD2 -0.06 -0.04 -0.19 -0.04 6.97 6.63 2a8iA1 HIS 308 HE1 -0.13 -0.05 -0.04 -0.04 7.75 7.49 2a8iA1 ALA 309 H -0.00 0.46 -0.27 -0.55 8.40 8.04 2a8iA1 ALA 309 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 2a8iA1 ALA 309 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 2a8iA1 LEU 310 H -0.01 0.47 -0.43 -0.55 8.37 7.85 2a8iA1 LEU 310 HA -0.08 -0.03 0.29 -0.75 4.35 3.78 2a8iA1 LEU 310 HB2 -0.00 0.21 0.00 -0.04 1.64 1.81 2a8iA1 LEU 310 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 2a8iA1 LEU 310 HG -0.05 0.11 -0.10 -0.04 1.64 1.56 2a8iA1 LEU 310 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 2a8iA1 LEU 310 HD23 -0.11 -0.04 -0.12 -0.04 0.89 0.59 2a8iA1 GLN 311 H 0.03 0.33 -0.85 -0.55 8.47 7.42 2a8iA1 GLN 311 HA 0.23 0.06 0.58 -0.75 4.36 4.47 2a8iA1 GLN 311 HB2 0.04 0.09 0.03 -0.04 2.15 2.28 2a8iA1 GLN 311 HB3 0.10 -0.11 0.06 -0.04 2.02 2.03 2a8iA1 GLN 311 HG2 0.08 0.15 0.04 -0.04 2.40 2.62 2a8iA1 GLN 311 HG3 0.04 0.01 0.07 -0.04 2.39 2.47 2a8iA1 GLN 311 HE21 0.18 0.06 -0.13 -0.04 6.97 7.03 2a8iA1 GLN 311 HE22 0.13 0.29 -0.13 -0.04 7.69 7.95 2a8iA1 ALA 312 H 0.00 0.40 -0.21 -0.55 8.40 8.05 2a8iA1 ALA 312 HA 0.04 0.00 0.41 -0.75 4.34 4.04 2a8iA1 ALA 312 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 2a8iA1 GLU 313 H 0.04 0.07 0.08 -0.55 8.60 8.25 2a8iA1 GLU 313 HA 0.12 0.16 0.29 -0.75 4.29 4.11 2a8iA1 GLU 313 HB2 0.06 0.05 0.10 -0.04 2.09 2.26 2a8iA1 GLU 313 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 2a8iA1 GLU 313 HG2 0.01 -0.02 -0.46 -0.04 2.34 1.83 2a8iA1 GLU 313 HG3 0.05 0.04 -0.04 -0.04 2.34 2.35 2a8iA1 ASP 314 H -0.01 0.07 -0.17 -0.55 8.40 7.74 2a8iA1 ASP 314 HA -0.04 0.12 0.61 -0.75 4.63 4.57 2a8iA1 ASP 314 HB2 -0.02 0.05 0.04 -0.04 2.71 2.74 2a8iA1 ASP 314 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.76 2a8iA1 ALA 315 H -0.10 0.32 0.09 -0.55 8.40 8.16 2a8iA1 ALA 315 HA -0.12 0.17 0.22 -0.75 4.34 3.86 2a8iA1 ALA 315 HB3 -0.16 0.04 -0.02 -0.04 1.41 1.23 2a8iA1 HIS 316 H -0.00 0.11 -0.16 -0.55 8.41 7.81 2a8iA1 HIS 316 HA -0.14 0.11 0.26 -0.75 4.63 4.10 2a8iA1 HIS 316 HB2 -0.16 0.03 0.00 -0.04 3.26 3.09 2a8iA1 HIS 316 HB3 -0.11 -0.05 -0.02 -0.04 3.20 2.98 2a8iA1 HIS 316 HD2 -0.22 -0.01 -0.16 -0.04 6.97 6.53 2a8iA1 HIS 316 HE1 -0.09 0.03 -0.08 -0.04 7.75 7.57 2a8iA1 GLN 317 H 0.04 0.06 -0.33 -0.55 8.47 7.69 2a8iA1 GLN 317 HA 0.03 0.08 0.38 -0.75 4.36 4.09 2a8iA1 GLN 317 HB2 0.02 -0.04 0.02 -0.04 2.15 2.11 2a8iA1 GLN 317 HB3 -0.01 0.08 0.01 -0.04 2.02 2.06 2a8iA1 GLN 317 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.29 2a8iA1 GLN 317 HG3 -0.01 0.03 -0.18 -0.04 2.39 2.18 2a8iA1 GLN 317 HE21 0.03 0.03 -0.04 -0.04 6.97 6.95 2a8iA1 GLN 317 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.60 2a8iA1 ALA 318 H -0.05 0.55 -0.22 -0.55 8.40 8.13 2a8iA1 ALA 318 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 2a8iA1 ALA 318 HB3 -0.05 0.02 -0.09 -0.04 1.41 1.25 2a8iA1 LEU 319 H -0.11 0.59 -0.24 -0.55 8.37 8.06 2a8iA1 LEU 319 HA -0.09 0.05 0.37 -0.75 4.35 3.92 2a8iA1 LEU 319 HB2 -0.13 0.02 -0.06 -0.04 1.64 1.43 2a8iA1 LEU 319 HB3 -0.21 0.04 -0.01 -0.04 1.64 1.42 2a8iA1 LEU 319 HG -0.15 0.01 -0.32 -0.04 1.64 1.14 2a8iA1 LEU 319 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 2a8iA1 LEU 319 HD23 -0.13 -0.02 -0.26 -0.04 0.89 0.44 2a8iA1 LEU 320 H -0.16 0.44 -0.24 -0.55 8.37 7.87 2a8iA1 LEU 320 HA -0.12 0.03 0.31 -0.75 4.35 3.82 2a8iA1 LEU 320 HB2 -0.21 -0.01 0.05 -0.04 1.64 1.42 2a8iA1 LEU 320 HB3 -0.08 0.04 0.13 -0.04 1.64 1.70 2a8iA1 LEU 320 HG -0.03 0.01 -0.28 -0.04 1.64 1.29 2a8iA1 LEU 320 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 2a8iA1 LEU 320 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.78 2a8iA1 GLU 321 H -0.05 0.53 -0.20 -0.55 8.60 8.33 2a8iA1 GLU 321 HA -0.02 -0.01 0.37 -0.75 4.29 3.88 2a8iA1 GLU 321 HB2 -0.03 0.09 0.03 -0.04 2.09 2.14 2a8iA1 GLU 321 HB3 -0.02 -0.08 -0.00 -0.04 1.99 1.85 2a8iA1 GLU 321 HG2 -0.02 -0.08 -0.00 -0.04 2.34 2.20 2a8iA1 GLU 321 HG3 -0.03 0.52 0.10 -0.04 2.34 2.89 2a8iA1 THR 322 H -0.04 0.39 -0.46 -0.55 8.28 7.62 2a8iA1 THR 322 HA -0.02 -0.06 0.21 -0.75 4.39 3.77 2a8iA1 THR 322 HB -0.06 0.19 0.07 -0.04 4.32 4.47 2a8iA1 THR 322 HG23 -0.06 -0.03 -0.12 -0.04 1.22 0.96 2a8iA1 GLN 324 HA 0.04 -0.11 0.31 -0.75 4.36 3.84 2a8iA1 GLN 324 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 2a8iA1 GLN 324 HB3 0.00 -0.06 -0.03 -0.04 2.02 1.89 2a8iA1 GLN 324 HG2 0.00 -0.08 0.05 -0.04 2.40 2.32 2a8iA1 GLN 324 HG3 -0.01 0.28 0.12 -0.04 2.39 2.74 2a8iA1 GLN 324 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 2a8iA1 GLN 324 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2a8iA1 ASN 325 H 0.01 0.86 -0.21 -0.55 8.53 8.64 2a8iA1 ASN 325 HA 0.01 0.03 0.47 -0.75 4.76 4.52 2a8iA1 ASN 325 HB2 0.01 0.07 0.02 -0.04 2.88 2.93 2a8iA1 ASN 325 HB3 0.01 -0.07 -0.06 -0.04 2.79 2.63 2a8iA1 ASN 325 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 2a8iA1 ASN 325 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.62 2a8iA1 LYS 326 H 0.03 0.48 0.06 -0.55 8.42 8.44 2a8iA1 LYS 326 HA 0.05 0.08 0.61 -0.75 4.32 4.30 2a8iA1 LYS 326 HB2 0.01 0.13 0.05 -0.04 1.87 2.02 2a8iA1 LYS 326 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 2a8iA1 LYS 326 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.27 2a8iA1 LYS 326 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 2a8iA1 LYS 326 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 2a8iA1 LYS 326 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 2a8iA1 LYS 326 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2a8iA1 LYS 326 HE3 0.00 -0.02 -0.10 -0.04 2.99 2.84 2a8iA1 PHE 327 H 0.14 0.14 -0.35 -0.55 8.34 7.72 2a8iA1 PHE 327 HA -0.02 0.20 0.88 -0.75 4.62 4.93 2a8iA1 PHE 327 HB2 -0.03 0.05 -0.27 -0.04 3.15 2.86 2a8iA1 PHE 327 HB3 -0.02 -0.05 -0.13 -0.04 3.06 2.82 2a8iA1 PHE 327 HD2 -0.01 0.07 -0.17 -0.04 7.28 7.14 2a8iA1 PHE 327 HE2 0.05 -0.03 -0.36 -0.04 7.38 7.00 2a8iA1 PHE 327 HZ 0.11 -0.03 -0.46 -0.04 7.32 6.90 2a8iA1 ILE 328 H 0.12 0.19 -0.02 -0.55 8.25 7.99 2a8iA1 ILE 328 HA -0.24 0.00 0.36 -0.75 4.18 3.55 2a8iA1 ILE 328 HB 0.01 0.12 0.16 -0.04 1.89 2.15 2a8iA1 ILE 328 HG12 -0.02 -0.00 -0.08 -0.04 1.49 1.35 2a8iA1 ILE 328 HG13 0.15 -0.08 -0.07 -0.04 1.21 1.18 2a8iA1 ILE 328 HG23 -0.04 0.03 -0.11 -0.04 0.93 0.78 2a8iA1 ILE 328 HD13 0.05 0.04 -0.32 -0.04 0.88 0.61 2a8iA1 SER 329 H -0.01 0.58 -0.04 -0.55 8.46 8.44 2a8iA1 SER 329 HA -0.04 0.13 0.64 -0.75 4.49 4.46 2a8iA1 SER 329 HB2 -0.00 0.08 0.12 -0.04 3.95 4.11 2a8iA1 SER 329 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.92 2a8iA1 SER 330 H -0.04 0.24 -0.89 -0.55 8.46 7.22 2a8iA1 SER 330 HA 0.05 0.17 0.38 -0.75 4.49 4.34 2a8iA1 SER 330 HB2 0.06 0.21 -0.38 -0.04 3.95 3.80 2a8iA1 SER 330 HB3 -0.02 0.13 -0.06 -0.04 3.93 3.94 2a8iA1 PRO 331 HA -0.07 0.08 0.43 -0.51 4.44 4.37 2a8iA1 PRO 331 HB2 -0.26 0.00 0.05 -0.04 2.28 2.03 2a8iA1 PRO 331 HB3 -0.15 -0.00 0.11 -0.04 2.02 1.94 2a8iA1 PRO 331 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2a8iA1 PRO 331 HG3 -0.03 0.08 0.11 -0.04 2.03 2.15 2a8iA1 PRO 331 HD2 0.14 0.07 0.22 -0.04 3.68 4.06 2a8iA1 PRO 331 HD3 0.04 0.33 0.28 -0.04 3.65 4.25 2a8iA1 PHE 332 H 0.26 0.17 -0.33 -0.55 8.34 7.89 2a8iA1 PHE 332 HA -0.03 0.06 0.40 -0.75 4.62 4.29 2a8iA1 PHE 332 HB2 -0.03 0.06 -0.10 -0.04 3.15 3.04 2a8iA1 PHE 332 HB3 -0.02 -0.03 0.01 -0.04 3.06 2.97 2a8iA1 PHE 332 HD2 -0.02 -0.04 0.04 -0.04 7.28 7.23 2a8iA1 PHE 332 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 2a8iA1 PHE 332 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 2a8iA1 LEU 333 H -0.01 0.57 -0.49 -0.55 8.37 7.90 2a8iA1 LEU 333 HA -0.07 0.11 0.84 -0.75 4.35 4.48 2a8iA1 LEU 333 HB2 -0.21 0.24 -0.03 -0.04 1.64 1.61 2a8iA1 LEU 333 HB3 -0.33 -0.10 0.11 -0.04 1.64 1.27 2a8iA1 LEU 333 HG -0.05 -0.05 -0.35 -0.04 1.64 1.14 2a8iA1 LEU 333 HD13 -0.47 0.07 -0.04 -0.04 0.93 0.44 2a8iA1 LEU 333 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.72 2a8iA1 ALA 334 H -0.06 0.33 -0.23 -0.55 8.40 7.89 2a8iA1 ALA 334 HA -0.07 0.12 0.31 -0.75 4.34 3.95 2a8iA1 ALA 334 HB3 -0.07 -0.02 0.11 -0.04 1.41 1.39 2a8iA1 SER 335 H -0.05 0.05 -0.39 -0.55 8.46 7.52 2a8iA1 SER 335 HA -0.03 0.12 0.49 -0.75 4.49 4.31 2a8iA1 SER 335 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 2a8iA1 SER 335 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 2a8iA1 GLU 336 H -0.08 0.67 -0.29 -0.55 8.60 8.36 2a8iA1 GLU 336 HA -0.01 0.01 0.63 -0.75 4.29 4.16 2a8iA1 GLU 336 HB2 -0.19 0.20 0.06 -0.04 2.09 2.12 2a8iA1 GLU 336 HB3 -0.08 0.10 -0.08 -0.04 1.99 1.89 2a8iA1 GLU 336 HG2 -0.06 -0.05 -0.03 -0.04 2.34 2.15 2a8iA1 GLU 336 HG3 -0.24 -0.06 0.02 -0.04 2.34 2.01 2a8iA1 ASP 337 H 0.00 0.11 0.09 -0.55 8.40 8.05 2a8iA1 ASP 337 HA -0.02 0.17 0.75 -0.75 4.63 4.77 2a8iA1 ASP 337 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2a8iA1 ASP 337 HB3 0.00 -0.05 0.25 -0.04 2.70 2.87 2a8iA1 GLY 338 H -0.05 0.34 -0.28 -0.55 8.43 7.89 2a8iA1 GLY 338 HA2 -0.02 0.23 0.41 -0.51 4.01 4.12 2a8iA1 GLY 338 HA3 0.01 0.13 0.82 -0.51 4.01 4.46 2a8iA1 VAL 339 H -0.06 0.59 0.31 -0.55 8.24 8.52 2a8iA1 VAL 339 HA -0.22 0.06 0.80 -0.75 4.13 4.02 2a8iA1 VAL 339 HB -0.30 0.00 0.08 -0.04 2.12 1.87 2a8iA1 VAL 339 HG13 -1.14 -0.02 -0.28 -0.04 0.97 -0.51 2a8iA1 VAL 339 HG23 -0.36 0.05 -0.04 -0.04 0.95 0.57 2a8iA1 LEU 340 H 0.66 0.15 0.12 -0.55 8.37 8.76 2a8iA1 LEU 340 HA 0.21 0.19 0.96 -0.75 4.35 4.95 2a8iA1 LEU 340 HB2 0.03 -0.10 0.20 -0.04 1.64 1.73 2a8iA1 LEU 340 HB3 0.08 -0.01 -0.00 -0.04 1.64 1.67 2a8iA1 LEU 340 HG 0.13 0.07 -0.34 -0.04 1.64 1.45 2a8iA1 LEU 340 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2a8iA1 LEU 340 HD23 0.08 0.05 -0.21 -0.04 0.89 0.76 2a8iA1 GLY 341 H 0.30 0.23 0.22 -0.55 8.43 8.63 2a8iA1 GLY 341 HA2 0.13 0.11 0.75 -0.51 4.01 4.49 2a8iA1 GLY 341 HA3 0.24 0.10 0.34 -0.51 4.01 4.19 2a8iA1 GLY 342 H -0.04 0.67 0.39 -0.55 8.43 8.91 2a8iA1 GLY 342 HA2 0.03 0.22 0.92 -0.51 4.01 4.67 2a8iA1 GLY 342 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 2a8iA1 VAL 343 H 0.03 0.71 0.41 -0.55 8.24 8.85 2a8iA1 VAL 343 HA -0.04 0.26 0.99 -0.75 4.13 4.57 2a8iA1 VAL 343 HB -0.02 0.08 0.01 -0.04 2.12 2.15 2a8iA1 VAL 343 HG13 -0.15 -0.03 -0.34 -0.04 0.97 0.41 2a8iA1 VAL 343 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 2a8iA1 ILE 344 H 0.09 0.62 0.37 -0.55 8.25 8.79 2a8iA1 ILE 344 HA 0.24 0.24 1.03 -0.75 4.18 4.94 2a8iA1 ILE 344 HB 0.24 0.02 -0.04 -0.04 1.89 2.06 2a8iA1 ILE 344 HG12 0.29 0.04 -0.07 -0.04 1.49 1.70 2a8iA1 ILE 344 HG13 0.18 -0.11 0.01 -0.04 1.21 1.25 2a8iA1 ILE 344 HG23 0.23 0.00 -0.21 -0.04 0.93 0.92 2a8iA1 ILE 344 HD13 0.19 0.01 -0.33 -0.04 0.88 0.70 2a8iA1 VAL 345 H 0.18 0.71 0.37 -0.55 8.24 8.96 2a8iA1 VAL 345 HA 0.10 0.33 1.13 -0.75 4.13 4.94 2a8iA1 VAL 345 HB 0.02 -0.07 -0.07 -0.04 2.12 1.95 2a8iA1 VAL 345 HG13 0.01 0.01 -0.25 -0.04 0.97 0.70 2a8iA1 VAL 345 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.59 2a8iA1 LEU 346 H 0.10 0.62 0.39 -0.55 8.37 8.92 2a8iA1 LEU 346 HA 0.12 0.22 0.97 -0.75 4.35 4.91 2a8iA1 LEU 346 HB2 0.14 -0.03 -0.02 -0.04 1.64 1.68 2a8iA1 LEU 346 HB3 0.11 -0.02 -0.11 -0.04 1.64 1.58 2a8iA1 LEU 346 HG 0.18 0.02 -0.15 -0.04 1.64 1.64 2a8iA1 LEU 346 HD13 0.37 0.02 -0.15 -0.04 0.93 1.13 2a8iA1 LEU 346 HD23 0.22 -0.02 -0.44 -0.04 0.89 0.62 2a8iA1 ARG 347 H 0.02 0.63 0.36 -0.55 8.46 8.91 2a8iA1 ARG 347 HA 0.04 0.33 1.06 -0.75 4.34 5.01 2a8iA1 ARG 347 HB2 -0.09 -0.03 -0.09 -0.04 1.90 1.65 2a8iA1 ARG 347 HB3 -0.12 -0.10 0.15 -0.04 1.80 1.69 2a8iA1 ARG 347 HG2 -0.13 -0.03 -0.19 -0.04 1.67 1.28 2a8iA1 ARG 347 HG3 -0.06 0.06 -0.04 -0.04 1.67 1.60 2a8iA1 ARG 347 HD2 -1.01 0.22 -0.02 -0.04 3.22 2.37 2a8iA1 ARG 347 HD3 -0.34 -0.07 -0.02 -0.04 3.22 2.75 2a8iA1 SER 348 H 0.11 0.73 0.39 -0.55 8.46 9.14 2a8iA1 SER 348 HA 0.07 0.39 1.23 -0.75 4.49 5.43 2a8iA1 SER 348 HB2 0.06 -0.06 -0.19 -0.04 3.95 3.71 2a8iA1 SER 348 HB3 0.07 -0.00 0.05 -0.04 3.93 4.00 2a8iA1 CYS 349 H 0.08 0.51 0.35 -0.55 8.50 8.90 2a8iA1 CYS 349 HA 0.04 0.09 0.81 -0.75 4.58 4.77 2a8iA1 CYS 349 HB2 -0.06 0.09 0.17 -0.04 2.97 3.12 2a8iA1 CYS 349 HB3 0.11 0.06 -0.01 -0.04 2.97 3.10 2a8iA1 ARG 350 H 0.00 0.14 0.22 -0.55 8.46 8.27 2a8iA1 ARG 350 HA 0.02 0.21 0.75 -0.75 4.34 4.56 2a8iA1 ARG 350 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 2a8iA1 ARG 350 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 2a8iA1 ARG 350 HG2 0.02 0.18 -0.02 -0.04 1.67 1.81 2a8iA1 ARG 350 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 2a8iA1 ARG 350 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2a8iA1 ARG 350 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2a8iA1 CYS 351 H 0.01 0.78 0.36 -0.55 8.50 9.10 2a8iA1 CYS 351 HA 0.00 0.18 0.78 -0.75 4.58 4.79 2a8iA1 CYS 351 HB2 0.01 0.11 0.15 -0.04 2.97 3.20 2a8iA1 CYS 351 HB3 0.01 -0.06 0.08 -0.04 2.97 2.95 2a8iA1 THR 363 HA 0.03 -0.08 0.39 -0.75 4.39 3.98 2a8iA1 THR 363 HB 0.03 0.10 0.10 -0.04 4.32 4.51 2a8iA1 THR 363 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18 2a8iA1 LEU 364 H 0.04 0.57 0.31 -0.55 8.37 8.74 2a8iA1 LEU 364 HA 0.03 0.22 0.98 -0.75 4.35 4.83 2a8iA1 LEU 364 HB2 0.05 -0.08 0.08 -0.04 1.64 1.66 2a8iA1 LEU 364 HB3 0.04 -0.02 -0.14 -0.04 1.64 1.48 2a8iA1 LEU 364 HG 0.05 0.05 -0.29 -0.04 1.64 1.41 2a8iA1 LEU 364 HD13 0.06 -0.03 -0.34 -0.04 0.93 0.59 2a8iA1 LEU 364 HD23 0.04 0.01 -0.25 -0.04 0.89 0.65 2a8iA1 LEU 365 H 0.03 0.74 0.34 -0.55 8.37 8.93 2a8iA1 LEU 365 HA 0.01 0.07 0.92 -0.75 4.35 4.60 2a8iA1 LEU 365 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 2a8iA1 LEU 365 HB3 0.04 0.05 0.23 -0.04 1.64 1.92 2a8iA1 LEU 365 HG 0.01 0.01 -0.21 -0.04 1.64 1.40 2a8iA1 LEU 365 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 2a8iA1 LEU 365 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2a8iA1 VAL 366 H -0.03 0.79 0.46 -0.55 8.24 8.92 2a8iA1 VAL 366 HA -0.01 0.36 1.29 -0.75 4.13 5.01 2a8iA1 VAL 366 HB -0.19 -0.00 0.10 -0.04 2.12 1.99 2a8iA1 VAL 366 HG13 -0.17 -0.02 -0.27 -0.04 0.97 0.47 2a8iA1 VAL 366 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.66 2a8iA1 GLU 367 H -0.04 0.81 0.43 -0.55 8.60 9.25 2a8iA1 GLU 367 HA -0.18 0.23 1.16 -0.75 4.29 4.75 2a8iA1 GLU 367 HB2 -0.12 0.02 0.18 -0.04 2.09 2.12 2a8iA1 GLU 367 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2a8iA1 GLU 367 HG2 -0.12 0.01 -0.03 -0.04 2.34 2.15 2a8iA1 GLU 367 HG3 -0.07 0.03 -0.14 -0.04 2.34 2.12 2a8iA1 PHE 368 H -0.58 0.55 0.32 -0.55 8.34 8.08 2a8iA1 PHE 368 HA -0.03 0.34 1.11 -0.75 4.62 5.29 2a8iA1 PHE 368 HB2 0.17 0.06 0.05 -0.04 3.15 3.39 2a8iA1 PHE 368 HB3 -0.07 -0.03 -0.11 -0.04 3.06 2.80 2a8iA1 PHE 368 HD2 -0.21 0.04 -0.26 -0.04 7.28 6.80 2a8iA1 PHE 368 HE2 -0.32 0.05 -0.30 -0.04 7.38 6.78 2a8iA1 PHE 368 HZ -0.13 0.04 -0.10 -0.04 7.32 7.08 2a8iA1 LEU 369 H 0.14 0.64 0.38 -0.55 8.37 8.99 2a8iA1 LEU 369 HA -0.44 0.17 0.94 -0.75 4.35 4.27 2a8iA1 LEU 369 HB2 -0.12 -0.03 -0.14 -0.04 1.64 1.31 2a8iA1 LEU 369 HB3 -0.29 0.06 0.03 -0.04 1.64 1.40 2a8iA1 LEU 369 HG -0.33 0.08 -0.19 -0.04 1.64 1.15 2a8iA1 LEU 369 HD13 -0.15 -0.06 -0.50 -0.04 0.93 0.17 2a8iA1 LEU 369 HD23 -0.21 -0.02 -0.27 -0.04 0.89 0.34 2a8iA1 TRP 370 H -0.58 0.63 0.39 -0.55 7.97 7.87 2a8iA1 TRP 370 HA 0.04 0.32 0.89 -0.75 4.62 5.11 2a8iA1 TRP 370 HB2 0.11 0.06 0.03 -0.04 3.23 3.38 2a8iA1 TRP 370 HB3 0.12 0.00 -0.01 -0.04 3.23 3.30 2a8iA1 TRP 370 HD1 0.20 0.02 -0.28 -0.04 7.22 7.11 2a8iA1 TRP 370 HE1 0.25 -0.03 -0.14 -0.04 10.20 10.24 2a8iA1 TRP 370 HE3 0.21 0.02 -0.30 -0.04 7.59 7.48 2a8iA1 TRP 370 HZ2 0.10 -0.01 -0.16 -0.04 7.44 7.33 2a8iA1 TRP 370 HZ3 0.13 0.00 -0.22 -0.04 7.13 7.00 2a8iA1 TRP 370 HH2 0.25 0.01 -0.19 -0.04 7.19 7.21 2a8iA1 SER 371 H 0.16 0.55 0.35 -0.55 8.46 8.97 2a8iA1 SER 371 HA -0.03 0.35 0.93 -0.75 4.49 5.00 2a8iA1 SER 371 HB2 -0.12 -0.06 -0.20 -0.04 3.95 3.52 2a8iA1 SER 371 HB3 -0.06 -0.06 -0.05 -0.04 3.93 3.72 2a8iA1 HIS 372 H -0.25 0.58 0.37 -0.55 8.41 8.57 2a8iA1 HIS 372 HA 0.02 0.20 0.82 -0.75 4.63 4.92 2a8iA1 HIS 372 HB2 0.06 -0.17 0.08 -0.04 3.26 3.19 2a8iA1 HIS 372 HB3 0.05 0.07 -0.13 -0.04 3.20 3.15 2a8iA1 HIS 372 HD2 0.23 -0.01 -0.36 -0.04 6.97 6.79 2a8iA1 HIS 372 HE1 0.09 0.05 -0.44 -0.04 7.75 7.41 2a8iA1 THR 373 H 0.22 0.52 0.41 -0.55 8.28 8.89 2a8iA1 THR 373 HA 0.11 0.40 1.06 -0.75 4.39 5.21 2a8iA1 THR 373 HB 0.13 -0.07 0.26 -0.04 4.32 4.61 2a8iA1 THR 373 HG23 0.23 0.01 -0.13 -0.04 1.22 1.30 2a8iA1 THR 374 H 0.28 0.03 0.04 -0.55 8.28 8.08 2a8iA1 THR 374 HA 0.11 0.07 0.61 -0.75 4.39 4.43 2a8iA1 THR 374 HB 0.05 0.01 0.09 -0.04 4.32 4.43 2a8iA1 THR 374 HG23 0.09 0.01 -0.18 -0.04 1.22 1.11 2a8iA1 GLU 375 H 0.07 0.11 0.18 -0.55 8.60 8.41 2a8iA1 GLU 375 HA 0.10 0.01 0.39 -0.75 4.29 4.04 2a8iA1 GLU 375 HB2 0.17 0.24 0.29 -0.04 2.09 2.75 2a8iA1 GLU 375 HB3 0.14 -0.05 0.06 -0.04 1.99 2.09 2a8iA1 GLU 375 HG2 0.00 -0.05 0.12 -0.04 2.34 2.37 2a8iA1 GLU 375 HG3 -0.12 -0.03 0.03 -0.04 2.34 2.19 2a8iA1 SER 376 H 0.04 0.52 -0.11 -0.55 8.46 8.36 2a8iA1 SER 376 HA -0.14 0.42 0.60 -0.75 4.49 4.62 2a8iA1 SER 376 HB2 -0.05 0.12 -0.02 -0.04 3.95 3.95 2a8iA1 SER 376 HB3 0.09 0.01 -0.22 -0.04 3.93 3.77 2a8iA1 CYS 378 HA -0.45 -0.03 0.43 -0.75 4.58 3.78 2a8iA1 CYS 378 HB2 -0.99 -0.06 -0.02 -0.04 2.97 1.87 2a8iA1 CYS 378 HB3 -0.31 -0.01 0.00 -0.04 2.97 2.61 2a8iA1 VAL 379 H -0.32 0.62 0.36 -0.55 8.24 8.35 2a8iA1 VAL 379 HA -0.11 0.30 1.14 -0.75 4.13 4.71 2a8iA1 VAL 379 HB -0.26 0.03 0.06 -0.04 2.12 1.91 2a8iA1 VAL 379 HG13 -0.30 -0.01 -0.23 -0.04 0.97 0.40 2a8iA1 VAL 379 HG23 -1.15 -0.02 -0.15 -0.04 0.95 -0.41 2a8iA1 GLY 380 H -0.05 0.58 0.33 -0.55 8.43 8.75 2a8iA1 GLY 380 HA2 -0.14 0.30 0.90 -0.51 4.01 4.57 2a8iA1 GLY 380 HA3 -0.11 -0.02 0.26 -0.51 4.01 3.64 2a8iA1 TYR 381 H -0.40 0.64 0.27 -0.55 8.29 8.25 2a8iA1 TYR 381 HA -0.28 0.31 0.81 -0.75 4.56 4.65 2a8iA1 TYR 381 HB2 -0.51 0.09 0.18 -0.04 3.06 2.77 2a8iA1 TYR 381 HB3 -0.07 -0.03 -0.02 -0.04 2.98 2.82 2a8iA1 TYR 381 HD2 -0.08 0.01 -0.16 -0.04 7.15 6.87 2a8iA1 TYR 381 HE2 0.22 -0.00 -0.13 -0.04 6.85 6.90 2a8iA1 SER 383 HA 0.12 0.08 0.46 -0.75 4.49 4.40 2a8iA1 SER 383 HB2 0.40 0.04 0.09 -0.04 3.95 4.44 2a8iA1 SER 383 HB3 0.15 -0.03 0.14 -0.04 3.93 4.14 2a8iA1 ALA 384 H 0.07 0.67 0.25 -0.55 8.40 8.84 2a8iA1 ALA 384 HA 0.01 0.06 0.36 -0.75 4.34 4.02 2a8iA1 ALA 384 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 2a8iA1 GLN 385 H 0.07 0.02 -0.12 -0.55 8.47 7.90 2a8iA1 GLN 385 HA 0.03 0.14 0.48 -0.75 4.36 4.26 2a8iA1 GLN 385 HB2 0.07 -0.03 0.06 -0.04 2.15 2.21 2a8iA1 GLN 385 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2a8iA1 GLN 385 HG2 0.04 0.06 0.06 -0.04 2.40 2.52 2a8iA1 GLN 385 HG3 0.06 -0.03 0.09 -0.04 2.39 2.47 2a8iA1 GLN 385 HE21 0.04 0.00 0.04 -0.04 6.97 7.01 2a8iA1 GLN 385 HE22 0.04 0.03 0.04 -0.04 7.69 7.76 2a8iA1 ASP 386 H 0.06 0.08 -0.40 -0.55 8.40 7.59 2a8iA1 ASP 386 HA 0.04 0.04 0.55 -0.75 4.63 4.51 2a8iA1 ASP 386 HB2 0.09 -0.09 0.11 -0.04 2.71 2.77 2a8iA1 ASP 386 HB3 0.04 0.19 0.20 -0.04 2.70 3.09 2a8iA1 GLY 387 H 0.00 0.53 0.01 -0.55 8.43 8.42 2a8iA1 GLY 387 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 2a8iA1 GLY 387 HA3 -0.00 0.19 0.78 -0.51 4.01 4.46 2a8iA1 LYS 388 H -0.02 0.16 -0.21 -0.55 8.42 7.80 2a8iA1 LYS 388 HA -0.04 0.15 1.02 -0.75 4.32 4.70 2a8iA1 LYS 388 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.75 2a8iA1 LYS 388 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.74 2a8iA1 LYS 388 HG2 -0.05 0.26 -0.10 -0.04 1.46 1.53 2a8iA1 LYS 388 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 2a8iA1 LYS 388 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2a8iA1 LYS 388 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2a8iA1 LYS 388 HE2 -0.02 0.05 0.01 -0.04 2.99 2.98 2a8iA1 LYS 388 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2a8iA1 ALA 389 H -0.08 0.08 0.10 -0.55 8.40 7.95 2a8iA1 ALA 389 HA -0.19 0.23 0.52 -0.75 4.34 4.15 2a8iA1 ALA 389 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.23 2a8iA1 LYS 390 H -0.45 0.67 0.29 -0.55 8.42 8.38 2a8iA1 LYS 390 HA -0.19 0.13 0.89 -0.75 4.32 4.40 2a8iA1 LYS 390 HB2 -1.27 -0.02 0.15 -0.04 1.87 0.69 2a8iA1 LYS 390 HB3 -0.33 -0.01 0.00 -0.04 1.79 1.41 2a8iA1 LYS 390 HG2 -0.08 -0.05 -0.01 -0.04 1.46 1.28 2a8iA1 LYS 390 HG3 -0.13 0.04 -0.07 -0.04 1.46 1.26 2a8iA1 LYS 390 HD2 -0.23 0.16 -0.04 -0.04 1.69 1.54 2a8iA1 LYS 390 HD3 -0.34 -0.05 0.01 -0.04 1.68 1.26 2a8iA1 LYS 390 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2a8iA1 LYS 390 HE3 0.08 -0.07 -0.01 -0.04 2.99 2.94 2a8iA1 THR 391 H -0.10 0.21 0.16 -0.55 8.28 7.99 2a8iA1 THR 391 HA -0.13 0.29 1.12 -0.75 4.39 4.91 2a8iA1 THR 391 HB -0.07 0.00 0.08 -0.04 4.32 4.29 2a8iA1 THR 391 HG23 -0.09 0.04 -0.21 -0.04 1.22 0.91 2a8iA1 HIS 392 H -0.11 0.69 0.32 -0.55 8.41 8.77 2a8iA1 HIS 392 HA -0.07 0.04 0.62 -0.75 4.63 4.46 2a8iA1 HIS 392 HB2 -0.01 0.14 -0.28 -0.04 3.26 3.07 2a8iA1 HIS 392 HB3 -0.20 -0.01 -0.25 -0.04 3.20 2.70 2a8iA1 HIS 392 HD2 -0.18 -0.02 -0.27 -0.04 6.97 6.45 2a8iA1 HIS 392 HE1 0.12 -0.00 -0.04 -0.04 7.75 7.79 2a8iA1 ILE 393 H -0.44 0.21 0.08 -0.55 8.25 7.56 2a8iA1 ILE 393 HA -0.45 0.19 0.92 -0.75 4.18 4.09 2a8iA1 ILE 393 HB -0.21 -0.03 0.15 -0.04 1.89 1.76 2a8iA1 ILE 393 HG12 -0.17 -0.07 -0.13 -0.04 1.49 1.07 2a8iA1 ILE 393 HG13 -0.12 -0.03 -0.04 -0.04 1.21 0.98 2a8iA1 ILE 393 HG23 -0.21 0.03 -0.16 -0.04 0.93 0.55 2a8iA1 ILE 393 HD13 -0.36 0.03 -0.04 -0.04 0.88 0.47 2a8iA1 SER 394 H -0.38 0.22 0.04 -0.55 8.46 7.79 2a8iA1 SER 394 HA 0.08 0.08 0.56 -0.75 4.49 4.45 2a8iA1 SER 394 HB2 0.29 -0.00 -0.08 -0.04 3.95 4.12 2a8iA1 SER 394 HB3 0.14 -0.00 -0.01 -0.04 3.93 4.02 2a8iA1 ARG 395 H 0.17 0.17 0.16 -0.55 8.46 8.41 2a8iA1 ARG 395 HA 0.15 0.30 1.10 -0.75 4.34 5.13 2a8iA1 ARG 395 HB2 0.10 -0.05 0.01 -0.04 1.90 1.92 2a8iA1 ARG 395 HB3 0.11 0.10 0.06 -0.04 1.80 2.02 2a8iA1 ARG 395 HG2 0.05 -0.01 -0.15 -0.04 1.67 1.52 2a8iA1 ARG 395 HG3 -0.00 0.03 -0.35 -0.04 1.67 1.30 2a8iA1 ARG 395 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2a8iA1 ARG 395 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.22 2a8iA1 LEU 396 H 0.18 0.48 0.24 -0.55 8.37 8.72 2a8iA1 LEU 396 HA 0.11 0.05 0.45 -0.75 4.35 4.20 2a8iA1 LEU 396 HB2 0.09 -0.06 0.03 -0.04 1.64 1.66 2a8iA1 LEU 396 HB3 0.07 -0.02 -0.11 -0.04 1.64 1.54 2a8iA1 LEU 396 HG 0.22 0.23 -0.01 -0.04 1.64 2.04 2a8iA1 LEU 396 HD13 0.09 -0.04 -0.38 -0.04 0.93 0.55 2a8iA1 LEU 396 HD23 0.07 -0.02 -0.24 -0.04 0.89 0.66 2a8iA1 PRO 397 HA 0.06 0.09 0.45 -0.51 4.44 4.53 2a8iA1 PRO 397 HB2 0.04 0.09 0.09 -0.04 2.28 2.45 2a8iA1 PRO 397 HB3 0.05 0.00 0.13 -0.04 2.02 2.17 2a8iA1 PRO 397 HG2 0.03 -0.05 -0.02 -0.04 2.03 1.95 2a8iA1 PRO 397 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2a8iA1 PRO 397 HD2 0.04 0.04 0.14 -0.04 3.68 3.86 2a8iA1 PRO 397 HD3 0.06 0.16 0.21 -0.04 3.65 4.04 2a8iA1 PRO 398 HA 0.03 0.05 0.47 -0.51 4.44 4.48 2a8iA1 PRO 398 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 2a8iA1 PRO 398 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2a8iA1 PRO 398 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2a8iA1 PRO 398 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2a8iA1 PRO 398 HD2 0.04 0.09 0.22 -0.04 3.68 3.98 2a8iA1 PRO 398 HD3 0.05 0.13 0.22 -0.04 3.65 4.01 2a8iA1 GLY 399 H 0.02 0.14 0.13 -0.55 8.43 8.17 2a8iA1 GLY 399 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 2a8iA1 GLY 399 HA3 0.01 0.15 0.71 -0.51 4.01 4.37 2a8iA1 ALA 400 H 0.02 0.34 -0.58 -0.55 8.40 7.64 2a8iA1 ALA 400 HA 0.02 0.01 0.36 -0.75 4.34 3.98 2a8iA1 ALA 400 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 2a8iA1 VAL 401 H 0.02 0.13 0.11 -0.55 8.24 7.95 2a8iA1 VAL 401 HA 0.01 0.18 0.96 -0.75 4.13 4.53 2a8iA1 VAL 401 HB 0.01 -0.05 0.06 -0.04 2.12 2.09 2a8iA1 VAL 401 HG13 0.00 0.05 -0.13 -0.04 0.97 0.85 2a8iA1 VAL 401 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 2a8iA1 ALA 402 H 0.02 0.13 0.10 -0.55 8.40 8.10 2a8iA1 ALA 402 HA 0.06 0.21 0.41 -0.75 4.34 4.26 2a8iA1 ALA 402 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2a8iA1 GLY 403 H 0.07 0.65 0.42 -0.55 8.43 9.03 2a8iA1 GLY 403 HA2 0.05 0.34 0.40 -0.51 4.01 4.29 2a8iA1 GLY 403 HA3 0.03 0.05 0.61 -0.51 4.01 4.18 2a8iA1 GLN 404 H 0.03 0.36 0.02 -0.55 8.47 8.33 2a8iA1 GLN 404 HA -0.01 0.20 1.01 -0.75 4.36 4.80 2a8iA1 GLN 404 HB2 0.01 0.01 0.00 -0.04 2.15 2.13 2a8iA1 GLN 404 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.01 2a8iA1 GLN 404 HG2 -0.00 0.02 -0.41 -0.04 2.40 1.97 2a8iA1 GLN 404 HG3 -0.00 -0.05 -0.09 -0.04 2.39 2.20 2a8iA1 GLN 404 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 2a8iA1 GLN 404 HE22 -0.01 -0.02 -0.17 -0.04 7.69 7.45 2a8iA1 SER 405 H 0.03 0.18 0.31 -0.55 8.46 8.44 2a8iA1 SER 405 HA 0.01 0.24 1.00 -0.75 4.49 4.99 2a8iA1 SER 405 HB2 0.01 0.03 0.10 -0.04 3.95 4.06 2a8iA1 SER 405 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2a8iA1 VAL 406 H -0.00 0.17 0.18 -0.55 8.24 8.04 2a8iA1 VAL 406 HA -0.02 0.31 1.14 -0.75 4.13 4.81 2a8iA1 VAL 406 HB -0.03 -0.04 0.07 -0.04 2.12 2.09 2a8iA1 VAL 406 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.59 2a8iA1 VAL 406 HG23 0.04 0.02 -0.21 -0.04 0.95 0.75 2a8iA1 ALA 407 H -0.24 0.69 0.37 -0.55 8.40 8.67 2a8iA1 ALA 407 HA -0.08 0.13 0.88 -0.75 4.34 4.51 2a8iA1 ALA 407 HB3 -0.39 -0.00 -0.05 -0.04 1.41 0.93 2a8iA1 ILE 408 H -0.07 0.26 0.17 -0.55 8.25 8.07 2a8iA1 ILE 408 HA -0.18 0.33 0.89 -0.75 4.18 4.46 2a8iA1 ILE 408 HB -0.22 0.06 -0.16 -0.04 1.89 1.52 2a8iA1 ILE 408 HG12 -0.54 -0.07 -0.28 -0.04 1.49 0.56 2a8iA1 ILE 408 HG13 -0.35 0.10 -0.00 -0.04 1.21 0.92 2a8iA1 ILE 408 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2a8iA1 ILE 408 HD13 -0.56 -0.01 -0.13 -0.04 0.88 0.14 2a8iA1 GLU 409 H -0.60 0.62 0.38 -0.55 8.60 8.45 2a8iA1 GLU 409 HA -0.25 0.11 0.72 -0.75 4.29 4.13 2a8iA1 GLU 409 HB2 -1.01 -0.02 -0.05 -0.04 2.09 0.97 2a8iA1 GLU 409 HB3 -0.27 0.01 0.10 -0.04 1.99 1.79 2a8iA1 GLU 409 HG2 0.03 0.13 -0.09 -0.04 2.34 2.37 2a8iA1 GLU 409 HG3 0.11 -0.08 -0.44 -0.04 2.34 1.89 2a8iA1 GLY 410 H -0.45 0.28 0.25 -0.55 8.43 7.97 2a8iA1 GLY 410 HA2 -0.99 0.08 0.61 -0.51 4.01 3.20 2a8iA1 GLY 410 HA3 -0.58 0.07 0.50 -0.51 4.01 3.49 2a8iA1 GLY 411 H -1.41 0.67 0.43 -0.55 8.43 7.57 2a8iA1 GLY 411 HA2 -0.44 0.09 0.64 -0.51 4.01 3.79 2a8iA1 GLY 411 HA3 -0.76 0.04 0.37 -0.51 4.01 3.16 2a8iA1 VAL 412 H -0.13 0.24 0.27 -0.55 8.24 8.08 2a8iA1 VAL 412 HA -0.15 0.35 1.15 -0.75 4.13 4.74 2a8iA1 VAL 412 HB -0.06 0.04 0.07 -0.04 2.12 2.12 2a8iA1 VAL 412 HG13 -0.16 -0.02 -0.17 -0.04 0.97 0.58 2a8iA1 VAL 412 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.83 2a8iA1 CYS 413 H -0.03 0.72 0.40 -0.55 8.50 9.04 2a8iA1 CYS 413 HA 0.06 0.07 0.67 -0.75 4.58 4.62 2a8iA1 CYS 413 HB2 0.05 0.05 -0.20 -0.04 2.97 2.82 2a8iA1 CYS 413 HB3 -0.24 -0.03 -0.02 -0.04 2.97 2.64 2a8iA1 ARG 414 H 0.04 0.19 0.20 -0.55 8.46 8.34 2a8iA1 ARG 414 HA 0.02 0.28 1.12 -0.75 4.34 5.00 2a8iA1 ARG 414 HB2 0.02 -0.05 0.03 -0.04 1.90 1.85 2a8iA1 ARG 414 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 2a8iA1 ARG 414 HG2 0.03 0.04 -0.14 -0.04 1.67 1.55 2a8iA1 ARG 414 HG3 0.02 0.08 -0.08 -0.04 1.67 1.65 2a8iA1 ARG 414 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.10 2a8iA1 ARG 414 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 2a8iA1 LEU 415 H 0.04 0.77 0.38 -0.55 8.37 9.01 2a8iA1 LEU 415 HA 0.07 0.11 0.95 -0.75 4.35 4.73 2a8iA1 LEU 415 HB2 0.06 0.04 0.08 -0.04 1.64 1.79 2a8iA1 LEU 415 HB3 0.09 0.14 -0.05 -0.04 1.64 1.78 2a8iA1 LEU 415 HG 0.12 -0.16 -0.04 -0.04 1.64 1.52 2a8iA1 LEU 415 HD13 0.07 0.05 -0.45 -0.04 0.93 0.56 2a8iA1 LEU 415 HD23 0.13 0.01 -0.28 -0.04 0.89 0.70 2a8iA1 GLU 416 H 0.05 0.10 0.10 -0.55 8.60 8.31 2a8iA1 GLU 416 HA 0.03 0.15 0.37 -0.75 4.29 4.09 2a8iA1 GLU 416 HB2 0.02 0.04 0.14 -0.04 2.09 2.26 2a8iA1 GLU 416 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 2a8iA1 GLU 416 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 2a8iA1 GLU 416 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35