============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 13 0.840 13.618 39.081 30.589 -99.200 -91.000 HIS 33 0.900 3.223 42.958 23.671 -99.200 -91.000 PHE 38 1.000 14.080 29.953 24.113 -99.200 -91.000 HIS 85 0.900 3.415 43.093 9.556 -99.200 -91.000 PHE 138 1.000 2.344 22.121 7.517 -99.200 -91.000 TRP 141 1.040 13.111 21.811 2.968 -99.200 -91.000 TRP6 141 1.020 13.630 24.111 3.156 -99.200 -91.000 PHE 146 1.000 14.203 20.456 21.081 -99.200 -91.000 TYR 189 0.840 22.622 48.115 23.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a1uB1 LEU 4 HA -0.01 -0.03 0.25 -0.75 4.35 3.80 2a1uB1 LEU 4 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 2a1uB1 LEU 4 HB3 -0.01 -0.08 -0.06 -0.04 1.64 1.45 2a1uB1 LEU 4 HG -0.02 0.09 0.08 -0.04 1.64 1.75 2a1uB1 LEU 4 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2a1uB1 LEU 4 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.85 2a1uB1 ARG 5 H 0.00 0.14 0.23 -0.55 8.46 8.27 2a1uB1 ARG 5 HA 0.02 0.19 1.11 -0.75 4.34 4.91 2a1uB1 ARG 5 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 2a1uB1 ARG 5 HB3 0.03 0.06 0.23 -0.04 1.80 2.08 2a1uB1 ARG 5 HG2 0.04 -0.10 -0.26 -0.04 1.67 1.31 2a1uB1 ARG 5 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2a1uB1 ARG 5 HD2 0.04 0.33 -0.15 -0.04 3.22 3.39 2a1uB1 ARG 5 HD3 0.03 -0.09 -0.11 -0.04 3.22 3.02 2a1uB1 VAL 6 H 0.03 0.70 0.40 -0.55 8.24 8.82 2a1uB1 VAL 6 HA 0.05 0.28 1.10 -0.75 4.13 4.81 2a1uB1 VAL 6 HB 0.03 0.01 0.13 -0.04 2.12 2.24 2a1uB1 VAL 6 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 2a1uB1 VAL 6 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 2a1uB1 LEU 7 H 0.08 0.56 0.38 -0.55 8.37 8.84 2a1uB1 LEU 7 HA 0.05 0.29 0.97 -0.75 4.35 4.91 2a1uB1 LEU 7 HB2 0.07 0.05 0.00 -0.04 1.64 1.72 2a1uB1 LEU 7 HB3 0.08 -0.06 0.19 -0.04 1.64 1.81 2a1uB1 LEU 7 HG 0.04 -0.06 -0.27 -0.04 1.64 1.30 2a1uB1 LEU 7 HD13 0.03 0.05 -0.12 -0.04 0.93 0.86 2a1uB1 LEU 7 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 2a1uB1 VAL 8 H 0.04 0.74 0.27 -0.55 8.24 8.74 2a1uB1 VAL 8 HA 0.05 0.29 1.12 -0.75 4.13 4.84 2a1uB1 VAL 8 HB 0.03 -0.10 -0.04 -0.04 2.12 1.97 2a1uB1 VAL 8 HG13 0.04 -0.00 -0.31 -0.04 0.97 0.65 2a1uB1 VAL 8 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 2a1uB1 ALA 9 H 0.04 0.55 0.30 -0.55 8.40 8.75 2a1uB1 ALA 9 HA 0.04 0.28 0.89 -0.75 4.34 4.79 2a1uB1 ALA 9 HB3 0.04 -0.03 0.07 -0.04 1.41 1.45 2a1uB1 VAL 10 H 0.04 0.87 0.40 -0.55 8.24 9.00 2a1uB1 VAL 10 HA 0.05 0.01 0.95 -0.75 4.13 4.38 2a1uB1 VAL 10 HB 0.03 -0.06 -0.06 -0.04 2.12 2.00 2a1uB1 VAL 10 HG13 0.03 0.03 -0.29 -0.04 0.97 0.70 2a1uB1 VAL 10 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 2a1uB1 LYS 11 H 0.05 0.08 0.21 -0.55 8.42 8.21 2a1uB1 LYS 11 HA 0.05 0.23 1.01 -0.75 4.32 4.85 2a1uB1 LYS 11 HB2 0.05 0.02 -0.01 -0.04 1.87 1.89 2a1uB1 LYS 11 HB3 0.06 -0.15 0.11 -0.04 1.79 1.77 2a1uB1 LYS 11 HG2 0.06 0.15 -0.34 -0.04 1.46 1.29 2a1uB1 LYS 11 HG3 0.05 0.10 0.11 -0.04 1.46 1.68 2a1uB1 LYS 11 HD2 0.05 -0.02 0.01 -0.04 1.69 1.68 2a1uB1 LYS 11 HD3 0.05 -0.21 0.00 -0.04 1.68 1.48 2a1uB1 LYS 11 HE2 0.06 0.10 0.06 -0.04 2.99 3.16 2a1uB1 LYS 11 HE3 0.05 0.14 0.06 -0.04 2.99 3.20 2a1uB1 ARG 12 H 0.06 0.22 0.15 -0.55 8.46 8.34 2a1uB1 ARG 12 HA 0.08 0.17 0.71 -0.75 4.34 4.54 2a1uB1 ARG 12 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 2a1uB1 ARG 12 HB3 0.05 0.00 0.08 -0.04 1.80 1.89 2a1uB1 ARG 12 HG2 0.19 0.02 -0.28 -0.04 1.67 1.56 2a1uB1 ARG 12 HG3 0.11 0.02 -0.14 -0.04 1.67 1.62 2a1uB1 ARG 12 HD2 -0.02 0.12 -0.28 -0.04 3.22 3.00 2a1uB1 ARG 12 HD3 -0.03 -0.08 -0.29 -0.04 3.22 2.78 2a1uB1 VAL 13 H 0.10 0.68 0.30 -0.55 8.24 8.77 2a1uB1 VAL 13 HA 0.10 0.16 0.78 -0.75 4.13 4.42 2a1uB1 VAL 13 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2a1uB1 VAL 13 HG13 0.07 -0.04 -0.22 -0.04 0.97 0.74 2a1uB1 VAL 13 HG23 0.05 0.09 -0.20 -0.04 0.95 0.85 2a1uB1 ILE 14 H -0.14 0.09 0.10 -0.55 8.25 7.76 2a1uB1 ILE 14 HA -0.64 0.16 0.57 -0.75 4.18 3.52 2a1uB1 ILE 14 HB -0.11 -0.06 0.08 -0.04 1.89 1.76 2a1uB1 ILE 14 HG12 -0.37 0.07 -0.00 -0.04 1.49 1.15 2a1uB1 ILE 14 HG13 -0.29 -0.13 0.05 -0.04 1.21 0.79 2a1uB1 ILE 14 HG23 -0.12 0.08 -0.11 -0.04 0.93 0.73 2a1uB1 ILE 14 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 2a1uB1 ASP 15 H -0.13 0.66 0.27 -0.55 8.40 8.65 2a1uB1 ASP 15 HA 0.06 0.01 0.32 -0.75 4.63 4.26 2a1uB1 ASP 15 HB2 0.01 0.03 -0.21 -0.04 2.71 2.50 2a1uB1 ASP 15 HB3 -0.05 0.01 -0.00 -0.04 2.70 2.61 2a1uB1 TYR 16 H 0.35 0.10 0.15 -0.55 8.29 8.34 2a1uB1 TYR 16 HA -0.01 0.14 0.29 -0.75 4.56 4.23 2a1uB1 TYR 16 HB2 -0.01 0.04 0.10 -0.04 3.06 3.15 2a1uB1 TYR 16 HB3 -0.02 -0.05 0.16 -0.04 2.98 3.04 2a1uB1 TYR 16 HD2 -0.02 -0.02 -0.02 -0.04 7.15 7.06 2a1uB1 TYR 16 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 2a1uB1 ALA 17 H -0.78 -0.00 -0.22 -0.55 8.40 6.84 2a1uB1 ALA 17 HA -0.43 0.18 0.55 -0.75 4.34 3.89 2a1uB1 ALA 17 HB3 -0.61 -0.01 0.05 -0.04 1.41 0.79 2a1uB1 VAL 18 H -0.15 0.34 -0.51 -0.55 8.24 7.37 2a1uB1 VAL 18 HA -0.09 0.01 0.36 -0.75 4.13 3.66 2a1uB1 VAL 18 HB -0.07 0.18 -0.02 -0.04 2.12 2.16 2a1uB1 VAL 18 HG13 -0.05 -0.04 -0.30 -0.04 0.97 0.54 2a1uB1 VAL 18 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.78 2a1uB1 LYS 19 H -0.05 0.11 0.14 -0.55 8.42 8.07 2a1uB1 LYS 19 HA -0.03 0.13 0.80 -0.75 4.32 4.46 2a1uB1 LYS 19 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 2a1uB1 LYS 19 HB3 -0.03 -0.06 0.18 -0.04 1.79 1.85 2a1uB1 LYS 19 HG2 -0.01 0.05 -0.18 -0.04 1.46 1.27 2a1uB1 LYS 19 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 2a1uB1 LYS 19 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2a1uB1 LYS 19 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.59 2a1uB1 LYS 19 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2a1uB1 LYS 19 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 2a1uB1 ILE 20 H -0.02 0.16 0.08 -0.55 8.25 7.92 2a1uB1 ILE 20 HA -0.02 0.09 0.41 -0.75 4.18 3.90 2a1uB1 ILE 20 HB -0.01 -0.04 0.01 -0.04 1.89 1.82 2a1uB1 ILE 20 HG12 -0.00 0.06 0.01 -0.04 1.49 1.51 2a1uB1 ILE 20 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.20 2a1uB1 ILE 20 HG23 -0.02 0.03 -0.06 -0.04 0.93 0.84 2a1uB1 ILE 20 HD13 -0.00 -0.02 -0.23 -0.04 0.88 0.59 2a1uB1 ARG 21 H -0.00 0.20 0.19 -0.55 8.46 8.30 2a1uB1 ARG 21 HA -0.00 0.20 0.88 -0.75 4.34 4.66 2a1uB1 ARG 21 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 2a1uB1 ARG 21 HB3 0.00 0.02 -0.10 -0.04 1.80 1.68 2a1uB1 ARG 21 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 2a1uB1 ARG 21 HG3 -0.00 0.05 -0.11 -0.04 1.67 1.56 2a1uB1 ARG 21 HD2 0.00 0.03 -0.02 -0.04 3.22 3.18 2a1uB1 ARG 21 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2a1uB1 VAL 22 H 0.00 0.20 0.07 -0.55 8.24 7.96 2a1uB1 VAL 22 HA 0.01 0.03 0.72 -0.75 4.13 4.14 2a1uB1 VAL 22 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 2a1uB1 VAL 22 HG13 0.00 0.07 -0.17 -0.04 0.97 0.83 2a1uB1 VAL 22 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 2a1uB1 LYS 23 H 0.01 0.51 0.32 -0.55 8.42 8.70 2a1uB1 LYS 23 HA 0.01 0.09 0.46 -0.75 4.32 4.13 2a1uB1 LYS 23 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 2a1uB1 LYS 23 HB3 0.01 -0.11 0.02 -0.04 1.79 1.67 2a1uB1 LYS 23 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.40 2a1uB1 LYS 23 HG3 0.01 0.01 -0.26 -0.04 1.46 1.18 2a1uB1 LYS 23 HD2 0.01 0.00 -0.28 -0.04 1.69 1.38 2a1uB1 LYS 23 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2a1uB1 LYS 23 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 2a1uB1 LYS 23 HE3 0.02 0.05 -0.16 -0.04 2.99 2.85 2a1uB1 PRO 24 HA 0.00 0.16 0.60 -0.51 4.44 4.70 2a1uB1 PRO 24 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 2a1uB1 PRO 24 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2a1uB1 PRO 24 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2a1uB1 PRO 24 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2a1uB1 PRO 24 HD2 0.00 0.03 0.22 -0.04 3.68 3.90 2a1uB1 PRO 24 HD3 0.00 0.16 0.22 -0.04 3.65 4.00 2a1uB1 ASP 25 H 0.00 0.06 -0.14 -0.55 8.40 7.78 2a1uB1 ASP 25 HA 0.00 0.16 0.50 -0.75 4.63 4.54 2a1uB1 ASP 25 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 2a1uB1 ASP 25 HB3 0.00 -0.01 0.08 -0.04 2.70 2.74 2a1uB1 ARG 26 H 0.00 0.35 -0.63 -0.55 8.46 7.63 2a1uB1 ARG 26 HA 0.00 0.19 0.36 -0.75 4.34 4.14 2a1uB1 ARG 26 HB2 0.00 0.24 -0.13 -0.04 1.90 1.98 2a1uB1 ARG 26 HB3 0.00 -0.16 0.26 -0.04 1.80 1.87 2a1uB1 ARG 26 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 2a1uB1 ARG 26 HG3 0.00 0.12 -0.07 -0.04 1.67 1.68 2a1uB1 ARG 26 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2a1uB1 ARG 26 HD3 0.00 0.02 -0.09 -0.04 3.22 3.12 2a1uB1 THR 27 H 0.01 -0.04 -0.30 -0.55 8.28 7.40 2a1uB1 THR 27 HA 0.01 0.29 0.60 -0.75 4.39 4.54 2a1uB1 THR 27 HB 0.01 0.01 0.07 -0.04 4.32 4.36 2a1uB1 THR 27 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2a1uB1 GLY 28 H 0.01 0.18 -0.12 -0.55 8.43 7.95 2a1uB1 GLY 28 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2a1uB1 GLY 28 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2a1uB1 VAL 29 H 0.02 0.16 0.11 -0.55 8.24 7.98 2a1uB1 VAL 29 HA 0.01 0.09 1.02 -0.75 4.13 4.49 2a1uB1 VAL 29 HB 0.01 0.08 0.00 -0.04 2.12 2.17 2a1uB1 VAL 29 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2a1uB1 VAL 29 HG23 0.01 0.04 -0.15 -0.04 0.95 0.82 2a1uB1 VAL 30 H 0.01 0.79 0.33 -0.55 8.24 8.82 2a1uB1 VAL 30 HA 0.02 -0.03 0.60 -0.75 4.13 3.98 2a1uB1 VAL 30 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 2a1uB1 VAL 30 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 2a1uB1 VAL 30 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 2a1uB1 THR 31 H 0.05 -0.04 0.23 -0.55 8.28 7.97 2a1uB1 THR 31 HA 0.12 0.22 0.81 -0.75 4.39 4.79 2a1uB1 THR 31 HB 0.28 -0.03 0.00 -0.04 4.32 4.53 2a1uB1 THR 31 HG23 0.08 0.06 -0.18 -0.04 1.22 1.14 2a1uB1 ASP 32 H 0.04 -0.02 0.16 -0.55 8.40 8.04 2a1uB1 ASP 32 HA 0.02 0.04 0.53 -0.75 4.63 4.46 2a1uB1 ASP 32 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 2a1uB1 ASP 32 HB3 0.02 0.02 0.14 -0.04 2.70 2.83 2a1uB1 GLY 33 H 0.02 0.15 0.19 -0.55 8.43 8.24 2a1uB1 GLY 33 HA2 0.02 -0.00 0.31 -0.51 4.01 3.83 2a1uB1 GLY 33 HA3 0.02 0.11 0.40 -0.51 4.01 4.03 2a1uB1 VAL 34 H 0.10 0.32 -0.57 -0.55 8.24 7.54 2a1uB1 VAL 34 HA 0.03 0.10 0.53 -0.75 4.13 4.05 2a1uB1 VAL 34 HB 0.09 0.06 -0.07 -0.04 2.12 2.16 2a1uB1 VAL 34 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.85 2a1uB1 VAL 34 HG23 0.03 0.06 -0.32 -0.04 0.95 0.67 2a1uB1 LYS 35 H 0.01 0.13 0.13 -0.55 8.42 8.14 2a1uB1 LYS 35 HA 0.08 0.05 0.42 -0.75 4.32 4.12 2a1uB1 LYS 35 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 2a1uB1 LYS 35 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 2a1uB1 LYS 35 HG2 0.03 0.02 -0.21 -0.04 1.46 1.26 2a1uB1 LYS 35 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 2a1uB1 LYS 35 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 2a1uB1 LYS 35 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.52 2a1uB1 LYS 35 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2a1uB1 LYS 35 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 2a1uB1 HIS 36 H 0.18 0.18 0.25 -0.55 8.41 8.47 2a1uB1 HIS 36 HA 0.02 0.13 0.97 -0.75 4.63 5.00 2a1uB1 HIS 36 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2a1uB1 HIS 36 HB3 0.01 -0.03 -0.07 -0.04 3.20 3.06 2a1uB1 HIS 36 HD2 0.02 -0.07 -0.42 -0.04 6.97 6.46 2a1uB1 HIS 36 HE1 0.01 0.22 0.02 -0.04 7.75 7.96 2a1uB1 SER 37 H 0.07 0.75 0.28 -0.55 8.46 9.02 2a1uB1 SER 37 HA 0.06 0.10 0.41 -0.75 4.49 4.30 2a1uB1 SER 37 HB2 0.05 -0.01 0.14 -0.04 3.95 4.10 2a1uB1 SER 37 HB3 0.06 0.12 0.00 -0.04 3.93 4.07 2a1uB1 MET 38 H 0.03 0.16 0.10 -0.55 8.47 8.22 2a1uB1 MET 38 HA 0.04 0.11 0.62 -0.75 4.52 4.54 2a1uB1 MET 38 HB2 0.02 0.03 0.10 -0.04 2.15 2.25 2a1uB1 MET 38 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 2a1uB1 MET 38 HG2 0.03 0.09 -0.10 -0.04 2.63 2.61 2a1uB1 MET 38 HG3 0.03 -0.05 -0.01 -0.04 2.56 2.49 2a1uB1 MET 38 HE3 0.00 0.00 -0.07 -0.04 2.10 2.00 2a1uB1 ASN 39 H 0.05 0.61 0.39 -0.55 8.53 9.04 2a1uB1 ASN 39 HA 0.06 0.13 0.51 -0.75 4.76 4.70 2a1uB1 ASN 39 HB2 0.08 0.08 0.18 -0.04 2.88 3.18 2a1uB1 ASN 39 HB3 0.08 -0.11 0.29 -0.04 2.79 3.02 2a1uB1 ASN 39 HD21 0.24 0.62 0.23 -0.04 7.03 8.08 2a1uB1 ASN 39 HD22 0.14 -0.06 0.07 -0.04 7.74 7.84 2a1uB1 PRO 40 HA -0.10 0.15 0.51 -0.51 4.44 4.48 2a1uB1 PRO 40 HB2 -0.42 0.02 0.10 -0.04 2.28 1.94 2a1uB1 PRO 40 HB3 -0.28 0.11 0.15 -0.04 2.02 1.96 2a1uB1 PRO 40 HG2 -0.14 0.07 0.14 -0.04 2.03 2.06 2a1uB1 PRO 40 HG3 -0.14 0.09 0.14 -0.04 2.03 2.08 2a1uB1 PRO 40 HD2 0.05 -0.00 0.29 -0.04 3.68 3.98 2a1uB1 PRO 40 HD3 0.03 0.20 0.27 -0.04 3.65 4.11 2a1uB1 PHE 41 H 0.15 0.11 -0.11 -0.55 8.34 7.93 2a1uB1 PHE 41 HA 0.00 0.21 0.49 -0.75 4.62 4.56 2a1uB1 PHE 41 HB2 0.02 0.13 0.19 -0.04 3.15 3.45 2a1uB1 PHE 41 HB3 0.03 -0.17 0.23 -0.04 3.06 3.11 2a1uB1 PHE 41 HD2 0.01 0.12 0.10 -0.04 7.28 7.47 2a1uB1 PHE 41 HE2 -0.01 -0.06 0.04 -0.04 7.38 7.31 2a1uB1 PHE 41 HZ -0.02 0.08 0.01 -0.04 7.32 7.34 2a1uB1 CYS 42 H 0.13 0.09 -0.16 -0.55 8.50 8.00 2a1uB1 CYS 42 HA 0.08 0.05 0.55 -0.75 4.58 4.51 2a1uB1 CYS 42 HB2 0.05 0.25 0.16 -0.04 2.97 3.40 2a1uB1 CYS 42 HB3 0.05 0.07 0.12 -0.04 2.97 3.17 2a1uB1 GLU 43 H 0.01 0.41 -0.20 -0.55 8.60 8.28 2a1uB1 GLU 43 HA 0.00 0.04 0.41 -0.75 4.29 3.99 2a1uB1 GLU 43 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 2a1uB1 GLU 43 HB3 -0.05 0.18 0.10 -0.04 1.99 2.18 2a1uB1 GLU 43 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.18 2a1uB1 GLU 43 HG3 -0.02 -0.02 0.00 -0.04 2.34 2.26 2a1uB1 ILE 44 H -0.01 0.35 -0.22 -0.55 8.25 7.82 2a1uB1 ILE 44 HA -0.00 0.07 0.43 -0.75 4.18 3.92 2a1uB1 ILE 44 HB 0.03 0.03 0.12 -0.04 1.89 2.03 2a1uB1 ILE 44 HG12 -0.03 0.17 0.06 -0.04 1.49 1.65 2a1uB1 ILE 44 HG13 -0.07 -0.06 0.04 -0.04 1.21 1.09 2a1uB1 ILE 44 HG23 0.04 0.04 -0.13 -0.04 0.93 0.84 2a1uB1 ILE 44 HD13 -0.16 -0.01 0.04 -0.04 0.88 0.71 2a1uB1 ALA 45 H 0.06 0.30 -0.32 -0.55 8.40 7.90 2a1uB1 ALA 45 HA 0.05 0.03 0.34 -0.75 4.34 4.00 2a1uB1 ALA 45 HB3 0.06 0.03 -0.19 -0.04 1.41 1.27 2a1uB1 VAL 46 H 0.03 0.53 -0.18 -0.55 8.24 8.07 2a1uB1 VAL 46 HA 0.02 0.02 0.40 -0.75 4.13 3.82 2a1uB1 VAL 46 HB 0.01 0.08 0.07 -0.04 2.12 2.24 2a1uB1 VAL 46 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2a1uB1 VAL 46 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 2a1uB1 GLU 47 H 0.01 0.60 -0.11 -0.55 8.60 8.55 2a1uB1 GLU 47 HA 0.01 0.07 0.42 -0.75 4.29 4.04 2a1uB1 GLU 47 HB2 0.00 -0.05 0.09 -0.04 2.09 2.09 2a1uB1 GLU 47 HB3 0.01 0.11 0.05 -0.04 1.99 2.11 2a1uB1 GLU 47 HG2 0.00 -0.02 -0.35 -0.04 2.34 1.94 2a1uB1 GLU 47 HG3 0.01 0.01 -0.36 -0.04 2.34 1.96 2a1uB1 GLU 48 H 0.02 0.51 -0.31 -0.55 8.60 8.28 2a1uB1 GLU 48 HA 0.02 0.04 0.36 -0.75 4.29 3.95 2a1uB1 GLU 48 HB2 0.03 0.05 -0.03 -0.04 2.09 2.10 2a1uB1 GLU 48 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 2a1uB1 GLU 48 HG2 0.03 -0.05 -0.15 -0.04 2.34 2.12 2a1uB1 GLU 48 HG3 0.02 -0.01 -0.19 -0.04 2.34 2.12 2a1uB1 ALA 49 H 0.02 0.44 -0.30 -0.55 8.40 8.02 2a1uB1 ALA 49 HA 0.02 0.01 0.27 -0.75 4.34 3.88 2a1uB1 ALA 49 HB3 0.02 0.03 0.01 -0.04 1.41 1.44 2a1uB1 VAL 50 H 0.01 0.47 -0.31 -0.55 8.24 7.86 2a1uB1 VAL 50 HA 0.01 0.06 0.33 -0.75 4.13 3.78 2a1uB1 VAL 50 HB 0.01 0.04 0.11 -0.04 2.12 2.24 2a1uB1 VAL 50 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 2a1uB1 VAL 50 HG23 0.01 0.08 -0.29 -0.04 0.95 0.70 2a1uB1 ARG 51 H 0.01 0.57 -0.11 -0.55 8.46 8.37 2a1uB1 ARG 51 HA 0.01 0.01 0.46 -0.75 4.34 4.06 2a1uB1 ARG 51 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 2a1uB1 ARG 51 HB3 0.01 -0.04 0.01 -0.04 1.80 1.73 2a1uB1 ARG 51 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2a1uB1 ARG 51 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 2a1uB1 ARG 51 HD2 0.01 -0.02 -0.17 -0.04 3.22 3.00 2a1uB1 ARG 51 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2a1uB1 LEU 52 H 0.01 0.46 -0.42 -0.55 8.37 7.88 2a1uB1 LEU 52 HA 0.00 0.02 0.48 -0.75 4.35 4.10 2a1uB1 LEU 52 HB2 0.01 0.17 0.07 -0.04 1.64 1.85 2a1uB1 LEU 52 HB3 0.01 -0.05 -0.12 -0.04 1.64 1.44 2a1uB1 LEU 52 HG 0.01 0.09 -0.04 -0.04 1.64 1.66 2a1uB1 LEU 52 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.66 2a1uB1 LEU 52 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.75 2a1uB1 LYS 53 H 0.01 0.49 -0.08 -0.55 8.42 8.29 2a1uB1 LYS 53 HA 0.00 0.10 0.62 -0.75 4.32 4.29 2a1uB1 LYS 53 HB2 0.01 -0.06 0.03 -0.04 1.87 1.82 2a1uB1 LYS 53 HB3 0.01 0.13 0.15 -0.04 1.79 2.03 2a1uB1 LYS 53 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 2a1uB1 LYS 53 HG3 0.01 0.20 0.08 -0.04 1.46 1.70 2a1uB1 LYS 53 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 2a1uB1 LYS 53 HD3 0.01 -0.12 -0.20 -0.04 1.68 1.33 2a1uB1 LYS 53 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 2a1uB1 LYS 53 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2a1uB1 GLU 54 H 0.01 0.49 -0.17 -0.55 8.60 8.38 2a1uB1 GLU 54 HA 0.00 0.05 0.41 -0.75 4.29 4.00 2a1uB1 GLU 54 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2a1uB1 GLU 54 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 2a1uB1 GLU 54 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2a1uB1 GLU 54 HG3 0.01 0.28 0.07 -0.04 2.34 2.66 2a1uB1 LYS 55 H 0.00 0.50 -0.16 -0.55 8.42 8.21 2a1uB1 LYS 55 HA 0.00 0.02 0.58 -0.75 4.32 4.18 2a1uB1 LYS 55 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2a1uB1 LYS 55 HB3 0.00 -0.06 0.15 -0.04 1.79 1.84 2a1uB1 LYS 55 HG2 0.00 -0.06 0.07 -0.04 1.46 1.43 2a1uB1 LYS 55 HG3 0.00 0.15 0.09 -0.04 1.46 1.66 2a1uB1 LYS 55 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2a1uB1 LYS 55 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 2a1uB1 LYS 55 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2a1uB1 LYS 55 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2a1uB1 LYS 56 H 0.00 0.41 -0.84 -0.55 8.42 7.44 2a1uB1 LYS 56 HA 0.00 0.18 0.33 -0.75 4.32 4.08 2a1uB1 LYS 56 HB2 -0.00 0.05 -0.13 -0.04 1.87 1.75 2a1uB1 LYS 56 HB3 -0.00 -0.08 0.18 -0.04 1.79 1.86 2a1uB1 LYS 56 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 2a1uB1 LYS 56 HG3 0.00 0.13 -0.08 -0.04 1.46 1.47 2a1uB1 LEU 57 H 0.00 0.42 -0.13 -0.55 8.37 8.11 2a1uB1 LEU 57 HA -0.00 0.15 0.76 -0.75 4.35 4.50 2a1uB1 LEU 57 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.60 2a1uB1 LEU 57 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.57 2a1uB1 LEU 57 HG -0.00 0.22 -0.18 -0.04 1.64 1.63 2a1uB1 LEU 57 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.88 2a1uB1 LEU 57 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2a1uB1 VAL 58 H 0.00 0.17 -0.04 -0.55 8.24 7.82 2a1uB1 VAL 58 HA 0.00 0.29 0.82 -0.75 4.13 4.49 2a1uB1 VAL 58 HB 0.01 -0.08 -0.37 -0.04 2.12 1.64 2a1uB1 VAL 58 HG13 0.01 0.00 -0.30 -0.04 0.97 0.64 2a1uB1 VAL 58 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 2a1uB1 LYS 59 H 0.00 0.78 0.30 -0.55 8.42 8.96 2a1uB1 LYS 59 HA 0.00 0.10 0.60 -0.75 4.32 4.26 2a1uB1 LYS 59 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 2a1uB1 LYS 59 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 2a1uB1 GLU 60 H 0.01 0.31 0.22 -0.55 8.60 8.59 2a1uB1 GLU 60 HA 0.01 0.16 0.90 -0.75 4.29 4.60 2a1uB1 GLU 60 HB2 0.01 0.06 -0.21 -0.04 2.09 1.91 2a1uB1 GLU 60 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2a1uB1 GLU 60 HG2 0.02 -0.04 -0.29 -0.04 2.34 1.98 2a1uB1 GLU 60 HG3 0.01 0.02 -0.00 -0.04 2.34 2.33 2a1uB1 VAL 61 H 0.01 0.21 0.20 -0.55 8.24 8.11 2a1uB1 VAL 61 HA 0.02 0.25 1.04 -0.75 4.13 4.69 2a1uB1 VAL 61 HB 0.01 -0.02 0.19 -0.04 2.12 2.25 2a1uB1 VAL 61 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.71 2a1uB1 VAL 61 HG23 0.01 0.01 -0.26 -0.04 0.95 0.68 2a1uB1 ILE 62 H 0.03 0.86 0.37 -0.55 8.25 8.96 2a1uB1 ILE 62 HA 0.02 0.28 1.08 -0.75 4.18 4.80 2a1uB1 ILE 62 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 2a1uB1 ILE 62 HG12 0.02 0.01 -0.14 -0.04 1.49 1.33 2a1uB1 ILE 62 HG13 0.02 -0.10 -0.30 -0.04 1.21 0.79 2a1uB1 ILE 62 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 2a1uB1 ILE 62 HD13 0.03 0.01 -0.13 -0.04 0.88 0.74 2a1uB1 ALA 63 H 0.02 0.61 0.36 -0.55 8.40 8.84 2a1uB1 ALA 63 HA 0.03 0.25 0.94 -0.75 4.34 4.81 2a1uB1 ALA 63 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 2a1uB1 VAL 64 H 0.03 0.69 0.44 -0.55 8.24 8.86 2a1uB1 VAL 64 HA 0.04 0.43 1.15 -0.75 4.13 4.99 2a1uB1 VAL 64 HB 0.03 0.04 -0.12 -0.04 2.12 2.02 2a1uB1 VAL 64 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2a1uB1 VAL 64 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 2a1uB1 SER 65 H 0.08 0.51 0.36 -0.55 8.46 8.86 2a1uB1 SER 65 HA 0.05 0.20 0.87 -0.75 4.49 4.86 2a1uB1 SER 65 HB2 0.04 -0.02 -0.06 -0.04 3.95 3.86 2a1uB1 SER 65 HB3 0.07 -0.06 -0.00 -0.04 3.93 3.90 2a1uB1 CYS 66 H 0.06 0.17 0.17 -0.55 8.50 8.34 2a1uB1 CYS 66 HA 0.04 0.33 1.08 -0.75 4.58 5.28 2a1uB1 CYS 66 HB2 0.03 -0.07 0.11 -0.04 2.97 3.00 2a1uB1 CYS 66 HB3 0.01 0.05 -0.01 -0.04 2.97 2.98 2a1uB1 GLY 67 H 0.04 0.69 0.30 -0.55 8.43 8.92 2a1uB1 GLY 67 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 2a1uB1 GLY 67 HA3 0.07 0.13 0.79 -0.51 4.01 4.49 2a1uB1 PRO 68 HA 0.08 0.28 0.37 -0.51 4.44 4.66 2a1uB1 PRO 68 HB2 0.01 -0.12 0.03 -0.04 2.28 2.16 2a1uB1 PRO 68 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 2a1uB1 PRO 68 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 2a1uB1 PRO 68 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 2a1uB1 PRO 68 HD2 0.04 0.07 0.10 -0.04 3.68 3.84 2a1uB1 PRO 68 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 2a1uB1 ALA 69 H 0.05 0.16 0.17 -0.55 8.40 8.23 2a1uB1 ALA 69 HA 0.09 0.12 0.35 -0.75 4.34 4.15 2a1uB1 ALA 69 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 2a1uB1 GLN 70 H -0.04 0.08 -0.24 -0.55 8.47 7.72 2a1uB1 GLN 70 HA -0.07 0.09 0.22 -0.75 4.36 3.84 2a1uB1 GLN 70 HB2 -0.09 0.02 -0.05 -0.04 2.15 1.99 2a1uB1 GLN 70 HB3 -0.08 0.03 0.06 -0.04 2.02 2.00 2a1uB1 GLN 70 HG2 -0.09 0.06 0.00 -0.04 2.40 2.33 2a1uB1 GLN 70 HG3 -0.05 0.04 0.00 -0.04 2.39 2.34 2a1uB1 GLN 70 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 2a1uB1 GLN 70 HE22 -0.03 0.07 0.01 -0.04 7.69 7.70 2a1uB1 CYS 71 H -0.10 0.55 -0.50 -0.55 8.50 7.89 2a1uB1 CYS 71 HA -0.05 -0.04 0.42 -0.75 4.58 4.15 2a1uB1 CYS 71 HB2 -0.28 0.21 -0.16 -0.04 2.97 2.69 2a1uB1 CYS 71 HB3 -0.04 -0.06 -0.17 -0.04 2.97 2.67 2a1uB1 GLN 72 H -0.34 0.58 -0.13 -0.55 8.47 8.03 2a1uB1 GLN 72 HA -0.18 0.04 0.38 -0.75 4.36 3.86 2a1uB1 GLN 72 HB2 -0.12 0.01 0.02 -0.04 2.15 2.02 2a1uB1 GLN 72 HB3 -0.09 0.04 -0.03 -0.04 2.02 1.90 2a1uB1 GLN 72 HG2 -0.53 -0.08 0.03 -0.04 2.40 1.78 2a1uB1 GLN 72 HG3 -0.21 0.14 0.12 -0.04 2.39 2.40 2a1uB1 GLN 72 HE21 0.06 0.05 -0.03 -0.04 6.97 7.00 2a1uB1 GLN 72 HE22 0.14 -0.04 -0.01 -0.04 7.69 7.74 2a1uB1 GLU 73 H -0.08 0.32 -0.33 -0.55 8.60 7.96 2a1uB1 GLU 73 HA -0.04 0.11 0.42 -0.75 4.29 4.03 2a1uB1 GLU 73 HB2 -0.03 0.08 0.03 -0.04 2.09 2.13 2a1uB1 GLU 73 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 2a1uB1 GLU 73 HG2 -0.03 0.03 -0.00 -0.04 2.34 2.30 2a1uB1 GLU 73 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 2a1uB1 THR 74 H -0.04 0.26 -0.27 -0.55 8.28 7.67 2a1uB1 THR 74 HA -0.00 -0.01 0.33 -0.75 4.39 3.96 2a1uB1 THR 74 HB -0.01 0.18 -0.05 -0.04 4.32 4.41 2a1uB1 THR 74 HG23 0.02 -0.05 -0.32 -0.04 1.22 0.84 2a1uB1 ILE 75 H -0.04 0.51 -0.18 -0.55 8.25 7.99 2a1uB1 ILE 75 HA -0.00 -0.00 0.39 -0.75 4.18 3.81 2a1uB1 ILE 75 HB -0.03 0.11 0.03 -0.04 1.89 1.95 2a1uB1 ILE 75 HG12 0.02 -0.03 -0.19 -0.04 1.49 1.24 2a1uB1 ILE 75 HG13 -0.02 0.08 -0.09 -0.04 1.21 1.13 2a1uB1 ILE 75 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 2a1uB1 ILE 75 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 2a1uB1 ARG 76 H -0.03 0.64 -0.16 -0.55 8.46 8.35 2a1uB1 ARG 76 HA -0.02 0.10 0.28 -0.75 4.34 3.94 2a1uB1 ARG 76 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 2a1uB1 ARG 76 HB3 -0.02 -0.01 -0.05 -0.04 1.80 1.68 2a1uB1 ARG 76 HG2 -0.03 0.12 0.00 -0.04 1.67 1.73 2a1uB1 ARG 76 HG3 -0.03 -0.10 -0.08 -0.04 1.67 1.43 2a1uB1 ARG 76 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.07 2a1uB1 ARG 76 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.13 2a1uB1 THR 77 H -0.02 0.52 -0.27 -0.55 8.28 7.96 2a1uB1 THR 77 HA -0.03 0.03 0.44 -0.75 4.39 4.07 2a1uB1 THR 77 HB -0.01 0.11 0.12 -0.04 4.32 4.50 2a1uB1 THR 77 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.03 2a1uB1 ALA 78 H -0.01 0.48 -0.12 -0.55 8.40 8.20 2a1uB1 ALA 78 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 2a1uB1 ALA 78 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2a1uB1 LEU 79 H -0.01 0.57 -0.30 -0.55 8.37 8.09 2a1uB1 LEU 79 HA -0.00 0.07 0.35 -0.75 4.35 4.01 2a1uB1 LEU 79 HB2 -0.01 0.12 0.08 -0.04 1.64 1.79 2a1uB1 LEU 79 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 2a1uB1 LEU 79 HG -0.00 0.10 -0.16 -0.04 1.64 1.54 2a1uB1 LEU 79 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.58 2a1uB1 LEU 79 HD23 0.00 -0.03 -0.50 -0.04 0.89 0.32 2a1uB1 ALA 80 H -0.02 0.48 -0.17 -0.55 8.40 8.13 2a1uB1 ALA 80 HA -0.02 0.14 0.39 -0.75 4.34 4.09 2a1uB1 ALA 80 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.32 2a1uB1 MET 81 H -0.02 0.37 -0.32 -0.55 8.47 7.95 2a1uB1 MET 81 HA -0.03 0.00 0.39 -0.75 4.52 4.13 2a1uB1 MET 81 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 2a1uB1 MET 81 HB3 -0.01 -0.08 -0.01 -0.04 2.03 1.89 2a1uB1 MET 81 HG2 -0.03 0.00 -0.06 -0.04 2.63 2.49 2a1uB1 MET 81 HG3 -0.04 0.16 -0.03 -0.04 2.56 2.60 2a1uB1 MET 81 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.05 2a1uB1 GLY 82 H -0.01 0.26 -0.46 -0.55 8.43 7.68 2a1uB1 GLY 82 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2a1uB1 GLY 82 HA3 0.00 0.10 0.83 -0.51 4.01 4.42 2a1uB1 ALA 83 H 0.00 0.33 0.10 -0.55 8.40 8.29 2a1uB1 ALA 83 HA 0.01 0.01 0.55 -0.75 4.34 4.16 2a1uB1 ALA 83 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.16 2a1uB1 ASP 84 H 0.01 0.47 0.38 -0.55 8.40 8.71 2a1uB1 ASP 84 HA 0.01 0.15 0.49 -0.75 4.63 4.51 2a1uB1 ASP 84 HB2 0.01 0.03 0.26 -0.04 2.71 2.97 2a1uB1 ASP 84 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2a1uB1 ARG 85 H 0.01 0.35 0.35 -0.55 8.46 8.62 2a1uB1 ARG 85 HA 0.01 0.18 0.61 -0.75 4.34 4.39 2a1uB1 ARG 85 HB2 0.01 0.05 0.19 -0.04 1.90 2.12 2a1uB1 ARG 85 HB3 0.01 0.06 -0.06 -0.04 1.80 1.77 2a1uB1 ARG 85 HG2 0.01 -0.06 -0.08 -0.04 1.67 1.51 2a1uB1 ARG 85 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.39 2a1uB1 ARG 85 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 2a1uB1 ARG 85 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 2a1uB1 GLY 86 H 0.01 0.79 0.42 -0.55 8.43 9.11 2a1uB1 GLY 86 HA2 0.02 0.30 1.06 -0.51 4.01 4.88 2a1uB1 GLY 86 HA3 0.02 -0.05 0.30 -0.51 4.01 3.77 2a1uB1 ILE 87 H 0.04 0.77 0.44 -0.55 8.25 8.95 2a1uB1 ILE 87 HA 0.04 0.25 0.80 -0.75 4.18 4.52 2a1uB1 ILE 87 HB 0.03 -0.07 0.03 -0.04 1.89 1.83 2a1uB1 ILE 87 HG12 0.02 0.04 -0.05 -0.04 1.49 1.45 2a1uB1 ILE 87 HG13 0.02 -0.05 -0.54 -0.04 1.21 0.60 2a1uB1 ILE 87 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 2a1uB1 ILE 87 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 2a1uB1 HIS 88 H 0.11 0.82 0.22 -0.55 8.41 9.01 2a1uB1 HIS 88 HA 0.00 0.18 0.90 -0.75 4.63 4.96 2a1uB1 HIS 88 HB2 0.00 -0.03 -0.05 -0.04 3.26 3.14 2a1uB1 HIS 88 HB3 -0.00 0.01 0.09 -0.04 3.20 3.26 2a1uB1 HIS 88 HD2 0.00 0.12 -0.17 -0.04 6.97 6.87 2a1uB1 HIS 88 HE1 -0.01 -0.14 -0.20 -0.04 7.75 7.36 2a1uB1 VAL 89 H 0.02 0.53 0.15 -0.55 8.24 8.39 2a1uB1 VAL 89 HA -0.12 0.19 0.79 -0.75 4.13 4.24 2a1uB1 VAL 89 HB -0.03 -0.09 0.13 -0.04 2.12 2.10 2a1uB1 VAL 89 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.63 2a1uB1 VAL 89 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 2a1uB1 GLU 90 H -0.28 0.72 0.30 -0.55 8.60 8.79 2a1uB1 GLU 90 HA -0.48 0.26 0.43 -0.75 4.29 3.74 2a1uB1 VAL 91 H -0.04 0.46 0.05 -0.55 8.24 8.16 2a1uB1 VAL 91 HA -0.03 0.16 0.73 -0.75 4.13 4.23 2a1uB1 VAL 91 HB -0.00 -0.13 -0.01 -0.04 2.12 1.94 2a1uB1 VAL 91 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.74 2a1uB1 VAL 91 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.64 2a1uB1 PRO 92 HA 0.00 0.14 0.61 -0.51 4.44 4.69 2a1uB1 PRO 92 HB2 -0.00 -0.14 0.03 -0.04 2.28 2.13 2a1uB1 PRO 92 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 2a1uB1 PRO 92 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 2a1uB1 PRO 92 HG3 -0.01 0.10 0.05 -0.04 2.03 2.14 2a1uB1 PRO 92 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2a1uB1 PRO 92 HD3 -0.02 0.23 0.14 -0.04 3.65 3.95 2a1uB1 PRO 93 HA 0.01 0.08 0.38 -0.51 4.44 4.40 2a1uB1 PRO 93 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 2a1uB1 PRO 93 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 2a1uB1 PRO 93 HG2 0.00 0.10 0.13 -0.04 2.03 2.22 2a1uB1 PRO 93 HG3 0.00 0.00 0.16 -0.04 2.03 2.15 2a1uB1 PRO 93 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 2a1uB1 PRO 93 HD3 0.01 0.13 0.29 -0.04 3.65 4.04 2a1uB1 ALA 94 H 0.00 0.12 -0.17 -0.55 8.40 7.81 2a1uB1 ALA 94 HA 0.01 0.11 0.36 -0.75 4.34 4.06 2a1uB1 ALA 94 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2a1uB1 GLU 95 H 0.00 0.19 -0.27 -0.55 8.60 7.98 2a1uB1 GLU 95 HA 0.00 0.15 0.61 -0.75 4.29 4.30 2a1uB1 GLU 95 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 2a1uB1 GLU 95 HB3 -0.00 0.04 0.08 -0.04 1.99 2.06 2a1uB1 GLU 95 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.17 2a1uB1 GLU 95 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 2a1uB1 ALA 96 H 0.01 0.37 -0.24 -0.55 8.40 7.99 2a1uB1 ALA 96 HA 0.01 0.04 0.45 -0.75 4.34 4.09 2a1uB1 ALA 96 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 2a1uB1 GLU 97 H 0.01 0.29 -0.31 -0.55 8.60 8.05 2a1uB1 GLU 97 HA 0.02 0.06 0.52 -0.75 4.29 4.13 2a1uB1 GLU 97 HB2 0.01 0.17 0.09 -0.04 2.09 2.33 2a1uB1 GLU 97 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2a1uB1 ARG 98 H 0.01 0.16 -0.35 -0.55 8.46 7.72 2a1uB1 ARG 98 HA 0.01 0.10 0.59 -0.75 4.34 4.29 2a1uB1 ARG 98 HB2 0.00 0.06 0.11 -0.04 1.90 2.03 2a1uB1 ARG 98 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 2a1uB1 ARG 98 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2a1uB1 ARG 98 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2a1uB1 ARG 98 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 2a1uB1 ARG 98 HD3 0.00 0.00 0.03 -0.04 3.22 3.21 2a1uB1 LEU 99 H 0.01 0.22 -0.65 -0.55 8.37 7.40 2a1uB1 LEU 99 HA 0.01 -0.01 0.51 -0.75 4.35 4.11 2a1uB1 LEU 99 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2a1uB1 LEU 99 HB3 0.02 0.10 0.17 -0.04 1.64 1.88 2a1uB1 LEU 99 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 2a1uB1 LEU 99 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2a1uB1 LEU 99 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2a1uB1 GLY 100 H 0.01 0.09 0.23 -0.55 8.43 8.22 2a1uB1 GLY 100 HA2 0.02 0.28 0.92 -0.51 4.01 4.72 2a1uB1 GLY 100 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 2a1uB1 PRO 101 HA 0.03 0.02 0.51 -0.51 4.44 4.49 2a1uB1 PRO 101 HB2 0.03 0.12 0.00 -0.04 2.28 2.39 2a1uB1 PRO 101 HB3 0.02 -0.09 -0.04 -0.04 2.02 1.87 2a1uB1 PRO 101 HG2 0.01 0.13 0.06 -0.04 2.03 2.20 2a1uB1 PRO 101 HG3 0.02 -0.08 0.10 -0.04 2.03 2.03 2a1uB1 PRO 101 HD2 0.02 0.20 0.21 -0.04 3.68 4.08 2a1uB1 PRO 101 HD3 0.02 0.19 0.19 -0.04 3.65 4.01 2a1uB1 LEU 102 H 0.05 0.16 -0.18 -0.55 8.37 7.85 2a1uB1 LEU 102 HA 0.16 0.10 0.35 -0.75 4.35 4.21 2a1uB1 LEU 102 HB2 0.08 0.03 0.07 -0.04 1.64 1.77 2a1uB1 LEU 102 HB3 0.05 -0.04 0.06 -0.04 1.64 1.66 2a1uB1 LEU 102 HG 0.05 0.06 -0.30 -0.04 1.64 1.41 2a1uB1 LEU 102 HD13 0.27 0.01 0.01 -0.04 0.93 1.17 2a1uB1 LEU 102 HD23 0.05 0.01 -0.01 -0.04 0.89 0.91 2a1uB1 GLN 103 H 0.03 0.09 -0.22 -0.55 8.47 7.82 2a1uB1 GLN 103 HA -0.02 0.15 0.39 -0.75 4.36 4.12 2a1uB1 GLN 103 HB2 0.01 -0.02 0.17 -0.04 2.15 2.26 2a1uB1 GLN 103 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.94 2a1uB1 GLN 103 HG2 -0.01 0.07 0.02 -0.04 2.40 2.45 2a1uB1 GLN 103 HG3 -0.01 0.12 -0.00 -0.04 2.39 2.45 2a1uB1 GLN 103 HE21 0.01 -0.10 0.02 -0.04 6.97 6.87 2a1uB1 GLN 103 HE22 0.00 0.23 -0.07 -0.04 7.69 7.80 2a1uB1 VAL 104 H 0.02 0.50 -0.03 -0.55 8.24 8.18 2a1uB1 VAL 104 HA 0.00 0.03 0.31 -0.75 4.13 3.72 2a1uB1 VAL 104 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2a1uB1 VAL 104 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2a1uB1 VAL 104 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 2a1uB1 ALA 105 H 0.07 0.74 -0.19 -0.55 8.40 8.47 2a1uB1 ALA 105 HA 0.06 -0.04 0.32 -0.75 4.34 3.93 2a1uB1 ALA 105 HB3 0.22 0.01 -0.07 -0.04 1.41 1.53 2a1uB1 ARG 106 H -0.02 0.40 -0.28 -0.55 8.46 8.01 2a1uB1 ARG 106 HA -0.38 0.08 0.47 -0.75 4.34 3.75 2a1uB1 ARG 106 HB2 -0.15 0.10 0.17 -0.04 1.90 1.97 2a1uB1 ARG 106 HB3 -0.24 -0.02 -0.01 -0.04 1.80 1.48 2a1uB1 ARG 106 HG2 -1.13 -0.01 0.03 -0.04 1.67 0.52 2a1uB1 ARG 106 HG3 -0.34 0.18 0.07 -0.04 1.67 1.54 2a1uB1 ARG 106 HD2 -0.19 0.00 0.02 -0.04 3.22 3.01 2a1uB1 ARG 106 HD3 -0.32 0.01 0.03 -0.04 3.22 2.90 2a1uB1 VAL 107 H -0.06 0.51 -0.08 -0.55 8.24 8.06 2a1uB1 VAL 107 HA -0.06 0.05 0.42 -0.75 4.13 3.78 2a1uB1 VAL 107 HB -0.02 0.09 0.14 -0.04 2.12 2.28 2a1uB1 VAL 107 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 2a1uB1 VAL 107 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.86 2a1uB1 LEU 108 H -0.02 0.64 -0.12 -0.55 8.37 8.32 2a1uB1 LEU 108 HA -0.02 -0.01 0.23 -0.75 4.35 3.79 2a1uB1 LEU 108 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 2a1uB1 LEU 108 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.49 2a1uB1 LEU 108 HG 0.01 0.19 -0.02 -0.04 1.64 1.77 2a1uB1 LEU 108 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 2a1uB1 LEU 108 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 2a1uB1 ALA 109 H -0.06 0.49 -0.30 -0.55 8.40 7.99 2a1uB1 ALA 109 HA -0.22 0.01 0.36 -0.75 4.34 3.74 2a1uB1 ALA 109 HB3 -0.10 0.04 0.06 -0.04 1.41 1.38 2a1uB1 LYS 110 H -0.10 0.45 -0.20 -0.55 8.42 8.02 2a1uB1 LYS 110 HA -0.07 0.06 0.45 -0.75 4.32 4.01 2a1uB1 LYS 110 HB2 -0.07 0.04 0.17 -0.04 1.87 1.97 2a1uB1 LYS 110 HB3 -0.05 -0.02 0.03 -0.04 1.79 1.70 2a1uB1 LYS 110 HG2 -0.12 0.05 0.06 -0.04 1.46 1.41 2a1uB1 LYS 110 HG3 -0.09 -0.07 -0.06 -0.04 1.46 1.20 2a1uB1 LYS 110 HD2 -0.06 0.07 0.06 -0.04 1.69 1.72 2a1uB1 LYS 110 HD3 -0.08 -0.06 0.01 -0.04 1.68 1.51 2a1uB1 LYS 110 HE2 -0.13 -0.08 -0.05 -0.04 2.99 2.69 2a1uB1 LYS 110 HE3 -0.08 0.17 -0.03 -0.04 2.99 3.01 2a1uB1 LEU 111 H -0.04 0.60 -0.05 -0.55 8.37 8.33 2a1uB1 LEU 111 HA -0.01 0.02 0.50 -0.75 4.35 4.10 2a1uB1 LEU 111 HB2 -0.01 0.06 0.03 -0.04 1.64 1.67 2a1uB1 LEU 111 HB3 0.00 -0.03 -0.12 -0.04 1.64 1.46 2a1uB1 LEU 111 HG -0.02 0.06 -0.04 -0.04 1.64 1.60 2a1uB1 LEU 111 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.67 2a1uB1 LEU 111 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 2a1uB1 ALA 112 H -0.06 0.72 -0.18 -0.55 8.40 8.34 2a1uB1 ALA 112 HA 0.07 -0.06 0.33 -0.75 4.34 3.93 2a1uB1 ALA 112 HB3 -0.16 0.03 0.02 -0.04 1.41 1.26 2a1uB1 GLU 113 H -0.06 0.49 -0.22 -0.55 8.60 8.27 2a1uB1 GLU 113 HA 0.10 0.06 0.49 -0.75 4.29 4.18 2a1uB1 GLU 113 HB2 -0.03 0.09 0.18 -0.04 2.09 2.29 2a1uB1 GLU 113 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2a1uB1 GLU 113 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2a1uB1 GLU 113 HG3 -0.11 0.04 0.05 -0.04 2.34 2.28 2a1uB1 LYS 114 H -0.00 0.71 0.03 -0.55 8.42 8.61 2a1uB1 LYS 114 HA 0.01 0.01 0.38 -0.75 4.32 3.96 2a1uB1 LYS 114 HB2 -0.01 0.07 0.10 -0.04 1.87 2.00 2a1uB1 LYS 114 HB3 0.00 -0.03 0.09 -0.04 1.79 1.82 2a1uB1 LYS 114 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 2a1uB1 LYS 114 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2a1uB1 LYS 114 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 2a1uB1 LYS 114 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 2a1uB1 LYS 114 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2a1uB1 LYS 114 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.91 2a1uB1 GLU 115 H 0.04 0.60 -0.31 -0.55 8.60 8.38 2a1uB1 GLU 115 HA 0.03 0.11 0.49 -0.75 4.29 4.16 2a1uB1 GLU 115 HB2 0.04 0.03 -0.08 -0.04 2.09 2.05 2a1uB1 GLU 115 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 2a1uB1 GLU 115 HG2 0.02 0.01 -0.07 -0.04 2.34 2.25 2a1uB1 GLU 115 HG3 0.02 -0.10 -0.11 -0.04 2.34 2.11 2a1uB1 LYS 116 H 0.07 0.29 -0.56 -0.55 8.42 7.66 2a1uB1 LYS 116 HA 0.10 0.09 0.32 -0.75 4.32 4.08 2a1uB1 LYS 116 HB2 0.04 0.05 -0.07 -0.04 1.87 1.85 2a1uB1 LYS 116 HB3 0.04 -0.06 0.12 -0.04 1.79 1.85 2a1uB1 VAL 117 H 0.17 0.48 0.03 -0.55 8.24 8.37 2a1uB1 VAL 117 HA 0.08 0.13 0.72 -0.75 4.13 4.30 2a1uB1 VAL 117 HB 0.12 -0.02 -0.09 -0.04 2.12 2.08 2a1uB1 VAL 117 HG13 0.08 -0.00 -0.31 -0.04 0.97 0.70 2a1uB1 VAL 117 HG23 0.27 0.00 -0.13 -0.04 0.95 1.05 2a1uB1 ASP 118 H 0.03 0.62 0.40 -0.55 8.40 8.90 2a1uB1 ASP 118 HA -0.19 0.18 0.82 -0.75 4.63 4.69 2a1uB1 ASP 118 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 2a1uB1 ASP 118 HB3 -0.11 -0.03 0.11 -0.04 2.70 2.63 2a1uB1 LEU 119 H 0.07 0.31 0.19 -0.55 8.37 8.39 2a1uB1 LEU 119 HA 0.07 0.37 0.84 -0.75 4.35 4.88 2a1uB1 LEU 119 HB2 -0.02 0.07 -0.19 -0.04 1.64 1.47 2a1uB1 LEU 119 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 2a1uB1 LEU 119 HG 0.05 -0.07 -0.41 -0.04 1.64 1.17 2a1uB1 LEU 119 HD13 0.03 0.02 -0.23 -0.04 0.93 0.71 2a1uB1 LEU 119 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.66 2a1uB1 VAL 120 H 0.27 0.60 0.34 -0.55 8.24 8.90 2a1uB1 VAL 120 HA 0.12 0.27 1.11 -0.75 4.13 4.88 2a1uB1 VAL 120 HB 0.14 -0.09 0.12 -0.04 2.12 2.25 2a1uB1 VAL 120 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.84 2a1uB1 VAL 120 HG23 0.19 0.02 -0.11 -0.04 0.95 1.02 2a1uB1 LEU 121 H 0.07 0.71 0.32 -0.55 8.37 8.92 2a1uB1 LEU 121 HA 0.06 0.32 1.10 -0.75 4.35 5.07 2a1uB1 LEU 121 HB2 0.05 0.03 0.04 -0.04 1.64 1.71 2a1uB1 LEU 121 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 2a1uB1 LEU 121 HG 0.04 -0.00 -0.23 -0.04 1.64 1.41 2a1uB1 LEU 121 HD13 0.03 0.04 -0.15 -0.04 0.93 0.81 2a1uB1 LEU 121 HD23 0.04 0.01 -0.08 -0.04 0.89 0.83 2a1uB1 LEU 122 H 0.05 0.64 0.46 -0.55 8.37 8.98 2a1uB1 LEU 122 HA 0.06 0.21 0.78 -0.75 4.35 4.63 2a1uB1 LEU 122 HB2 0.04 -0.04 0.00 -0.04 1.64 1.61 2a1uB1 LEU 122 HB3 0.05 -0.09 0.17 -0.04 1.64 1.72 2a1uB1 LEU 122 HG 0.04 0.11 -0.16 -0.04 1.64 1.58 2a1uB1 LEU 122 HD13 0.04 -0.01 -0.34 -0.04 0.93 0.58 2a1uB1 LEU 122 HD23 0.03 -0.04 -0.17 -0.04 0.89 0.66 2a1uB1 GLY 123 H 0.08 0.13 0.12 -0.55 8.43 8.21 2a1uB1 GLY 123 HA2 0.16 0.28 0.78 -0.51 4.01 4.72 2a1uB1 GLY 123 HA3 0.18 -0.13 0.06 -0.51 4.01 3.61 2a1uB1 LYS 124 H 0.05 0.59 0.21 -0.55 8.42 8.72 2a1uB1 LYS 124 HA 0.04 0.04 0.42 -0.75 4.32 4.07 2a1uB1 LYS 124 HB2 0.22 0.02 0.03 -0.04 1.87 2.09 2a1uB1 LYS 124 HB3 0.14 -0.01 -0.24 -0.04 1.79 1.64 2a1uB1 LYS 124 HG2 -0.20 0.13 0.11 -0.04 1.46 1.45 2a1uB1 LYS 124 HG3 -0.67 -0.04 -0.13 -0.04 1.46 0.58 2a1uB1 LYS 124 HD2 -0.32 0.03 -0.06 -0.04 1.69 1.31 2a1uB1 LYS 124 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.57 2a1uB1 LYS 124 HE2 -0.25 -0.06 0.03 -0.04 2.99 2.67 2a1uB1 LYS 124 HE3 -0.38 0.02 -0.06 -0.04 2.99 2.53 2a1uB1 GLN 125 H -0.43 0.16 -0.11 -0.55 8.47 7.54 2a1uB1 GLN 125 HA -0.09 -0.06 0.28 -0.75 4.36 3.74 2a1uB1 GLN 125 HB2 -0.12 -0.14 0.04 -0.04 2.15 1.89 2a1uB1 GLN 125 HB3 -0.21 0.25 -0.07 -0.04 2.02 1.95 2a1uB1 GLN 125 HG2 -0.77 -0.04 -0.17 -0.04 2.40 1.37 2a1uB1 GLN 125 HG3 -0.30 -0.04 -0.36 -0.04 2.39 1.65 2a1uB1 GLN 125 HE21 -0.14 0.12 -0.10 -0.04 6.97 6.81 2a1uB1 GLN 125 HE22 -0.24 -0.04 -0.15 -0.04 7.69 7.23 2a1uB1 ALA 126 H -0.02 0.04 0.17 -0.55 8.40 8.05 2a1uB1 ALA 126 HA 0.10 0.12 0.81 -0.75 4.34 4.62 2a1uB1 ALA 126 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 2a1uB1 ILE 127 H 0.11 0.16 0.19 -0.55 8.25 8.16 2a1uB1 ILE 127 HA 0.09 0.17 0.28 -0.75 4.18 3.96 2a1uB1 ILE 127 HB 0.10 0.15 0.14 -0.04 1.89 2.24 2a1uB1 ILE 127 HG12 0.10 -0.17 0.15 -0.04 1.49 1.53 2a1uB1 ILE 127 HG13 0.07 0.02 -0.08 -0.04 1.21 1.18 2a1uB1 ILE 127 HG23 0.22 -0.00 0.04 -0.04 0.93 1.15 2a1uB1 ILE 127 HD13 0.10 0.06 0.00 -0.04 0.88 1.00 2a1uB1 ASP 128 H 0.05 -0.16 -0.32 -0.55 8.40 7.42 2a1uB1 ASP 128 HA 0.02 0.30 0.85 -0.75 4.63 5.06 2a1uB1 ASP 128 HB2 0.02 0.10 0.06 -0.04 2.71 2.85 2a1uB1 ASP 128 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 2a1uB1 ASP 129 H 0.03 -0.04 0.06 -0.55 8.40 7.90 2a1uB1 ASP 129 HA 0.01 0.25 0.49 -0.75 4.63 4.63 2a1uB1 ASP 129 HB2 0.01 0.08 0.12 -0.04 2.71 2.89 2a1uB1 ASP 129 HB3 0.02 0.08 0.11 -0.04 2.70 2.88 2a1uB1 ASP 130 H 0.01 0.20 -0.21 -0.55 8.40 7.85 2a1uB1 ASP 130 HA -0.02 0.05 0.27 -0.75 4.63 4.18 2a1uB1 ASP 130 HB2 0.00 0.17 -0.43 -0.04 2.71 2.41 2a1uB1 ASP 130 HB3 -0.01 0.00 0.17 -0.04 2.70 2.81 2a1uB1 CYS 131 H -0.01 -0.17 -0.21 -0.55 8.50 7.56 2a1uB1 CYS 131 HA -0.01 0.29 0.35 -0.75 4.58 4.46 2a1uB1 CYS 131 HB2 0.00 -0.22 0.11 -0.04 2.97 2.83 2a1uB1 CYS 131 HB3 0.00 -0.03 -0.08 -0.04 2.97 2.83 2a1uB1 ASN 132 H -0.03 -0.19 0.07 -0.55 8.53 7.83 2a1uB1 ASN 132 HA -0.02 0.24 0.50 -0.75 4.76 4.72 2a1uB1 ASN 132 HB2 -0.09 -0.06 -0.16 -0.04 2.88 2.53 2a1uB1 ASN 132 HB3 -0.02 0.26 0.23 -0.04 2.79 3.22 2a1uB1 ASN 132 HD21 -0.30 -0.04 -0.02 -0.04 7.03 6.63 2a1uB1 ASN 132 HD22 -0.21 0.02 -0.04 -0.04 7.74 7.48 2a1uB1 GLN 133 H 0.01 -0.25 0.06 -0.55 8.47 7.74 2a1uB1 GLN 133 HA 0.01 0.32 0.87 -0.75 4.36 4.81 2a1uB1 GLN 133 HB2 0.01 -0.15 -0.05 -0.04 2.15 1.92 2a1uB1 GLN 133 HB3 0.00 0.00 -0.09 -0.04 2.02 1.89 2a1uB1 GLN 133 HG2 0.00 0.08 -0.07 -0.04 2.40 2.37 2a1uB1 GLN 133 HG3 0.00 0.27 -0.66 -0.04 2.39 1.97 2a1uB1 GLN 133 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 2a1uB1 GLN 133 HE22 0.00 0.14 -0.01 -0.04 7.69 7.78 2a1uB1 THR 134 H 0.01 -0.06 0.13 -0.55 8.28 7.81 2a1uB1 THR 134 HA 0.02 0.11 0.18 -0.75 4.39 3.95 2a1uB1 THR 134 HB 0.02 0.02 0.05 -0.04 4.32 4.38 2a1uB1 THR 134 HG23 0.03 0.05 -0.12 -0.04 1.22 1.13 2a1uB1 GLY 135 H 0.01 0.08 -0.15 -0.55 8.43 7.84 2a1uB1 GLY 135 HA2 0.01 0.11 0.27 -0.51 4.01 3.90 2a1uB1 GLY 135 HA3 0.01 0.06 0.14 -0.51 4.01 3.71 2a1uB1 GLN 136 H -0.02 0.06 -0.28 -0.55 8.47 7.69 2a1uB1 GLN 136 HA -0.05 0.07 0.34 -0.75 4.36 3.97 2a1uB1 GLN 136 HB2 -0.03 0.13 0.05 -0.04 2.15 2.25 2a1uB1 GLN 136 HB3 -0.06 0.05 -0.06 -0.04 2.02 1.92 2a1uB1 GLN 136 HG2 -0.04 0.08 -0.02 -0.04 2.40 2.38 2a1uB1 GLN 136 HG3 -0.08 -0.05 -0.05 -0.04 2.39 2.17 2a1uB1 GLN 136 HE21 0.16 0.07 -0.10 -0.04 6.97 7.05 2a1uB1 GLN 136 HE22 0.09 0.03 -0.01 -0.04 7.69 7.77 2a1uB1 MET 137 H -0.05 0.47 -0.15 -0.55 8.47 8.18 2a1uB1 MET 137 HA -0.27 0.08 0.48 -0.75 4.52 4.06 2a1uB1 MET 137 HB2 -0.01 -0.00 -0.00 -0.04 2.15 2.09 2a1uB1 MET 137 HB3 -0.12 0.01 -0.06 -0.04 2.03 1.82 2a1uB1 MET 137 HG2 -0.13 0.04 -0.05 -0.04 2.63 2.45 2a1uB1 MET 137 HG3 -0.05 0.13 -0.06 -0.04 2.56 2.54 2a1uB1 MET 137 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.04 2a1uB1 THR 138 H -0.02 0.56 -0.13 -0.55 8.28 8.15 2a1uB1 THR 138 HA 0.09 0.08 0.36 -0.75 4.39 4.17 2a1uB1 THR 138 HB -0.01 0.08 0.15 -0.04 4.32 4.50 2a1uB1 THR 138 HG23 -0.08 0.00 -0.21 -0.04 1.22 0.90 2a1uB1 ALA 139 H -0.03 0.58 -0.05 -0.55 8.40 8.34 2a1uB1 ALA 139 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2a1uB1 ALA 139 HB3 0.02 0.07 -0.05 -0.04 1.41 1.41 2a1uB1 GLY 140 H -0.14 0.40 -0.33 -0.55 8.43 7.82 2a1uB1 GLY 140 HA2 -0.10 0.02 0.41 -0.51 4.01 3.83 2a1uB1 GLY 140 HA3 -0.25 0.00 0.30 -0.51 4.01 3.56 2a1uB1 PHE 141 H -0.21 0.55 -0.05 -0.55 8.34 8.08 2a1uB1 PHE 141 HA -0.07 0.02 0.51 -0.75 4.62 4.32 2a1uB1 PHE 141 HB2 -0.13 0.10 0.12 -0.04 3.15 3.20 2a1uB1 PHE 141 HB3 -0.11 -0.03 0.01 -0.04 3.06 2.90 2a1uB1 PHE 141 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.04 2a1uB1 PHE 141 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.20 2a1uB1 PHE 141 HZ -0.03 -0.07 -0.02 -0.04 7.32 7.15 2a1uB1 LEU 142 H -0.15 0.41 -0.21 -0.55 8.37 7.88 2a1uB1 LEU 142 HA -0.27 0.07 0.48 -0.75 4.35 3.88 2a1uB1 LEU 142 HB2 -0.68 0.02 0.04 -0.04 1.64 0.99 2a1uB1 LEU 142 HB3 -1.91 0.02 -0.06 -0.04 1.64 -0.35 2a1uB1 LEU 142 HG -0.44 -0.05 -0.02 -0.04 1.64 1.09 2a1uB1 LEU 142 HD13 -1.34 -0.03 -0.20 -0.04 0.93 -0.68 2a1uB1 LEU 142 HD23 -0.67 0.04 0.00 -0.04 0.89 0.22 2a1uB1 ASP 143 H -0.05 0.21 -0.47 -0.55 8.40 7.55 2a1uB1 ASP 143 HA 0.05 -0.01 0.29 -0.75 4.63 4.20 2a1uB1 ASP 143 HB2 0.11 0.19 0.23 -0.04 2.71 3.20 2a1uB1 ASP 143 HB3 0.09 -0.10 0.23 -0.04 2.70 2.88 2a1uB1 TRP 144 H 0.13 0.42 0.00 -0.55 7.97 7.98 2a1uB1 TRP 144 HA -0.01 0.28 0.85 -0.75 4.62 4.98 2a1uB1 TRP 144 HB2 -0.00 -0.19 -0.05 -0.04 3.23 2.95 2a1uB1 TRP 144 HB3 -0.01 0.10 0.03 -0.04 3.23 3.31 2a1uB1 TRP 144 HD1 0.01 0.16 -0.56 -0.04 7.22 6.79 2a1uB1 TRP 144 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 2a1uB1 TRP 144 HE3 0.00 -0.11 -0.51 -0.04 7.59 6.93 2a1uB1 TRP 144 HZ2 0.01 0.02 -0.10 -0.04 7.44 7.33 2a1uB1 TRP 144 HZ3 0.01 -0.14 -0.32 -0.04 7.13 6.64 2a1uB1 TRP 144 HH2 0.01 0.12 -0.19 -0.04 7.19 7.09 2a1uB1 PRO 145 HA 0.05 0.04 0.62 -0.51 4.44 4.64 2a1uB1 PRO 145 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.19 2a1uB1 PRO 145 HB3 0.01 0.00 0.15 -0.04 2.02 2.15 2a1uB1 PRO 145 HG2 -0.01 -0.10 0.08 -0.04 2.03 1.95 2a1uB1 PRO 145 HG3 -0.04 0.06 0.15 -0.04 2.03 2.15 2a1uB1 PRO 145 HD2 0.00 0.49 0.42 -0.04 3.68 4.54 2a1uB1 PRO 145 HD3 0.03 0.10 0.21 -0.04 3.65 3.95 2a1uB1 GLN 146 H 0.00 0.17 0.18 -0.55 8.47 8.28 2a1uB1 GLN 146 HA 0.02 0.32 0.92 -0.75 4.36 4.87 2a1uB1 GLN 146 HB2 -0.05 -0.11 -0.11 -0.04 2.15 1.84 2a1uB1 GLN 146 HB3 -0.00 0.08 -0.09 -0.04 2.02 1.97 2a1uB1 GLN 146 HG2 -0.04 0.02 0.13 -0.04 2.40 2.47 2a1uB1 GLN 146 HG3 -0.09 -0.08 -0.11 -0.04 2.39 2.07 2a1uB1 GLN 146 HE21 -0.07 0.00 -0.03 -0.04 6.97 6.83 2a1uB1 GLN 146 HE22 -0.13 -0.05 -0.06 -0.04 7.69 7.41 2a1uB1 GLY 147 H -0.02 0.60 0.17 -0.55 8.43 8.63 2a1uB1 GLY 147 HA2 -0.08 0.16 0.74 -0.51 4.01 4.32 2a1uB1 GLY 147 HA3 -0.04 0.03 0.33 -0.51 4.01 3.82 2a1uB1 THR 148 H -0.25 0.22 -0.07 -0.55 8.28 7.63 2a1uB1 THR 148 HA -0.18 -0.05 0.64 -0.75 4.39 4.05 2a1uB1 THR 148 HB -1.20 -0.00 -0.02 -0.04 4.32 3.06 2a1uB1 THR 148 HG23 -0.23 -0.01 -0.14 -0.04 1.22 0.80 2a1uB1 PHE 149 H 0.12 0.05 0.10 -0.55 8.34 8.06 2a1uB1 PHE 149 HA 0.01 -0.07 0.26 -0.75 4.62 4.06 2a1uB1 PHE 149 HB2 0.00 0.11 0.30 -0.04 3.15 3.52 2a1uB1 PHE 149 HB3 0.00 -0.05 0.19 -0.04 3.06 3.15 2a1uB1 PHE 149 HD2 -0.03 0.14 0.01 -0.04 7.28 7.37 2a1uB1 PHE 149 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.29 2a1uB1 PHE 149 HZ -0.03 0.04 -0.02 -0.04 7.32 7.27 2a1uB1 ALA 150 H 0.08 0.58 0.10 -0.55 8.40 8.61 2a1uB1 ALA 150 HA 0.05 0.26 0.48 -0.75 4.34 4.37 2a1uB1 ALA 150 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2a1uB1 SER 151 H 0.05 0.65 0.38 -0.55 8.46 8.99 2a1uB1 SER 151 HA 0.05 0.04 0.65 -0.75 4.49 4.48 2a1uB1 SER 151 HB2 0.04 0.06 -0.05 -0.04 3.95 3.95 2a1uB1 SER 151 HB3 0.06 -0.08 -0.07 -0.04 3.93 3.80 2a1uB1 GLN 152 H 0.03 0.26 0.29 -0.55 8.47 8.50 2a1uB1 GLN 152 HA 0.02 0.20 0.40 -0.75 4.36 4.22 2a1uB1 GLN 152 HB2 0.02 0.08 -0.07 -0.04 2.15 2.14 2a1uB1 GLN 152 HB3 0.01 -0.13 0.04 -0.04 2.02 1.90 2a1uB1 GLN 152 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 2a1uB1 GLN 152 HG3 0.01 0.09 0.11 -0.04 2.39 2.56 2a1uB1 GLN 152 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2a1uB1 GLN 152 HE22 0.01 0.05 -0.02 -0.04 7.69 7.68 2a1uB1 VAL 153 H 0.01 0.30 0.11 -0.55 8.24 8.12 2a1uB1 VAL 153 HA 0.01 0.23 0.92 -0.75 4.13 4.54 2a1uB1 VAL 153 HB 0.01 0.01 0.00 -0.04 2.12 2.10 2a1uB1 VAL 153 HG13 0.01 -0.00 -0.24 -0.04 0.97 0.70 2a1uB1 VAL 153 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 2a1uB1 THR 154 H -0.00 0.63 0.22 -0.55 8.28 8.59 2a1uB1 THR 154 HA -0.00 0.15 0.80 -0.75 4.39 4.59 2a1uB1 THR 154 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 2a1uB1 THR 154 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2a1uB1 LEU 155 H -0.01 0.18 0.08 -0.55 8.37 8.08 2a1uB1 LEU 155 HA -0.02 0.13 0.72 -0.75 4.35 4.43 2a1uB1 LEU 155 HB2 -0.01 -0.01 0.16 -0.04 1.64 1.75 2a1uB1 LEU 155 HB3 -0.02 0.08 -0.00 -0.04 1.64 1.67 2a1uB1 LEU 155 HG -0.01 -0.09 -0.08 -0.04 1.64 1.41 2a1uB1 LEU 155 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.81 2a1uB1 LEU 155 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2a1uB1 GLU 156 H -0.02 1.02 0.25 -0.55 8.60 9.30 2a1uB1 GLU 156 HA -0.01 0.16 0.81 -0.75 4.29 4.49 2a1uB1 GLU 156 HB2 -0.02 0.01 -0.02 -0.04 2.09 2.02 2a1uB1 GLU 156 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 2a1uB1 GLU 156 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 2a1uB1 GLU 156 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.10 2a1uB1 GLY 157 H -0.02 0.25 -0.07 -0.55 8.43 8.04 2a1uB1 GLY 157 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 2a1uB1 GLY 157 HA3 -0.02 0.04 0.67 -0.51 4.01 4.19 2a1uB1 ASP 158 H -0.03 0.18 0.19 -0.55 8.40 8.19 2a1uB1 ASP 158 HA -0.05 0.21 0.78 -0.75 4.63 4.82 2a1uB1 ASP 158 HB2 -0.06 0.06 0.22 -0.04 2.71 2.89 2a1uB1 ASP 158 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2a1uB1 LYS 159 H -0.04 0.18 -0.60 -0.55 8.42 7.41 2a1uB1 LYS 159 HA -0.05 0.23 1.00 -0.75 4.32 4.74 2a1uB1 LYS 159 HB2 -0.03 0.07 -0.01 -0.04 1.87 1.86 2a1uB1 LYS 159 HB3 -0.03 0.01 -0.05 -0.04 1.79 1.68 2a1uB1 LYS 159 HG2 -0.03 -0.13 -0.42 -0.04 1.46 0.84 2a1uB1 LYS 159 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.32 2a1uB1 LYS 159 HD2 -0.03 0.02 -0.21 -0.04 1.69 1.43 2a1uB1 LYS 159 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.62 2a1uB1 LYS 159 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 2a1uB1 LYS 159 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2a1uB1 LEU 160 H -0.04 0.77 0.28 -0.55 8.37 8.84 2a1uB1 LEU 160 HA -0.02 0.22 1.00 -0.75 4.35 4.79 2a1uB1 LEU 160 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.58 2a1uB1 LEU 160 HB3 -0.02 -0.07 -0.17 -0.04 1.64 1.34 2a1uB1 LEU 160 HG -0.03 0.04 -0.22 -0.04 1.64 1.40 2a1uB1 LEU 160 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 2a1uB1 LEU 160 HD23 -0.01 0.02 -0.25 -0.04 0.89 0.61 2a1uB1 LYS 161 H -0.01 0.83 0.32 -0.55 8.42 9.00 2a1uB1 LYS 161 HA -0.01 0.33 1.10 -0.75 4.32 4.98 2a1uB1 LYS 161 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2a1uB1 LYS 161 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 2a1uB1 LYS 161 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.35 2a1uB1 LYS 161 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2a1uB1 LYS 161 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 2a1uB1 LYS 161 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 2a1uB1 VAL 162 H -0.01 0.60 0.26 -0.55 8.24 8.54 2a1uB1 VAL 162 HA 0.00 0.31 1.03 -0.75 4.13 4.72 2a1uB1 VAL 162 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 2a1uB1 VAL 162 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.68 2a1uB1 VAL 162 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.65 2a1uB1 GLU 163 H 0.01 0.46 0.28 -0.55 8.60 8.81 2a1uB1 GLU 163 HA 0.01 0.27 1.01 -0.75 4.29 4.83 2a1uB1 GLU 163 HB2 0.02 -0.12 0.13 -0.04 2.09 2.08 2a1uB1 GLU 163 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2a1uB1 GLU 163 HG2 0.01 0.01 -0.09 -0.04 2.34 2.22 2a1uB1 GLU 163 HG3 0.01 0.01 -0.08 -0.04 2.34 2.23 2a1uB1 ARG 164 H 0.02 0.71 0.39 -0.55 8.46 9.03 2a1uB1 ARG 164 HA 0.06 0.16 0.86 -0.75 4.34 4.67 2a1uB1 ARG 164 HB2 0.04 -0.13 -0.13 -0.04 1.90 1.64 2a1uB1 ARG 164 HB3 0.03 0.24 -0.04 -0.04 1.80 1.99 2a1uB1 ARG 164 HG2 -0.03 -0.03 -0.33 -0.04 1.67 1.24 2a1uB1 ARG 164 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.53 2a1uB1 ARG 164 HD2 -0.07 -0.05 -0.05 -0.04 3.22 3.01 2a1uB1 ARG 164 HD3 -0.03 -0.04 -0.11 -0.04 3.22 2.99 2a1uB1 ALA 165 H 0.16 0.62 0.31 -0.55 8.40 8.94 2a1uB1 ALA 165 HA 0.07 0.16 0.85 -0.75 4.34 4.67 2a1uB1 ALA 165 HB3 0.07 -0.02 0.13 -0.04 1.41 1.55 2a1uB1 ILE 166 H 0.06 0.67 0.33 -0.55 8.25 8.77 2a1uB1 ILE 166 HA 0.12 0.17 0.74 -0.75 4.18 4.46 2a1uB1 ILE 166 HB 0.06 -0.11 0.05 -0.04 1.89 1.85 2a1uB1 ILE 166 HG12 0.04 0.03 -0.39 -0.04 1.49 1.13 2a1uB1 ILE 166 HG13 0.04 -0.15 -0.47 -0.04 1.21 0.59 2a1uB1 ILE 166 HG23 0.08 0.02 -0.27 -0.04 0.93 0.72 2a1uB1 ILE 166 HD13 0.03 0.03 -0.26 -0.04 0.88 0.64 2a1uB1 ASP 167 H 0.04 0.14 0.11 -0.55 8.40 8.14 2a1uB1 ASP 167 HA 0.00 0.11 0.30 -0.75 4.63 4.29 2a1uB1 ASP 167 HB2 0.01 -0.03 0.13 -0.04 2.71 2.79 2a1uB1 ASP 167 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 2a1uB1 GLY 168 H 0.02 0.02 -0.20 -0.55 8.43 7.72 2a1uB1 GLY 168 HA2 0.01 0.16 0.48 -0.51 4.01 4.15 2a1uB1 GLY 168 HA3 0.01 -0.02 0.27 -0.51 4.01 3.77 2a1uB1 GLY 169 H 0.02 0.40 -0.45 -0.55 8.43 7.85 2a1uB1 GLY 169 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 2a1uB1 GLY 169 HA3 0.02 0.08 0.44 -0.51 4.01 4.03 2a1uB1 LEU 170 H 0.02 0.22 0.13 -0.55 8.37 8.20 2a1uB1 LEU 170 HA 0.04 0.29 1.04 -0.75 4.35 4.96 2a1uB1 LEU 170 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 2a1uB1 LEU 170 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2a1uB1 LEU 170 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 2a1uB1 LEU 170 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 2a1uB1 LEU 170 HD23 0.04 0.01 -0.16 -0.04 0.89 0.73 2a1uB1 GLU 171 H 0.03 0.52 0.33 -0.55 8.60 8.94 2a1uB1 GLU 171 HA 0.01 0.13 0.43 -0.75 4.29 4.11 2a1uB1 GLU 171 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 2a1uB1 GLU 171 HB3 0.02 0.00 -0.08 -0.04 1.99 1.89 2a1uB1 GLU 171 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 2a1uB1 GLU 171 HG3 0.00 0.04 -0.37 -0.04 2.34 1.97 2a1uB1 THR 172 H 0.00 0.22 0.17 -0.55 8.28 8.13 2a1uB1 THR 172 HA 0.00 0.35 1.11 -0.75 4.39 5.09 2a1uB1 THR 172 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 2a1uB1 THR 172 HG23 0.00 0.02 -0.16 -0.04 1.22 1.03 2a1uB1 LEU 173 H -0.01 0.59 0.35 -0.55 8.37 8.75 2a1uB1 LEU 173 HA -0.01 0.16 0.85 -0.75 4.35 4.60 2a1uB1 LEU 173 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.55 2a1uB1 LEU 173 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 2a1uB1 LEU 173 HG -0.02 -0.03 -0.20 -0.04 1.64 1.36 2a1uB1 LEU 173 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2a1uB1 LEU 173 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.76 2a1uB1 ARG 174 H -0.01 0.21 0.16 -0.55 8.46 8.27 2a1uB1 ARG 174 HA -0.02 0.38 0.97 -0.75 4.34 4.92 2a1uB1 ARG 174 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 2a1uB1 ARG 174 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 2a1uB1 ARG 174 HG2 -0.02 -0.01 -0.27 -0.04 1.67 1.32 2a1uB1 ARG 174 HG3 -0.02 0.08 -0.13 -0.04 1.67 1.56 2a1uB1 ARG 174 HD2 -0.02 0.01 -0.10 -0.04 3.22 3.07 2a1uB1 ARG 174 HD3 -0.02 -0.00 -0.12 -0.04 3.22 3.05 2a1uB1 LEU 175 H -0.02 0.76 0.28 -0.55 8.37 8.83 2a1uB1 LEU 175 HA -0.03 0.14 0.94 -0.75 4.35 4.65 2a1uB1 LEU 175 HB2 -0.03 -0.05 -0.08 -0.04 1.64 1.44 2a1uB1 LEU 175 HB3 -0.03 0.11 -0.06 -0.04 1.64 1.62 2a1uB1 LEU 175 HG -0.02 -0.03 -0.23 -0.04 1.64 1.33 2a1uB1 LEU 175 HD13 -0.01 -0.02 -0.37 -0.04 0.93 0.49 2a1uB1 LEU 175 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.60 2a1uB1 LYS 176 H -0.04 0.13 0.15 -0.55 8.42 8.10 2a1uB1 LYS 176 HA -0.06 0.08 0.77 -0.75 4.32 4.35 2a1uB1 LYS 176 HB2 -0.04 -0.09 0.16 -0.04 1.87 1.85 2a1uB1 LYS 176 HB3 -0.07 0.07 0.10 -0.04 1.79 1.85 2a1uB1 LYS 176 HG2 -0.08 0.22 0.04 -0.04 1.46 1.61 2a1uB1 LYS 176 HG3 -0.05 -0.05 0.10 -0.04 1.46 1.42 2a1uB1 LEU 177 H -0.11 0.48 0.28 -0.55 8.37 8.47 2a1uB1 LEU 177 HA -0.24 -0.01 0.41 -0.75 4.35 3.75 2a1uB1 LEU 177 HB2 -0.13 0.05 0.09 -0.04 1.64 1.61 2a1uB1 LEU 177 HB3 -0.20 0.04 0.06 -0.04 1.64 1.49 2a1uB1 LEU 177 HG -0.09 -0.09 -0.39 -0.04 1.64 1.04 2a1uB1 LEU 177 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.69 2a1uB1 LEU 177 HD23 -0.11 0.03 -0.14 -0.04 0.89 0.63 2a1uB1 PRO 178 HA -0.54 0.24 0.53 -0.51 4.44 4.16 2a1uB1 PRO 178 HB2 -3.70 -0.03 -0.09 -0.04 2.28 -1.59 2a1uB1 PRO 178 HB3 -0.97 0.05 0.18 -0.04 2.02 1.24 2a1uB1 PRO 178 HG2 -1.18 0.02 0.07 -0.04 2.03 0.91 2a1uB1 PRO 178 HG3 -0.47 0.01 0.09 -0.04 2.03 1.62 2a1uB1 PRO 178 HD2 -0.55 0.06 0.17 -0.04 3.68 3.32 2a1uB1 PRO 178 HD3 -0.33 0.10 0.50 -0.04 3.65 3.88 2a1uB1 ALA 179 H -0.34 0.46 0.31 -0.55 8.40 8.28 2a1uB1 ALA 179 HA 0.07 0.25 0.84 -0.75 4.34 4.75 2a1uB1 ALA 179 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.16 2a1uB1 VAL 180 H 0.17 0.67 0.28 -0.55 8.24 8.81 2a1uB1 VAL 180 HA 0.17 0.20 0.97 -0.75 4.13 4.71 2a1uB1 VAL 180 HB 0.11 0.00 0.06 -0.04 2.12 2.25 2a1uB1 VAL 180 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 2a1uB1 VAL 180 HG23 0.23 -0.00 -0.17 -0.04 0.95 0.96 2a1uB1 VAL 181 H 0.07 0.80 0.35 -0.55 8.24 8.91 2a1uB1 VAL 181 HA 0.01 0.18 0.86 -0.75 4.13 4.43 2a1uB1 VAL 181 HB 0.04 -0.00 -0.01 -0.04 2.12 2.10 2a1uB1 VAL 181 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 2a1uB1 VAL 181 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.66 2a1uB1 THR 182 H -0.01 0.43 0.24 -0.55 8.28 8.39 2a1uB1 THR 182 HA 0.05 0.34 0.97 -0.75 4.39 5.00 2a1uB1 THR 182 HB 0.05 0.09 -0.45 -0.04 4.32 3.97 2a1uB1 THR 182 HG23 0.01 0.00 -0.21 -0.04 1.22 0.97 2a1uB1 ALA 183 H 0.10 0.47 0.32 -0.55 8.40 8.74 2a1uB1 ALA 183 HA 0.10 0.14 0.42 -0.75 4.34 4.24 2a1uB1 ALA 183 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 2a1uB1 ASP 184 H 0.13 0.71 0.26 -0.55 8.40 8.95 2a1uB1 ASP 184 HA 0.25 0.01 0.71 -0.75 4.63 4.85 2a1uB1 ASP 184 HB2 0.17 -0.04 -0.16 -0.04 2.71 2.64 2a1uB1 ASP 184 HB3 0.11 0.19 -0.08 -0.04 2.70 2.88 2a1uB1 LEU 185 H 0.29 0.14 0.16 -0.55 8.37 8.42 2a1uB1 LEU 185 HA -0.06 0.09 0.45 -0.75 4.35 4.07 2a1uB1 LEU 185 HB2 0.05 -0.03 0.12 -0.04 1.64 1.74 2a1uB1 LEU 185 HB3 -0.06 0.10 -0.03 -0.04 1.64 1.60 2a1uB1 LEU 185 HG -0.23 -0.06 0.06 -0.04 1.64 1.37 2a1uB1 LEU 185 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 2a1uB1 LEU 185 HD23 -0.63 -0.00 -0.00 -0.04 0.89 0.21 2a1uB1 ARG 186 H 0.06 0.00 -0.22 -0.55 8.46 7.76 2a1uB1 ARG 186 HA 0.01 0.14 0.53 -0.75 4.34 4.26 2a1uB1 ARG 186 HB2 0.04 -0.04 0.02 -0.04 1.90 1.88 2a1uB1 ARG 186 HB3 0.02 0.08 0.06 -0.04 1.80 1.93 2a1uB1 ARG 186 HG2 0.03 -0.12 -0.01 -0.04 1.67 1.53 2a1uB1 ARG 186 HG3 0.03 0.02 -0.00 -0.04 1.67 1.67 2a1uB1 ARG 186 HD2 0.00 0.05 -0.05 -0.04 3.22 3.19 2a1uB1 ARG 186 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2a1uB1 LEU 187 H 0.05 0.29 -0.47 -0.55 8.37 7.70 2a1uB1 LEU 187 HA 0.03 0.11 0.14 -0.75 4.35 3.88 2a1uB1 LEU 187 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 2a1uB1 LEU 187 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2a1uB1 LEU 187 HG 0.03 0.03 -0.31 -0.04 1.64 1.35 2a1uB1 LEU 187 HD13 0.03 0.02 -0.44 -0.04 0.93 0.50 2a1uB1 LEU 187 HD23 0.05 -0.03 -0.19 -0.04 0.89 0.68 2a1uB1 ASN 188 H 0.01 0.24 -0.08 -0.55 8.53 8.16 2a1uB1 ASN 188 HA 0.00 0.16 0.53 -0.75 4.76 4.70 2a1uB1 ASN 188 HB2 0.00 -0.04 -0.03 -0.04 2.88 2.78 2a1uB1 ASN 188 HB3 0.01 0.11 -0.23 -0.04 2.79 2.64 2a1uB1 ASN 188 HD21 0.02 0.33 -0.02 -0.04 7.03 7.31 2a1uB1 ASN 188 HD22 0.02 0.01 -0.25 -0.04 7.74 7.48 2a1uB1 GLU 189 H -0.00 0.20 0.05 -0.55 8.60 8.29 2a1uB1 GLU 189 HA -0.02 0.19 0.87 -0.75 4.29 4.57 2a1uB1 GLU 189 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.16 2a1uB1 GLU 189 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 2a1uB1 PRO 190 HA -0.00 -0.01 0.36 -0.51 4.44 4.28 2a1uB1 PRO 190 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 2a1uB1 PRO 190 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.98 2a1uB1 PRO 190 HG2 -0.05 -0.02 -0.03 -0.04 2.03 1.88 2a1uB1 PRO 190 HG3 -0.03 -0.00 -0.23 -0.04 2.03 1.73 2a1uB1 PRO 190 HD2 -0.04 0.07 0.17 -0.04 3.68 3.83 2a1uB1 PRO 190 HD3 -0.04 0.35 0.07 -0.04 3.65 3.99 2a1uB1 ARG 191 H 0.01 0.08 0.16 -0.55 8.46 8.15 2a1uB1 ARG 191 HA 0.04 0.09 0.53 -0.75 4.34 4.24 2a1uB1 ARG 191 HB2 0.04 0.01 0.12 -0.04 1.90 2.03 2a1uB1 ARG 191 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 2a1uB1 ARG 191 HG2 0.00 -0.11 0.01 -0.04 1.67 1.53 2a1uB1 ARG 191 HG3 0.00 0.04 -0.37 -0.04 1.67 1.31 2a1uB1 ARG 191 HD2 -0.00 0.24 0.06 -0.04 3.22 3.48 2a1uB1 ARG 191 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2a1uB1 TYR 192 H 0.16 0.12 0.15 -0.55 8.29 8.16 2a1uB1 TYR 192 HA -0.00 0.09 0.73 -0.75 4.56 4.62 2a1uB1 TYR 192 HB2 -0.00 0.03 0.08 -0.04 3.06 3.12 2a1uB1 TYR 192 HB3 -0.00 -0.02 0.09 -0.04 2.98 3.00 2a1uB1 TYR 192 HD2 -0.00 -0.03 -0.15 -0.04 7.15 6.93 2a1uB1 TYR 192 HE2 0.00 -0.07 -0.05 -0.04 6.85 6.69 2a1uB1 ALA 193 H -0.46 0.14 0.04 -0.55 8.40 7.58 2a1uB1 ALA 193 HA -0.12 0.16 0.61 -0.75 4.34 4.24 2a1uB1 ALA 193 HB3 -0.17 0.01 -0.04 -0.04 1.41 1.16 2a1uB1 THR 194 H -0.04 0.23 0.15 -0.55 8.28 8.08 2a1uB1 THR 194 HA 0.08 0.09 0.46 -0.75 4.39 4.27 2a1uB1 THR 194 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 2a1uB1 THR 194 HG23 0.11 0.06 0.07 -0.04 1.22 1.41 2a1uB1 LEU 195 H 0.05 0.15 0.15 -0.55 8.37 8.18 2a1uB1 LEU 195 HA -0.01 0.08 0.43 -0.75 4.35 4.10 2a1uB1 LEU 195 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 2a1uB1 LEU 195 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 2a1uB1 LEU 195 HG 0.04 -0.01 0.08 -0.04 1.64 1.70 2a1uB1 LEU 195 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2a1uB1 LEU 195 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2a1uB1 PRO 196 HA 0.00 0.09 0.57 -0.51 4.44 4.59 2a1uB1 PRO 196 HB2 0.01 0.03 0.04 -0.04 2.28 2.31 2a1uB1 PRO 196 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2a1uB1 PRO 196 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 2a1uB1 PRO 196 HG3 0.01 0.07 0.06 -0.04 2.03 2.14 2a1uB1 PRO 196 HD2 0.03 -0.01 -0.02 -0.04 3.68 3.64 2a1uB1 PRO 196 HD3 0.02 0.10 0.10 -0.04 3.65 3.84 2a1uB1 ASN 197 H -0.00 0.09 -0.23 -0.55 8.53 7.85 2a1uB1 ASN 197 HA -0.01 0.06 0.42 -0.75 4.76 4.48 2a1uB1 ASN 197 HB2 -0.03 0.00 0.14 -0.04 2.88 2.95 2a1uB1 ASN 197 HB3 -0.02 0.32 0.11 -0.04 2.79 3.15 2a1uB1 ASN 197 HD21 0.00 -0.00 0.01 -0.04 7.03 6.99 2a1uB1 ASN 197 HD22 -0.00 0.03 0.05 -0.04 7.74 7.77 2a1uB1 ILE 198 H -0.03 0.44 -0.18 -0.55 8.25 7.92 2a1uB1 ILE 198 HA -0.03 0.06 0.47 -0.75 4.18 3.92 2a1uB1 ILE 198 HB -0.03 0.01 0.07 -0.04 1.89 1.90 2a1uB1 ILE 198 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.30 2a1uB1 ILE 198 HG13 -0.08 0.01 -0.15 -0.04 1.21 0.95 2a1uB1 ILE 198 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.66 2a1uB1 ILE 198 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 2a1uB1 MET 199 H -0.01 0.52 -0.11 -0.55 8.47 8.32 2a1uB1 MET 199 HA -0.01 0.03 0.47 -0.75 4.52 4.25 2a1uB1 MET 199 HB2 -0.00 0.07 0.21 -0.04 2.15 2.39 2a1uB1 MET 199 HB3 -0.00 -0.03 0.02 -0.04 2.03 1.98 2a1uB1 MET 199 HG2 -0.00 0.12 0.04 -0.04 2.63 2.75 2a1uB1 MET 199 HG3 0.00 -0.05 0.01 -0.04 2.56 2.47 2a1uB1 MET 199 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2a1uB1 LYS 200 H -0.01 0.65 -0.00 -0.55 8.42 8.51 2a1uB1 LYS 200 HA -0.00 -0.02 0.48 -0.75 4.32 4.03 2a1uB1 LYS 200 HB2 -0.01 0.15 0.19 -0.04 1.87 2.16 2a1uB1 LYS 200 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2a1uB1 LYS 200 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 2a1uB1 LYS 200 HG3 -0.00 0.12 0.04 -0.04 1.46 1.58 2a1uB1 LYS 200 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2a1uB1 LYS 200 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.64 2a1uB1 LYS 200 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 2a1uB1 LYS 200 HE3 0.00 -0.08 -0.16 -0.04 2.99 2.71 2a1uB1 ALA 201 H -0.01 0.59 -0.18 -0.55 8.40 8.25 2a1uB1 ALA 201 HA -0.01 0.02 0.21 -0.75 4.34 3.80 2a1uB1 ALA 201 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 2a1uB1 LYS 202 H -0.01 0.33 -0.75 -0.55 8.42 7.44 2a1uB1 LYS 202 HA -0.01 0.01 0.55 -0.75 4.32 4.11 2a1uB1 LYS 202 HB2 -0.01 0.24 0.13 -0.04 1.87 2.19 2a1uB1 LYS 202 HB3 -0.00 -0.11 0.07 -0.04 1.79 1.70 2a1uB1 LYS 202 HG2 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2a1uB1 LYS 202 HG3 -0.01 0.26 0.09 -0.04 1.46 1.75 2a1uB1 LYS 203 H -0.00 0.71 0.03 -0.55 8.42 8.60 2a1uB1 LYS 203 HA -0.00 0.02 0.69 -0.75 4.32 4.28 2a1uB1 LYS 203 HB2 0.00 -0.10 0.09 -0.04 1.87 1.83 2a1uB1 LYS 203 HB3 -0.00 -0.06 0.14 -0.04 1.79 1.82 2a1uB1 LYS 204 H -0.00 0.15 -0.29 -0.55 8.42 7.72 2a1uB1 LYS 204 HA 0.00 -0.01 0.36 -0.75 4.32 3.91 2a1uB1 LYS 204 HB2 -0.00 0.12 0.06 -0.04 1.87 2.01 2a1uB1 LYS 204 HB3 0.00 0.00 0.01 -0.04 1.79 1.77 2a1uB1 LYS 204 HG2 0.00 0.04 0.09 -0.04 1.46 1.55 2a1uB1 LYS 204 HG3 -0.00 -0.09 -0.04 -0.04 1.46 1.29 2a1uB1 LYS 204 HD2 -0.00 -0.12 -0.04 -0.04 1.69 1.49 2a1uB1 LYS 204 HD3 0.00 0.15 0.03 -0.04 1.68 1.82 2a1uB1 LYS 204 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2a1uB1 LYS 204 HE3 -0.00 -0.14 -0.10 -0.04 2.99 2.71 2a1uB1 LYS 205 H 0.01 0.13 0.23 -0.55 8.42 8.23 2a1uB1 LYS 205 HA 0.01 0.18 0.68 -0.75 4.32 4.43 2a1uB1 ILE 206 H 0.01 0.24 0.17 -0.55 8.25 8.12 2a1uB1 ILE 206 HA 0.02 0.22 0.86 -0.75 4.18 4.53 2a1uB1 ILE 206 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 2a1uB1 ILE 206 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 2a1uB1 ILE 206 HG13 0.00 0.11 -0.35 -0.04 1.21 0.93 2a1uB1 ILE 206 HG23 0.05 -0.04 -0.36 -0.04 0.93 0.54 2a1uB1 ILE 206 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 2a1uB1 GLU 207 H 0.03 0.74 0.23 -0.55 8.60 9.05 2a1uB1 GLU 207 HA 0.02 0.12 0.89 -0.75 4.29 4.57 2a1uB1 GLU 207 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2a1uB1 GLU 207 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2a1uB1 GLU 207 HG2 0.01 -0.05 -0.52 -0.04 2.34 1.73 2a1uB1 GLU 207 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2a1uB1 VAL 208 H 0.02 0.20 0.18 -0.55 8.24 8.09 2a1uB1 VAL 208 HA 0.01 0.29 1.02 -0.75 4.13 4.70 2a1uB1 VAL 208 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 2a1uB1 VAL 208 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.84 2a1uB1 VAL 208 HG23 0.10 0.01 -0.04 -0.04 0.95 0.97 2a1uB1 ILE 209 H -0.07 0.64 0.39 -0.55 8.25 8.66 2a1uB1 ILE 209 HA -0.04 0.16 0.70 -0.75 4.18 4.25 2a1uB1 ILE 209 HB -0.03 -0.02 0.09 -0.04 1.89 1.88 2a1uB1 ILE 209 HG12 -0.02 0.03 -0.19 -0.04 1.49 1.27 2a1uB1 ILE 209 HG13 -0.05 -0.10 -0.23 -0.04 1.21 0.79 2a1uB1 ILE 209 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 2a1uB1 ILE 209 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 2a1uB1 LYS 210 H -0.04 0.19 0.20 -0.55 8.42 8.21 2a1uB1 LYS 210 HA -0.07 0.36 0.96 -0.75 4.32 4.82 2a1uB1 LYS 210 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.88 2a1uB1 LYS 210 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.69 2a1uB1 LYS 210 HG2 -0.05 0.17 0.05 -0.04 1.46 1.59 2a1uB1 LYS 210 HG3 -0.05 -0.01 -0.14 -0.04 1.46 1.23 2a1uB1 PRO 211 HA -0.05 0.10 0.36 -0.51 4.44 4.34 2a1uB1 PRO 211 HB2 -0.04 0.12 0.01 -0.04 2.28 2.32 2a1uB1 PRO 211 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.97 2a1uB1 PRO 211 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.98 2a1uB1 PRO 211 HG3 -0.04 0.04 -0.06 -0.04 2.03 1.92 2a1uB1 PRO 211 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 2a1uB1 PRO 211 HD3 -0.06 0.42 0.19 -0.04 3.65 4.15 2a1uB1 GLY 212 H -0.04 0.11 -0.15 -0.55 8.43 7.81 2a1uB1 GLY 212 HA2 -0.03 0.14 0.40 -0.51 4.01 4.00 2a1uB1 GLY 212 HA3 -0.03 0.04 0.25 -0.51 4.01 3.76 2a1uB1 ASP 213 H -0.03 0.14 -0.32 -0.55 8.40 7.64 2a1uB1 ASP 213 HA -0.02 0.08 0.47 -0.75 4.63 4.40 2a1uB1 ASP 213 HB2 -0.03 0.11 0.17 -0.04 2.71 2.92 2a1uB1 ASP 213 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 2a1uB1 LEU 214 H -0.04 0.36 -0.42 -0.55 8.37 7.73 2a1uB1 LEU 214 HA -0.03 0.20 0.73 -0.75 4.35 4.49 2a1uB1 LEU 214 HB2 -0.05 0.05 0.08 -0.04 1.64 1.68 2a1uB1 LEU 214 HB3 -0.05 0.00 0.10 -0.04 1.64 1.65 2a1uB1 LEU 214 HG -0.03 -0.05 -0.16 -0.04 1.64 1.35 2a1uB1 LEU 214 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2a1uB1 LEU 214 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 2a1uB1 GLY 215 H -0.04 0.39 -0.39 -0.55 8.43 7.85 2a1uB1 GLY 215 HA2 -0.04 0.01 0.27 -0.51 4.01 3.74 2a1uB1 GLY 215 HA3 -0.04 0.08 0.53 -0.51 4.01 4.07 2a1uB1 VAL 216 H -0.05 0.45 -0.14 -0.55 8.24 7.96 2a1uB1 VAL 216 HA -0.08 0.19 0.84 -0.75 4.13 4.33 2a1uB1 VAL 216 HB -0.06 -0.06 -0.01 -0.04 2.12 1.94 2a1uB1 VAL 216 HG13 -0.08 -0.02 -0.26 -0.04 0.97 0.58 2a1uB1 VAL 216 HG23 -0.10 0.02 -0.30 -0.04 0.95 0.53 2a1uB1 ASP 217 H -0.06 0.25 0.08 -0.55 8.40 8.12 2a1uB1 ASP 217 HA -0.03 0.05 0.72 -0.75 4.63 4.62 2a1uB1 ASP 217 HB2 -0.03 0.06 0.01 -0.04 2.71 2.70 2a1uB1 ASP 217 HB3 -0.04 0.07 0.13 -0.04 2.70 2.82 2a1uB1 LEU 218 H -0.03 0.13 0.09 -0.55 8.37 8.02 2a1uB1 LEU 218 HA -0.02 0.15 0.51 -0.75 4.35 4.23 2a1uB1 LEU 218 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 2a1uB1 LEU 218 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 2a1uB1 LEU 218 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 2a1uB1 LEU 218 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 2a1uB1 LEU 218 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 2a1uB1 THR 219 H -0.02 -0.01 -0.36 -0.55 8.28 7.35 2a1uB1 THR 219 HA -0.01 0.04 0.38 -0.75 4.39 4.05 2a1uB1 THR 219 HB -0.01 0.02 -0.02 -0.04 4.32 4.27 2a1uB1 THR 219 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 2a1uB1 SER 220 H -0.00 0.20 0.22 -0.55 8.46 8.33 2a1uB1 SER 220 HA 0.00 0.09 0.91 -0.75 4.49 4.74 2a1uB1 SER 220 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 2a1uB1 SER 220 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 2a1uB1 LYS 221 H 0.01 0.14 0.12 -0.55 8.42 8.13 2a1uB1 LYS 221 HA 0.00 0.23 0.85 -0.75 4.32 4.65 2a1uB1 LYS 221 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2a1uB1 LYS 221 HB3 0.01 0.02 0.18 -0.04 1.79 1.95 2a1uB1 LYS 221 HG2 0.00 0.06 -0.07 -0.04 1.46 1.41 2a1uB1 LYS 221 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 2a1uB1 LYS 221 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2a1uB1 LYS 221 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2a1uB1 LYS 221 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 2a1uB1 LYS 221 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2a1uB1 LEU 222 H 0.01 0.03 -0.07 -0.55 8.37 7.79 2a1uB1 LEU 222 HA 0.01 0.21 0.83 -0.75 4.35 4.65 2a1uB1 LEU 222 HB2 0.01 -0.05 0.06 -0.04 1.64 1.61 2a1uB1 LEU 222 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2a1uB1 LEU 222 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 2a1uB1 LEU 222 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2a1uB1 LEU 222 HD23 0.01 0.05 0.04 -0.04 0.89 0.95 2a1uB1 SER 223 H 0.01 0.26 0.05 -0.55 8.46 8.23 2a1uB1 SER 223 HA 0.01 0.10 0.73 -0.75 4.49 4.58 2a1uB1 SER 223 HB2 0.00 0.03 -0.57 -0.04 3.95 3.37 2a1uB1 SER 223 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.77 2a1uB1 VAL 224 H 0.01 0.18 0.09 -0.55 8.24 7.96 2a1uB1 VAL 224 HA 0.01 0.04 0.71 -0.75 4.13 4.12 2a1uB1 VAL 224 HB 0.01 0.04 0.12 -0.04 2.12 2.25 2a1uB1 VAL 224 HG13 0.01 0.03 -0.23 -0.04 0.97 0.73 2a1uB1 VAL 224 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 2a1uB1 ILE 225 H 0.00 0.15 0.21 -0.55 8.25 8.07 2a1uB1 ILE 225 HA 0.00 0.08 0.58 -0.75 4.18 4.10 2a1uB1 ILE 225 HB 0.00 -0.04 0.19 -0.04 1.89 2.01 2a1uB1 ILE 225 HG12 0.00 0.05 0.07 -0.04 1.49 1.57 2a1uB1 ILE 225 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 2a1uB1 ILE 225 HG23 0.00 0.00 -0.14 -0.04 0.93 0.76 2a1uB1 ILE 225 HD13 0.00 0.00 -0.02 -0.04 0.88 0.83 2a1uB1 SER 226 H 0.00 0.14 0.12 -0.55 8.46 8.17 2a1uB1 SER 226 HA 0.00 0.33 0.54 -0.75 4.49 4.61 2a1uB1 SER 226 HB2 0.00 0.04 0.08 -0.04 3.95 4.04 2a1uB1 SER 226 HB3 0.00 0.10 -0.24 -0.04 3.93 3.75 2a1uB1 VAL 227 H 0.00 0.65 0.20 -0.55 8.24 8.55 2a1uB1 VAL 227 HA 0.00 0.10 0.72 -0.75 4.13 4.20 2a1uB1 VAL 227 HB 0.01 -0.10 -0.22 -0.04 2.12 1.76 2a1uB1 VAL 227 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2a1uB1 VAL 227 HG23 0.01 0.00 -0.28 -0.04 0.95 0.64 2a1uB1 GLU 228 H 0.00 0.27 0.11 -0.55 8.60 8.43 2a1uB1 GLU 228 HA 0.00 0.11 0.76 -0.75 4.29 4.40 2a1uB1 GLU 228 HB2 0.00 -0.03 -0.08 -0.04 2.09 1.94 2a1uB1 GLU 228 HB3 0.00 0.17 0.01 -0.04 1.99 2.13 2a1uB1 GLU 228 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2a1uB1 GLU 228 HG3 0.00 0.05 -0.39 -0.04 2.34 1.97 2a1uB1 ASP 229 H 0.00 0.09 0.12 -0.55 8.40 8.06 2a1uB1 ASP 229 HA 0.00 0.07 0.61 -0.75 4.63 4.55 2a1uB1 ASP 229 HB2 0.00 -0.07 0.11 -0.04 2.71 2.71 2a1uB1 ASP 229 HB3 0.00 0.23 -0.04 -0.04 2.70 2.85 2a1uB1 PRO 230 HA 0.00 0.10 0.59 -0.51 4.44 4.62 2a1uB1 PRO 230 HB2 0.00 0.11 0.03 -0.04 2.28 2.38 2a1uB1 PRO 230 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2a1uB1 PRO 230 HG2 0.00 0.05 0.03 -0.04 2.03 2.08 2a1uB1 PRO 230 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2a1uB1 PRO 230 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2a1uB1 PRO 230 HD3 0.00 0.15 0.24 -0.04 3.65 4.00 2a1uB1 PRO 231 HA 0.00 -0.00 0.30 -0.51 4.44 4.23 2a1uB1 PRO 231 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 2a1uB1 PRO 231 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2a1uB1 PRO 231 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2a1uB1 PRO 231 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2a1uB1 PRO 231 HD2 0.00 0.09 0.16 -0.04 3.68 3.88 2a1uB1 PRO 231 HD3 0.00 0.11 0.21 -0.04 3.65 3.93 2a1uB1 GLN 232 H -0.00 0.05 0.16 -0.55 8.47 8.14 2a1uB1 GLN 232 HA -0.00 0.17 0.70 -0.75 4.36 4.48 2a1uB1 GLN 232 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.18 2a1uB1 GLN 232 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2a1uB1 GLN 232 HG2 -0.00 -0.03 0.05 -0.04 2.40 2.38 2a1uB1 GLN 232 HG3 -0.00 -0.01 -0.26 -0.04 2.39 2.08 2a1uB1 GLN 232 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2a1uB1 GLN 232 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.66 2a1uB1 ARG 233 H -0.00 0.25 0.11 -0.55 8.46 8.26 2a1uB1 ARG 233 HA -0.00 0.09 0.69 -0.75 4.34 4.36 2a1uB1 ARG 233 HB2 -0.00 0.06 -0.21 -0.04 1.90 1.71 2a1uB1 ARG 233 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 2a1uB1 ARG 233 HG2 -0.00 0.05 -0.07 -0.04 1.67 1.61 2a1uB1 ARG 233 HG3 -0.00 0.01 0.04 -0.04 1.67 1.69 2a1uB1 ARG 233 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2a1uB1 ARG 233 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2a1uB1 THR 234 H -0.00 0.17 0.07 -0.55 8.28 7.98 2a1uB1 THR 234 HA -0.00 0.21 0.89 -0.75 4.39 4.73 2a1uB1 THR 234 HB -0.00 -0.11 0.17 -0.04 4.32 4.33 2a1uB1 THR 234 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 2a1uB1 ALA 235 H -0.00 0.08 0.13 -0.55 8.40 8.07 2a1uB1 ALA 235 HA -0.00 -0.03 0.31 -0.75 4.34 3.86 2a1uB1 ALA 235 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2a1uB1 GLY 236 H -0.00 0.05 0.11 -0.55 8.43 8.05 2a1uB1 GLY 236 HA2 -0.00 0.16 0.69 -0.51 4.01 4.35 2a1uB1 GLY 236 HA3 -0.00 -0.03 0.43 -0.51 4.01 3.90 2a1uB1 VAL 237 H -0.00 0.13 0.14 -0.55 8.24 7.96 2a1uB1 VAL 237 HA -0.00 0.19 0.67 -0.75 4.13 4.23 2a1uB1 VAL 237 HB -0.00 0.00 -0.02 -0.04 2.12 2.07 2a1uB1 VAL 237 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 2a1uB1 VAL 237 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.95 2a1uB1 LYS 238 H -0.00 0.16 0.16 -0.55 8.42 8.19 2a1uB1 LYS 238 HA -0.00 0.18 0.97 -0.75 4.32 4.71 2a1uB1 LYS 238 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.88 2a1uB1 LYS 238 HB3 -0.00 0.06 -0.00 -0.04 1.79 1.81 2a1uB1 LYS 238 HG2 -0.00 -0.00 -0.09 -0.04 1.46 1.32 2a1uB1 LYS 238 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 2a1uB1 LYS 238 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2a1uB1 LYS 238 HD3 -0.00 0.06 -0.15 -0.04 1.68 1.54 2a1uB1 LYS 238 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2a1uB1 LYS 238 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 2a1uB1 VAL 239 H -0.00 0.22 0.13 -0.55 8.24 8.04 2a1uB1 VAL 239 HA -0.00 0.20 0.89 -0.75 4.13 4.47 2a1uB1 VAL 239 HB -0.00 -0.13 -0.00 -0.04 2.12 1.95 2a1uB1 VAL 239 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.76 2a1uB1 VAL 239 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79 2a1uB1 GLU 240 H -0.00 0.10 0.15 -0.55 8.60 8.30 2a1uB1 GLU 240 HA -0.00 0.20 0.48 -0.75 4.29 4.22 2a1uB1 GLU 240 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 2a1uB1 GLU 240 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 2a1uB1 GLU 240 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2a1uB1 GLU 240 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2a1uB1 THR 241 H -0.00 0.04 0.08 -0.55 8.28 7.85 2a1uB1 THR 241 HA -0.00 0.36 1.01 -0.75 4.39 5.00 2a1uB1 THR 241 HB -0.00 0.01 0.14 -0.04 4.32 4.43 2a1uB1 THR 241 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.10 2a1uB1 THR 242 H 0.00 0.26 0.17 -0.55 8.28 8.15 2a1uB1 THR 242 HA 0.00 0.13 0.47 -0.75 4.39 4.24 2a1uB1 THR 242 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 2a1uB1 THR 242 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2a1uB1 GLU 243 H 0.00 0.11 -0.07 -0.55 8.60 8.09 2a1uB1 GLU 243 HA 0.00 0.13 0.45 -0.75 4.29 4.11 2a1uB1 GLU 243 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 2a1uB1 GLU 243 HB3 0.00 0.08 0.01 -0.04 1.99 2.05 2a1uB1 GLU 243 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 2a1uB1 GLU 243 HG3 0.00 -0.08 0.08 -0.04 2.34 2.30 2a1uB1 ASP 244 H 0.00 0.04 -0.30 -0.55 8.40 7.59 2a1uB1 ASP 244 HA 0.00 0.10 0.44 -0.75 4.63 4.42 2a1uB1 ASP 244 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.80 2a1uB1 ASP 244 HB3 -0.00 0.06 0.02 -0.04 2.70 2.75 2a1uB1 LEU 245 H 0.00 0.37 -0.19 -0.55 8.37 8.01 2a1uB1 LEU 245 HA 0.00 0.04 0.43 -0.75 4.35 4.06 2a1uB1 LEU 245 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2a1uB1 LEU 245 HB3 0.00 0.11 0.20 -0.04 1.64 1.90 2a1uB1 LEU 245 HG 0.00 0.01 -0.20 -0.04 1.64 1.41 2a1uB1 LEU 245 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2a1uB1 LEU 245 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2a1uB1 VAL 246 H 0.00 0.56 -0.10 -0.55 8.24 8.15 2a1uB1 VAL 246 HA 0.00 0.04 0.43 -0.75 4.13 3.84 2a1uB1 VAL 246 HB 0.00 0.04 0.16 -0.04 2.12 2.28 2a1uB1 VAL 246 HG13 0.00 -0.00 -0.08 -0.04 0.97 0.85 2a1uB1 VAL 246 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2a1uB1 ALA 247 H 0.00 0.59 -0.07 -0.55 8.40 8.38 2a1uB1 ALA 247 HA 0.00 0.02 0.45 -0.75 4.34 4.05 2a1uB1 ALA 247 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2a1uB1 LYS 248 H 0.00 0.60 -0.10 -0.55 8.42 8.37 2a1uB1 LYS 248 HA 0.00 0.01 0.40 -0.75 4.32 3.97 2a1uB1 LYS 248 HB2 0.00 0.11 0.17 -0.04 1.87 2.11 2a1uB1 LYS 248 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.69 2a1uB1 LYS 248 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 2a1uB1 LYS 248 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2a1uB1 LEU 249 H 0.00 0.51 -0.15 -0.55 8.37 8.19 2a1uB1 LEU 249 HA 0.00 0.03 0.41 -0.75 4.35 4.04 2a1uB1 LEU 249 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 2a1uB1 LEU 249 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.47 2a1uB1 LEU 249 HG 0.00 0.12 0.07 -0.04 1.64 1.79 2a1uB1 LEU 249 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 2a1uB1 LEU 249 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2a1uB1 LYS 250 H 0.00 0.56 -0.14 -0.55 8.42 8.29 2a1uB1 LYS 250 HA 0.00 0.16 0.65 -0.75 4.32 4.38 2a1uB1 LYS 250 HB2 0.00 0.12 0.22 -0.04 1.87 2.17 2a1uB1 LYS 250 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 2a1uB1 LYS 250 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 2a1uB1 LYS 250 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 2a1uB1 LYS 250 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2a1uB1 LYS 250 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2a1uB1 LYS 250 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2a1uB1 LYS 250 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2a1uB1 GLU 251 H 0.00 0.54 0.00 -0.55 8.60 8.60 2a1uB1 GLU 251 HA 0.00 0.06 0.43 -0.75 4.29 4.02 2a1uB1 GLU 251 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 2a1uB1 GLU 251 HB3 0.00 -0.01 0.12 -0.04 1.99 2.07 2a1uB1 GLU 251 HG2 0.00 0.12 0.21 -0.04 2.34 2.62 2a1uB1 GLU 251 HG3 0.00 0.02 -0.13 -0.04 2.34 2.19 2a1uB1 ILE 252 H 0.00 0.41 -0.19 -0.55 8.25 7.93 2a1uB1 ILE 252 HA 0.00 0.15 0.84 -0.75 4.18 4.41 2a1uB1 ILE 252 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 2a1uB1 ILE 252 HG12 0.00 0.20 0.08 -0.04 1.49 1.73 2a1uB1 ILE 252 HG13 0.00 -0.02 -0.15 -0.04 1.21 1.01 2a1uB1 ILE 252 HG23 0.00 -0.01 -0.00 -0.04 0.93 0.88 2a1uB1 ILE 252 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 2a1uB1 GLY 253 H 0.00 0.35 -0.52 -0.55 8.43 7.71 2a1uB1 GLY 253 HA2 0.00 0.12 0.34 -0.51 4.01 3.96 2a1uB1 GLY 253 HA3 0.00 0.02 0.40 -0.51 4.01 3.92 2a1uB1 ARG 254 H 0.00 0.52 0.08 -0.55 8.46 8.51 2a1uB1 ARG 254 HA 0.00 0.19 0.89 -0.75 4.34 4.67 2a1uB1 ARG 254 HB2 0.00 -0.05 0.01 -0.04 1.90 1.82 2a1uB1 ARG 254 HB3 0.00 -0.05 0.09 -0.04 1.80 1.81 2a1uB1 ARG 254 HG2 0.00 0.11 -0.38 -0.04 1.67 1.35 2a1uB1 ARG 254 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 2a1uB1 ARG 254 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 2a1uB1 ARG 254 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13 2a1uB1 ILE 255 H 0.00 0.36 -0.09 -0.55 8.25 7.96 2a1uB1 ILE 255 HA 0.00 0.23 0.45 -0.75 4.18 4.10 2a1uB1 ILE 255 HB 0.00 -0.02 -0.15 -0.04 1.89 1.68 2a1uB1 ILE 255 HG12 0.00 -0.07 -0.23 -0.04 1.49 1.15 2a1uB1 ILE 255 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 2a1uB1 ILE 255 HG23 0.00 0.00 0.01 -0.04 0.93 0.90 2a1uB1 ILE 255 HD13 0.00 0.11 -0.05 -0.04 0.88 0.90