============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 24 0.900 5.187 41.633 47.080 -99.200 -91.000 TRP 73 1.040 34.223 52.853 46.489 -99.200 -91.000 TRP6 73 1.020 34.556 54.452 48.198 -99.200 -91.000 TYR 79 0.840 34.219 46.695 33.244 -99.200 -91.000 HIS 81 0.900 28.438 50.512 39.962 -99.200 -91.000 PHE 84 1.000 26.820 43.572 37.107 -99.200 -91.000 HIS 87 0.900 22.210 40.557 29.957 -99.200 -91.000 PHE 101 1.000 17.729 49.277 36.206 -99.200 -91.000 HIS 114 0.900 25.265 71.824 37.644 -99.200 -91.000 PHE 119 1.000 32.018 64.755 42.049 -99.200 -91.000 TRP 128 1.040 35.671 58.833 45.780 -99.200 -91.000 TRP6 128 1.020 34.705 60.391 44.290 -99.200 -91.000 TYR 129 0.840 35.533 60.341 38.394 -99.200 -91.000 TYR 134 0.840 32.239 53.050 33.273 -99.200 -91.000 TYR 136 0.840 26.430 61.804 34.672 -99.200 -91.000 TYR 137 0.840 29.665 57.943 31.514 -99.200 -91.000 TYR 139 0.840 20.000 60.270 36.089 -99.200 -91.000 PHE 141 1.000 21.008 51.564 29.013 -99.200 -91.000 TRP 149 1.040 13.694 53.531 32.704 -99.200 -91.000 TRP6 149 1.020 14.242 55.466 33.945 -99.200 -91.000 PHE 158 1.000 22.241 52.102 50.516 -99.200 -91.000 TYR 166 0.840 10.537 56.024 51.683 -99.200 -91.000 HIS 182 0.900 21.347 59.953 58.207 -99.200 -91.000 HIS 197 0.900 0.025 51.277 46.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h2sA1 LYS 2 HA 0.04 0.08 0.35 -0.75 4.32 4.03 3h2sA1 LYS 2 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 3h2sA1 LYS 2 HB3 0.01 -0.01 0.21 -0.04 1.79 1.96 3h2sA1 LYS 2 HG2 0.01 -0.07 -0.32 -0.04 1.46 1.04 3h2sA1 LYS 2 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 3h2sA1 LYS 2 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 3h2sA1 LYS 2 HD3 0.01 0.12 -0.37 -0.04 1.68 1.41 3h2sA1 LYS 2 HE2 0.01 -0.03 -0.23 -0.04 2.99 2.70 3h2sA1 LYS 2 HE3 0.01 -0.00 -0.23 -0.04 2.99 2.73 3h2sA1 ILE 3 H 0.02 0.70 0.25 -0.55 8.25 8.67 3h2sA1 ILE 3 HA -0.03 0.31 1.02 -0.75 4.18 4.73 3h2sA1 ILE 3 HB -0.01 -0.07 0.00 -0.04 1.89 1.78 3h2sA1 ILE 3 HG12 -0.11 0.08 -0.25 -0.04 1.49 1.18 3h2sA1 ILE 3 HG13 -0.04 -0.00 -0.24 -0.04 1.21 0.89 3h2sA1 ILE 3 HG23 -0.04 -0.02 -0.31 -0.04 0.93 0.51 3h2sA1 ILE 3 HD13 -0.22 -0.01 -0.14 -0.04 0.88 0.47 3h2sA1 ALA 4 H -0.02 0.65 0.36 -0.55 8.40 8.84 3h2sA1 ALA 4 HA -0.01 0.23 1.00 -0.75 4.34 4.80 3h2sA1 ALA 4 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.44 3h2sA1 VAL 5 H -0.02 0.66 0.33 -0.55 8.24 8.66 3h2sA1 VAL 5 HA -0.04 0.19 1.08 -0.75 4.13 4.60 3h2sA1 VAL 5 HB -0.02 -0.09 0.13 -0.04 2.12 2.10 3h2sA1 VAL 5 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 3h2sA1 VAL 5 HG23 -0.02 0.04 -0.25 -0.04 0.95 0.69 3h2sA1 LEU 6 H -0.06 0.77 0.32 -0.55 8.37 8.86 3h2sA1 LEU 6 HA -0.07 0.11 0.91 -0.75 4.35 4.54 3h2sA1 LEU 6 HB2 -0.09 0.13 0.31 -0.04 1.64 1.95 3h2sA1 LEU 6 HB3 -0.16 -0.09 0.10 -0.04 1.64 1.44 3h2sA1 LEU 6 HG -0.09 -0.05 0.06 -0.04 1.64 1.51 3h2sA1 LEU 6 HD13 -0.04 0.03 -0.15 -0.04 0.93 0.73 3h2sA1 LEU 6 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 3h2sA1 GLY 7 H -0.10 0.26 0.23 -0.55 8.43 8.27 3h2sA1 GLY 7 HA2 -0.07 -0.04 0.32 -0.51 4.01 3.70 3h2sA1 GLY 7 HA3 -0.06 0.15 0.29 -0.51 4.01 3.87 3h2sA1 ALA 8 H -0.04 0.33 -0.08 -0.55 8.40 8.06 3h2sA1 ALA 8 HA -0.02 0.10 0.03 -0.75 4.34 3.69 3h2sA1 ALA 8 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 3h2sA1 THR 9 H -0.03 -0.02 -0.32 -0.55 8.28 7.36 3h2sA1 THR 9 HA -0.02 0.25 0.47 -0.75 4.39 4.34 3h2sA1 THR 9 HB -0.02 0.03 0.02 -0.04 4.32 4.30 3h2sA1 THR 9 HG23 -0.02 0.01 -0.17 -0.04 1.22 0.99 3h2sA1 GLY 10 H -0.03 0.36 -0.38 -0.55 8.43 7.83 3h2sA1 GLY 10 HA2 -0.04 0.07 0.35 -0.51 4.01 3.88 3h2sA1 GLY 10 HA3 -0.03 0.06 0.33 -0.51 4.01 3.85 3h2sA1 ARG 11 H -0.08 0.11 0.17 -0.55 8.46 8.11 3h2sA1 ARG 11 HA -0.09 0.15 0.39 -0.75 4.34 4.04 3h2sA1 ARG 11 HB2 -0.22 -0.03 0.18 -0.04 1.90 1.79 3h2sA1 ARG 11 HB3 -0.21 0.03 0.06 -0.04 1.80 1.64 3h2sA1 ARG 11 HG2 -0.11 0.04 0.06 -0.04 1.67 1.63 3h2sA1 ARG 11 HG3 -0.10 -0.07 0.12 -0.04 1.67 1.59 3h2sA1 ARG 11 HD2 -0.12 -0.00 0.05 -0.04 3.22 3.11 3h2sA1 ARG 11 HD3 -0.15 0.00 0.07 -0.04 3.22 3.10 3h2sA1 ALA 12 H -0.11 0.09 0.05 -0.55 8.40 7.88 3h2sA1 ALA 12 HA -0.02 0.13 0.51 -0.75 4.34 4.21 3h2sA1 ALA 12 HB3 0.14 0.04 0.09 -0.04 1.41 1.64 3h2sA1 GLY 13 H -0.01 0.02 -0.29 -0.55 8.43 7.61 3h2sA1 GLY 13 HA2 0.00 0.02 0.14 -0.51 4.01 3.65 3h2sA1 GLY 13 HA3 -0.01 0.27 0.16 -0.51 4.01 3.91 3h2sA1 SER 14 H -0.03 0.50 -0.32 -0.55 8.46 8.07 3h2sA1 SER 14 HA -0.01 0.10 0.42 -0.75 4.49 4.24 3h2sA1 SER 14 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 3h2sA1 SER 14 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 3h2sA1 ALA 15 H -0.01 0.31 -0.32 -0.55 8.40 7.83 3h2sA1 ALA 15 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 3h2sA1 ALA 15 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 3h2sA1 ILE 16 H 0.01 0.51 -0.12 -0.55 8.25 8.11 3h2sA1 ILE 16 HA 0.02 0.02 0.46 -0.75 4.18 3.93 3h2sA1 ILE 16 HB 0.01 0.11 0.08 -0.04 1.89 2.04 3h2sA1 ILE 16 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.42 3h2sA1 ILE 16 HG13 0.04 0.12 0.04 -0.04 1.21 1.37 3h2sA1 ILE 16 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 3h2sA1 ILE 16 HD13 0.03 -0.05 -0.25 -0.04 0.88 0.57 3h2sA1 VAL 17 H 0.00 0.60 -0.14 -0.55 8.24 8.15 3h2sA1 VAL 17 HA 0.01 0.00 0.34 -0.75 4.13 3.73 3h2sA1 VAL 17 HB -0.00 0.17 0.19 -0.04 2.12 2.44 3h2sA1 VAL 17 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 3h2sA1 VAL 17 HG23 -0.01 0.02 0.00 -0.04 0.95 0.93 3h2sA1 ALA 18 H 0.01 0.47 -0.21 -0.55 8.40 8.13 3h2sA1 ALA 18 HA 0.01 0.02 0.28 -0.75 4.34 3.90 3h2sA1 ALA 18 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 3h2sA1 GLU 19 H 0.02 0.57 -0.11 -0.55 8.60 8.54 3h2sA1 GLU 19 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 3h2sA1 GLU 19 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 3h2sA1 GLU 19 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 3h2sA1 GLU 19 HG2 0.04 0.04 -0.33 -0.04 2.34 2.05 3h2sA1 GLU 19 HG3 0.05 0.01 -0.24 -0.04 2.34 2.13 3h2sA1 ALA 20 H 0.04 0.69 -0.17 -0.55 8.40 8.41 3h2sA1 ALA 20 HA 0.15 0.02 0.43 -0.75 4.34 4.19 3h2sA1 ALA 20 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 3h2sA1 ARG 21 H 0.04 0.56 -0.14 -0.55 8.46 8.36 3h2sA1 ARG 21 HA 0.02 0.13 0.51 -0.75 4.34 4.25 3h2sA1 ARG 21 HB2 0.01 0.09 0.14 -0.04 1.90 2.10 3h2sA1 ARG 21 HB3 0.01 -0.07 0.01 -0.04 1.80 1.70 3h2sA1 ARG 21 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 3h2sA1 ARG 21 HG3 0.02 0.11 0.06 -0.04 1.67 1.82 3h2sA1 ARG 21 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 3h2sA1 ARG 21 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3h2sA1 ARG 22 H 0.02 0.60 -0.08 -0.55 8.46 8.46 3h2sA1 ARG 22 HA 0.00 -0.02 0.46 -0.75 4.34 4.03 3h2sA1 ARG 22 HB2 0.02 0.00 0.13 -0.04 1.90 2.01 3h2sA1 ARG 22 HB3 0.02 0.14 0.15 -0.04 1.80 2.08 3h2sA1 ARG 22 HG2 0.01 0.02 -0.10 -0.04 1.67 1.55 3h2sA1 ARG 22 HG3 0.01 -0.05 0.08 -0.04 1.67 1.66 3h2sA1 ARG 22 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 3h2sA1 ARG 22 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 3h2sA1 ARG 23 H 0.04 0.36 -0.51 -0.55 8.46 7.80 3h2sA1 ARG 23 HA -0.02 0.05 0.43 -0.75 4.34 4.04 3h2sA1 ARG 23 HB2 0.19 0.09 0.08 -0.04 1.90 2.22 3h2sA1 ARG 23 HB3 0.10 -0.04 0.12 -0.04 1.80 1.93 3h2sA1 ARG 23 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.55 3h2sA1 ARG 23 HG3 0.06 0.11 -0.01 -0.04 1.67 1.79 3h2sA1 ARG 23 HD2 0.13 -0.00 -0.08 -0.04 3.22 3.22 3h2sA1 ARG 23 HD3 0.10 -0.01 -0.06 -0.04 3.22 3.22 3h2sA1 GLY 24 H -0.06 0.36 -0.55 -0.55 8.43 7.64 3h2sA1 GLY 24 HA2 -0.09 0.01 0.25 -0.51 4.01 3.67 3h2sA1 GLY 24 HA3 -0.17 -0.02 0.16 -0.51 4.01 3.48 3h2sA1 HIS 25 H -0.07 0.49 -0.05 -0.55 8.41 8.24 3h2sA1 HIS 25 HA 0.01 0.15 0.84 -0.75 4.63 4.87 3h2sA1 HIS 25 HB2 0.01 -0.02 -0.07 -0.04 3.26 3.13 3h2sA1 HIS 25 HB3 0.01 -0.00 -0.06 -0.04 3.20 3.10 3h2sA1 HIS 25 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.85 3h2sA1 HIS 25 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 3h2sA1 GLU 26 H 0.10 0.21 0.14 -0.55 8.60 8.50 3h2sA1 GLU 26 HA 0.03 0.09 0.71 -0.75 4.29 4.37 3h2sA1 GLU 26 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 3h2sA1 GLU 26 HB3 0.04 0.01 0.18 -0.04 1.99 2.18 3h2sA1 GLU 26 HG2 0.02 0.03 -0.27 -0.04 2.34 2.08 3h2sA1 GLU 26 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 3h2sA1 VAL 27 H 0.02 0.16 0.17 -0.55 8.24 8.05 3h2sA1 VAL 27 HA 0.02 0.30 0.87 -0.75 4.13 4.57 3h2sA1 VAL 27 HB 0.02 -0.05 0.10 -0.04 2.12 2.14 3h2sA1 VAL 27 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 3h2sA1 VAL 27 HG23 0.03 0.06 -0.16 -0.04 0.95 0.85 3h2sA1 LEU 28 H 0.00 0.78 0.27 -0.55 8.37 8.87 3h2sA1 LEU 28 HA 0.00 0.21 0.67 -0.75 4.35 4.47 3h2sA1 LEU 28 HB2 0.00 0.04 -0.12 -0.04 1.64 1.52 3h2sA1 LEU 28 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 3h2sA1 LEU 28 HG -0.00 -0.09 -0.40 -0.04 1.64 1.10 3h2sA1 LEU 28 HD13 0.00 0.02 -0.39 -0.04 0.93 0.52 3h2sA1 LEU 28 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3h2sA1 ALA 29 H -0.00 0.79 0.10 -0.55 8.40 8.74 3h2sA1 ALA 29 HA -0.02 0.10 0.83 -0.75 4.34 4.51 3h2sA1 ALA 29 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 3h2sA1 VAL 30 H -0.03 0.57 0.30 -0.55 8.24 8.53 3h2sA1 VAL 30 HA -0.02 0.29 0.98 -0.75 4.13 4.62 3h2sA1 VAL 30 HB -0.05 -0.12 0.24 -0.04 2.12 2.15 3h2sA1 VAL 30 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.84 3h2sA1 VAL 30 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.84 3h2sA1 VAL 31 H -0.02 0.70 0.38 -0.55 8.24 8.75 3h2sA1 VAL 31 HA -0.03 0.06 0.91 -0.75 4.13 4.32 3h2sA1 VAL 31 HB -0.02 -0.21 -0.05 -0.04 2.12 1.80 3h2sA1 VAL 31 HG13 -0.02 0.02 -0.44 -0.04 0.97 0.49 3h2sA1 VAL 31 HG23 -0.01 0.04 -0.31 -0.04 0.95 0.63 3h2sA1 ARG 32 H -0.02 0.07 0.17 -0.55 8.46 8.12 3h2sA1 ARG 32 HA -0.01 0.24 0.78 -0.75 4.34 4.59 3h2sA1 ARG 32 HB2 -0.00 0.03 0.11 -0.04 1.90 2.00 3h2sA1 ARG 32 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 3h2sA1 ARG 32 HG2 -0.02 -0.07 0.09 -0.04 1.67 1.63 3h2sA1 ARG 32 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 3h2sA1 ARG 32 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 3h2sA1 ARG 32 HD3 0.00 0.01 0.01 -0.04 3.22 3.21 3h2sA1 ASP 33 H -0.01 0.02 -0.01 -0.55 8.40 7.85 3h2sA1 ASP 33 HA -0.01 0.29 0.81 -0.75 4.63 4.97 3h2sA1 ASP 33 HB2 -0.01 0.08 -0.06 -0.04 2.71 2.68 3h2sA1 ASP 33 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 3h2sA1 PRO 34 HA -0.01 0.10 0.36 -0.51 4.44 4.38 3h2sA1 PRO 34 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 3h2sA1 PRO 34 HB3 -0.00 0.11 0.04 -0.04 2.02 2.12 3h2sA1 PRO 34 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 3h2sA1 PRO 34 HG3 -0.00 0.08 -0.03 -0.04 2.03 2.03 3h2sA1 PRO 34 HD2 -0.00 0.11 0.23 -0.04 3.68 3.97 3h2sA1 PRO 34 HD3 -0.01 0.31 -0.23 -0.04 3.65 3.68 3h2sA1 GLN 35 H -0.01 0.15 -0.15 -0.55 8.47 7.91 3h2sA1 GLN 35 HA -0.01 0.13 0.48 -0.75 4.36 4.21 3h2sA1 LYS 36 H -0.01 0.06 -0.18 -0.55 8.42 7.74 3h2sA1 LYS 36 HA -0.01 0.07 0.37 -0.75 4.32 3.99 3h2sA1 LYS 36 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.85 3h2sA1 LYS 36 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 3h2sA1 LYS 36 HG2 -0.02 0.09 0.04 -0.04 1.46 1.53 3h2sA1 LYS 36 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 3h2sA1 LYS 36 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.54 3h2sA1 LYS 36 HD3 -0.02 0.08 -0.02 -0.04 1.68 1.68 3h2sA1 LYS 36 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 3h2sA1 LYS 36 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3h2sA1 ALA 37 H -0.01 0.33 -0.38 -0.55 8.40 7.79 3h2sA1 ALA 37 HA -0.01 0.04 0.28 -0.75 4.34 3.89 3h2sA1 ALA 37 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 3h2sA1 ALA 38 H -0.01 0.54 -0.05 -0.55 8.40 8.34 3h2sA1 ALA 38 HA -0.01 0.06 0.17 -0.75 4.34 3.82 3h2sA1 ALA 38 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 3h2sA1 ASP 39 H -0.01 0.52 -0.18 -0.55 8.40 8.18 3h2sA1 ASP 39 HA -0.01 0.05 0.41 -0.75 4.63 4.33 3h2sA1 ARG 40 H -0.01 0.50 -0.07 -0.55 8.46 8.33 3h2sA1 ARG 40 HA -0.01 0.12 0.70 -0.75 4.34 4.39 3h2sA1 ARG 40 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 3h2sA1 ARG 40 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.78 3h2sA1 ARG 40 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 3h2sA1 ARG 40 HG3 -0.02 -0.07 -0.01 -0.04 1.67 1.53 3h2sA1 ARG 40 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.13 3h2sA1 ARG 40 HD3 -0.03 0.12 0.05 -0.04 3.22 3.31 3h2sA1 LEU 41 H -0.01 0.31 -0.06 -0.55 8.37 8.06 3h2sA1 LEU 41 HA -0.01 0.18 0.92 -0.75 4.35 4.69 3h2sA1 LEU 41 HB2 -0.01 0.20 0.11 -0.04 1.64 1.90 3h2sA1 LEU 41 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.58 3h2sA1 LEU 41 HG -0.01 -0.08 -0.11 -0.04 1.64 1.40 3h2sA1 LEU 41 HD13 -0.01 -0.05 -0.16 -0.04 0.93 0.66 3h2sA1 LEU 41 HD23 -0.01 0.10 -0.14 -0.04 0.89 0.80 3h2sA1 GLY 42 H -0.01 0.18 0.00 -0.55 8.43 8.07 3h2sA1 GLY 42 HA2 -0.00 0.08 0.41 -0.51 4.01 3.99 3h2sA1 GLY 42 HA3 -0.00 0.16 0.83 -0.51 4.01 4.49 3h2sA1 ALA 43 H -0.00 0.16 0.17 -0.55 8.40 8.18 3h2sA1 ALA 43 HA -0.00 0.06 0.33 -0.75 4.34 3.98 3h2sA1 ALA 43 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3h2sA1 THR 44 H -0.00 0.03 -0.62 -0.55 8.28 7.14 3h2sA1 THR 44 HA -0.00 0.11 0.29 -0.75 4.39 4.04 3h2sA1 VAL 45 H -0.00 0.37 -0.46 -0.55 8.24 7.60 3h2sA1 VAL 45 HA 0.00 0.12 0.83 -0.75 4.13 4.33 3h2sA1 VAL 45 HB -0.00 0.03 -0.04 -0.04 2.12 2.07 3h2sA1 VAL 45 HG13 0.00 0.02 -0.15 -0.04 0.97 0.79 3h2sA1 VAL 45 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 3h2sA1 ALA 46 H 0.00 0.21 0.18 -0.55 8.40 8.25 3h2sA1 ALA 46 HA 0.00 0.04 0.37 -0.75 4.34 3.99 3h2sA1 ALA 46 HB3 0.00 0.06 0.13 -0.04 1.41 1.56 3h2sA1 THR 47 H -0.00 0.19 0.20 -0.55 8.28 8.13 3h2sA1 THR 47 HA -0.00 0.27 0.86 -0.75 4.39 4.76 3h2sA1 THR 47 HB -0.00 0.04 0.05 -0.04 4.32 4.37 3h2sA1 THR 47 HG23 -0.00 -0.04 -0.17 -0.04 1.22 0.96 3h2sA1 LEU 48 H -0.01 0.74 0.23 -0.55 8.37 8.78 3h2sA1 LEU 48 HA 0.00 0.13 0.40 -0.75 4.35 4.13 3h2sA1 LEU 48 HB2 0.00 0.09 0.04 -0.04 1.64 1.73 3h2sA1 LEU 48 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 3h2sA1 LEU 48 HG 0.00 -0.06 -0.35 -0.04 1.64 1.18 3h2sA1 LEU 48 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 3h2sA1 LEU 48 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 3h2sA1 VAL 49 H -0.00 0.20 -0.04 -0.55 8.24 7.85 3h2sA1 VAL 49 HA -0.01 0.27 0.84 -0.75 4.13 4.48 3h2sA1 VAL 49 HB -0.00 0.01 0.17 -0.04 2.12 2.25 3h2sA1 VAL 49 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3h2sA1 VAL 49 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 3h2sA1 LYS 50 H -0.01 0.49 0.20 -0.55 8.42 8.55 3h2sA1 LYS 50 HA 0.01 0.06 0.63 -0.75 4.32 4.25 3h2sA1 LYS 50 HB2 0.01 0.04 -0.43 -0.04 1.87 1.45 3h2sA1 LYS 50 HB3 0.01 -0.01 -0.21 -0.04 1.79 1.54 3h2sA1 LYS 50 HG2 0.02 0.13 -0.19 -0.04 1.46 1.38 3h2sA1 LYS 50 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 3h2sA1 LYS 50 HD2 0.02 -0.04 -0.17 -0.04 1.69 1.46 3h2sA1 LYS 50 HD3 0.04 0.07 -0.46 -0.04 1.68 1.29 3h2sA1 LYS 50 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3h2sA1 LYS 50 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 3h2sA1 GLU 51 H 0.01 0.14 0.08 -0.55 8.60 8.28 3h2sA1 GLU 51 HA 0.01 0.11 0.61 -0.75 4.29 4.28 3h2sA1 GLU 51 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3h2sA1 GLU 51 HB3 0.04 -0.04 0.03 -0.04 1.99 1.97 3h2sA1 GLU 51 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 3h2sA1 GLU 51 HG3 0.01 -0.00 0.07 -0.04 2.34 2.38 3h2sA1 PRO 52 HA 0.01 0.13 0.35 -0.51 4.44 4.43 3h2sA1 PRO 52 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 3h2sA1 PRO 52 HB3 -0.18 0.07 0.10 -0.04 2.02 1.97 3h2sA1 PRO 52 HG2 -0.46 0.01 0.10 -0.04 2.03 1.64 3h2sA1 PRO 52 HG3 -0.19 0.04 0.09 -0.04 2.03 1.93 3h2sA1 PRO 52 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 3h2sA1 PRO 52 HD3 -0.04 0.23 0.26 -0.04 3.65 4.06 3h2sA1 LEU 53 H 0.09 0.05 -0.32 -0.55 8.37 7.65 3h2sA1 LEU 53 HA -0.25 0.16 0.19 -0.75 4.35 3.70 3h2sA1 LEU 53 HB2 0.03 -0.09 0.01 -0.04 1.64 1.55 3h2sA1 LEU 53 HB3 -0.13 0.06 0.00 -0.04 1.64 1.53 3h2sA1 LEU 53 HG -0.09 0.05 -0.02 -0.04 1.64 1.54 3h2sA1 LEU 53 HD13 0.17 -0.01 -0.25 -0.04 0.93 0.81 3h2sA1 LEU 53 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 3h2sA1 VAL 54 H -0.01 0.35 -0.75 -0.55 8.24 7.28 3h2sA1 VAL 54 HA -0.05 0.22 0.79 -0.75 4.13 4.33 3h2sA1 VAL 54 HB -0.00 -0.09 -0.00 -0.04 2.12 1.99 3h2sA1 VAL 54 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.89 3h2sA1 VAL 54 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.77 3h2sA1 LEU 55 H 0.11 0.26 -0.14 -0.55 8.37 8.04 3h2sA1 LEU 55 HA 0.08 -0.07 0.37 -0.75 4.35 3.97 3h2sA1 LEU 55 HB2 0.22 0.13 0.06 -0.04 1.64 2.00 3h2sA1 LEU 55 HB3 0.09 0.04 -0.04 -0.04 1.64 1.69 3h2sA1 LEU 55 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 3h2sA1 LEU 55 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 3h2sA1 LEU 55 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3h2sA1 THR 56 H 0.06 0.01 0.16 -0.55 8.28 7.96 3h2sA1 THR 56 HA 0.08 0.31 0.87 -0.75 4.39 4.90 3h2sA1 THR 56 HB 0.04 -0.07 0.14 -0.04 4.32 4.38 3h2sA1 THR 56 HG23 0.05 0.06 -0.03 -0.04 1.22 1.26 3h2sA1 GLU 57 H 0.03 0.18 0.14 -0.55 8.60 8.40 3h2sA1 GLU 57 HA 0.01 0.23 0.38 -0.75 4.29 4.15 3h2sA1 GLU 57 HB2 0.02 -0.09 0.19 -0.04 2.09 2.16 3h2sA1 GLU 57 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 3h2sA1 GLU 57 HG2 0.00 0.24 0.13 -0.04 2.34 2.67 3h2sA1 GLU 57 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 3h2sA1 ALA 58 H 0.02 0.05 -0.11 -0.55 8.40 7.81 3h2sA1 ALA 58 HA 0.01 0.12 0.32 -0.75 4.34 4.03 3h2sA1 ALA 58 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 3h2sA1 ASP 59 H 0.02 0.05 -0.32 -0.55 8.40 7.61 3h2sA1 ASP 59 HA 0.01 0.03 0.42 -0.75 4.63 4.34 3h2sA1 ASP 59 HB2 0.03 0.20 0.06 -0.04 2.71 2.96 3h2sA1 ASP 59 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 3h2sA1 LEU 60 H 0.01 0.42 -0.46 -0.55 8.37 7.80 3h2sA1 LEU 60 HA 0.01 0.11 0.78 -0.75 4.35 4.49 3h2sA1 LEU 60 HB2 0.01 0.14 0.02 -0.04 1.64 1.76 3h2sA1 LEU 60 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 3h2sA1 LEU 60 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 3h2sA1 LEU 60 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 3h2sA1 LEU 60 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 3h2sA1 ASP 61 H 0.01 0.28 -0.16 -0.55 8.40 7.98 3h2sA1 ASP 61 HA 0.01 0.17 0.33 -0.75 4.63 4.39 3h2sA1 ASP 61 HB2 0.01 0.00 0.08 -0.04 2.71 2.77 3h2sA1 ASP 61 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 3h2sA1 SER 62 H 0.01 0.09 -0.26 -0.55 8.46 7.74 3h2sA1 SER 62 HA 0.01 0.14 0.60 -0.75 4.49 4.49 3h2sA1 SER 62 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 3h2sA1 SER 62 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 3h2sA1 VAL 63 H 0.01 0.30 -0.50 -0.55 8.24 7.49 3h2sA1 VAL 63 HA 0.01 0.14 0.73 -0.75 4.13 4.25 3h2sA1 VAL 63 HB -0.00 0.05 -0.05 -0.04 2.12 2.07 3h2sA1 VAL 63 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.73 3h2sA1 VAL 63 HG23 -0.00 0.09 -0.11 -0.04 0.95 0.89 3h2sA1 ASP 64 H 0.00 0.58 0.36 -0.55 8.40 8.79 3h2sA1 ASP 64 HA 0.00 0.07 0.75 -0.75 4.63 4.69 3h2sA1 ASP 64 HB2 -0.01 0.14 0.14 -0.04 2.71 2.93 3h2sA1 ASP 64 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 3h2sA1 ALA 65 H -0.02 0.40 0.32 -0.55 8.40 8.56 3h2sA1 ALA 65 HA -0.02 0.27 0.82 -0.75 4.34 4.66 3h2sA1 ALA 65 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 3h2sA1 VAL 66 H -0.04 0.80 0.40 -0.55 8.24 8.84 3h2sA1 VAL 66 HA -0.05 0.25 1.04 -0.75 4.13 4.62 3h2sA1 VAL 66 HB -0.07 0.01 0.03 -0.04 2.12 2.05 3h2sA1 VAL 66 HG13 -0.08 -0.04 -0.18 -0.04 0.97 0.63 3h2sA1 VAL 66 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.66 3h2sA1 VAL 67 H -0.07 0.62 0.37 -0.55 8.24 8.62 3h2sA1 VAL 67 HA -0.15 0.29 1.14 -0.75 4.13 4.66 3h2sA1 VAL 67 HB -0.05 -0.08 0.11 -0.04 2.12 2.06 3h2sA1 VAL 67 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 3h2sA1 VAL 67 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 3h2sA1 ASP 68 H -0.26 0.83 0.27 -0.55 8.40 8.69 3h2sA1 ASP 68 HA -0.09 -0.00 0.92 -0.75 4.63 4.70 3h2sA1 ASP 68 HB2 -0.28 0.05 0.03 -0.04 2.71 2.47 3h2sA1 ASP 68 HB3 -0.21 0.04 0.29 -0.04 2.70 2.79 3h2sA1 ALA 69 H -0.04 0.57 0.12 -0.55 8.40 8.51 3h2sA1 ALA 69 HA 0.07 0.23 0.90 -0.75 4.34 4.79 3h2sA1 ALA 69 HB3 0.02 -0.01 0.02 -0.04 1.41 1.41 3h2sA1 LEU 70 H -0.00 0.06 -0.20 -0.55 8.37 7.68 3h2sA1 LEU 70 HA -0.05 -0.02 0.62 -0.75 4.35 4.15 3h2sA1 LEU 70 HB2 -0.10 0.06 -0.02 -0.04 1.64 1.54 3h2sA1 LEU 70 HB3 -0.24 0.04 -0.01 -0.04 1.64 1.39 3h2sA1 LEU 70 HG -0.23 -0.07 -0.21 -0.04 1.64 1.09 3h2sA1 LEU 70 HD13 -1.02 0.02 -0.01 -0.04 0.93 -0.11 3h2sA1 LEU 70 HD23 -0.34 -0.01 0.05 -0.04 0.89 0.55 3h2sA1 SER 71 H 0.03 0.14 0.20 -0.55 8.46 8.28 3h2sA1 SER 71 HA 0.09 0.22 0.63 -0.75 4.49 4.67 3h2sA1 SER 71 HB2 0.13 0.09 -0.22 -0.04 3.95 3.92 3h2sA1 SER 71 HB3 0.07 -0.05 -0.06 -0.04 3.93 3.85 3h2sA1 VAL 72 H 0.10 0.27 0.12 -0.55 8.24 8.18 3h2sA1 VAL 72 HA -0.02 0.22 0.87 -0.75 4.13 4.45 3h2sA1 VAL 72 HB 0.02 -0.06 -0.03 -0.04 2.12 2.01 3h2sA1 VAL 72 HG13 -0.06 0.02 -0.36 -0.04 0.97 0.54 3h2sA1 VAL 72 HG23 -0.43 0.01 -0.27 -0.04 0.95 0.22 3h2sA1 PRO 73 HA 0.06 0.03 0.43 -0.51 4.44 4.45 3h2sA1 PRO 73 HB2 0.07 0.08 -0.03 -0.04 2.28 2.35 3h2sA1 PRO 73 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3h2sA1 PRO 73 HG2 0.02 0.07 0.07 -0.04 2.03 2.14 3h2sA1 PRO 73 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3h2sA1 PRO 73 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 3h2sA1 PRO 73 HD3 0.01 0.18 0.20 -0.04 3.65 4.01 3h2sA1 TRP 74 H 0.19 0.10 0.20 -0.55 7.97 7.92 3h2sA1 TRP 74 HA 0.10 0.04 0.55 -0.75 4.62 4.56 3h2sA1 TRP 74 HB2 0.09 0.01 0.13 -0.04 3.23 3.41 3h2sA1 TRP 74 HB3 0.11 -0.01 -0.02 -0.04 3.23 3.27 3h2sA1 TRP 74 HD1 0.15 0.04 0.04 -0.04 7.22 7.41 3h2sA1 TRP 74 HE1 0.17 0.04 0.07 -0.04 10.20 10.44 3h2sA1 TRP 74 HE3 0.16 0.01 -0.01 -0.04 7.59 7.71 3h2sA1 TRP 74 HZ2 0.05 0.05 0.05 -0.04 7.44 7.55 3h2sA1 TRP 74 HZ3 0.15 0.03 0.02 -0.04 7.13 7.30 3h2sA1 TRP 74 HH2 -0.01 0.05 0.03 -0.04 7.19 7.22 3h2sA1 GLY 75 H 0.16 0.33 0.33 -0.55 8.43 8.71 3h2sA1 GLY 75 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 3h2sA1 GLY 75 HA3 0.12 0.10 0.33 -0.51 4.01 4.05 3h2sA1 SER 76 H 0.11 0.16 -0.28 -0.55 8.46 7.90 3h2sA1 SER 76 HA 0.04 0.22 0.63 -0.75 4.49 4.63 3h2sA1 SER 76 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 3h2sA1 SER 76 HB3 0.05 0.11 -0.02 -0.04 3.93 4.02 3h2sA1 GLY 77 H 0.05 -0.01 -0.01 -0.55 8.43 7.91 3h2sA1 GLY 77 HA2 0.06 0.01 0.31 -0.51 4.01 3.88 3h2sA1 GLY 77 HA3 0.05 0.25 0.49 -0.51 4.01 4.29 3h2sA1 ARG 78 H -0.06 0.08 -0.28 -0.55 8.46 7.63 3h2sA1 ARG 78 HA -0.68 0.25 0.71 -0.75 4.34 3.87 3h2sA1 ARG 78 HB2 -0.19 0.02 0.01 -0.04 1.90 1.70 3h2sA1 ARG 78 HB3 -0.51 -0.04 0.15 -0.04 1.80 1.36 3h2sA1 ARG 78 HG2 -0.10 0.03 -0.07 -0.04 1.67 1.49 3h2sA1 ARG 78 HG3 -0.05 0.16 -0.23 -0.04 1.67 1.51 3h2sA1 ARG 78 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 3h2sA1 ARG 78 HD3 -0.10 -0.04 0.01 -0.04 3.22 3.05 3h2sA1 GLY 79 H -0.07 0.12 -0.40 -0.55 8.43 7.54 3h2sA1 GLY 79 HA2 0.05 0.06 0.19 -0.51 4.01 3.80 3h2sA1 GLY 79 HA3 0.13 0.08 -0.00 -0.51 4.01 3.70 3h2sA1 TYR 80 H -0.53 0.14 -0.46 -0.55 8.29 6.90 3h2sA1 TYR 80 HA -1.56 0.07 0.30 -0.75 4.56 2.61 3h2sA1 TYR 80 HB2 -0.47 0.03 0.03 -0.04 3.06 2.61 3h2sA1 TYR 80 HB3 -0.75 0.05 0.05 -0.04 2.98 2.28 3h2sA1 TYR 80 HD2 -0.22 0.00 -0.18 -0.04 7.15 6.71 3h2sA1 TYR 80 HE2 -0.12 0.07 -0.01 -0.04 6.85 6.74 3h2sA1 LEU 81 H -0.78 0.57 -0.30 -0.55 8.37 7.31 3h2sA1 LEU 81 HA -0.50 0.00 0.50 -0.75 4.35 3.60 3h2sA1 LEU 81 HB2 -0.53 0.09 0.02 -0.04 1.64 1.18 3h2sA1 LEU 81 HB3 -1.31 -0.03 -0.04 -0.04 1.64 0.22 3h2sA1 LEU 81 HG -0.80 0.01 0.06 -0.04 1.64 0.87 3h2sA1 LEU 81 HD13 -0.21 -0.00 0.02 -0.04 0.93 0.70 3h2sA1 LEU 81 HD23 -0.38 -0.01 -0.01 -0.04 0.89 0.44 3h2sA1 HIS 82 H -0.15 0.35 -0.22 -0.55 8.41 7.84 3h2sA1 HIS 82 HA 0.18 0.06 0.38 -0.75 4.63 4.50 3h2sA1 HIS 82 HB2 0.09 0.09 0.01 -0.04 3.26 3.42 3h2sA1 HIS 82 HB3 0.13 0.05 -0.19 -0.04 3.20 3.15 3h2sA1 HIS 82 HD2 0.18 0.16 -0.00 -0.04 6.97 7.26 3h2sA1 HIS 82 HE1 0.18 -0.04 0.05 -0.04 7.75 7.89 3h2sA1 LEU 83 H 0.07 0.16 -0.27 -0.55 8.37 7.78 3h2sA1 LEU 83 HA 0.04 0.11 0.60 -0.75 4.35 4.35 3h2sA1 LEU 83 HB2 0.27 0.02 0.09 -0.04 1.64 1.99 3h2sA1 LEU 83 HB3 0.04 0.09 0.17 -0.04 1.64 1.90 3h2sA1 LEU 83 HG -0.12 -0.01 -0.20 -0.04 1.64 1.26 3h2sA1 LEU 83 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.67 3h2sA1 LEU 83 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 3h2sA1 ASP 84 H -0.11 0.54 0.08 -0.55 8.40 8.36 3h2sA1 ASP 84 HA -0.09 0.04 0.30 -0.75 4.63 4.13 3h2sA1 ASP 84 HB2 -0.23 -0.04 0.10 -0.04 2.71 2.50 3h2sA1 ASP 84 HB3 -0.10 -0.00 -0.04 -0.04 2.70 2.51 3h2sA1 PHE 85 H -0.12 0.69 -0.12 -0.55 8.34 8.24 3h2sA1 PHE 85 HA 0.09 -0.01 0.41 -0.75 4.62 4.36 3h2sA1 PHE 85 HB2 0.09 0.14 0.01 -0.04 3.15 3.35 3h2sA1 PHE 85 HB3 0.10 -0.06 -0.06 -0.04 3.06 2.99 3h2sA1 PHE 85 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 3h2sA1 PHE 85 HE2 -0.06 -0.03 -0.08 -0.04 7.38 7.17 3h2sA1 PHE 85 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.21 3h2sA1 ALA 86 H 0.21 0.35 -0.32 -0.55 8.40 8.10 3h2sA1 ALA 86 HA 0.46 0.02 0.54 -0.75 4.34 4.60 3h2sA1 ALA 86 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 3h2sA1 THR 87 H -0.17 0.61 0.00 -0.55 8.28 8.17 3h2sA1 THR 87 HA -0.30 0.08 0.45 -0.75 4.39 3.87 3h2sA1 THR 87 HB -0.32 -0.02 -0.01 -0.04 4.32 3.94 3h2sA1 THR 87 HG23 -1.17 0.06 -0.02 -0.04 1.22 0.04 3h2sA1 HIS 88 H 0.15 0.46 -0.31 -0.55 8.41 8.17 3h2sA1 HIS 88 HA 0.05 0.03 0.43 -0.75 4.63 4.38 3h2sA1 HIS 88 HB2 0.06 -0.00 0.09 -0.04 3.26 3.37 3h2sA1 HIS 88 HB3 0.13 0.05 0.07 -0.04 3.20 3.40 3h2sA1 HIS 88 HD2 0.08 0.05 -0.12 -0.04 6.97 6.94 3h2sA1 HIS 88 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.62 3h2sA1 LEU 89 H 0.20 0.52 -0.14 -0.55 8.37 8.41 3h2sA1 LEU 89 HA -0.00 0.02 0.38 -0.75 4.35 4.00 3h2sA1 LEU 89 HB2 0.18 -0.02 0.07 -0.04 1.64 1.83 3h2sA1 LEU 89 HB3 0.37 0.07 0.10 -0.04 1.64 2.14 3h2sA1 LEU 89 HG 0.19 0.06 -0.34 -0.04 1.64 1.50 3h2sA1 LEU 89 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.81 3h2sA1 LEU 89 HD23 -0.15 -0.02 -0.16 -0.04 0.89 0.52 3h2sA1 VAL 90 H 0.24 0.65 -0.14 -0.55 8.24 8.43 3h2sA1 VAL 90 HA 0.18 0.03 0.41 -0.75 4.13 4.00 3h2sA1 VAL 90 HB 0.33 0.07 0.11 -0.04 2.12 2.58 3h2sA1 VAL 90 HG13 0.05 -0.00 -0.12 -0.04 0.97 0.86 3h2sA1 VAL 90 HG23 0.11 0.02 -0.00 -0.04 0.95 1.04 3h2sA1 SER 91 H 0.05 0.41 -0.44 -0.55 8.46 7.94 3h2sA1 SER 91 HA 0.05 -0.01 0.22 -0.75 4.49 3.99 3h2sA1 SER 91 HB2 0.03 -0.12 0.10 -0.04 3.95 3.92 3h2sA1 SER 91 HB3 0.05 0.11 0.14 -0.04 3.93 4.18 3h2sA1 LEU 92 H -0.04 0.44 -0.57 -0.55 8.37 7.65 3h2sA1 LEU 92 HA -0.03 0.01 0.55 -0.75 4.35 4.13 3h2sA1 LEU 92 HB2 -0.03 0.16 -0.09 -0.04 1.64 1.63 3h2sA1 LEU 92 HB3 -0.03 -0.11 -0.06 -0.04 1.64 1.40 3h2sA1 LEU 92 HG -0.35 0.33 -0.05 -0.04 1.64 1.52 3h2sA1 LEU 92 HD13 -0.08 -0.00 -0.31 -0.04 0.93 0.50 3h2sA1 LEU 92 HD23 -0.11 -0.04 -0.22 -0.04 0.89 0.48 3h2sA1 LEU 93 H 0.05 0.49 -0.33 -0.55 8.37 8.03 3h2sA1 LEU 93 HA 0.04 0.18 0.83 -0.75 4.35 4.65 3h2sA1 LEU 93 HB2 0.11 0.02 0.05 -0.04 1.64 1.78 3h2sA1 LEU 93 HB3 0.08 -0.01 0.09 -0.04 1.64 1.76 3h2sA1 LEU 93 HG 0.08 0.31 -0.15 -0.04 1.64 1.84 3h2sA1 LEU 93 HD13 0.14 -0.02 -0.22 -0.04 0.93 0.80 3h2sA1 LEU 93 HD23 0.04 0.02 -0.27 -0.04 0.89 0.63 3h2sA1 ARG 94 H 0.03 0.15 -0.32 -0.55 8.46 7.77 3h2sA1 ARG 94 HA 0.04 0.02 0.37 -0.75 4.34 4.02 3h2sA1 ARG 94 HB2 0.02 0.00 0.05 -0.04 1.90 1.94 3h2sA1 ARG 94 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 3h2sA1 ARG 94 HG2 0.04 0.13 0.02 -0.04 1.67 1.81 3h2sA1 ARG 94 HG3 0.03 -0.05 0.03 -0.04 1.67 1.65 3h2sA1 ARG 94 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 3h2sA1 ARG 94 HD3 0.05 0.04 -0.10 -0.04 3.22 3.17 3h2sA1 ASN 95 H 0.03 0.14 0.20 -0.55 8.53 8.35 3h2sA1 ASN 95 HA 0.02 0.02 0.38 -0.75 4.76 4.42 3h2sA1 ASN 95 HB2 0.02 0.14 -0.06 -0.04 2.88 2.93 3h2sA1 ASN 95 HB3 0.01 -0.05 0.21 -0.04 2.79 2.92 3h2sA1 ASN 95 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 3h2sA1 ASN 95 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 3h2sA1 SER 96 H 0.03 0.40 -0.04 -0.55 8.46 8.31 3h2sA1 SER 96 HA 0.01 0.09 0.72 -0.75 4.49 4.56 3h2sA1 SER 96 HB2 0.02 0.08 -0.09 -0.04 3.95 3.92 3h2sA1 SER 96 HB3 0.03 0.15 -0.07 -0.04 3.93 3.99 3h2sA1 ASP 97 H 0.01 0.16 0.15 -0.55 8.40 8.17 3h2sA1 ASP 97 HA 0.01 0.11 0.51 -0.75 4.63 4.50 3h2sA1 ASP 97 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 3h2sA1 ASP 97 HB3 -0.00 0.03 0.11 -0.04 2.70 2.80 3h2sA1 THR 98 H 0.02 -0.06 -0.29 -0.55 8.28 7.41 3h2sA1 THR 98 HA 0.01 0.23 0.38 -0.75 4.39 4.25 3h2sA1 THR 98 HB 0.03 -0.06 -0.06 -0.04 4.32 4.19 3h2sA1 THR 98 HG23 0.01 0.01 -0.48 -0.04 1.22 0.71 3h2sA1 LEU 99 H 0.00 0.43 0.42 -0.55 8.37 8.67 3h2sA1 LEU 99 HA 0.03 0.26 0.73 -0.75 4.35 4.61 3h2sA1 LEU 99 HB2 -0.01 -0.08 0.22 -0.04 1.64 1.73 3h2sA1 LEU 99 HB3 0.00 -0.06 0.00 -0.04 1.64 1.54 3h2sA1 LEU 99 HG -0.01 0.07 0.17 -0.04 1.64 1.83 3h2sA1 LEU 99 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.91 3h2sA1 LEU 99 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3h2sA1 ALA 100 H 0.11 0.72 0.34 -0.55 8.40 9.03 3h2sA1 ALA 100 HA -0.06 0.28 1.08 -0.75 4.34 4.88 3h2sA1 ALA 100 HB3 0.10 -0.02 -0.07 -0.04 1.41 1.37 3h2sA1 VAL 101 H -0.11 0.55 0.32 -0.55 8.24 8.44 3h2sA1 VAL 101 HA 0.13 0.28 1.10 -0.75 4.13 4.89 3h2sA1 VAL 101 HB -0.04 -0.08 0.12 -0.04 2.12 2.08 3h2sA1 VAL 101 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.69 3h2sA1 VAL 101 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 3h2sA1 PHE 102 H 0.37 0.87 0.44 -0.55 8.34 9.47 3h2sA1 PHE 102 HA 0.09 0.07 1.00 -0.75 4.62 5.02 3h2sA1 PHE 102 HB2 0.13 0.01 0.15 -0.04 3.15 3.39 3h2sA1 PHE 102 HB3 0.10 0.02 -0.00 -0.04 3.06 3.14 3h2sA1 PHE 102 HD2 0.17 0.05 -0.02 -0.04 7.28 7.44 3h2sA1 PHE 102 HE2 0.16 -0.00 -0.04 -0.04 7.38 7.45 3h2sA1 PHE 102 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 3h2sA1 ILE 103 H 0.13 0.43 0.29 -0.55 8.25 8.55 3h2sA1 ILE 103 HA 0.08 0.25 0.99 -0.75 4.18 4.75 3h2sA1 ILE 103 HB 0.13 -0.01 0.24 -0.04 1.89 2.21 3h2sA1 ILE 103 HG12 0.04 0.02 -0.03 -0.04 1.49 1.49 3h2sA1 ILE 103 HG13 0.06 0.05 -0.00 -0.04 1.21 1.28 3h2sA1 ILE 103 HG23 0.06 0.03 -0.03 -0.04 0.93 0.94 3h2sA1 ILE 103 HD13 0.14 -0.03 -0.01 -0.04 0.88 0.94 3h2sA1 LEU 104 H 0.04 0.64 0.21 -0.55 8.37 8.72 3h2sA1 LEU 104 HA 0.08 0.12 0.62 -0.75 4.35 4.41 3h2sA1 LEU 104 HB2 -0.01 0.05 -0.10 -0.04 1.64 1.55 3h2sA1 LEU 104 HB3 -0.00 -0.14 0.13 -0.04 1.64 1.58 3h2sA1 LEU 104 HG 0.15 0.04 -0.26 -0.04 1.64 1.53 3h2sA1 LEU 104 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 3h2sA1 LEU 104 HD23 0.10 0.03 -0.17 -0.04 0.89 0.82 3h2sA1 GLY 105 H -0.02 0.14 0.10 -0.55 8.43 8.10 3h2sA1 GLY 105 HA2 0.00 0.25 0.93 -0.51 4.01 4.68 3h2sA1 GLY 105 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.73 3h2sA1 SER 106 H -0.01 0.15 0.13 -0.55 8.46 8.18 3h2sA1 SER 106 HA -0.06 0.24 0.43 -0.75 4.49 4.35 3h2sA1 SER 106 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 3h2sA1 SER 106 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 3h2sA1 ALA 107 H -0.01 -0.00 -0.14 -0.55 8.40 7.70 3h2sA1 ALA 107 HA -0.02 0.16 0.31 -0.75 4.34 4.03 3h2sA1 ALA 107 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 3h2sA1 SER 108 H -0.07 0.10 -0.52 -0.55 8.46 7.43 3h2sA1 SER 108 HA -0.01 0.12 0.73 -0.75 4.49 4.58 3h2sA1 SER 108 HB2 -0.07 0.04 0.11 -0.04 3.95 3.99 3h2sA1 SER 108 HB3 0.12 -0.10 0.02 -0.04 3.93 3.93 3h2sA1 LEU 109 H -0.09 0.34 -0.30 -0.55 8.37 7.77 3h2sA1 LEU 109 HA -0.09 0.20 0.76 -0.75 4.35 4.46 3h2sA1 LEU 109 HB2 -0.07 0.11 0.06 -0.04 1.64 1.70 3h2sA1 LEU 109 HB3 -0.06 -0.07 -0.15 -0.04 1.64 1.31 3h2sA1 LEU 109 HG -0.10 -0.02 -0.08 -0.04 1.64 1.40 3h2sA1 LEU 109 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.66 3h2sA1 LEU 109 HD23 -0.08 -0.01 -0.31 -0.04 0.89 0.44 3h2sA1 ALA 110 H -0.06 0.72 0.20 -0.55 8.40 8.71 3h2sA1 ALA 110 HA -0.15 0.30 0.57 -0.75 4.34 4.30 3h2sA1 ALA 110 HB3 -0.08 -0.05 -0.13 -0.04 1.41 1.11 3h2sA1 PRO 112 HA -0.02 -0.07 0.18 -0.51 4.44 4.02 3h2sA1 PRO 112 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.28 3h2sA1 PRO 112 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 3h2sA1 PRO 112 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 3h2sA1 PRO 112 HG3 -0.02 0.14 0.06 -0.04 2.03 2.17 3h2sA1 PRO 112 HD2 -0.01 -0.03 -0.02 -0.04 3.68 3.57 3h2sA1 PRO 112 HD3 -0.02 0.01 -0.43 -0.04 3.65 3.17 3h2sA1 GLY 113 H -0.01 0.15 0.06 -0.55 8.43 8.09 3h2sA1 GLY 113 HA2 0.00 -0.00 0.32 -0.51 4.01 3.82 3h2sA1 GLY 113 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 3h2sA1 ALA 114 H -0.03 0.06 -0.37 -0.55 8.40 7.51 3h2sA1 ALA 114 HA 0.02 0.22 0.95 -0.75 4.34 4.77 3h2sA1 ALA 114 HB3 -0.16 -0.01 0.08 -0.04 1.41 1.27 3h2sA1 ASP 115 H 0.14 0.15 0.14 -0.55 8.40 8.29 3h2sA1 ASP 115 HA 0.04 0.20 0.82 -0.75 4.63 4.94 3h2sA1 ASP 115 HB2 0.07 0.02 0.14 -0.04 2.71 2.90 3h2sA1 ASP 115 HB3 0.06 0.01 -0.12 -0.04 2.70 2.60 3h2sA1 HIS 116 H -0.20 0.18 -0.00 -0.55 8.41 7.84 3h2sA1 HIS 116 HA 0.04 0.20 0.69 -0.75 4.63 4.80 3h2sA1 HIS 116 HB2 0.02 0.08 0.07 -0.04 3.26 3.39 3h2sA1 HIS 116 HB3 0.02 0.04 -0.24 -0.04 3.20 2.98 3h2sA1 HIS 116 HD2 -0.04 0.16 -0.12 -0.04 6.97 6.92 3h2sA1 HIS 116 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 3h2sA1 PRO 117 HA -0.09 0.20 -0.27 -0.51 4.44 3.77 3h2sA1 PRO 117 HB2 -0.16 -0.10 -0.04 -0.04 2.28 1.94 3h2sA1 PRO 117 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 3h2sA1 PRO 117 HG2 0.34 -0.00 0.04 -0.04 2.03 2.37 3h2sA1 PRO 117 HG3 0.23 0.17 0.05 -0.04 2.03 2.44 3h2sA1 PRO 117 HD2 0.17 0.06 0.14 -0.04 3.68 4.01 3h2sA1 PRO 117 HD3 0.15 0.15 0.17 -0.04 3.65 4.08 3h2sA1 ILE 119 HA -2.21 -0.11 0.33 -0.75 4.18 1.43 3h2sA1 ILE 119 HB -0.56 0.05 0.05 -0.04 1.89 1.38 3h2sA1 ILE 119 HG12 -0.34 0.03 -0.11 -0.04 1.49 1.02 3h2sA1 ILE 119 HG13 -0.35 -0.07 0.03 -0.04 1.21 0.77 3h2sA1 ILE 119 HG23 -0.88 0.00 -0.26 -0.04 0.93 -0.25 3h2sA1 ILE 119 HD13 -0.37 -0.02 -0.16 -0.04 0.88 0.29 3h2sA1 LEU 120 H -0.30 0.55 0.25 -0.55 8.37 8.32 3h2sA1 LEU 120 HA -0.14 0.02 0.42 -0.75 4.35 3.89 3h2sA1 LEU 120 HB2 0.12 0.12 0.11 -0.04 1.64 1.95 3h2sA1 LEU 120 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.61 3h2sA1 LEU 120 HG -0.19 0.08 -0.03 -0.04 1.64 1.46 3h2sA1 LEU 120 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 3h2sA1 LEU 120 HD23 -0.11 -0.02 -0.05 -0.04 0.89 0.67 3h2sA1 ASP 121 H -0.09 0.15 -0.29 -0.55 8.40 7.62 3h2sA1 ASP 121 HA 0.07 0.18 0.70 -0.75 4.63 4.83 3h2sA1 ASP 121 HB2 0.10 0.02 -0.08 -0.04 2.71 2.71 3h2sA1 ASP 121 HB3 0.12 -0.04 0.05 -0.04 2.70 2.78 3h2sA1 PHE 122 H 0.05 0.27 -0.35 -0.55 8.34 7.76 3h2sA1 PHE 122 HA 0.06 0.01 0.46 -0.75 4.62 4.39 3h2sA1 PHE 122 HB2 0.10 0.17 0.09 -0.04 3.15 3.48 3h2sA1 PHE 122 HB3 0.09 -0.04 0.02 -0.04 3.06 3.09 3h2sA1 PHE 122 HD2 0.28 -0.04 -0.06 -0.04 7.28 7.42 3h2sA1 PHE 122 HE2 0.20 -0.04 -0.00 -0.04 7.38 7.49 3h2sA1 PHE 122 HZ -0.04 -0.04 0.03 -0.04 7.32 7.23 3h2sA1 PRO 123 HA 0.03 0.15 0.54 -0.51 4.44 4.64 3h2sA1 PRO 123 HB2 -0.03 -0.18 -0.03 -0.04 2.28 1.99 3h2sA1 PRO 123 HB3 -0.01 0.04 0.13 -0.04 2.02 2.15 3h2sA1 PRO 123 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 3h2sA1 PRO 123 HG3 0.03 0.12 0.11 -0.04 2.03 2.24 3h2sA1 PRO 123 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 3h2sA1 PRO 123 HD3 0.10 0.25 0.24 -0.04 3.65 4.20 3h2sA1 GLU 124 H -0.03 0.18 0.17 -0.55 8.60 8.38 3h2sA1 GLU 124 HA -0.10 0.16 0.34 -0.75 4.29 3.94 3h2sA1 GLU 124 HB2 -0.04 0.06 0.16 -0.04 2.09 2.23 3h2sA1 GLU 124 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.95 3h2sA1 GLU 124 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 3h2sA1 GLU 124 HG3 -0.05 0.05 0.06 -0.04 2.34 2.36 3h2sA1 SER 125 H -0.07 0.08 -0.23 -0.55 8.46 7.69 3h2sA1 SER 125 HA -0.12 0.09 0.30 -0.75 4.49 4.00 3h2sA1 SER 125 HB2 -0.08 0.03 0.05 -0.04 3.95 3.91 3h2sA1 SER 125 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 3h2sA1 ALA 126 H -0.19 0.52 -0.58 -0.55 8.40 7.61 3h2sA1 ALA 126 HA -0.30 0.00 0.32 -0.75 4.34 3.61 3h2sA1 ALA 126 HB3 -0.20 0.03 0.05 -0.04 1.41 1.26 3h2sA1 ALA 127 H -0.51 0.48 -0.27 -0.55 8.40 7.56 3h2sA1 ALA 127 HA -1.09 -0.02 0.27 -0.75 4.34 2.74 3h2sA1 ALA 127 HB3 -0.40 0.02 0.08 -0.04 1.41 1.08 3h2sA1 SER 128 H -0.31 0.42 -0.57 -0.55 8.46 7.45 3h2sA1 SER 128 HA -0.16 0.09 0.62 -0.75 4.49 4.29 3h2sA1 SER 128 HB2 -0.15 0.13 0.05 -0.04 3.95 3.94 3h2sA1 SER 128 HB3 -0.11 -0.06 0.11 -0.04 3.93 3.84 3h2sA1 GLN 129 H -0.50 0.55 -0.14 -0.55 8.47 7.84 3h2sA1 GLN 129 HA -0.27 0.18 0.77 -0.75 4.36 4.28 3h2sA1 GLN 129 HB2 -1.74 -0.07 0.14 -0.04 2.15 0.44 3h2sA1 GLN 129 HB3 -0.63 -0.05 0.14 -0.04 2.02 1.44 3h2sA1 GLN 129 HG2 -0.40 0.09 0.14 -0.04 2.40 2.19 3h2sA1 GLN 129 HG3 -0.20 -0.03 0.08 -0.04 2.39 2.19 3h2sA1 GLN 129 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 3h2sA1 GLN 129 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 3h2sA1 PRO 130 HA -0.11 0.09 0.37 -0.51 4.44 4.28 3h2sA1 PRO 130 HB2 0.18 0.01 0.02 -0.04 2.28 2.45 3h2sA1 PRO 130 HB3 0.12 0.03 0.11 -0.04 2.02 2.24 3h2sA1 PRO 130 HG2 0.14 0.07 0.11 -0.04 2.03 2.30 3h2sA1 PRO 130 HG3 0.02 0.12 0.13 -0.04 2.03 2.27 3h2sA1 PRO 130 HD2 -0.07 0.08 0.23 -0.04 3.68 3.87 3h2sA1 PRO 130 HD3 -0.10 0.25 0.34 -0.04 3.65 4.09 3h2sA1 TRP 131 H -0.91 0.17 -0.33 -0.55 7.97 6.35 3h2sA1 TRP 131 HA -1.45 0.08 0.69 -0.75 4.62 3.20 3h2sA1 TRP 131 HB2 -0.93 0.02 0.10 -0.04 3.23 2.37 3h2sA1 TRP 131 HB3 -3.12 0.03 0.08 -0.04 3.23 0.18 3h2sA1 TRP 131 HD1 -0.56 -0.00 0.04 -0.04 7.22 6.66 3h2sA1 TRP 131 HE1 -0.17 0.04 0.03 -0.04 10.20 10.05 3h2sA1 TRP 131 HE3 -0.14 -0.12 -0.40 -0.04 7.59 6.89 3h2sA1 TRP 131 HZ2 -0.26 0.01 0.02 -0.04 7.44 7.18 3h2sA1 TRP 131 HZ3 0.33 0.02 -0.03 -0.04 7.13 7.41 3h2sA1 TRP 131 HH2 -0.56 0.04 0.01 -0.04 7.19 6.64 3h2sA1 TYR 132 H -0.71 0.50 -0.19 -0.55 8.29 7.34 3h2sA1 TYR 132 HA -0.21 0.05 0.31 -0.75 4.56 3.97 3h2sA1 TYR 132 HB2 -1.12 0.19 0.10 -0.04 3.06 2.19 3h2sA1 TYR 132 HB3 -0.45 0.11 0.09 -0.04 2.98 2.70 3h2sA1 TYR 132 HD2 -0.19 0.01 -0.12 -0.04 7.15 6.80 3h2sA1 TYR 132 HE2 0.07 0.06 -0.05 -0.04 6.85 6.89 3h2sA1 ASP 133 H -0.06 0.22 -0.09 -0.55 8.40 7.93 3h2sA1 ASP 133 HA 0.03 0.12 0.45 -0.75 4.63 4.47 3h2sA1 ASP 133 HB2 0.07 0.15 0.12 -0.04 2.71 3.01 3h2sA1 ASP 133 HB3 0.05 -0.05 0.11 -0.04 2.70 2.77 3h2sA1 GLY 134 H 0.07 0.15 -0.23 -0.55 8.43 7.87 3h2sA1 GLY 134 HA2 0.28 0.01 0.49 -0.51 4.01 4.28 3h2sA1 GLY 134 HA3 0.24 0.10 0.29 -0.51 4.01 4.13 3h2sA1 ALA 135 H 0.04 0.45 -0.08 -0.55 8.40 8.26 3h2sA1 ALA 135 HA 0.00 -0.02 0.44 -0.75 4.34 4.01 3h2sA1 ALA 135 HB3 0.18 0.02 0.12 -0.04 1.41 1.69 3h2sA1 LEU 136 H -0.40 0.73 -0.05 -0.55 8.37 8.10 3h2sA1 LEU 136 HA -0.43 0.06 0.43 -0.75 4.35 3.66 3h2sA1 LEU 136 HB2 -0.85 0.02 0.08 -0.04 1.64 0.85 3h2sA1 LEU 136 HB3 -0.41 0.08 0.16 -0.04 1.64 1.43 3h2sA1 LEU 136 HG -0.88 -0.03 -0.25 -0.04 1.64 0.44 3h2sA1 LEU 136 HD13 -0.47 0.00 -0.01 -0.04 0.93 0.42 3h2sA1 LEU 136 HD23 -0.13 -0.01 -0.04 -0.04 0.89 0.67 3h2sA1 TYR 137 H 0.04 0.47 -0.13 -0.55 8.29 8.12 3h2sA1 TYR 137 HA 0.09 0.05 0.36 -0.75 4.56 4.31 3h2sA1 TYR 137 HB2 0.10 0.09 0.06 -0.04 3.06 3.27 3h2sA1 TYR 137 HB3 0.14 -0.10 0.02 -0.04 2.98 3.00 3h2sA1 TYR 137 HD2 0.15 0.07 -0.04 -0.04 7.15 7.29 3h2sA1 TYR 137 HE2 0.13 0.03 -0.03 -0.04 6.85 6.94 3h2sA1 GLN 138 H -0.02 0.52 -0.21 -0.55 8.47 8.21 3h2sA1 GLN 138 HA 0.05 0.07 0.59 -0.75 4.36 4.31 3h2sA1 GLN 138 HB2 -0.09 0.06 0.12 -0.04 2.15 2.19 3h2sA1 GLN 138 HB3 -0.04 -0.11 0.00 -0.04 2.02 1.83 3h2sA1 GLN 138 HG2 -0.36 -0.04 -0.02 -0.04 2.40 1.95 3h2sA1 GLN 138 HG3 -0.80 0.07 0.01 -0.04 2.39 1.63 3h2sA1 GLN 138 HE21 0.12 0.33 0.03 -0.04 6.97 7.41 3h2sA1 GLN 138 HE22 0.10 -0.03 0.04 -0.04 7.69 7.75 3h2sA1 TYR 139 H 0.03 0.56 -0.13 -0.55 8.29 8.19 3h2sA1 TYR 139 HA 0.03 0.03 0.60 -0.75 4.56 4.46 3h2sA1 TYR 139 HB2 -0.15 -0.02 0.04 -0.04 3.06 2.89 3h2sA1 TYR 139 HB3 -0.33 0.19 0.22 -0.04 2.98 3.02 3h2sA1 TYR 139 HD2 -0.20 -0.02 -0.03 -0.04 7.15 6.86 3h2sA1 TYR 139 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 3h2sA1 TYR 140 H -0.10 0.56 -0.06 -0.55 8.29 8.14 3h2sA1 TYR 140 HA -0.24 0.04 0.44 -0.75 4.56 4.05 3h2sA1 TYR 140 HB2 0.05 0.06 0.12 -0.04 3.06 3.25 3h2sA1 TYR 140 HB3 -0.01 -0.02 -0.02 -0.04 2.98 2.88 3h2sA1 TYR 140 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.73 3h2sA1 TYR 140 HE2 -0.13 -0.02 -0.07 -0.04 6.85 6.59 3h2sA1 GLU 141 H 0.14 0.52 -0.19 -0.55 8.60 8.52 3h2sA1 GLU 141 HA 0.07 0.00 0.46 -0.75 4.29 4.06 3h2sA1 GLU 141 HB2 0.13 -0.03 -0.04 -0.04 2.09 2.11 3h2sA1 GLU 141 HB3 0.09 0.05 0.18 -0.04 1.99 2.27 3h2sA1 GLU 141 HG2 -0.03 0.02 -0.24 -0.04 2.34 2.05 3h2sA1 GLU 141 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 3h2sA1 TYR 142 H 0.10 0.48 -0.27 -0.55 8.29 8.06 3h2sA1 TYR 142 HA -0.18 0.01 0.34 -0.75 4.56 3.98 3h2sA1 TYR 142 HB2 -0.04 -0.08 0.11 -0.04 3.06 3.01 3h2sA1 TYR 142 HB3 -0.11 0.18 0.23 -0.04 2.98 3.24 3h2sA1 TYR 142 HD2 -0.05 -0.01 -0.00 -0.04 7.15 7.04 3h2sA1 TYR 142 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 3h2sA1 GLN 143 H -0.19 0.38 -0.18 -0.55 8.47 7.93 3h2sA1 GLN 143 HA -0.51 0.05 0.45 -0.75 4.36 3.60 3h2sA1 GLN 143 HB2 -0.18 0.03 0.13 -0.04 2.15 2.09 3h2sA1 GLN 143 HB3 -0.20 -0.04 -0.01 -0.04 2.02 1.73 3h2sA1 GLN 143 HG2 -0.36 -0.01 -0.00 -0.04 2.40 1.99 3h2sA1 GLN 143 HG3 -0.71 0.17 0.01 -0.04 2.39 1.82 3h2sA1 GLN 143 HE21 0.09 -0.05 -0.05 -0.04 6.97 6.92 3h2sA1 GLN 143 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 3h2sA1 PHE 144 H -0.02 0.67 -0.12 -0.55 8.34 8.31 3h2sA1 PHE 144 HA -0.19 -0.01 0.44 -0.75 4.62 4.09 3h2sA1 PHE 144 HB2 -0.13 -0.10 0.06 -0.04 3.15 2.94 3h2sA1 PHE 144 HB3 -0.19 0.09 0.16 -0.04 3.06 3.08 3h2sA1 PHE 144 HD2 -0.22 0.00 -0.10 -0.04 7.28 6.93 3h2sA1 PHE 144 HE2 -0.13 0.00 -0.13 -0.04 7.38 7.09 3h2sA1 PHE 144 HZ -0.07 0.01 -0.01 -0.04 7.32 7.22 3h2sA1 LEU 145 H -0.40 0.47 -0.20 -0.55 8.37 7.70 3h2sA1 LEU 145 HA -1.15 -0.02 0.36 -0.75 4.35 2.78 3h2sA1 LEU 145 HB2 -1.01 0.11 0.08 -0.04 1.64 0.78 3h2sA1 LEU 145 HB3 -2.65 -0.03 -0.04 -0.04 1.64 -1.12 3h2sA1 LEU 145 HG -0.54 0.21 0.02 -0.04 1.64 1.29 3h2sA1 LEU 145 HD13 -0.47 -0.04 -0.10 -0.04 0.93 0.28 3h2sA1 LEU 145 HD23 -1.21 -0.03 -0.05 -0.04 0.89 -0.43 3h2sA1 GLN 146 H -0.55 0.22 -0.48 -0.55 8.47 7.11 3h2sA1 GLN 146 HA 0.15 0.07 -0.01 -0.75 4.36 3.81 3h2sA1 GLN 146 HB2 -0.26 0.13 0.13 -0.04 2.15 2.11 3h2sA1 GLN 146 HB3 -0.07 -0.09 0.09 -0.04 2.02 1.91 3h2sA1 GLN 146 HG2 0.11 -0.00 -0.06 -0.04 2.40 2.40 3h2sA1 GLN 146 HG3 -0.41 0.12 0.01 -0.04 2.39 2.07 3h2sA1 GLN 146 HE21 -0.09 -0.08 0.00 -0.04 6.97 6.76 3h2sA1 GLN 146 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 3h2sA1 ASN 148 HA -0.04 -0.20 0.37 -0.75 4.76 4.13 3h2sA1 ASN 148 HB2 -0.16 0.17 0.26 -0.04 2.88 3.11 3h2sA1 ASN 148 HB3 0.01 -0.14 0.08 -0.04 2.79 2.70 3h2sA1 ASN 148 HD21 -1.50 -0.09 0.01 -0.04 7.03 5.41 3h2sA1 ASN 148 HD22 -1.02 0.12 0.15 -0.04 7.74 6.95 3h2sA1 ALA 149 H 0.03 0.07 0.22 -0.55 8.40 8.17 3h2sA1 ALA 149 HA 0.09 0.19 0.39 -0.75 4.34 4.26 3h2sA1 ALA 149 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 3h2sA1 ASN 150 H 0.06 0.03 -0.32 -0.55 8.53 7.75 3h2sA1 ASN 150 HA 0.01 0.24 0.85 -0.75 4.76 5.11 3h2sA1 ASN 150 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 3h2sA1 ASN 150 HB3 0.02 -0.01 0.18 -0.04 2.79 2.93 3h2sA1 ASN 150 HD21 0.00 -0.04 -0.11 -0.04 7.03 6.84 3h2sA1 ASN 150 HD22 -0.00 0.12 -0.05 -0.04 7.74 7.77 3h2sA1 VAL 151 H 0.12 0.39 -0.16 -0.55 8.24 8.04 3h2sA1 VAL 151 HA 0.08 0.23 0.89 -0.75 4.13 4.58 3h2sA1 VAL 151 HB 0.31 0.07 0.05 -0.04 2.12 2.51 3h2sA1 VAL 151 HG13 0.26 -0.01 -0.15 -0.04 0.97 1.03 3h2sA1 VAL 151 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 3h2sA1 ASN 152 H 0.07 0.31 0.05 -0.55 8.53 8.42 3h2sA1 ASN 152 HA -0.10 0.13 0.69 -0.75 4.76 4.73 3h2sA1 ASN 152 HB2 0.02 0.28 0.01 -0.04 2.88 3.15 3h2sA1 ASN 152 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.78 3h2sA1 ASN 152 HD21 -0.01 -0.12 0.01 -0.04 7.03 6.87 3h2sA1 ASN 152 HD22 0.00 0.37 -0.03 -0.04 7.74 8.04 3h2sA1 TRP 153 H -0.14 0.43 -0.12 -0.55 7.97 7.60 3h2sA1 TRP 153 HA 0.18 0.25 0.93 -0.75 4.62 5.23 3h2sA1 TRP 153 HB2 0.29 -0.03 0.09 -0.04 3.23 3.54 3h2sA1 TRP 153 HB3 0.20 -0.04 0.01 -0.04 3.23 3.36 3h2sA1 TRP 153 HD1 -0.03 -0.11 0.05 -0.04 7.22 7.10 3h2sA1 TRP 153 HE1 -0.10 0.40 0.06 -0.04 10.20 10.52 3h2sA1 TRP 153 HE3 0.11 -0.04 -0.45 -0.04 7.59 7.18 3h2sA1 TRP 153 HZ2 -0.09 0.07 -0.30 -0.04 7.44 7.09 3h2sA1 TRP 153 HZ3 0.08 -0.01 -0.29 -0.04 7.13 6.87 3h2sA1 TRP 153 HH2 -0.02 -0.02 -0.36 -0.04 7.19 6.75 3h2sA1 ILE 154 H 0.52 0.67 0.45 -0.55 8.25 9.34 3h2sA1 ILE 154 HA 0.10 0.22 0.70 -0.75 4.18 4.45 3h2sA1 ILE 154 HB 0.13 -0.08 0.04 -0.04 1.89 1.94 3h2sA1 ILE 154 HG12 -0.05 -0.01 -0.44 -0.04 1.49 0.95 3h2sA1 ILE 154 HG13 0.00 0.05 -0.68 -0.04 1.21 0.54 3h2sA1 ILE 154 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 3h2sA1 ILE 154 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.63 3h2sA1 GLY 155 H 0.42 0.71 0.34 -0.55 8.43 9.36 3h2sA1 GLY 155 HA2 0.34 0.21 1.09 -0.51 4.01 5.13 3h2sA1 GLY 155 HA3 0.36 -0.02 0.41 -0.51 4.01 4.26 3h2sA1 ILE 156 H 0.14 0.71 0.35 -0.55 8.25 8.90 3h2sA1 ILE 156 HA 0.03 0.31 0.85 -0.75 4.18 4.61 3h2sA1 ILE 156 HB 0.00 -0.05 0.03 -0.04 1.89 1.83 3h2sA1 ILE 156 HG12 0.01 0.06 -0.15 -0.04 1.49 1.38 3h2sA1 ILE 156 HG13 0.06 -0.03 -0.54 -0.04 1.21 0.67 3h2sA1 ILE 156 HG23 -0.09 -0.02 -0.30 -0.04 0.93 0.48 3h2sA1 ILE 156 HD13 -0.03 -0.02 -0.25 -0.04 0.88 0.53 3h2sA1 SER 157 H -0.04 0.75 0.28 -0.55 8.46 8.91 3h2sA1 SER 157 HA -0.07 0.06 0.67 -0.75 4.49 4.40 3h2sA1 SER 157 HB2 -0.08 0.01 0.01 -0.04 3.95 3.85 3h2sA1 SER 157 HB3 -0.09 0.11 -0.22 -0.04 3.93 3.68 3h2sA1 PRO 158 HA -0.27 0.06 0.56 -0.51 4.44 4.28 3h2sA1 PRO 158 HB2 -0.24 0.24 -0.16 -0.04 2.28 2.09 3h2sA1 PRO 158 HB3 -0.84 -0.01 0.01 -0.04 2.02 1.14 3h2sA1 PRO 158 HG2 -0.16 -0.04 0.03 -0.04 2.03 1.82 3h2sA1 PRO 158 HG3 -0.48 0.03 0.01 -0.04 2.03 1.55 3h2sA1 PRO 158 HD2 -0.10 -0.09 -0.16 -0.04 3.68 3.29 3h2sA1 PRO 158 HD3 -0.11 0.27 0.14 -0.04 3.65 3.91 3h2sA1 SER 159 H -0.12 0.17 0.09 -0.55 8.46 8.06 3h2sA1 SER 159 HA -0.06 0.09 0.57 -0.75 4.49 4.33 3h2sA1 SER 159 HB2 -0.02 -0.06 -0.31 -0.04 3.95 3.52 3h2sA1 SER 159 HB3 -0.04 -0.15 -0.16 -0.04 3.93 3.54 3h2sA1 GLU 160 H -0.02 0.11 0.07 -0.55 8.60 8.22 3h2sA1 GLU 160 HA -0.01 0.00 0.14 -0.75 4.29 3.66 3h2sA1 GLU 160 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 3h2sA1 GLU 160 HB3 -0.00 0.01 0.23 -0.04 1.99 2.18 3h2sA1 GLU 160 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 3h2sA1 GLU 160 HG3 -0.01 -0.04 -0.11 -0.04 2.34 2.15 3h2sA1 ALA 161 H 0.06 0.31 -0.09 -0.55 8.40 8.13 3h2sA1 ALA 161 HA 0.09 0.13 1.01 -0.75 4.34 4.82 3h2sA1 ALA 161 HB3 0.11 -0.02 0.10 -0.04 1.41 1.56 3h2sA1 PHE 162 H 0.18 0.10 0.08 -0.55 8.34 8.15 3h2sA1 PHE 162 HA 0.03 0.44 0.95 -0.75 4.62 5.29 3h2sA1 PHE 162 HB2 0.03 0.07 -0.11 -0.04 3.15 3.09 3h2sA1 PHE 162 HB3 0.01 -0.09 0.17 -0.04 3.06 3.11 3h2sA1 PHE 162 HD2 0.03 0.20 -0.04 -0.04 7.28 7.43 3h2sA1 PHE 162 HE2 0.02 0.06 -0.25 -0.04 7.38 7.16 3h2sA1 PHE 162 HZ 0.01 0.03 -0.04 -0.04 7.32 7.27 3h2sA1 PRO 163 HA -0.05 0.01 0.43 -0.51 4.44 4.33 3h2sA1 PRO 163 HB2 -0.02 0.19 -0.05 -0.04 2.28 2.36 3h2sA1 PRO 163 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 3h2sA1 PRO 163 HG2 0.07 -0.02 -0.17 -0.04 2.03 1.86 3h2sA1 PRO 163 HG3 0.00 0.01 -0.09 -0.04 2.03 1.90 3h2sA1 PRO 163 HD2 0.21 0.36 -0.11 -0.04 3.68 4.10 3h2sA1 PRO 163 HD3 0.11 -0.04 -0.33 -0.04 3.65 3.35 3h2sA1 SER 164 H -0.08 0.09 0.20 -0.55 8.46 8.12 3h2sA1 SER 164 HA -0.11 0.01 0.69 -0.75 4.49 4.32 3h2sA1 SER 164 HB2 -0.10 0.01 0.16 -0.04 3.95 3.98 3h2sA1 SER 164 HB3 -0.07 -0.02 0.20 -0.04 3.93 4.00 3h2sA1 GLY 165 H -0.02 0.17 0.27 -0.55 8.43 8.29 3h2sA1 GLY 165 HA2 -0.01 0.09 0.18 -0.51 4.01 3.76 3h2sA1 GLY 165 HA3 0.01 0.12 0.58 -0.51 4.01 4.21 3h2sA1 PRO 166 HA 0.02 0.08 0.55 -0.51 4.44 4.57 3h2sA1 PRO 166 HB2 0.02 0.18 0.02 -0.04 2.28 2.46 3h2sA1 PRO 166 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3h2sA1 PRO 166 HG2 0.01 0.04 -0.01 -0.04 2.03 2.04 3h2sA1 PRO 166 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3h2sA1 PRO 166 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 3h2sA1 PRO 166 HD3 -0.00 0.13 0.13 -0.04 3.65 3.86 3h2sA1 ALA 167 H 0.03 0.16 0.12 -0.55 8.40 8.17 3h2sA1 ALA 167 HA 0.07 -0.07 0.28 -0.75 4.34 3.85 3h2sA1 ALA 167 HB3 0.06 0.06 -0.14 -0.04 1.41 1.35 3h2sA1 THR 168 H 0.07 0.02 -0.02 -0.55 8.28 7.80 3h2sA1 THR 168 HA 0.03 0.22 0.76 -0.75 4.39 4.64 3h2sA1 THR 168 HB 0.03 0.04 0.06 -0.04 4.32 4.41 3h2sA1 THR 168 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 3h2sA1 SER 169 H 0.05 0.27 0.27 -0.55 8.46 8.50 3h2sA1 SER 169 HA -0.00 0.16 0.44 -0.75 4.49 4.34 3h2sA1 SER 169 HB2 -0.02 -0.07 -0.05 -0.04 3.95 3.77 3h2sA1 SER 169 HB3 -0.10 0.08 0.07 -0.04 3.93 3.93 3h2sA1 TYR 170 H -0.34 0.27 0.18 -0.55 8.29 7.85 3h2sA1 TYR 170 HA 0.00 0.14 1.14 -0.75 4.56 5.09 3h2sA1 TYR 170 HB2 -0.00 0.13 0.11 -0.04 3.06 3.25 3h2sA1 TYR 170 HB3 0.01 -0.11 -0.10 -0.04 2.98 2.74 3h2sA1 TYR 170 HD2 0.00 -0.01 -0.29 -0.04 7.15 6.81 3h2sA1 TYR 170 HE2 -0.00 0.04 -0.21 -0.04 6.85 6.63 3h2sA1 VAL 171 H 0.12 0.66 0.26 -0.55 8.24 8.73 3h2sA1 VAL 171 HA -0.02 0.18 0.81 -0.75 4.13 4.34 3h2sA1 VAL 171 HB 0.02 -0.03 0.02 -0.04 2.12 2.08 3h2sA1 VAL 171 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 3h2sA1 VAL 171 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 3h2sA1 ALA 172 H 0.07 0.18 0.15 -0.55 8.40 8.25 3h2sA1 ALA 172 HA 0.09 0.31 1.20 -0.75 4.34 5.19 3h2sA1 ALA 172 HB3 0.16 0.01 0.03 -0.04 1.41 1.57 3h2sA1 GLY 173 H 0.02 0.70 0.34 -0.55 8.43 8.95 3h2sA1 GLY 173 HA2 0.02 0.15 0.57 -0.51 4.01 4.24 3h2sA1 GLY 173 HA3 0.01 -0.03 0.39 -0.51 4.01 3.87 3h2sA1 LYS 174 H 0.01 0.01 0.09 -0.55 8.42 7.97 3h2sA1 LYS 174 HA 0.02 0.34 0.99 -0.75 4.32 4.91 3h2sA1 LYS 174 HB2 0.02 -0.19 0.24 -0.04 1.87 1.89 3h2sA1 LYS 174 HB3 0.03 0.12 0.13 -0.04 1.79 2.03 3h2sA1 LYS 174 HG2 0.02 0.10 0.00 -0.04 1.46 1.54 3h2sA1 LYS 174 HG3 0.02 -0.03 -0.26 -0.04 1.46 1.15 3h2sA1 LYS 174 HD2 0.01 -0.08 0.05 -0.04 1.69 1.64 3h2sA1 LYS 174 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 3h2sA1 LYS 174 HE2 0.01 0.06 -0.04 -0.04 2.99 2.99 3h2sA1 LYS 174 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3h2sA1 ASP 175 H 0.01 0.03 0.15 -0.55 8.40 8.04 3h2sA1 ASP 175 HA -0.02 0.31 0.68 -0.75 4.63 4.84 3h2sA1 ASP 175 HB2 0.02 -0.02 -0.03 -0.04 2.71 2.64 3h2sA1 ASP 175 HB3 0.02 0.01 0.07 -0.04 2.70 2.75 3h2sA1 THR 176 H -0.01 -0.02 -0.01 -0.55 8.28 7.69 3h2sA1 THR 176 HA -0.03 0.23 0.98 -0.75 4.39 4.81 3h2sA1 THR 176 HB -0.01 -0.07 0.05 -0.04 4.32 4.24 3h2sA1 THR 176 HG23 -0.02 0.07 -0.16 -0.04 1.22 1.07 3h2sA1 LEU 177 H -0.04 0.67 0.16 -0.55 8.37 8.61 3h2sA1 LEU 177 HA -0.04 -0.03 0.42 -0.75 4.35 3.95 3h2sA1 LEU 177 HB2 -0.04 0.09 0.02 -0.04 1.64 1.68 3h2sA1 LEU 177 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 3h2sA1 LEU 177 HG -0.03 0.09 -0.17 -0.04 1.64 1.48 3h2sA1 LEU 177 HD13 -0.04 -0.05 0.05 -0.04 0.93 0.85 3h2sA1 LEU 177 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 3h2sA1 LEU 178 H -0.04 0.08 0.11 -0.55 8.37 7.97 3h2sA1 LEU 178 HA -0.03 0.16 0.73 -0.75 4.35 4.46 3h2sA1 LEU 178 HB2 -0.04 -0.07 -0.07 -0.04 1.64 1.42 3h2sA1 LEU 178 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.47 3h2sA1 LEU 178 HG -0.02 0.06 -0.16 -0.04 1.64 1.48 3h2sA1 LEU 178 HD13 -0.00 -0.03 -0.33 -0.04 0.93 0.52 3h2sA1 LEU 178 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 3h2sA1 VAL 179 H -0.03 0.25 0.13 -0.55 8.24 8.04 3h2sA1 VAL 179 HA -0.06 0.25 0.89 -0.75 4.13 4.46 3h2sA1 VAL 179 HB -0.02 -0.03 0.04 -0.04 2.12 2.08 3h2sA1 VAL 179 HG13 -0.01 0.05 -0.28 -0.04 0.97 0.69 3h2sA1 VAL 179 HG23 -0.02 -0.00 -0.32 -0.04 0.95 0.57 3h2sA1 GLY 180 H -0.08 0.60 0.24 -0.55 8.43 8.64 3h2sA1 GLY 180 HA2 -0.04 0.19 0.67 -0.51 4.01 4.32 3h2sA1 GLY 180 HA3 -0.07 0.02 0.37 -0.51 4.01 3.82 3h2sA1 GLU 181 H -0.01 0.17 0.14 -0.55 8.60 8.36 3h2sA1 GLU 181 HA 0.00 0.15 0.40 -0.75 4.29 4.09 3h2sA1 GLU 181 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 3h2sA1 GLU 181 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 3h2sA1 GLU 181 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 3h2sA1 GLU 181 HG3 0.00 0.03 0.09 -0.04 2.34 2.43 3h2sA1 ASP 182 H 0.03 0.00 -0.39 -0.55 8.40 7.49 3h2sA1 ASP 182 HA 0.03 0.19 0.62 -0.75 4.63 4.71 3h2sA1 ASP 182 HB2 0.06 0.05 0.11 -0.04 2.71 2.89 3h2sA1 ASP 182 HB3 0.06 0.02 0.03 -0.04 2.70 2.77 3h2sA1 GLY 183 H 0.01 0.52 -0.50 -0.55 8.43 7.92 3h2sA1 GLY 183 HA2 0.00 0.08 0.23 -0.51 4.01 3.81 3h2sA1 GLY 183 HA3 0.01 0.06 0.35 -0.51 4.01 3.92 3h2sA1 GLN 184 H 0.03 -0.09 -0.41 -0.55 8.47 7.46 3h2sA1 GLN 184 HA 0.04 0.27 0.88 -0.75 4.36 4.80 3h2sA1 GLN 184 HB2 0.26 -0.07 -0.07 -0.04 2.15 2.22 3h2sA1 GLN 184 HB3 0.19 -0.04 0.04 -0.04 2.02 2.16 3h2sA1 GLN 184 HG2 0.05 0.07 -0.16 -0.04 2.40 2.32 3h2sA1 GLN 184 HG3 0.07 0.20 -0.28 -0.04 2.39 2.34 3h2sA1 GLN 184 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 3h2sA1 GLN 184 HE22 0.03 0.08 -0.03 -0.04 7.69 7.73 3h2sA1 SER 185 H 0.06 0.22 0.08 -0.55 8.46 8.27 3h2sA1 SER 185 HA -0.13 0.21 0.99 -0.75 4.49 4.80 3h2sA1 SER 185 HB2 -0.03 0.17 0.01 -0.04 3.95 4.05 3h2sA1 SER 185 HB3 -0.01 -0.06 0.22 -0.04 3.93 4.04 3h2sA1 HIS 186 H -0.41 0.29 0.17 -0.55 8.41 7.91 3h2sA1 HIS 186 HA 0.03 0.26 0.79 -0.75 4.63 4.95 3h2sA1 HIS 186 HB2 0.05 0.08 -0.02 -0.04 3.26 3.32 3h2sA1 HIS 186 HB3 0.03 0.02 -0.08 -0.04 3.20 3.13 3h2sA1 HIS 186 HD2 0.01 -0.07 -0.25 -0.04 6.97 6.61 3h2sA1 HIS 186 HE1 0.02 0.06 -0.06 -0.04 7.75 7.73 3h2sA1 ILE 187 H 0.17 0.85 0.35 -0.55 8.25 9.07 3h2sA1 ILE 187 HA 0.13 -0.05 0.62 -0.75 4.18 4.12 3h2sA1 ILE 187 HB -0.02 0.08 0.00 -0.04 1.89 1.90 3h2sA1 ILE 187 HG12 -0.08 0.05 -0.16 -0.04 1.49 1.26 3h2sA1 ILE 187 HG13 0.10 0.21 -0.14 -0.04 1.21 1.34 3h2sA1 ILE 187 HG23 -0.17 0.03 0.04 -0.04 0.93 0.79 3h2sA1 ILE 187 HD13 0.03 -0.05 -0.26 -0.04 0.88 0.56 3h2sA1 THR 188 H 0.15 0.04 0.06 -0.55 8.28 7.98 3h2sA1 THR 188 HA 0.16 0.44 0.69 -0.75 4.39 4.92 3h2sA1 THR 188 HB 0.06 -0.01 -0.02 -0.04 4.32 4.31 3h2sA1 THR 188 HG23 0.07 0.02 -0.09 -0.04 1.22 1.19 3h2sA1 THR 189 H 0.02 0.34 0.22 -0.55 8.28 8.31 3h2sA1 THR 189 HA 0.24 0.09 0.41 -0.75 4.39 4.36 3h2sA1 THR 189 HB -0.06 0.11 0.00 -0.04 4.32 4.33 3h2sA1 THR 189 HG23 -0.44 0.02 -0.15 -0.04 1.22 0.60 3h2sA1 GLY 190 H 0.05 0.34 -0.14 -0.55 8.43 8.14 3h2sA1 GLY 190 HA2 0.04 0.08 0.37 -0.51 4.01 3.99 3h2sA1 GLY 190 HA3 0.05 -0.06 0.09 -0.51 4.01 3.58 3h2sA1 ASN 191 H 0.10 0.07 -0.42 -0.55 8.53 7.73 3h2sA1 ASN 191 HA 0.12 0.03 0.17 -0.75 4.76 4.32 3h2sA1 ASN 191 HB2 0.11 -0.02 0.06 -0.04 2.88 2.99 3h2sA1 ASN 191 HB3 0.14 0.03 -0.04 -0.04 2.79 2.88 3h2sA1 ASN 191 HD21 0.09 -0.06 0.14 -0.04 7.03 7.16 3h2sA1 ASN 191 HD22 0.11 -0.05 0.09 -0.04 7.74 7.85 3h2sA1 ALA 193 HA 0.02 -0.11 0.26 -0.75 4.34 3.76 3h2sA1 ALA 193 HB3 0.04 0.03 -0.10 -0.04 1.41 1.33 3h2sA1 LEU 194 H 0.05 0.50 -0.70 -0.55 8.37 7.67 3h2sA1 LEU 194 HA 0.07 0.03 0.44 -0.75 4.35 4.15 3h2sA1 LEU 194 HB2 0.20 0.13 0.09 -0.04 1.64 2.02 3h2sA1 LEU 194 HB3 0.28 -0.05 -0.09 -0.04 1.64 1.74 3h2sA1 LEU 194 HG 0.10 0.10 -0.11 -0.04 1.64 1.69 3h2sA1 LEU 194 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 3h2sA1 LEU 194 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 3h2sA1 ALA 195 H -0.21 0.63 0.16 -0.55 8.40 8.44 3h2sA1 ALA 195 HA -0.37 0.04 0.38 -0.75 4.34 3.64 3h2sA1 ALA 195 HB3 -0.74 -0.00 -0.10 -0.04 1.41 0.52 3h2sA1 ILE 196 H -0.08 0.16 -0.32 -0.55 8.25 7.46 3h2sA1 ILE 196 HA -0.03 0.06 0.45 -0.75 4.18 3.91 3h2sA1 ILE 196 HB -0.01 0.10 0.06 -0.04 1.89 2.00 3h2sA1 ILE 196 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.32 3h2sA1 ILE 196 HG13 -0.05 -0.05 -0.14 -0.04 1.21 0.93 3h2sA1 ILE 196 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 3h2sA1 ILE 196 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 3h2sA1 LEU 197 H 0.00 0.62 -0.13 -0.55 8.37 8.32 3h2sA1 LEU 197 HA -0.02 0.03 0.28 -0.75 4.35 3.89 3h2sA1 LEU 197 HB2 0.03 0.15 0.09 -0.04 1.64 1.88 3h2sA1 LEU 197 HB3 0.05 0.01 -0.08 -0.04 1.64 1.58 3h2sA1 LEU 197 HG 0.06 0.02 -0.29 -0.04 1.64 1.39 3h2sA1 LEU 197 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 3h2sA1 LEU 197 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 3h2sA1 ASP 198 H 0.03 0.53 -0.27 -0.55 8.40 8.15 3h2sA1 ASP 198 HA 0.03 0.01 0.39 -0.75 4.63 4.31 3h2sA1 ASP 198 HB2 0.10 0.07 0.14 -0.04 2.71 2.98 3h2sA1 ASP 198 HB3 0.10 -0.03 -0.09 -0.04 2.70 2.65 3h2sA1 GLN 199 H 0.02 0.44 -0.29 -0.55 8.47 8.09 3h2sA1 GLN 199 HA 0.05 0.10 0.37 -0.75 4.36 4.12 3h2sA1 GLN 199 HB2 0.00 0.15 0.07 -0.04 2.15 2.33 3h2sA1 GLN 199 HB3 0.02 -0.07 -0.11 -0.04 2.02 1.81 3h2sA1 GLN 199 HG2 0.01 0.13 0.01 -0.04 2.40 2.51 3h2sA1 GLN 199 HG3 0.01 -0.03 -0.06 -0.04 2.39 2.27 3h2sA1 GLN 199 HE21 0.04 -0.05 -0.00 -0.04 6.97 6.92 3h2sA1 GLN 199 HE22 0.05 0.03 -0.05 -0.04 7.69 7.68 3h2sA1 LEU 200 H -0.00 0.48 -0.19 -0.55 8.37 8.11 3h2sA1 LEU 200 HA -0.02 0.01 0.38 -0.75 4.35 3.97 3h2sA1 LEU 200 HB2 -0.05 0.02 0.07 -0.04 1.64 1.64 3h2sA1 LEU 200 HB3 -0.12 0.03 -0.14 -0.04 1.64 1.37 3h2sA1 LEU 200 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 3h2sA1 LEU 200 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 3h2sA1 LEU 200 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.55 3h2sA1 GLU 201 H 0.04 0.44 -0.32 -0.55 8.60 8.22 3h2sA1 GLU 201 HA 0.09 0.06 0.46 -0.75 4.29 4.14 3h2sA1 GLU 201 HB2 0.09 0.05 0.09 -0.04 2.09 2.27 3h2sA1 GLU 201 HB3 0.22 -0.08 0.02 -0.04 1.99 2.10 3h2sA1 GLU 201 HG2 0.16 -0.01 -0.04 -0.04 2.34 2.41 3h2sA1 GLU 201 HG3 0.06 0.07 -0.01 -0.04 2.34 2.42 3h2sA1 HIS 202 H 0.15 0.46 -0.35 -0.55 8.41 8.12 3h2sA1 HIS 202 HA 0.01 0.15 0.77 -0.75 4.63 4.80 3h2sA1 HIS 202 HB2 0.02 0.03 0.09 -0.04 3.26 3.37 3h2sA1 HIS 202 HB3 0.01 -0.07 0.05 -0.04 3.20 3.14 3h2sA1 HIS 202 HD2 0.01 -0.06 -0.02 -0.04 6.97 6.85 3h2sA1 HIS 202 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 3h2sA1 PRO 203 HA 0.02 -0.04 0.57 -0.51 4.44 4.48 3h2sA1 PRO 203 HB2 -0.03 -0.07 0.07 -0.04 2.28 2.21 3h2sA1 PRO 203 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.01 3h2sA1 PRO 203 HG2 -0.02 -0.04 0.06 -0.04 2.03 1.99 3h2sA1 PRO 203 HG3 -0.01 0.14 0.04 -0.04 2.03 2.17 3h2sA1 PRO 203 HD2 -0.03 -0.00 0.09 -0.04 3.68 3.70 3h2sA1 PRO 203 HD3 0.02 0.27 -0.36 -0.04 3.65 3.53 3h2sA1 THR 204 H 0.02 0.06 0.28 -0.55 8.28 8.09 3h2sA1 THR 204 HA -0.00 0.23 0.78 -0.75 4.39 4.64 3h2sA1 THR 204 HB 0.04 0.07 0.02 -0.04 4.32 4.40 3h2sA1 THR 204 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 3h2sA1 ALA 205 H -0.01 0.02 0.09 -0.55 8.40 7.95 3h2sA1 ALA 205 HA -0.04 0.26 0.65 -0.75 4.34 4.46 3h2sA1 ALA 205 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.33 3h2sA1 ILE 206 H -0.09 0.07 -0.34 -0.55 8.25 7.34 3h2sA1 ILE 206 HA -0.22 0.16 0.42 -0.75 4.18 3.78 3h2sA1 ILE 206 HB -0.13 -0.03 0.02 -0.04 1.89 1.71 3h2sA1 ILE 206 HG12 -0.09 0.08 -0.07 -0.04 1.49 1.37 3h2sA1 ILE 206 HG13 -0.07 -0.17 -0.07 -0.04 1.21 0.86 3h2sA1 ILE 206 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.58 3h2sA1 ILE 206 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.78 3h2sA1 ARG 207 H -0.89 0.88 0.44 -0.55 8.46 8.33 3h2sA1 ARG 207 HA -2.84 0.01 0.31 -0.75 4.34 1.07 3h2sA1 ARG 207 HB2 -0.39 0.10 -0.24 -0.04 1.90 1.33 3h2sA1 ARG 207 HB3 -0.40 -0.06 0.19 -0.04 1.80 1.49 3h2sA1 ARG 207 HG2 -0.54 0.12 0.10 -0.04 1.67 1.31 3h2sA1 ARG 207 HG3 -0.70 -0.03 0.08 -0.04 1.67 0.98 3h2sA1 ARG 207 HD2 -0.20 -0.08 -0.07 -0.04 3.22 2.83 3h2sA1 ARG 207 HD3 -0.12 0.01 0.08 -0.04 3.22 3.14 3h2sA1 ASP 208 H -0.46 0.45 -0.03 -0.55 8.40 7.80 3h2sA1 ASP 208 HA 0.03 0.09 0.72 -0.75 4.63 4.72 3h2sA1 ASP 208 HB2 -0.10 0.12 -0.34 -0.04 2.71 2.35 3h2sA1 ASP 208 HB3 -0.03 -0.04 -0.13 -0.04 2.70 2.45 3h2sA1 ARG 209 H 0.17 0.17 0.16 -0.55 8.46 8.40 3h2sA1 ARG 209 HA 0.21 0.30 1.06 -0.75 4.34 5.15 3h2sA1 ARG 209 HB2 0.43 -0.02 -0.04 -0.04 1.90 2.23 3h2sA1 ARG 209 HB3 0.20 -0.04 0.06 -0.04 1.80 1.98 3h2sA1 ARG 209 HG2 0.08 0.04 -0.14 -0.04 1.67 1.61 3h2sA1 ARG 209 HG3 -0.06 -0.09 -0.10 -0.04 1.67 1.38 3h2sA1 ARG 209 HD2 -0.00 0.13 -0.61 -0.04 3.22 2.69 3h2sA1 ARG 209 HD3 -0.08 -0.10 -0.22 -0.04 3.22 2.78 3h2sA1 ILE 210 H 0.07 0.57 0.34 -0.55 8.25 8.67 3h2sA1 ILE 210 HA 0.02 0.26 0.92 -0.75 4.18 4.63 3h2sA1 ILE 210 HB 0.02 0.04 0.23 -0.04 1.89 2.14 3h2sA1 ILE 210 HG12 0.03 0.09 0.07 -0.04 1.49 1.63 3h2sA1 ILE 210 HG13 -0.00 -0.10 -0.05 -0.04 1.21 1.02 3h2sA1 ILE 210 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 3h2sA1 ILE 210 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 3h2sA1 VAL 211 H -0.00 0.31 0.01 -0.55 8.24 8.00 3h2sA1 VAL 211 HA -0.05 0.33 0.83 -0.75 4.13 4.49 3h2sA1 VAL 211 HB -0.05 0.06 -0.23 -0.04 2.12 1.87 3h2sA1 VAL 211 HG13 -0.02 0.03 -0.35 -0.04 0.97 0.59 3h2sA1 VAL 211 HG23 -0.06 0.01 -0.35 -0.04 0.95 0.51 3h2sA1 VAL 212 H -0.08 0.47 0.15 -0.55 8.24 8.23 3h2sA1 VAL 212 HA 0.02 0.33 1.15 -0.75 4.13 4.87 3h2sA1 VAL 212 HB -0.09 -0.02 -0.03 -0.04 2.12 1.94 3h2sA1 VAL 212 HG13 -0.17 -0.01 -0.30 -0.04 0.97 0.45 3h2sA1 VAL 212 HG23 -0.18 -0.00 -0.13 -0.04 0.95 0.60 3h2sA1 ARG 213 H 0.05 0.63 0.35 -0.55 8.46 8.94 3h2sA1 ARG 213 HA -0.03 0.13 0.74 -0.75 4.34 4.43 3h2sA1 ARG 213 HB2 -0.12 0.00 0.18 -0.04 1.90 1.92 3h2sA1 ARG 213 HB3 -0.06 -0.04 -0.09 -0.04 1.80 1.57 3h2sA1 ARG 213 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.56 3h2sA1 ARG 213 HG3 -0.02 0.07 -0.34 -0.04 1.67 1.34 3h2sA1 ARG 213 HD2 -0.11 -0.00 -0.17 -0.04 3.22 2.90 3h2sA1 ARG 213 HD3 -0.07 -0.06 -0.42 -0.04 3.22 2.63 3h2sA1 ASP 214 H -0.02 0.68 0.47 -0.55 8.40 8.99 3h2sA1 ASP 214 HA 0.10 0.06 0.72 -0.75 4.63 4.75 3h2sA1 ASP 214 HB2 0.10 -0.04 0.11 -0.04 2.71 2.85 3h2sA1 ASP 214 HB3 0.13 0.13 0.07 -0.04 2.70 2.99 3h2sA1 ALA 215 H 0.05 0.56 0.33 -0.55 8.40 8.79 3h2sA1 ALA 215 HA -0.00 0.05 0.41 -0.75 4.34 4.05 3h2sA1 ALA 215 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.19 3h2sA1 ASP 216 H -0.00 0.09 0.03 -0.55 8.40 7.98 3h2sA1 ASP 216 HA 0.03 0.24 0.64 -0.75 4.63 4.79