============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 7 1.000 26.922 62.934 41.905 -99.200 -91.000 TRP 12 1.040 29.228 62.734 29.529 -99.200 -91.000 TRP6 12 1.020 28.912 61.766 27.405 -99.200 -91.000 TRP 14 1.040 23.314 58.749 25.173 -99.200 -91.000 TRP6 14 1.020 24.670 56.987 25.897 -99.200 -91.000 PHE 26 1.000 22.691 66.828 22.762 -99.200 -91.000 TRP 32 1.040 20.926 69.353 31.791 -99.200 -91.000 TRP6 32 1.020 21.460 70.096 33.971 -99.200 -91.000 PHE 44 1.000 25.115 82.452 39.829 -99.200 -91.000 TYR 71 0.840 32.668 60.582 41.229 -99.200 -91.000 HIS 79 0.900 34.747 69.428 41.688 -99.200 -91.000 TYR 97 0.840 20.422 46.428 35.053 -99.200 -91.000 PHE 98 1.000 20.363 48.937 38.720 -99.200 -91.000 TYR 127 0.840 36.241 77.077 51.217 -99.200 -91.000 HIS 145 0.900 18.929 49.165 20.169 -99.200 -91.000 TRP 147 1.040 20.829 46.568 25.840 -99.200 -91.000 TRP6 147 1.020 20.740 44.388 26.768 -99.200 -91.000 PHE 148 1.000 19.190 52.800 25.091 -99.200 -91.000 PHE 152 1.000 16.237 52.791 30.778 -99.200 -91.000 TYR 166 0.840 13.758 61.561 43.056 -99.200 -91.000 PHE 172 1.000 10.711 63.193 57.153 -99.200 -91.000 PHE 177 1.000 10.374 67.887 43.190 -99.200 -91.000 PHE 178 1.000 12.357 72.720 37.762 -99.200 -91.000 HIS 193 0.900 20.123 58.730 26.619 -99.200 -91.000 PHE 194 1.000 16.985 65.513 29.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q0sA1 ALA 2 HA -0.16 0.01 0.20 -0.75 4.34 3.64 2q0sA1 ALA 2 HB3 -0.06 -0.03 -0.34 -0.04 1.41 0.93 2q0sA1 LYS 3 H -0.41 0.41 0.25 -0.55 8.42 8.12 2q0sA1 LYS 3 HA -0.11 0.09 0.71 -0.75 4.32 4.24 2q0sA1 LYS 3 HB2 -0.75 0.02 0.14 -0.04 1.87 1.24 2q0sA1 LYS 3 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 2q0sA1 LYS 3 HG2 -0.12 0.02 0.03 -0.04 1.46 1.35 2q0sA1 LYS 3 HG3 -0.29 0.01 0.03 -0.04 1.46 1.17 2q0sA1 LYS 3 HD2 -0.23 -0.01 0.01 -0.04 1.69 1.41 2q0sA1 LYS 3 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2q0sA1 LYS 3 HE2 0.00 0.12 0.02 -0.04 2.99 3.09 2q0sA1 LYS 3 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2q0sA1 ARG 4 H -0.02 0.10 0.18 -0.55 8.46 8.17 2q0sA1 ARG 4 HA 0.03 0.26 0.92 -0.75 4.34 4.79 2q0sA1 ARG 4 HB2 -0.04 -0.01 0.22 -0.04 1.90 2.03 2q0sA1 ARG 4 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 2q0sA1 ARG 4 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.49 2q0sA1 ARG 4 HG3 -0.03 0.07 -0.32 -0.04 1.67 1.35 2q0sA1 ARG 4 HD2 -0.03 -0.10 -0.04 -0.04 3.22 3.01 2q0sA1 ARG 4 HD3 -0.07 0.02 0.03 -0.04 3.22 3.15 2q0sA1 ILE 5 H 0.06 0.78 0.37 -0.55 8.25 8.91 2q0sA1 ILE 5 HA 0.07 0.25 1.01 -0.75 4.18 4.75 2q0sA1 ILE 5 HB 0.07 -0.08 0.11 -0.04 1.89 1.96 2q0sA1 ILE 5 HG12 0.25 0.07 -0.27 -0.04 1.49 1.49 2q0sA1 ILE 5 HG13 0.12 -0.02 -0.18 -0.04 1.21 1.10 2q0sA1 ILE 5 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.74 2q0sA1 ILE 5 HD13 0.20 0.03 -0.29 -0.04 0.88 0.77 2q0sA1 LEU 6 H 0.05 0.65 0.37 -0.55 8.37 8.90 2q0sA1 LEU 6 HA 0.01 0.13 0.92 -0.75 4.35 4.65 2q0sA1 LEU 6 HB2 0.01 0.07 -0.01 -0.04 1.64 1.67 2q0sA1 LEU 6 HB3 0.05 0.01 0.18 -0.04 1.64 1.84 2q0sA1 LEU 6 HG 0.15 -0.08 -0.41 -0.04 1.64 1.26 2q0sA1 LEU 6 HD13 0.02 0.03 -0.14 -0.04 0.93 0.80 2q0sA1 LEU 6 HD23 0.06 0.01 -0.15 -0.04 0.89 0.76 2q0sA1 CYS 7 H 0.05 0.76 0.29 -0.55 8.50 9.05 2q0sA1 CYS 7 HA 0.21 0.17 0.86 -0.75 4.58 5.07 2q0sA1 CYS 7 HB2 -0.06 -0.03 0.21 -0.04 2.97 3.05 2q0sA1 CYS 7 HB3 0.07 -0.07 -0.00 -0.04 2.97 2.92 2q0sA1 PHE 8 H 0.30 0.73 0.27 -0.55 8.34 9.09 2q0sA1 PHE 8 HA 0.10 0.28 0.90 -0.75 4.62 5.14 2q0sA1 PHE 8 HB2 0.10 0.02 -0.04 -0.04 3.15 3.18 2q0sA1 PHE 8 HB3 0.10 -0.04 0.10 -0.04 3.06 3.18 2q0sA1 PHE 8 HD2 0.11 -0.03 -0.05 -0.04 7.28 7.28 2q0sA1 PHE 8 HE2 0.20 -0.05 -0.06 -0.04 7.38 7.43 2q0sA1 PHE 8 HZ 0.14 0.04 0.05 -0.04 7.32 7.52 2q0sA1 GLY 9 H -0.34 0.67 0.34 -0.55 8.43 8.55 2q0sA1 GLY 9 HA2 -0.06 0.16 0.60 -0.51 4.01 4.19 2q0sA1 GLY 9 HA3 0.08 -0.07 0.28 -0.51 4.01 3.79 2q0sA1 ASP 10 H 0.05 0.15 0.06 -0.55 8.40 8.12 2q0sA1 ASP 10 HA -0.06 0.51 0.74 -0.75 4.63 5.07 2q0sA1 ASP 10 HB2 -0.01 -0.11 0.21 -0.04 2.71 2.75 2q0sA1 ASP 10 HB3 -0.03 0.18 0.05 -0.04 2.70 2.86 2q0sA1 LEU 12 HA -0.06 -0.06 0.33 -0.75 4.35 3.81 2q0sA1 LEU 12 HB2 0.04 0.00 -0.09 -0.04 1.64 1.55 2q0sA1 LEU 12 HB3 -0.49 0.05 0.02 -0.04 1.64 1.17 2q0sA1 LEU 12 HG -0.13 -0.11 0.10 -0.04 1.64 1.46 2q0sA1 LEU 12 HD13 -0.12 0.03 -0.01 -0.04 0.93 0.79 2q0sA1 LEU 12 HD23 -0.68 0.05 0.07 -0.04 0.89 0.28 2q0sA1 THR 13 H 0.20 0.22 -1.00 -0.55 8.28 7.16 2q0sA1 THR 13 HA 0.08 0.09 0.63 -0.75 4.39 4.45 2q0sA1 THR 13 HB 0.11 0.01 -0.06 -0.04 4.32 4.34 2q0sA1 THR 13 HG23 -0.10 0.02 -0.31 -0.04 1.22 0.79 2q0sA1 TRP 14 H 0.29 0.52 0.19 -0.55 7.97 8.43 2q0sA1 TRP 14 HA -0.05 0.10 0.39 -0.75 4.62 4.31 2q0sA1 TRP 14 HB2 0.02 0.06 -0.21 -0.04 3.23 3.06 2q0sA1 TRP 14 HB3 0.10 -0.17 -0.18 -0.04 3.23 2.93 2q0sA1 TRP 14 HD1 -0.01 0.17 0.07 -0.04 7.22 7.42 2q0sA1 TRP 14 HE1 -0.01 0.03 -0.01 -0.04 10.20 10.18 2q0sA1 TRP 14 HE3 0.20 -0.14 -0.38 -0.04 7.59 7.23 2q0sA1 TRP 14 HZ2 -0.05 0.03 -0.06 -0.04 7.44 7.32 2q0sA1 TRP 14 HZ3 -0.26 -0.01 -0.30 -0.04 7.13 6.51 2q0sA1 TRP 14 HH2 -0.19 -0.01 -0.28 -0.04 7.19 6.66 2q0sA1 GLY 15 H 0.30 -0.02 -0.36 -0.55 8.43 7.80 2q0sA1 GLY 15 HA2 0.25 0.04 0.16 -0.51 4.01 3.95 2q0sA1 GLY 15 HA3 -0.05 0.20 0.78 -0.51 4.01 4.43 2q0sA1 TRP 16 H 0.53 0.00 0.00 -0.55 7.97 7.96 2q0sA1 TRP 16 HA 0.27 0.17 0.41 -0.75 4.62 4.71 2q0sA1 TRP 16 HB2 0.21 -0.03 -0.01 -0.04 3.23 3.37 2q0sA1 TRP 16 HB3 -0.11 -0.06 0.08 -0.04 3.23 3.09 2q0sA1 TRP 16 HD1 -0.40 -0.14 -0.80 -0.04 7.22 5.83 2q0sA1 TRP 16 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 2q0sA1 TRP 16 HE3 -0.08 -0.05 -0.07 -0.04 7.59 7.34 2q0sA1 TRP 16 HZ2 0.17 0.29 0.08 -0.04 7.44 7.93 2q0sA1 TRP 16 HZ3 -0.11 0.01 -0.06 -0.04 7.13 6.93 2q0sA1 TRP 16 HH2 0.06 0.01 -0.03 -0.04 7.19 7.18 2q0sA1 VAL 17 H -0.40 0.48 0.27 -0.55 8.24 8.05 2q0sA1 VAL 17 HA -0.58 0.12 0.50 -0.75 4.13 3.42 2q0sA1 VAL 17 HB -0.40 -0.10 0.15 -0.04 2.12 1.73 2q0sA1 VAL 17 HG13 -0.28 0.02 -0.12 -0.04 0.97 0.55 2q0sA1 VAL 17 HG23 -1.10 0.02 -0.18 -0.04 0.95 -0.35 2q0sA1 PRO 18 HA 0.49 0.08 0.44 -0.51 4.44 4.94 2q0sA1 PRO 18 HB2 0.23 -0.11 -0.07 -0.04 2.28 2.29 2q0sA1 PRO 18 HB3 0.34 -0.12 0.02 -0.04 2.02 2.23 2q0sA1 PRO 18 HG2 0.28 -0.03 -0.02 -0.04 2.03 2.21 2q0sA1 PRO 18 HG3 0.36 -0.04 -0.27 -0.04 2.03 2.04 2q0sA1 PRO 18 HD2 0.24 0.05 0.23 -0.04 3.68 4.16 2q0sA1 PRO 18 HD3 0.43 0.42 0.31 -0.04 3.65 4.77 2q0sA1 VAL 19 H 0.36 0.26 0.18 -0.55 8.24 8.48 2q0sA1 VAL 19 HA 0.12 0.18 0.85 -0.75 4.13 4.53 2q0sA1 VAL 19 HB 0.08 -0.11 -0.03 -0.04 2.12 2.01 2q0sA1 VAL 19 HG13 -0.02 0.07 -0.22 -0.04 0.97 0.75 2q0sA1 VAL 19 HG23 0.13 0.02 -0.29 -0.04 0.95 0.78 2q0sA1 GLU 20 H 0.11 0.22 0.11 -0.55 8.60 8.50 2q0sA1 GLU 20 HA 0.18 0.10 0.36 -0.75 4.29 4.18 2q0sA1 GLU 20 HB2 0.09 -0.01 0.12 -0.04 2.09 2.25 2q0sA1 GLU 20 HB3 0.10 0.07 0.02 -0.04 1.99 2.14 2q0sA1 GLU 20 HG2 0.11 -0.08 0.01 -0.04 2.34 2.33 2q0sA1 GLU 20 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 2q0sA1 ASP 21 H 0.12 0.07 -0.28 -0.55 8.40 7.76 2q0sA1 ASP 21 HA 0.25 0.21 0.64 -0.75 4.63 4.99 2q0sA1 ASP 21 HB2 0.11 0.05 0.16 -0.04 2.71 2.99 2q0sA1 ASP 21 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.71 2q0sA1 GLY 22 H 0.22 0.33 -0.68 -0.55 8.43 7.75 2q0sA1 GLY 22 HA2 0.22 -0.02 0.33 -0.51 4.01 4.03 2q0sA1 GLY 22 HA3 -0.42 0.06 0.42 -0.51 4.01 3.56 2q0sA1 ALA 23 H -0.02 0.70 0.09 -0.55 8.40 8.62 2q0sA1 ALA 23 HA 0.10 0.02 0.30 -0.75 4.34 4.00 2q0sA1 ALA 23 HB3 0.20 0.01 -0.03 -0.04 1.41 1.54 2q0sA1 PRO 24 HA -0.10 0.03 0.36 -0.51 4.44 4.22 2q0sA1 PRO 24 HB2 -0.11 0.10 0.04 -0.04 2.28 2.26 2q0sA1 PRO 24 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 2q0sA1 PRO 24 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.92 2q0sA1 PRO 24 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2q0sA1 PRO 24 HD2 -0.03 0.08 0.27 -0.04 3.68 3.96 2q0sA1 PRO 24 HD3 -0.03 0.11 0.24 -0.04 3.65 3.93 2q0sA1 THR 25 H -0.38 0.21 0.15 -0.55 8.28 7.71 2q0sA1 THR 25 HA -0.23 0.17 0.76 -0.75 4.39 4.34 2q0sA1 THR 25 HB -0.47 0.01 -0.28 -0.04 4.32 3.54 2q0sA1 THR 25 HG23 -1.79 0.01 -0.09 -0.04 1.22 -0.68 2q0sA1 GLU 26 H -0.30 0.17 0.18 -0.55 8.60 8.10 2q0sA1 GLU 26 HA -0.04 0.21 0.86 -0.75 4.29 4.56 2q0sA1 GLU 26 HB2 -0.18 -0.01 -0.01 -0.04 2.09 1.84 2q0sA1 GLU 26 HB3 -0.13 0.01 0.15 -0.04 1.99 1.98 2q0sA1 GLU 26 HG2 -0.08 0.03 -0.03 -0.04 2.34 2.22 2q0sA1 GLU 26 HG3 -0.08 0.11 -0.11 -0.04 2.34 2.23 2q0sA1 ARG 27 H -0.23 0.17 0.14 -0.55 8.46 7.98 2q0sA1 ARG 27 HA -0.79 0.20 0.65 -0.75 4.34 3.65 2q0sA1 ARG 27 HB2 -0.93 -0.08 0.03 -0.04 1.90 0.88 2q0sA1 ARG 27 HB3 -0.45 -0.01 0.02 -0.04 1.80 1.32 2q0sA1 ARG 27 HG2 -0.66 0.21 0.01 -0.04 1.67 1.18 2q0sA1 ARG 27 HG3 -1.96 -0.06 -0.12 -0.04 1.67 -0.51 2q0sA1 ARG 27 HD2 -0.97 -0.09 -0.02 -0.04 3.22 2.09 2q0sA1 ARG 27 HD3 -0.46 -0.04 -0.01 -0.04 3.22 2.67 2q0sA1 PHE 28 H -0.21 0.64 0.28 -0.55 8.34 8.50 2q0sA1 PHE 28 HA -0.11 -0.02 0.47 -0.75 4.62 4.21 2q0sA1 PHE 28 HB2 -0.12 0.01 0.13 -0.04 3.15 3.12 2q0sA1 PHE 28 HB3 -0.07 -0.07 -0.04 -0.04 3.06 2.85 2q0sA1 PHE 28 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.09 2q0sA1 PHE 28 HE2 0.12 0.05 -0.03 -0.04 7.38 7.48 2q0sA1 PHE 28 HZ 0.12 -0.03 0.06 -0.04 7.32 7.43 2q0sA1 ALA 29 H 0.11 0.04 0.17 -0.55 8.40 8.18 2q0sA1 ALA 29 HA -0.05 0.19 0.40 -0.75 4.34 4.13 2q0sA1 ALA 29 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2q0sA1 PRO 30 HA -0.09 0.12 0.38 -0.51 4.44 4.34 2q0sA1 PRO 30 HB2 -0.04 0.07 0.00 -0.04 2.28 2.27 2q0sA1 PRO 30 HB3 -0.07 0.08 0.13 -0.04 2.02 2.13 2q0sA1 PRO 30 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2q0sA1 PRO 30 HG3 -0.05 0.09 0.10 -0.04 2.03 2.14 2q0sA1 PRO 30 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 2q0sA1 PRO 30 HD3 -0.07 0.21 0.21 -0.04 3.65 3.96 2q0sA1 ASP 31 H -0.03 0.06 -0.28 -0.55 8.40 7.60 2q0sA1 ASP 31 HA -0.03 0.24 0.68 -0.75 4.63 4.77 2q0sA1 ASP 31 HB2 -0.01 0.05 0.07 -0.04 2.71 2.77 2q0sA1 ASP 31 HB3 -0.02 0.03 0.00 -0.04 2.70 2.68 2q0sA1 VAL 32 H -0.03 0.40 -0.35 -0.55 8.24 7.71 2q0sA1 VAL 32 HA -0.05 0.19 0.78 -0.75 4.13 4.29 2q0sA1 VAL 32 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2q0sA1 VAL 32 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.66 2q0sA1 VAL 32 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 2q0sA1 ARG 33 H -0.05 0.48 -0.01 -0.55 8.46 8.33 2q0sA1 ARG 33 HA -0.12 0.02 0.48 -0.75 4.34 3.97 2q0sA1 ARG 33 HB2 -0.18 -0.01 0.00 -0.04 1.90 1.67 2q0sA1 ARG 33 HB3 -0.03 0.04 0.07 -0.04 1.80 1.84 2q0sA1 ARG 33 HG2 -0.12 0.06 -0.00 -0.04 1.67 1.57 2q0sA1 ARG 33 HG3 -0.22 -0.20 -0.11 -0.04 1.67 1.10 2q0sA1 ARG 33 HD2 -0.27 0.21 0.01 -0.04 3.22 3.12 2q0sA1 ARG 33 HD3 -0.20 0.22 -0.07 -0.04 3.22 3.13 2q0sA1 TRP 34 H 0.11 0.16 0.16 -0.55 7.97 7.85 2q0sA1 TRP 34 HA -0.04 0.14 0.16 -0.75 4.62 4.12 2q0sA1 TRP 34 HB2 0.00 -0.02 0.09 -0.04 3.23 3.26 2q0sA1 TRP 34 HB3 0.03 -0.03 0.24 -0.04 3.23 3.42 2q0sA1 TRP 34 HD1 0.32 -0.05 0.08 -0.04 7.22 7.53 2q0sA1 TRP 34 HE1 0.19 0.14 -0.15 -0.04 10.20 10.33 2q0sA1 TRP 34 HE3 0.00 -0.06 -0.47 -0.04 7.59 7.03 2q0sA1 TRP 34 HZ2 0.10 -0.05 -0.16 -0.04 7.44 7.29 2q0sA1 TRP 34 HZ3 0.01 0.05 -0.15 -0.04 7.13 7.00 2q0sA1 TRP 34 HH2 0.06 0.03 -0.14 -0.04 7.19 7.10 2q0sA1 THR 35 H -0.77 0.13 -0.25 -0.55 8.28 6.84 2q0sA1 THR 35 HA -0.29 0.08 0.41 -0.75 4.39 3.84 2q0sA1 THR 35 HB -0.32 0.05 -0.07 -0.04 4.32 3.93 2q0sA1 THR 35 HG23 -1.16 -0.00 -0.01 -0.04 1.22 0.01 2q0sA1 GLY 36 H -0.14 0.23 -0.33 -0.55 8.43 7.64 2q0sA1 GLY 36 HA2 -0.06 0.04 0.58 -0.51 4.01 4.06 2q0sA1 GLY 36 HA3 -0.06 0.43 0.36 -0.51 4.01 4.23 2q0sA1 VAL 37 H 0.02 0.37 -0.23 -0.55 8.24 7.84 2q0sA1 VAL 37 HA 0.00 0.05 0.42 -0.75 4.13 3.85 2q0sA1 VAL 37 HB 0.10 0.02 0.08 -0.04 2.12 2.27 2q0sA1 VAL 37 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2q0sA1 VAL 37 HG23 0.01 0.02 -0.19 -0.04 0.95 0.74 2q0sA1 LEU 38 H 0.12 0.69 -0.15 -0.55 8.37 8.48 2q0sA1 LEU 38 HA 0.02 0.08 0.37 -0.75 4.35 4.07 2q0sA1 LEU 38 HB2 0.27 -0.03 0.08 -0.04 1.64 1.92 2q0sA1 LEU 38 HB3 0.12 0.10 0.12 -0.04 1.64 1.94 2q0sA1 LEU 38 HG 0.01 0.04 -0.36 -0.04 1.64 1.29 2q0sA1 LEU 38 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.67 2q0sA1 LEU 38 HD23 0.22 -0.01 -0.12 -0.04 0.89 0.93 2q0sA1 ALA 39 H -0.00 0.44 -0.27 -0.55 8.40 8.03 2q0sA1 ALA 39 HA -0.00 0.04 0.38 -0.75 4.34 4.00 2q0sA1 ALA 39 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 2q0sA1 GLN 40 H -0.01 0.51 -0.22 -0.55 8.47 8.20 2q0sA1 GLN 40 HA 0.00 -0.02 0.41 -0.75 4.36 4.00 2q0sA1 GLN 40 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2q0sA1 GLN 40 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 2q0sA1 GLN 40 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.34 2q0sA1 GLN 40 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 2q0sA1 GLN 40 HE21 -0.01 -0.02 -0.10 -0.04 6.97 6.80 2q0sA1 GLN 40 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 2q0sA1 GLN 41 H -0.02 0.60 -0.15 -0.55 8.47 8.35 2q0sA1 GLN 41 HA -0.03 -0.03 0.33 -0.75 4.36 3.88 2q0sA1 GLN 41 HB2 -0.05 0.09 0.11 -0.04 2.15 2.27 2q0sA1 GLN 41 HB3 -0.06 -0.06 -0.01 -0.04 2.02 1.86 2q0sA1 GLN 41 HG2 -0.02 0.05 0.00 -0.04 2.40 2.39 2q0sA1 GLN 41 HG3 -0.03 -0.08 -0.15 -0.04 2.39 2.08 2q0sA1 GLN 41 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 2q0sA1 GLN 41 HE22 -0.02 -0.00 -0.07 -0.04 7.69 7.56 2q0sA1 LEU 42 H -0.09 0.61 -0.09 -0.55 8.37 8.25 2q0sA1 LEU 42 HA -0.23 -0.02 0.47 -0.75 4.35 3.82 2q0sA1 LEU 42 HB2 -0.16 0.11 0.08 -0.04 1.64 1.63 2q0sA1 LEU 42 HB3 -0.68 -0.05 -0.07 -0.04 1.64 0.80 2q0sA1 LEU 42 HG -0.26 0.01 0.04 -0.04 1.64 1.40 2q0sA1 LEU 42 HD13 -0.36 -0.03 -0.16 -0.04 0.93 0.34 2q0sA1 LEU 42 HD23 -0.74 -0.01 -0.01 -0.04 0.89 0.08 2q0sA1 GLY 43 H 0.01 0.38 -0.36 -0.55 8.43 7.91 2q0sA1 GLY 43 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 2q0sA1 GLY 43 HA3 0.08 0.05 0.65 -0.51 4.01 4.28 2q0sA1 ALA 44 H 0.06 0.10 0.17 -0.55 8.40 8.18 2q0sA1 ALA 44 HA 0.06 0.25 0.28 -0.75 4.34 4.17 2q0sA1 ALA 44 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 2q0sA1 ASP 45 H 0.11 0.10 -0.38 -0.55 8.40 7.68 2q0sA1 ASP 45 HA -0.05 0.20 0.86 -0.75 4.63 4.89 2q0sA1 ASP 45 HB2 0.01 -0.07 0.06 -0.04 2.71 2.66 2q0sA1 ASP 45 HB3 -0.16 0.03 0.05 -0.04 2.70 2.57 2q0sA1 PHE 46 H 0.20 0.43 -0.16 -0.55 8.34 8.26 2q0sA1 PHE 46 HA -0.01 0.27 0.82 -0.75 4.62 4.95 2q0sA1 PHE 46 HB2 -0.00 0.13 -0.06 -0.04 3.15 3.17 2q0sA1 PHE 46 HB3 -0.00 -0.06 -0.13 -0.04 3.06 2.83 2q0sA1 PHE 46 HD2 -0.00 0.02 -0.26 -0.04 7.28 7.00 2q0sA1 PHE 46 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 2q0sA1 PHE 46 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 2q0sA1 GLU 47 H 0.10 0.72 0.25 -0.55 8.60 9.13 2q0sA1 GLU 47 HA 0.05 0.09 0.81 -0.75 4.29 4.49 2q0sA1 GLU 47 HB2 0.01 0.05 -0.13 -0.04 2.09 1.99 2q0sA1 GLU 47 HB3 0.01 -0.00 0.04 -0.04 1.99 2.01 2q0sA1 GLU 47 HG2 0.00 -0.01 -0.31 -0.04 2.34 1.98 2q0sA1 GLU 47 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2q0sA1 VAL 48 H 0.02 0.17 0.10 -0.55 8.24 7.98 2q0sA1 VAL 48 HA 0.02 0.28 0.92 -0.75 4.13 4.60 2q0sA1 VAL 48 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 2q0sA1 VAL 48 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.75 2q0sA1 VAL 48 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2q0sA1 ILE 49 H -0.02 0.76 0.37 -0.55 8.25 8.80 2q0sA1 ILE 49 HA -0.08 0.12 0.82 -0.75 4.18 4.29 2q0sA1 ILE 49 HB -0.13 -0.07 0.12 -0.04 1.89 1.77 2q0sA1 ILE 49 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.23 2q0sA1 ILE 49 HG13 -0.06 -0.06 -0.45 -0.04 1.21 0.59 2q0sA1 ILE 49 HG23 -0.50 0.00 -0.17 -0.04 0.93 0.22 2q0sA1 ILE 49 HD13 -0.09 0.02 -0.17 -0.04 0.88 0.60 2q0sA1 GLU 50 H -0.05 0.21 0.10 -0.55 8.60 8.30 2q0sA1 GLU 50 HA -0.07 0.07 0.73 -0.75 4.29 4.27 2q0sA1 GLU 50 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 2q0sA1 GLU 50 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.85 2q0sA1 GLU 50 HG2 -0.19 -0.04 -0.10 -0.04 2.34 1.97 2q0sA1 GLU 50 HG3 -0.10 0.05 -0.15 -0.04 2.34 2.10 2q0sA1 GLU 51 H 0.04 0.62 0.18 -0.55 8.60 8.89 2q0sA1 GLU 51 HA 0.13 0.17 0.80 -0.75 4.29 4.64 2q0sA1 GLU 51 HB2 0.31 0.07 0.02 -0.04 2.09 2.44 2q0sA1 GLU 51 HB3 0.38 -0.05 0.12 -0.04 1.99 2.40 2q0sA1 GLU 51 HG2 0.08 -0.03 -0.65 -0.04 2.34 1.71 2q0sA1 GLU 51 HG3 0.22 0.02 -0.19 -0.04 2.34 2.35 2q0sA1 GLY 52 H 0.09 0.19 -0.18 -0.55 8.43 7.98 2q0sA1 GLY 52 HA2 -0.05 0.18 0.72 -0.51 4.01 4.34 2q0sA1 GLY 52 HA3 0.11 -0.11 0.12 -0.51 4.01 3.63 2q0sA1 LEU 53 H -0.14 0.63 0.26 -0.55 8.37 8.57 2q0sA1 LEU 53 HA -0.18 0.14 0.87 -0.75 4.35 4.42 2q0sA1 LEU 53 HB2 -0.23 0.06 -0.05 -0.04 1.64 1.38 2q0sA1 LEU 53 HB3 -0.23 0.02 0.16 -0.04 1.64 1.55 2q0sA1 LEU 53 HG -0.14 0.07 -0.32 -0.04 1.64 1.22 2q0sA1 LEU 53 HD13 -0.16 -0.04 -0.00 -0.04 0.93 0.69 2q0sA1 LEU 53 HD23 -0.18 -0.03 -0.10 -0.04 0.89 0.54 2q0sA1 SER 54 H -0.34 0.20 0.07 -0.55 8.46 7.84 2q0sA1 SER 54 HA -0.01 -0.15 0.40 -0.75 4.49 3.98 2q0sA1 SER 54 HB2 -0.16 0.07 0.07 -0.04 3.95 3.89 2q0sA1 SER 54 HB3 0.06 0.02 0.02 -0.04 3.93 3.99 2q0sA1 ALA 55 H -0.03 0.04 0.21 -0.55 8.40 8.08 2q0sA1 ALA 55 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 2q0sA1 ALA 55 HB3 0.05 0.06 0.03 -0.04 1.41 1.50 2q0sA1 ARG 56 H -0.05 0.34 -0.24 -0.55 8.46 7.95 2q0sA1 ARG 56 HA -0.04 0.15 0.50 -0.75 4.34 4.20 2q0sA1 ARG 56 HB2 -0.14 0.05 0.08 -0.04 1.90 1.85 2q0sA1 ARG 56 HB3 -0.12 -0.11 0.12 -0.04 1.80 1.64 2q0sA1 ARG 56 HG2 -0.09 -0.07 -0.32 -0.04 1.67 1.15 2q0sA1 ARG 56 HG3 -0.08 0.07 -0.04 -0.04 1.67 1.58 2q0sA1 ARG 56 HD2 -0.45 0.19 0.01 -0.04 3.22 2.93 2q0sA1 ARG 56 HD3 -0.34 -0.06 -0.04 -0.04 3.22 2.74 2q0sA1 THR 57 H -0.04 0.70 0.38 -0.55 8.28 8.77 2q0sA1 THR 57 HA -0.08 -0.05 0.79 -0.75 4.39 4.29 2q0sA1 THR 57 HB -0.31 -0.14 0.13 -0.04 4.32 3.96 2q0sA1 THR 57 HG23 -0.29 0.05 -0.10 -0.04 1.22 0.84 2q0sA1 THR 58 H -0.07 0.09 0.14 -0.55 8.28 7.89 2q0sA1 THR 58 HA 0.05 0.16 0.42 -0.75 4.39 4.26 2q0sA1 THR 58 HB 0.02 0.12 -0.29 -0.04 4.32 4.13 2q0sA1 THR 58 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2q0sA1 ASN 59 H -0.07 0.07 0.02 -0.55 8.53 8.01 2q0sA1 ASN 59 HA 0.02 -0.03 0.69 -0.75 4.76 4.68 2q0sA1 ASN 59 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 2q0sA1 ASN 59 HB3 0.01 0.13 -0.22 -0.04 2.79 2.68 2q0sA1 ASN 59 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 2q0sA1 ASN 59 HD22 0.00 0.05 0.02 -0.04 7.74 7.78 2q0sA1 ILE 60 H -0.12 0.08 -0.00 -0.55 8.25 7.66 2q0sA1 ILE 60 HA -0.04 0.24 0.98 -0.75 4.18 4.61 2q0sA1 ILE 60 HB -0.15 0.02 -0.08 -0.04 1.89 1.64 2q0sA1 ILE 60 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.40 2q0sA1 ILE 60 HG13 0.04 0.25 -0.20 -0.04 1.21 1.25 2q0sA1 ILE 60 HG23 -0.62 -0.05 0.00 -0.04 0.93 0.22 2q0sA1 ILE 60 HD13 0.03 -0.01 0.07 -0.04 0.88 0.93 2q0sA1 ASP 61 H 0.04 0.18 0.09 -0.55 8.40 8.16 2q0sA1 ASP 61 HA 0.07 -0.01 0.42 -0.75 4.63 4.36 2q0sA1 ASP 61 HB2 0.08 0.01 0.04 -0.04 2.71 2.81 2q0sA1 ASP 61 HB3 0.08 0.07 -0.14 -0.04 2.70 2.68 2q0sA1 ASP 62 H 0.14 0.15 0.14 -0.55 8.40 8.28 2q0sA1 ASP 62 HA 0.48 0.21 0.71 -0.75 4.63 5.28 2q0sA1 ASP 62 HB2 0.31 0.06 0.06 -0.04 2.71 3.10 2q0sA1 ASP 62 HB3 0.16 0.10 0.19 -0.04 2.70 3.12 2q0sA1 PRO 63 HA 0.05 0.10 0.29 -0.51 4.44 4.37 2q0sA1 PRO 63 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.26 2q0sA1 PRO 63 HB3 0.04 0.05 0.06 -0.04 2.02 2.12 2q0sA1 PRO 63 HG2 -0.11 -0.01 0.01 -0.04 2.03 1.89 2q0sA1 PRO 63 HG3 -0.00 0.09 0.04 -0.04 2.03 2.11 2q0sA1 PRO 63 HD2 0.17 0.04 0.19 -0.04 3.68 4.05 2q0sA1 PRO 63 HD3 0.20 0.28 0.15 -0.04 3.65 4.24 2q0sA1 THR 64 H 0.03 0.04 -0.42 -0.55 8.28 7.37 2q0sA1 THR 64 HA -0.01 0.21 0.70 -0.75 4.39 4.53 2q0sA1 THR 64 HB -0.02 0.01 0.09 -0.04 4.32 4.36 2q0sA1 THR 64 HG23 -0.13 -0.00 -0.05 -0.04 1.22 1.00 2q0sA1 ASP 65 H 0.06 0.46 -0.31 -0.55 8.40 8.06 2q0sA1 ASP 65 HA 0.02 0.17 0.66 -0.75 4.63 4.73 2q0sA1 ASP 65 HB2 0.04 0.10 -0.38 -0.04 2.71 2.43 2q0sA1 ASP 65 HB3 0.06 -0.07 -0.00 -0.04 2.70 2.65 2q0sA1 PRO 66 HA 0.05 0.10 0.44 -0.51 4.44 4.51 2q0sA1 PRO 66 HB2 0.04 0.05 0.06 -0.04 2.28 2.39 2q0sA1 PRO 66 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 2q0sA1 PRO 66 HG2 0.03 0.05 -0.03 -0.04 2.03 2.03 2q0sA1 PRO 66 HG3 0.02 0.06 0.03 -0.04 2.03 2.11 2q0sA1 PRO 66 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2q0sA1 PRO 66 HD3 0.02 0.18 0.08 -0.04 3.65 3.89 2q0sA1 ARG 67 H 0.03 0.08 -0.48 -0.55 8.46 7.53 2q0sA1 ARG 67 HA 0.04 0.19 0.48 -0.75 4.34 4.30 2q0sA1 ARG 67 HB2 -0.01 -0.00 -0.05 -0.04 1.90 1.80 2q0sA1 ARG 67 HB3 -0.02 0.04 0.06 -0.04 1.80 1.83 2q0sA1 ARG 67 HG2 0.03 0.06 -0.05 -0.04 1.67 1.66 2q0sA1 ARG 67 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.51 2q0sA1 ARG 67 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 2q0sA1 ARG 67 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 2q0sA1 LEU 68 H 0.04 0.18 -0.32 -0.55 8.37 7.73 2q0sA1 LEU 68 HA -0.03 0.19 -0.08 -0.75 4.35 3.68 2q0sA1 LEU 68 HB2 0.08 0.01 0.04 -0.04 1.64 1.72 2q0sA1 LEU 68 HB3 0.04 0.05 0.00 -0.04 1.64 1.69 2q0sA1 LEU 68 HG 0.03 -0.12 -0.12 -0.04 1.64 1.40 2q0sA1 LEU 68 HD13 0.09 0.02 -0.04 -0.04 0.93 0.96 2q0sA1 LEU 68 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.55 2q0sA1 ASN 69 H 0.04 0.18 -0.23 -0.55 8.53 7.97 2q0sA1 ASN 69 HA 0.01 0.03 0.56 -0.75 4.76 4.60 2q0sA1 ASN 69 HB2 0.04 -0.00 -0.20 -0.04 2.88 2.68 2q0sA1 ASN 69 HB3 0.06 0.08 0.03 -0.04 2.79 2.91 2q0sA1 ASN 69 HD21 0.02 0.21 -0.32 -0.04 7.03 6.90 2q0sA1 ASN 69 HD22 0.03 -0.02 -0.30 -0.04 7.74 7.41 2q0sA1 GLY 70 H 0.04 0.39 0.03 -0.55 8.43 8.34 2q0sA1 GLY 70 HA2 0.20 0.04 0.33 -0.51 4.01 4.08 2q0sA1 GLY 70 HA3 0.20 0.16 0.40 -0.51 4.01 4.27 2q0sA1 ALA 71 H 0.09 0.23 0.05 -0.55 8.40 8.23 2q0sA1 ALA 71 HA 0.08 0.08 0.42 -0.75 4.34 4.17 2q0sA1 ALA 71 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 2q0sA1 SER 72 H 0.10 0.13 -0.49 -0.55 8.46 7.66 2q0sA1 SER 72 HA 0.07 0.08 0.46 -0.75 4.49 4.34 2q0sA1 SER 72 HB2 0.11 0.18 0.01 -0.04 3.95 4.21 2q0sA1 SER 72 HB3 0.09 0.01 -0.01 -0.04 3.93 3.98 2q0sA1 TYR 73 H 0.26 0.33 -0.33 -0.55 8.29 8.00 2q0sA1 TYR 73 HA 0.06 0.10 0.63 -0.75 4.56 4.60 2q0sA1 TYR 73 HB2 0.12 0.00 -0.02 -0.04 3.06 3.11 2q0sA1 TYR 73 HB3 0.25 0.12 0.10 -0.04 2.98 3.41 2q0sA1 TYR 73 HD2 0.25 0.01 -0.14 -0.04 7.15 7.23 2q0sA1 TYR 73 HE2 0.18 -0.00 -0.05 -0.04 6.85 6.93 2q0sA1 LEU 74 H 0.16 0.37 0.07 -0.55 8.37 8.43 2q0sA1 LEU 74 HA -0.16 -0.01 0.19 -0.75 4.35 3.61 2q0sA1 LEU 74 HB2 -0.39 0.03 0.06 -0.04 1.64 1.30 2q0sA1 LEU 74 HB3 -0.11 0.06 0.07 -0.04 1.64 1.62 2q0sA1 LEU 74 HG -0.23 0.03 -0.27 -0.04 1.64 1.13 2q0sA1 LEU 74 HD13 -0.95 -0.02 -0.04 -0.04 0.93 -0.13 2q0sA1 LEU 74 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.58 2q0sA1 PRO 75 HA -0.06 0.12 0.39 -0.51 4.44 4.38 2q0sA1 PRO 75 HB2 -0.03 0.00 0.00 -0.04 2.28 2.22 2q0sA1 PRO 75 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 2q0sA1 PRO 75 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 2q0sA1 PRO 75 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 2q0sA1 PRO 75 HD2 0.01 0.15 -0.31 -0.04 3.68 3.49 2q0sA1 PRO 75 HD3 -0.01 0.06 0.06 -0.04 3.65 3.72 2q0sA1 SER 76 H -0.08 0.23 -0.26 -0.55 8.46 7.80 2q0sA1 SER 76 HA -0.09 0.03 0.38 -0.75 4.49 4.06 2q0sA1 SER 76 HB2 -0.24 0.16 0.11 -0.04 3.95 3.94 2q0sA1 SER 76 HB3 -0.16 -0.03 0.02 -0.04 3.93 3.71 2q0sA1 CYS 77 H -0.19 0.42 -0.19 -0.55 8.50 8.00 2q0sA1 CYS 77 HA -0.12 0.01 0.44 -0.75 4.58 4.15 2q0sA1 CYS 77 HB2 -0.14 0.00 -0.00 -0.04 2.97 2.79 2q0sA1 CYS 77 HB3 -0.04 0.11 0.09 -0.04 2.97 3.09 2q0sA1 LEU 78 H -0.07 0.66 -0.05 -0.55 8.37 8.36 2q0sA1 LEU 78 HA 0.03 -0.00 0.36 -0.75 4.35 3.98 2q0sA1 LEU 78 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 2q0sA1 LEU 78 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 2q0sA1 LEU 78 HG -0.11 0.05 -0.02 -0.04 1.64 1.52 2q0sA1 LEU 78 HD13 -0.06 -0.01 -0.21 -0.04 0.93 0.61 2q0sA1 LEU 78 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 2q0sA1 ALA 79 H -0.05 0.50 -0.15 -0.55 8.40 8.15 2q0sA1 ALA 79 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2q0sA1 ALA 79 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2q0sA1 THR 80 H -0.12 0.39 -0.32 -0.55 8.28 7.68 2q0sA1 THR 80 HA -0.14 -0.03 0.49 -0.75 4.39 3.96 2q0sA1 THR 80 HB -0.40 0.19 0.16 -0.04 4.32 4.24 2q0sA1 THR 80 HG23 -0.57 -0.04 -0.11 -0.04 1.22 0.46 2q0sA1 HIS 81 H -0.04 0.36 -0.30 -0.55 8.41 7.88 2q0sA1 HIS 81 HA -0.01 0.16 0.60 -0.75 4.63 4.63 2q0sA1 HIS 81 HB2 0.00 0.05 -0.00 -0.04 3.26 3.27 2q0sA1 HIS 81 HB3 0.00 -0.06 -0.00 -0.04 3.20 3.10 2q0sA1 HIS 81 HD2 0.05 0.02 -0.08 -0.04 6.97 6.91 2q0sA1 HIS 81 HE1 0.04 -0.05 -0.08 -0.04 7.75 7.62 2q0sA1 LEU 82 H 0.01 0.22 -0.22 -0.55 8.37 7.84 2q0sA1 LEU 82 HA -0.08 -0.11 0.27 -0.75 4.35 3.68 2q0sA1 LEU 82 HB2 0.07 0.05 -0.01 -0.04 1.64 1.71 2q0sA1 LEU 82 HB3 -0.00 -0.09 -0.03 -0.04 1.64 1.48 2q0sA1 LEU 82 HG 0.02 0.20 0.00 -0.04 1.64 1.82 2q0sA1 LEU 82 HD13 0.10 -0.00 -0.17 -0.04 0.93 0.82 2q0sA1 LEU 82 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 2q0sA1 PRO 83 HA -0.41 -0.02 0.40 -0.51 4.44 3.90 2q0sA1 PRO 83 HB2 -0.40 0.04 -0.02 -0.04 2.28 1.86 2q0sA1 PRO 83 HB3 -1.66 -0.05 0.09 -0.04 2.02 0.36 2q0sA1 PRO 83 HG2 -0.24 0.06 0.11 -0.04 2.03 1.92 2q0sA1 PRO 83 HG3 -0.41 -0.03 0.09 -0.04 2.03 1.64 2q0sA1 PRO 83 HD2 -0.15 0.12 0.23 -0.04 3.68 3.84 2q0sA1 PRO 83 HD3 -0.34 0.03 0.24 -0.04 3.65 3.55 2q0sA1 LEU 84 H -0.11 0.26 0.15 -0.55 8.37 8.13 2q0sA1 LEU 84 HA -0.04 0.17 0.94 -0.75 4.35 4.67 2q0sA1 LEU 84 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.58 2q0sA1 LEU 84 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.44 2q0sA1 LEU 84 HG 0.01 0.10 -0.69 -0.04 1.64 1.02 2q0sA1 LEU 84 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 2q0sA1 LEU 84 HD23 0.02 0.01 -0.12 -0.04 0.89 0.75 2q0sA1 ASP 85 H 0.01 0.58 0.38 -0.55 8.40 8.82 2q0sA1 ASP 85 HA 0.01 0.20 0.98 -0.75 4.63 5.06 2q0sA1 ASP 85 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 2q0sA1 ASP 85 HB3 0.03 0.01 0.06 -0.04 2.70 2.77 2q0sA1 LEU 86 H 0.04 0.38 0.33 -0.55 8.37 8.57 2q0sA1 LEU 86 HA 0.04 0.27 0.77 -0.75 4.35 4.68 2q0sA1 LEU 86 HB2 0.06 0.10 -0.29 -0.04 1.64 1.46 2q0sA1 LEU 86 HB3 0.07 -0.08 -0.06 -0.04 1.64 1.53 2q0sA1 LEU 86 HG 0.06 -0.06 -0.50 -0.04 1.64 1.09 2q0sA1 LEU 86 HD13 0.04 0.04 -0.36 -0.04 0.93 0.60 2q0sA1 LEU 86 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 2q0sA1 VAL 87 H 0.05 0.74 0.25 -0.55 8.24 8.73 2q0sA1 VAL 87 HA 0.08 0.25 0.96 -0.75 4.13 4.67 2q0sA1 VAL 87 HB 0.04 0.00 0.15 -0.04 2.12 2.27 2q0sA1 VAL 87 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.79 2q0sA1 VAL 87 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2q0sA1 ILE 88 H 0.13 0.60 0.25 -0.55 8.25 8.68 2q0sA1 ILE 88 HA 0.10 0.17 0.85 -0.75 4.18 4.55 2q0sA1 ILE 88 HB 0.24 -0.07 0.13 -0.04 1.89 2.15 2q0sA1 ILE 88 HG12 0.06 0.04 -0.13 -0.04 1.49 1.41 2q0sA1 ILE 88 HG13 0.10 0.02 -0.20 -0.04 1.21 1.09 2q0sA1 ILE 88 HG23 0.14 -0.02 -0.21 -0.04 0.93 0.81 2q0sA1 ILE 88 HD13 0.12 -0.01 -0.15 -0.04 0.88 0.81 2q0sA1 ILE 89 H 0.12 0.73 0.28 -0.55 8.25 8.84 2q0sA1 ILE 89 HA 0.25 0.35 1.01 -0.75 4.18 5.03 2q0sA1 ILE 89 HB 0.10 -0.05 0.16 -0.04 1.89 2.06 2q0sA1 ILE 89 HG12 0.20 0.02 -0.18 -0.04 1.49 1.50 2q0sA1 ILE 89 HG13 0.11 0.05 -0.31 -0.04 1.21 1.03 2q0sA1 ILE 89 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 2q0sA1 ILE 89 HD13 0.06 -0.00 -0.17 -0.04 0.88 0.72 2q0sA1 MET 90 H 0.20 0.52 0.13 -0.55 8.47 8.78 2q0sA1 MET 90 HA 0.16 0.42 1.04 -0.75 4.52 5.39 2q0sA1 MET 90 HB2 0.13 0.03 -0.11 -0.04 2.15 2.16 2q0sA1 MET 90 HB3 0.24 -0.10 0.09 -0.04 2.03 2.22 2q0sA1 MET 90 HG2 0.13 -0.14 -0.20 -0.04 2.63 2.39 2q0sA1 MET 90 HG3 0.12 0.19 -0.19 -0.04 2.56 2.64 2q0sA1 MET 90 HE3 0.29 -0.02 -0.17 -0.04 2.10 2.15 2q0sA1 LEU 91 H 0.19 0.47 0.18 -0.55 8.37 8.66 2q0sA1 LEU 91 HA 0.08 0.04 0.68 -0.75 4.35 4.39 2q0sA1 LEU 91 HB2 0.10 0.06 -0.13 -0.04 1.64 1.64 2q0sA1 LEU 91 HB3 0.06 -0.16 -0.07 -0.04 1.64 1.43 2q0sA1 LEU 91 HG 0.06 0.10 -0.45 -0.04 1.64 1.31 2q0sA1 LEU 91 HD13 0.06 0.03 -0.21 -0.04 0.93 0.77 2q0sA1 LEU 91 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 2q0sA1 GLY 92 H 0.05 0.10 0.14 -0.55 8.43 8.18 2q0sA1 GLY 92 HA2 0.07 -0.04 0.37 -0.51 4.01 3.90 2q0sA1 GLY 92 HA3 0.14 0.32 0.84 -0.51 4.01 4.80 2q0sA1 THR 93 H 0.03 0.16 -0.02 -0.55 8.28 7.90 2q0sA1 THR 93 HA 0.02 0.16 0.39 -0.75 4.39 4.20 2q0sA1 THR 93 HB -0.00 -0.09 0.12 -0.04 4.32 4.31 2q0sA1 THR 93 HG23 -0.08 0.03 -0.09 -0.04 1.22 1.04 2q0sA1 ASN 94 H 0.03 0.08 -0.07 -0.55 8.53 8.02 2q0sA1 ASN 94 HA 0.07 0.11 0.42 -0.75 4.76 4.60 2q0sA1 ASN 94 HB2 -0.01 0.12 -0.12 -0.04 2.88 2.84 2q0sA1 ASN 94 HB3 0.06 0.10 -0.11 -0.04 2.79 2.79 2q0sA1 ASN 94 HD21 0.00 -0.20 0.06 -0.04 7.03 6.85 2q0sA1 ASN 94 HD22 0.00 0.32 -0.01 -0.04 7.74 8.01 2q0sA1 ASP 95 H -0.05 -0.05 -0.31 -0.55 8.40 7.45 2q0sA1 ASP 95 HA -0.38 0.06 0.41 -0.75 4.63 3.97 2q0sA1 ASP 95 HB2 -0.04 0.21 0.05 -0.04 2.71 2.89 2q0sA1 ASP 95 HB3 -0.12 0.03 0.03 -0.04 2.70 2.61 2q0sA1 THR 96 H 0.04 0.33 -0.50 -0.55 8.28 7.60 2q0sA1 THR 96 HA 0.01 0.12 0.53 -0.75 4.39 4.31 2q0sA1 THR 96 HB 0.04 -0.09 0.16 -0.04 4.32 4.39 2q0sA1 THR 96 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.15 2q0sA1 LYS 97 H -0.05 0.40 -0.32 -0.55 8.42 7.89 2q0sA1 LYS 97 HA -0.35 0.09 0.69 -0.75 4.32 4.00 2q0sA1 LYS 97 HB2 -0.58 0.04 0.16 -0.04 1.87 1.44 2q0sA1 LYS 97 HB3 -0.70 -0.04 0.16 -0.04 1.79 1.17 2q0sA1 LYS 97 HG2 -1.61 0.01 -0.06 -0.04 1.46 -0.25 2q0sA1 LYS 97 HG3 -0.60 0.02 0.11 -0.04 1.46 0.94 2q0sA1 LYS 97 HD2 -0.34 -0.03 0.01 -0.04 1.69 1.29 2q0sA1 LYS 97 HD3 -0.65 -0.08 -0.01 -0.04 1.68 0.90 2q0sA1 LYS 97 HE2 -0.05 0.10 0.13 -0.04 2.99 3.14 2q0sA1 LYS 97 HE3 -0.20 -0.02 0.04 -0.04 2.99 2.77 2q0sA1 ALA 98 H -0.20 0.60 0.34 -0.55 8.40 8.59 2q0sA1 ALA 98 HA -0.07 0.10 0.30 -0.75 4.34 3.92 2q0sA1 ALA 98 HB3 -0.06 0.03 0.15 -0.04 1.41 1.50 2q0sA1 TYR 99 H -0.13 0.10 -0.16 -0.55 8.29 7.55 2q0sA1 TYR 99 HA -0.14 0.10 0.39 -0.75 4.56 4.17 2q0sA1 TYR 99 HB2 -0.25 0.02 0.09 -0.04 3.06 2.87 2q0sA1 TYR 99 HB3 -0.22 -0.01 0.10 -0.04 2.98 2.80 2q0sA1 TYR 99 HD2 -0.50 0.02 -0.02 -0.04 7.15 6.61 2q0sA1 TYR 99 HE2 -0.47 -0.04 0.02 -0.04 6.85 6.31 2q0sA1 PHE 100 H -0.39 0.40 -0.38 -0.55 8.34 7.42 2q0sA1 PHE 100 HA -0.04 0.08 0.52 -0.75 4.62 4.43 2q0sA1 PHE 100 HB2 -0.21 0.29 0.07 -0.04 3.15 3.25 2q0sA1 PHE 100 HB3 -0.10 -0.09 0.05 -0.04 3.06 2.87 2q0sA1 PHE 100 HD2 -0.21 0.10 0.03 -0.04 7.28 7.15 2q0sA1 PHE 100 HE2 -0.13 0.13 -0.08 -0.04 7.38 7.25 2q0sA1 PHE 100 HZ 0.02 -0.05 -0.09 -0.04 7.32 7.16 2q0sA1 ARG 101 H 0.01 0.39 -0.22 -0.55 8.46 8.09 2q0sA1 ARG 101 HA 0.01 0.03 0.28 -0.75 4.34 3.92 2q0sA1 ARG 101 HB2 0.04 0.10 -0.22 -0.04 1.90 1.78 2q0sA1 ARG 101 HB3 0.02 -0.10 0.16 -0.04 1.80 1.85 2q0sA1 ARG 101 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 2q0sA1 ARG 101 HG3 0.02 0.20 -0.08 -0.04 1.67 1.77 2q0sA1 ARG 101 HD2 0.04 0.11 -0.09 -0.04 3.22 3.23 2q0sA1 ARG 101 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.11 2q0sA1 ARG 102 H 0.04 0.18 -0.24 -0.55 8.46 7.89 2q0sA1 ARG 102 HA 0.01 0.11 0.83 -0.75 4.34 4.54 2q0sA1 ARG 102 HB2 0.01 0.21 0.01 -0.04 1.90 2.09 2q0sA1 ARG 102 HB3 -0.01 -0.05 -0.14 -0.04 1.80 1.56 2q0sA1 ARG 102 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 2q0sA1 ARG 102 HG3 0.02 0.19 -0.14 -0.04 1.67 1.70 2q0sA1 ARG 102 HD2 -0.18 -0.03 -0.03 -0.04 3.22 2.94 2q0sA1 ARG 102 HD3 -0.06 -0.09 -0.17 -0.04 3.22 2.86 2q0sA1 THR 103 H 0.00 0.08 0.18 -0.55 8.28 7.99 2q0sA1 THR 103 HA -0.01 0.28 0.77 -0.75 4.39 4.68 2q0sA1 THR 103 HB -0.01 0.02 0.16 -0.04 4.32 4.45 2q0sA1 THR 103 HG23 -0.00 0.06 0.04 -0.04 1.22 1.27 2q0sA1 PRO 104 HA -0.02 0.09 0.48 -0.51 4.44 4.48 2q0sA1 PRO 104 HB2 -0.03 0.01 0.08 -0.04 2.28 2.31 2q0sA1 PRO 104 HB3 -0.05 0.06 0.02 -0.04 2.02 2.01 2q0sA1 PRO 104 HG2 -0.03 0.08 0.12 -0.04 2.03 2.15 2q0sA1 PRO 104 HG3 -0.04 0.11 0.13 -0.04 2.03 2.20 2q0sA1 PRO 104 HD2 -0.02 0.08 0.23 -0.04 3.68 3.94 2q0sA1 PRO 104 HD3 -0.02 0.23 0.23 -0.04 3.65 4.05 2q0sA1 LEU 105 H -0.01 0.16 -0.17 -0.55 8.37 7.79 2q0sA1 LEU 105 HA 0.00 0.10 0.41 -0.75 4.35 4.11 2q0sA1 LEU 105 HB2 -0.02 0.05 0.08 -0.04 1.64 1.70 2q0sA1 LEU 105 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 2q0sA1 LEU 105 HG -0.02 -0.00 -0.28 -0.04 1.64 1.29 2q0sA1 LEU 105 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2q0sA1 LEU 105 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 2q0sA1 ASP 106 H -0.00 0.08 -0.19 -0.55 8.40 7.73 2q0sA1 ASP 106 HA -0.00 0.07 0.40 -0.75 4.63 4.34 2q0sA1 ASP 106 HB2 -0.00 0.15 0.12 -0.04 2.71 2.93 2q0sA1 ASP 106 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2q0sA1 ILE 107 H 0.02 0.40 -0.36 -0.55 8.25 7.76 2q0sA1 ILE 107 HA 0.02 -0.04 0.40 -0.75 4.18 3.81 2q0sA1 ILE 107 HB 0.06 0.13 0.12 -0.04 1.89 2.16 2q0sA1 ILE 107 HG12 -0.02 -0.10 -0.09 -0.04 1.49 1.24 2q0sA1 ILE 107 HG13 -0.00 0.18 -0.12 -0.04 1.21 1.23 2q0sA1 ILE 107 HG23 0.13 -0.03 -0.02 -0.04 0.93 0.98 2q0sA1 ILE 107 HD13 -0.01 0.04 -0.27 -0.04 0.88 0.60 2q0sA1 ALA 108 H 0.11 0.63 0.02 -0.55 8.40 8.61 2q0sA1 ALA 108 HA 0.17 0.00 0.45 -0.75 4.34 4.21 2q0sA1 ALA 108 HB3 0.11 0.02 0.04 -0.04 1.41 1.54 2q0sA1 LEU 109 H 0.02 0.56 -0.26 -0.55 8.37 8.15 2q0sA1 LEU 109 HA -0.01 0.05 0.48 -0.75 4.35 4.11 2q0sA1 LEU 109 HB2 -0.00 0.12 0.15 -0.04 1.64 1.86 2q0sA1 LEU 109 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 2q0sA1 LEU 109 HG -0.02 0.05 0.02 -0.04 1.64 1.65 2q0sA1 LEU 109 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2q0sA1 LEU 109 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 2q0sA1 GLY 110 H 0.01 0.44 -0.14 -0.55 8.43 8.19 2q0sA1 GLY 110 HA2 -0.00 0.05 0.47 -0.51 4.01 4.02 2q0sA1 GLY 110 HA3 -0.01 -0.08 0.31 -0.51 4.01 3.72 2q0sA1 MET 111 H -0.02 0.61 -0.07 -0.55 8.47 8.44 2q0sA1 MET 111 HA -0.05 -0.03 0.45 -0.75 4.52 4.13 2q0sA1 MET 111 HB2 -0.31 -0.05 0.08 -0.04 2.15 1.83 2q0sA1 MET 111 HB3 -0.28 0.16 0.16 -0.04 2.03 2.03 2q0sA1 MET 111 HG2 -0.83 -0.01 -0.02 -0.04 2.63 1.73 2q0sA1 MET 111 HG3 -0.23 0.04 -0.19 -0.04 2.56 2.14 2q0sA1 MET 111 HE3 -0.15 -0.02 -0.02 -0.04 2.10 1.87 2q0sA1 SER 112 H -0.04 0.50 -0.25 -0.55 8.46 8.13 2q0sA1 SER 112 HA -0.01 0.02 0.41 -0.75 4.49 4.15 2q0sA1 SER 112 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 2q0sA1 SER 112 HB3 -0.02 0.05 0.12 -0.04 3.93 4.05 2q0sA1 VAL 113 H -0.00 0.39 -0.25 -0.55 8.24 7.83 2q0sA1 VAL 113 HA 0.01 0.04 0.48 -0.75 4.13 3.90 2q0sA1 VAL 113 HB 0.01 0.15 0.17 -0.04 2.12 2.41 2q0sA1 VAL 113 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 2q0sA1 VAL 113 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2q0sA1 LEU 114 H 0.01 0.36 -0.15 -0.55 8.37 8.03 2q0sA1 LEU 114 HA -0.00 0.02 0.39 -0.75 4.35 4.00 2q0sA1 LEU 114 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 2q0sA1 LEU 114 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.61 2q0sA1 LEU 114 HG 0.05 0.16 0.04 -0.04 1.64 1.85 2q0sA1 LEU 114 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.98 2q0sA1 LEU 114 HD23 0.10 0.02 -0.10 -0.04 0.89 0.86 2q0sA1 VAL 115 H -0.01 0.60 -0.09 -0.55 8.24 8.19 2q0sA1 VAL 115 HA 0.01 0.01 0.37 -0.75 4.13 3.77 2q0sA1 VAL 115 HB 0.01 0.08 0.13 -0.04 2.12 2.29 2q0sA1 VAL 115 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 2q0sA1 VAL 115 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 2q0sA1 THR 116 H 0.01 0.58 -0.17 -0.55 8.28 8.16 2q0sA1 THR 116 HA 0.01 0.02 0.45 -0.75 4.39 4.12 2q0sA1 THR 116 HB 0.01 0.09 0.15 -0.04 4.32 4.53 2q0sA1 THR 116 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2q0sA1 GLN 117 H -0.00 0.48 -0.20 -0.55 8.47 8.20 2q0sA1 GLN 117 HA -0.01 0.01 0.41 -0.75 4.36 4.02 2q0sA1 GLN 117 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 2q0sA1 GLN 117 HB3 -0.04 -0.07 -0.04 -0.04 2.02 1.83 2q0sA1 GLN 117 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.33 2q0sA1 GLN 117 HG3 -0.00 0.18 0.05 -0.04 2.39 2.57 2q0sA1 GLN 117 HE21 0.02 0.24 0.11 -0.04 6.97 7.30 2q0sA1 GLN 117 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 2q0sA1 VAL 118 H -0.02 0.48 -0.21 -0.55 8.24 7.95 2q0sA1 VAL 118 HA -0.02 -0.00 0.43 -0.75 4.13 3.78 2q0sA1 VAL 118 HB 0.00 0.11 0.11 -0.04 2.12 2.30 2q0sA1 VAL 118 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 2q0sA1 VAL 118 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 2q0sA1 LEU 119 H 0.00 0.52 -0.06 -0.55 8.37 8.29 2q0sA1 LEU 119 HA 0.01 0.12 0.28 -0.75 4.35 4.00 2q0sA1 LEU 119 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 2q0sA1 LEU 119 HB3 0.01 -0.05 0.10 -0.04 1.64 1.65 2q0sA1 LEU 119 HG 0.01 0.20 0.05 -0.04 1.64 1.86 2q0sA1 LEU 119 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2q0sA1 LEU 119 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 2q0sA1 THR 120 H 0.00 0.42 -0.43 -0.55 8.28 7.71 2q0sA1 THR 120 HA 0.01 0.08 0.73 -0.75 4.39 4.45 2q0sA1 THR 120 HB 0.00 -0.08 0.18 -0.04 4.32 4.38 2q0sA1 THR 120 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 2q0sA1 SER 121 H 0.00 0.45 -0.33 -0.55 8.46 8.04 2q0sA1 SER 121 HA 0.00 0.09 0.48 -0.75 4.49 4.31 2q0sA1 SER 121 HB2 -0.00 -0.14 0.09 -0.04 3.95 3.86 2q0sA1 SER 121 HB3 -0.01 0.18 0.14 -0.04 3.93 4.19 2q0sA1 ALA 122 H 0.01 0.08 -0.30 -0.55 8.40 7.65 2q0sA1 ALA 122 HA 0.04 0.08 0.04 -0.75 4.34 3.75 2q0sA1 ALA 122 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 2q0sA1 GLY 123 H 0.07 0.52 0.07 -0.55 8.43 8.54 2q0sA1 GLY 123 HA2 0.03 -0.05 0.16 -0.51 4.01 3.64 2q0sA1 GLY 123 HA3 0.01 0.09 0.39 -0.51 4.01 3.99 2q0sA1 GLY 124 H 0.03 0.50 -0.53 -0.55 8.43 7.88 2q0sA1 GLY 124 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2q0sA1 GLY 124 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 2q0sA1 VAL 125 H 0.01 0.21 0.18 -0.55 8.24 8.10 2q0sA1 VAL 125 HA -0.00 0.11 0.89 -0.75 4.13 4.38 2q0sA1 VAL 125 HB -0.00 0.04 0.20 -0.04 2.12 2.32 2q0sA1 VAL 125 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.86 2q0sA1 VAL 125 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2q0sA1 GLY 126 H -0.01 0.20 0.03 -0.55 8.43 8.10 2q0sA1 GLY 126 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2q0sA1 GLY 126 HA3 -0.02 0.01 0.24 -0.51 4.01 3.73 2q0sA1 THR 127 H -0.02 0.45 -0.10 -0.55 8.28 8.07 2q0sA1 THR 127 HA -0.12 0.20 1.04 -0.75 4.39 4.75 2q0sA1 THR 127 HB -0.36 -0.11 0.13 -0.04 4.32 3.94 2q0sA1 THR 127 HG23 0.06 0.05 -0.16 -0.04 1.22 1.13 2q0sA1 THR 128 H -0.33 0.15 0.15 -0.55 8.28 7.69 2q0sA1 THR 128 HA -0.07 0.18 0.76 -0.75 4.39 4.51 2q0sA1 THR 128 HB -0.09 0.00 0.14 -0.04 4.32 4.33 2q0sA1 THR 128 HG23 -0.10 0.00 -0.03 -0.04 1.22 1.06 2q0sA1 TYR 129 H -0.06 0.04 -0.18 -0.55 8.29 7.54 2q0sA1 TYR 129 HA 0.00 0.11 0.33 -0.75 4.56 4.24 2q0sA1 TYR 129 HB2 0.00 -0.05 -0.00 -0.04 3.06 2.97 2q0sA1 TYR 129 HB3 0.00 0.15 0.03 -0.04 2.98 3.13 2q0sA1 TYR 129 HD2 0.00 0.05 -0.06 -0.04 7.15 7.11 2q0sA1 TYR 129 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 2q0sA1 PRO 130 HA 0.05 0.03 0.48 -0.51 4.44 4.50 2q0sA1 PRO 130 HB2 0.04 0.23 0.04 -0.04 2.28 2.54 2q0sA1 PRO 130 HB3 0.05 -0.03 0.12 -0.04 2.02 2.11 2q0sA1 PRO 130 HG2 0.04 0.13 -0.04 -0.04 2.03 2.12 2q0sA1 PRO 130 HG3 0.05 0.00 0.06 -0.04 2.03 2.11 2q0sA1 PRO 130 HD2 0.19 0.03 0.20 -0.04 3.68 4.06 2q0sA1 PRO 130 HD3 0.15 0.13 0.21 -0.04 3.65 4.11 2q0sA1 ALA 131 H 0.03 0.06 0.18 -0.55 8.40 8.11 2q0sA1 ALA 131 HA 0.02 0.09 0.52 -0.75 4.34 4.21 2q0sA1 ALA 131 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2q0sA1 PRO 132 HA 0.02 0.16 0.58 -0.51 4.44 4.69 2q0sA1 PRO 132 HB2 0.02 0.09 -0.30 -0.04 2.28 2.05 2q0sA1 PRO 132 HB3 0.01 -0.09 -0.54 -0.04 2.02 1.36 2q0sA1 PRO 132 HG2 0.01 0.00 -0.08 -0.04 2.03 1.92 2q0sA1 PRO 132 HG3 0.01 -0.05 -0.10 -0.04 2.03 1.85 2q0sA1 PRO 132 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 2q0sA1 PRO 132 HD3 0.01 0.14 0.12 -0.04 3.65 3.88 2q0sA1 LYS 133 H 0.03 0.48 0.22 -0.55 8.42 8.59 2q0sA1 LYS 133 HA 0.02 0.13 0.73 -0.75 4.32 4.45 2q0sA1 LYS 133 HB2 0.03 0.04 0.15 -0.04 1.87 2.05 2q0sA1 LYS 133 HB3 0.03 -0.04 0.11 -0.04 1.79 1.85 2q0sA1 LYS 133 HG2 0.02 -0.01 0.13 -0.04 1.46 1.56 2q0sA1 LYS 133 HG3 0.02 0.02 0.11 -0.04 1.46 1.58 2q0sA1 LYS 133 HD2 0.03 0.01 0.06 -0.04 1.69 1.74 2q0sA1 LYS 133 HD3 0.03 -0.03 0.09 -0.04 1.68 1.73 2q0sA1 LYS 133 HE2 0.03 0.16 0.14 -0.04 2.99 3.27 2q0sA1 LYS 133 HE3 0.02 -0.07 0.09 -0.04 2.99 2.99 2q0sA1 VAL 134 H 0.03 0.26 0.20 -0.55 8.24 8.19 2q0sA1 VAL 134 HA 0.04 0.23 1.03 -0.75 4.13 4.68 2q0sA1 VAL 134 HB 0.03 0.06 -0.16 -0.04 2.12 2.01 2q0sA1 VAL 134 HG13 0.04 -0.00 -0.00 -0.04 0.97 0.96 2q0sA1 VAL 134 HG23 0.04 -0.02 -0.11 -0.04 0.95 0.81 2q0sA1 LEU 135 H 0.06 0.66 0.32 -0.55 8.37 8.87 2q0sA1 LEU 135 HA 0.06 0.28 0.81 -0.75 4.35 4.75 2q0sA1 LEU 135 HB2 0.03 0.05 -0.13 -0.04 1.64 1.55 2q0sA1 LEU 135 HB3 0.05 -0.09 0.09 -0.04 1.64 1.65 2q0sA1 LEU 135 HG 0.03 -0.04 -0.51 -0.04 1.64 1.08 2q0sA1 LEU 135 HD13 0.04 0.04 -0.40 -0.04 0.93 0.56 2q0sA1 LEU 135 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.57 2q0sA1 VAL 136 H 0.11 0.74 0.23 -0.55 8.24 8.77 2q0sA1 VAL 136 HA 0.08 0.10 0.72 -0.75 4.13 4.27 2q0sA1 VAL 136 HB 0.24 0.06 0.19 -0.04 2.12 2.57 2q0sA1 VAL 136 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 2q0sA1 VAL 136 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 2q0sA1 VAL 137 H 0.12 0.66 0.39 -0.55 8.24 8.87 2q0sA1 VAL 137 HA -0.05 0.40 1.16 -0.75 4.13 4.89 2q0sA1 VAL 137 HB 0.09 -0.04 -0.00 -0.04 2.12 2.12 2q0sA1 VAL 137 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.73 2q0sA1 VAL 137 HG23 0.05 0.02 -0.33 -0.04 0.95 0.65 2q0sA1 SER 138 H 0.08 0.27 0.23 -0.55 8.46 8.50 2q0sA1 SER 138 HA 0.19 0.17 0.79 -0.75 4.49 4.88 2q0sA1 SER 138 HB2 -0.08 0.08 -0.10 -0.04 3.95 3.81 2q0sA1 SER 138 HB3 0.09 0.06 -0.12 -0.04 3.93 3.92 2q0sA1 PRO 139 HA 0.05 0.07 0.42 -0.51 4.44 4.48 2q0sA1 PRO 139 HB2 0.02 0.17 -0.03 -0.04 2.28 2.41 2q0sA1 PRO 139 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 2q0sA1 PRO 139 HG2 -0.04 0.10 -0.07 -0.04 2.03 1.98 2q0sA1 PRO 139 HG3 0.02 -0.21 -0.12 -0.04 2.03 1.68 2q0sA1 PRO 139 HD2 -0.08 0.03 0.20 -0.04 3.68 3.80 2q0sA1 PRO 139 HD3 0.14 0.28 0.19 -0.04 3.65 4.21 2q0sA1 PRO 140 HA -0.06 0.04 0.47 -0.51 4.44 4.39 2q0sA1 PRO 140 HB2 0.00 0.06 -0.18 -0.04 2.28 2.12 2q0sA1 PRO 140 HB3 -0.07 0.23 -0.03 -0.04 2.02 2.11 2q0sA1 PRO 140 HG2 0.03 -0.01 -0.19 -0.04 2.03 1.83 2q0sA1 PRO 140 HG3 -0.10 0.05 -0.23 -0.04 2.03 1.72 2q0sA1 PRO 140 HD2 0.22 0.09 0.05 -0.04 3.68 4.01 2q0sA1 PRO 140 HD3 0.18 0.07 0.11 -0.04 3.65 3.96 2q0sA1 PRO 141 HA -0.07 -0.03 0.44 -0.51 4.44 4.27 2q0sA1 PRO 141 HB2 -0.05 0.03 0.02 -0.04 2.28 2.23 2q0sA1 PRO 141 HB3 -0.06 0.03 0.04 -0.04 2.02 2.00 2q0sA1 PRO 141 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 2q0sA1 PRO 141 HG3 -0.06 0.07 0.05 -0.04 2.03 2.05 2q0sA1 PRO 141 HD2 -0.06 0.10 0.25 -0.04 3.68 3.93 2q0sA1 PRO 141 HD3 -0.07 0.05 0.24 -0.04 3.65 3.83 2q0sA1 LEU 142 H -0.10 0.03 0.19 -0.55 8.37 7.93 2q0sA1 LEU 142 HA -0.16 0.12 0.56 -0.75 4.35 4.12 2q0sA1 LEU 142 HB2 -0.16 -0.12 0.06 -0.04 1.64 1.38 2q0sA1 LEU 142 HB3 -0.27 0.13 0.10 -0.04 1.64 1.56 2q0sA1 LEU 142 HG -0.20 -0.01 0.06 -0.04 1.64 1.44 2q0sA1 LEU 142 HD13 -0.35 0.01 -0.12 -0.04 0.93 0.43 2q0sA1 LEU 142 HD23 -0.52 0.01 0.07 -0.04 0.89 0.41 2q0sA1 ALA 143 H -0.15 0.65 0.32 -0.55 8.40 8.67 2q0sA1 ALA 143 HA -0.06 0.10 0.76 -0.75 4.34 4.39 2q0sA1 ALA 143 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.39 2q0sA1 PRO 144 HA -0.02 -0.01 0.52 -0.51 4.44 4.42 2q0sA1 PRO 144 HB2 0.00 0.02 0.02 -0.04 2.28 2.29 2q0sA1 PRO 144 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2q0sA1 PRO 144 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 2q0sA1 PRO 144 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 2q0sA1 PRO 144 HD2 -0.02 0.11 0.19 -0.04 3.68 3.93 2q0sA1 PRO 144 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 2q0sA1 MET 145 H 0.01 0.11 0.12 -0.55 8.47 8.16 2q0sA1 MET 145 HA 0.05 0.30 0.66 -0.75 4.52 4.78 2q0sA1 MET 145 HB2 0.08 -0.08 0.07 -0.04 2.15 2.18 2q0sA1 MET 145 HB3 0.15 -0.10 -0.01 -0.04 2.03 2.04 2q0sA1 MET 145 HG2 -0.17 0.15 -0.03 -0.04 2.63 2.53 2q0sA1 MET 145 HG3 -0.09 0.18 -0.12 -0.04 2.56 2.48 2q0sA1 MET 145 HE3 -0.50 0.02 -0.05 -0.04 2.10 1.54 2q0sA1 PRO 146 HA 0.07 0.10 0.50 -0.51 4.44 4.60 2q0sA1 PRO 146 HB2 0.11 0.01 0.02 -0.04 2.28 2.38 2q0sA1 PRO 146 HB3 0.06 -0.00 0.09 -0.04 2.02 2.14 2q0sA1 PRO 146 HG2 0.09 0.10 0.11 -0.04 2.03 2.28 2q0sA1 PRO 146 HG3 0.06 0.01 -0.01 -0.04 2.03 2.05 2q0sA1 PRO 146 HD2 0.14 0.03 0.25 -0.04 3.68 4.06 2q0sA1 PRO 146 HD3 0.07 0.35 0.08 -0.04 3.65 4.11 2q0sA1 HIS 147 H 0.31 0.10 -0.16 -0.55 8.41 8.11 2q0sA1 HIS 147 HA 0.12 0.22 0.53 -0.75 4.63 4.74 2q0sA1 HIS 147 HB2 0.22 0.13 0.11 -0.04 3.26 3.68 2q0sA1 HIS 147 HB3 0.26 -0.19 0.13 -0.04 3.20 3.36 2q0sA1 HIS 147 HD2 0.08 0.17 -0.11 -0.04 6.97 7.07 2q0sA1 HIS 147 HE1 0.08 0.02 0.04 -0.04 7.75 7.85 2q0sA1 PRO 148 HA 0.11 0.12 0.31 -0.51 4.44 4.47 2q0sA1 PRO 148 HB2 0.11 0.02 0.02 -0.04 2.28 2.40 2q0sA1 PRO 148 HB3 0.04 0.08 0.14 -0.04 2.02 2.23 2q0sA1 PRO 148 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2q0sA1 PRO 148 HG3 -0.06 0.08 0.12 -0.04 2.03 2.13 2q0sA1 PRO 148 HD2 -0.84 0.07 0.27 -0.04 3.68 3.14 2q0sA1 PRO 148 HD3 -0.15 0.29 0.30 -0.04 3.65 4.06 2q0sA1 TRP 149 H 0.82 0.13 -0.20 -0.55 7.97 8.18 2q0sA1 TRP 149 HA 0.09 0.12 0.56 -0.75 4.62 4.63 2q0sA1 TRP 149 HB2 0.09 0.05 0.08 -0.04 3.23 3.41 2q0sA1 TRP 149 HB3 -0.16 -0.02 0.05 -0.04 3.23 3.07 2q0sA1 TRP 149 HD1 -0.30 -0.00 -0.14 -0.04 7.22 6.73 2q0sA1 TRP 149 HE1 -0.05 0.01 -0.05 -0.04 10.20 10.07 2q0sA1 TRP 149 HE3 0.02 0.00 0.03 -0.04 7.59 7.60 2q0sA1 TRP 149 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.30 2q0sA1 TRP 149 HZ3 -0.02 0.03 0.01 -0.04 7.13 7.10 2q0sA1 TRP 149 HH2 -0.09 0.03 -0.00 -0.04 7.19 7.09 2q0sA1 PHE 150 H 0.32 0.09 -0.15 -0.55 8.34 8.05 2q0sA1 PHE 150 HA -0.00 0.03 0.44 -0.75 4.62 4.33 2q0sA1 PHE 150 HB2 0.18 0.04 0.12 -0.04 3.15 3.45 2q0sA1 PHE 150 HB3 0.13 0.06 -0.02 -0.04 3.06 3.19 2q0sA1 PHE 150 HD2 0.17 0.00 0.04 -0.04 7.28 7.45 2q0sA1 PHE 150 HE2 0.18 0.01 0.02 -0.04 7.38 7.55 2q0sA1 PHE 150 HZ 0.13 0.05 -0.03 -0.04 7.32 7.44 2q0sA1 GLN 151 H 0.22 0.56 -0.21 -0.55 8.47 8.50 2q0sA1 GLN 151 HA 0.10 -0.00 0.34 -0.75 4.36 4.04 2q0sA1 GLN 151 HB2 0.08 0.08 0.08 -0.04 2.15 2.36 2q0sA1 GLN 151 HB3 0.05 -0.06 -0.03 -0.04 2.02 1.94 2q0sA1 GLN 151 HG2 0.07 -0.09 0.06 -0.04 2.40 2.40 2q0sA1 GLN 151 HG3 0.14 0.11 -0.14 -0.04 2.39 2.46 2q0sA1 GLN 151 HE21 0.04 -0.08 -0.04 -0.04 6.97 6.85 2q0sA1 GLN 151 HE22 0.07 0.33 0.06 -0.04 7.69 8.10 2q0sA1 LEU 152 H -0.04 0.45 -0.20 -0.55 8.37 8.04 2q0sA1 LEU 152 HA -0.09 0.01 0.53 -0.75 4.35 4.05 2q0sA1 LEU 152 HB2 -0.34 0.09 0.29 -0.04 1.64 1.65 2q0sA1 LEU 152 HB3 -0.37 -0.05 0.02 -0.04 1.64 1.20 2q0sA1 LEU 152 HG 0.00 0.02 0.10 -0.04 1.64 1.72 2q0sA1 LEU 152 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 2q0sA1 LEU 152 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.85 2q0sA1 ILE 153 H -0.51 0.60 0.02 -0.55 8.25 7.82 2q0sA1 ILE 153 HA -0.33 0.03 0.39 -0.75 4.18 3.51 2q0sA1 ILE 153 HB -0.28 -0.08 0.14 -0.04 1.89 1.63 2q0sA1 ILE 153 HG12 -0.21 0.12 0.15 -0.04 1.49 1.51 2q0sA1 ILE 153 HG13 -0.55 0.02 -0.15 -0.04 1.21 0.49 2q0sA1 ILE 153 HG23 -1.15 0.04 0.06 -0.04 0.93 -0.16 2q0sA1 ILE 153 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.83 2q0sA1 PHE 154 H 0.02 0.50 -0.34 -0.55 8.34 7.97 2q0sA1 PHE 154 HA -0.09 0.13 0.90 -0.75 4.62 4.80 2q0sA1 PHE 154 HB2 -0.08 0.23 0.09 -0.04 3.15 3.36 2q0sA1 PHE 154 HB3 -0.09 -0.16 0.15 -0.04 3.06 2.92 2q0sA1 PHE 154 HD2 -0.09 0.04 -0.04 -0.04 7.28 7.14 2q0sA1 PHE 154 HE2 -0.20 0.07 -0.07 -0.04 7.38 7.14 2q0sA1 PHE 154 HZ -0.20 -0.09 -0.10 -0.04 7.32 6.89 2q0sA1 GLU 155 H -0.04 0.40 -0.21 -0.55 8.60 8.20 2q0sA1 GLU 155 HA 0.02 -0.07 0.47 -0.75 4.29 3.95 2q0sA1 GLU 155 HB2 -0.02 0.16 0.25 -0.04 2.09 2.44 2q0sA1 GLU 155 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.10 2q0sA1 GLU 155 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.17 2q0sA1 GLU 155 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.34 2q0sA1 GLY 156 H 0.01 0.08 0.26 -0.55 8.43 8.23 2q0sA1 GLY 156 HA2 -0.00 -0.05 0.42 -0.51 4.01 3.87 2q0sA1 GLY 156 HA3 -0.00 0.19 0.62 -0.51 4.01 4.31 2q0sA1 GLY 157 H 0.06 0.77 -0.21 -0.55 8.43 8.50 2q0sA1 GLY 157 HA2 0.04 0.08 0.44 -0.51 4.01 4.05 2q0sA1 GLY 157 HA3 0.14 0.14 0.26 -0.51 4.01 4.04 2q0sA1 GLU 158 H -0.01 0.17 -0.01 -0.55 8.60 8.20 2q0sA1 GLU 158 HA -0.07 0.04 0.48 -0.75 4.29 3.98 2q0sA1 GLU 158 HB2 -0.03 -0.08 0.05 -0.04 2.09 1.98 2q0sA1 GLU 158 HB3 -0.04 0.08 -0.07 -0.04 1.99 1.92 2q0sA1 GLU 158 HG2 -0.08 0.12 -0.40 -0.04 2.34 1.93 2q0sA1 GLU 158 HG3 -0.08 -0.02 -0.06 -0.04 2.34 2.13 2q0sA1 GLN 159 H -0.02 0.08 -0.29 -0.55 8.47 7.70 2q0sA1 GLN 159 HA -0.03 0.08 0.36 -0.75 4.36 4.02 2q0sA1 GLN 159 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 2q0sA1 GLN 159 HB3 -0.02 0.15 0.13 -0.04 2.02 2.24 2q0sA1 GLN 159 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 2q0sA1 GLN 159 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 2q0sA1 GLN 159 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2q0sA1 GLN 159 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2q0sA1 LYS 160 H -0.02 0.42 -0.04 -0.55 8.42 8.23 2q0sA1 LYS 160 HA -0.03 -0.01 0.44 -0.75 4.32 3.97 2q0sA1 LYS 160 HB2 -0.01 0.08 0.16 -0.04 1.87 2.06 2q0sA1 LYS 160 HB3 -0.02 -0.09 0.01 -0.04 1.79 1.64 2q0sA1 LYS 160 HG2 -0.02 -0.12 0.08 -0.04 1.46 1.37 2q0sA1 LYS 160 HG3 -0.01 0.11 0.14 -0.04 1.46 1.66 2q0sA1 LYS 160 HD2 0.00 0.08 -0.05 -0.04 1.69 1.68 2q0sA1 LYS 160 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 2q0sA1 LYS 160 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 2q0sA1 LYS 160 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2q0sA1 THR 161 H -0.04 0.66 -0.15 -0.55 8.28 8.20 2q0sA1 THR 161 HA -0.08 -0.02 0.49 -0.75 4.39 4.03 2q0sA1 THR 161 HB -0.07 0.04 0.04 -0.04 4.32 4.29 2q0sA1 THR 161 HG23 -0.06 0.01 0.03 -0.04 1.22 1.17 2q0sA1 THR 162 H -0.05 0.46 -0.21 -0.55 8.28 7.93 2q0sA1 THR 162 HA -0.06 0.06 0.65 -0.75 4.39 4.29 2q0sA1 THR 162 HB -0.04 -0.06 0.16 -0.04 4.32 4.34 2q0sA1 THR 162 HG23 -0.04 0.07 0.09 -0.04 1.22 1.30 2q0sA1 GLU 163 H -0.07 0.49 -0.43 -0.55 8.60 8.04 2q0sA1 GLU 163 HA -0.06 0.14 0.81 -0.75 4.29 4.42 2q0sA1 GLU 163 HB2 -0.06 0.14 0.14 -0.04 2.09 2.27 2q0sA1 GLU 163 HB3 -0.05 -0.12 0.16 -0.04 1.99 1.93 2q0sA1 GLU 163 HG2 -0.04 0.17 -0.02 -0.04 2.34 2.41 2q0sA1 GLU 163 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.25 2q0sA1 LEU 164 H -0.13 0.44 -0.12 -0.55 8.37 8.01 2q0sA1 LEU 164 HA -0.30 0.00 0.35 -0.75 4.35 3.65 2q0sA1 LEU 164 HB2 -0.27 0.17 0.13 -0.04 1.64 1.63 2q0sA1 LEU 164 HB3 -0.86 -0.03 0.07 -0.04 1.64 0.78 2q0sA1 LEU 164 HG -0.16 0.15 0.08 -0.04 1.64 1.67 2q0sA1 LEU 164 HD13 -0.15 0.03 -0.06 -0.04 0.93 0.72 2q0sA1 LEU 164 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.60 2q0sA1 ALA 165 H -0.10 0.26 -0.18 -0.55 8.40 7.84 2q0sA1 ALA 165 HA 0.15 0.04 0.45 -0.75 4.34 4.23 2q0sA1 ALA 165 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2q0sA1 ARG 166 H -0.08 0.19 -0.31 -0.55 8.46 7.71 2q0sA1 ARG 166 HA -0.10 0.07 0.42 -0.75 4.34 3.98 2q0sA1 ARG 166 HB2 -0.06 0.02 0.10 -0.04 1.90 1.92 2q0sA1 ARG 166 HB3 -0.06 0.12 0.17 -0.04 1.80 1.99 2q0sA1 ARG 166 HG2 -0.06 -0.02 -0.22 -0.04 1.67 1.34 2q0sA1 ARG 166 HG3 -0.05 0.01 0.03 -0.04 1.67 1.61 2q0sA1 ARG 166 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 2q0sA1 ARG 166 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.14 2q0sA1 VAL 167 H -0.08 0.43 -0.04 -0.55 8.24 7.99 2q0sA1 VAL 167 HA -0.03 0.07 0.35 -0.75 4.13 3.76 2q0sA1 VAL 167 HB 0.03 -0.03 0.00 -0.04 2.12 2.09 2q0sA1 VAL 167 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 2q0sA1 VAL 167 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.95 2q0sA1 TYR 168 H 0.02 0.66 -0.04 -0.55 8.29 8.38 2q0sA1 TYR 168 HA -0.04 0.03 0.54 -0.75 4.56 4.34 2q0sA1 TYR 168 HB2 0.10 0.10 0.10 -0.04 3.06 3.32 2q0sA1 TYR 168 HB3 0.19 -0.01 -0.10 -0.04 2.98 3.01 2q0sA1 TYR 168 HD2 0.10 -0.08 -0.21 -0.04 7.15 6.92 2q0sA1 TYR 168 HE2 0.04 0.06 -0.06 -0.04 6.85 6.85 2q0sA1 SER 169 H -0.43 0.58 -0.20 -0.55 8.46 7.86 2q0sA1 SER 169 HA -0.91 0.04 0.49 -0.75 4.49 3.35 2q0sA1 SER 169 HB2 -1.17 -0.02 0.11 -0.04 3.95 2.83 2q0sA1 SER 169 HB3 -0.37 0.09 0.17 -0.04 3.93 3.78 2q0sA1 ALA 170 H -0.14 0.43 -0.20 -0.55 8.40 7.95 2q0sA1 ALA 170 HA -0.04 0.04 0.39 -0.75 4.34 3.97 2q0sA1 ALA 170 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2q0sA1 LEU 171 H -0.03 0.47 -0.13 -0.55 8.37 8.14 2q0sA1 LEU 171 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 2q0sA1 LEU 171 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 2q0sA1 LEU 171 HB3 0.00 0.09 0.20 -0.04 1.64 1.88 2q0sA1 LEU 171 HG 0.02 0.04 -0.36 -0.04 1.64 1.30 2q0sA1 LEU 171 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2q0sA1 LEU 171 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 2q0sA1 ALA 172 H -0.01 0.61 -0.13 -0.55 8.40 8.32 2q0sA1 ALA 172 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 2q0sA1 ALA 172 HB3 0.10 0.07 0.00 -0.04 1.41 1.54 2q0sA1 SER 173 H 0.01 0.53 -0.19 -0.55 8.46 8.26 2q0sA1 SER 173 HA 0.04 0.04 0.49 -0.75 4.49 4.30 2q0sA1 SER 173 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 2q0sA1 SER 173 HB3 0.04 0.09 0.19 -0.04 3.93 4.20 2q0sA1 PHE 174 H 0.18 0.53 -0.09 -0.55 8.34 8.41 2q0sA1 PHE 174 HA -0.00 -0.01 0.41 -0.75 4.62 4.26 2q0sA1 PHE 174 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.23 2q0sA1 PHE 174 HB3 -0.01 0.10 0.17 -0.04 3.06 3.28 2q0sA1 PHE 174 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.18 2q0sA1 PHE 174 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.29 2q0sA1 PHE 174 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 2q0sA1 MET 175 H 0.15 0.53 -0.12 -0.55 8.47 8.48 2q0sA1 MET 175 HA -0.00 0.04 0.50 -0.75 4.52 4.30 2q0sA1 MET 175 HB2 0.07 0.03 0.05 -0.04 2.15 2.26 2q0sA1 MET 175 HB3 0.05 -0.03 0.08 -0.04 2.03 2.09 2q0sA1 MET 175 HG2 0.19 -0.03 -0.03 -0.04 2.63 2.72 2q0sA1 MET 175 HG3 0.20 0.11 0.05 -0.04 2.56 2.88 2q0sA1 MET 175 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 2q0sA1 LYS 176 H 0.01 0.31 -0.54 -0.55 8.42 7.64 2q0sA1 LYS 176 HA 0.01 0.01 0.32 -0.75 4.32 3.90 2q0sA1 LYS 176 HB2 -0.02 0.11 0.06 -0.04 1.87 1.98 2q0sA1 LYS 176 HB3 -0.01 -0.09 0.18 -0.04 1.79 1.82 2q0sA1 LYS 176 HG2 -0.09 0.14 -0.26 -0.04 1.46 1.20 2q0sA1 LYS 176 HG3 -0.06 -0.10 -0.03 -0.04 1.46 1.22 2q0sA1 LYS 176 HD2 -0.03 -0.11 0.05 -0.04 1.69 1.56 2q0sA1 LYS 176 HD3 -0.02 0.23 0.12 -0.04 1.68 1.96 2q0sA1 LYS 176 HE2 -0.08 -0.10 0.03 -0.04 2.99 2.80 2q0sA1 LYS 176 HE3 -0.04 -0.11 0.04 -0.04 2.99 2.83 2q0sA1 VAL 177 H 0.05 0.49 0.04 -0.55 8.24 8.26 2q0sA1 VAL 177 HA 0.04 0.21 0.96 -0.75 4.13 4.58 2q0sA1 VAL 177 HB 0.05 0.15 0.16 -0.04 2.12 2.44 2q0sA1 VAL 177 HG13 0.03 0.03 -0.17 -0.04 0.97 0.83 2q0sA1 VAL 177 HG23 0.06 -0.03 -0.11 -0.04 0.95 0.83 2q0sA1 PRO 178 HA 0.11 0.02 0.47 -0.51 4.44 4.52 2q0sA1 PRO 178 HB2 0.06 -0.07 -0.01 -0.04 2.28 2.22 2q0sA1 PRO 178 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 2q0sA1 PRO 178 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 2q0sA1 PRO 178 HG3 0.04 0.05 0.10 -0.04 2.03 2.19 2q0sA1 PRO 178 HD2 0.05 0.32 0.40 -0.04 3.68 4.41 2q0sA1 PRO 178 HD3 0.04 0.16 0.26 -0.04 3.65 4.07 2q0sA1 PHE 179 H 0.21 0.23 0.25 -0.55 8.34 8.48 2q0sA1 PHE 179 HA 0.09 0.28 0.94 -0.75 4.62 5.17 2q0sA1 PHE 179 HB2 0.06 0.06 -0.04 -0.04 3.15 3.20 2q0sA1 PHE 179 HB3 0.06 -0.02 0.07 -0.04 3.06 3.13 2q0sA1 PHE 179 HD2 0.07 0.05 -0.16 -0.04 7.28 7.20 2q0sA1 PHE 179 HE2 0.06 -0.06 -0.10 -0.04 7.38 7.24 2q0sA1 PHE 179 HZ -0.04 -0.12 -0.01 -0.04 7.32 7.10 2q0sA1 PHE 180 H -0.66 0.69 0.33 -0.55 8.34 8.14 2q0sA1 PHE 180 HA -0.50 0.10 0.64 -0.75 4.62 4.11 2q0sA1 PHE 180 HB2 -0.20 0.11 -0.18 -0.04 3.15 2.84 2q0sA1 PHE 180 HB3 -0.25 -0.03 -0.09 -0.04 3.06 2.65 2q0sA1 PHE 180 HD2 -0.19 -0.00 -0.17 -0.04 7.28 6.89 2q0sA1 PHE 180 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.04 2q0sA1 PHE 180 HZ -0.13 -0.01 -0.12 -0.04 7.32 7.01 2q0sA1 ASP 181 H -1.03 0.23 0.09 -0.55 8.40 7.14 2q0sA1 ASP 181 HA -0.40 0.10 0.87 -0.75 4.63 4.44 2q0sA1 ASP 181 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 2q0sA1 ASP 181 HB3 -0.35 0.04 0.17 -0.04 2.70 2.52 2q0sA1 ALA 182 H -0.22 0.60 0.18 -0.55 8.40 8.42 2q0sA1 ALA 182 HA -0.15 0.06 0.40 -0.75 4.34 3.90 2q0sA1 ALA 182 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 2q0sA1 GLY 183 H -0.16 0.16 -0.34 -0.55 8.43 7.54 2q0sA1 GLY 183 HA2 -0.12 0.29 0.54 -0.51 4.01 4.22 2q0sA1 GLY 183 HA3 -0.11 0.01 0.27 -0.51 4.01 3.67 2q0sA1 SER 184 H -0.30 0.42 -0.52 -0.55 8.46 7.51 2q0sA1 SER 184 HA -0.12 0.09 0.62 -0.75 4.49 4.33 2q0sA1 SER 184 HB2 -0.14 -0.02 0.10 -0.04 3.95 3.85 2q0sA1 SER 184 HB3 -0.24 -0.11 0.09 -0.04 3.93 3.63 2q0sA1 VAL 185 H -0.15 0.31 -0.23 -0.55 8.24 7.62 2q0sA1 VAL 185 HA -0.05 0.24 0.99 -0.75 4.13 4.55 2q0sA1 VAL 185 HB -0.03 -0.04 0.01 -0.04 2.12 2.03 2q0sA1 VAL 185 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 2q0sA1 VAL 185 HG23 0.01 -0.00 -0.04 -0.04 0.95 0.87 2q0sA1 ILE 186 H -0.14 0.40 0.18 -0.55 8.25 8.14 2q0sA1 ILE 186 HA -0.11 0.15 0.80 -0.75 4.18 4.26 2q0sA1 ILE 186 HB -0.25 0.04 0.10 -0.04 1.89 1.74 2q0sA1 ILE 186 HG12 -0.27 0.06 -0.02 -0.04 1.49 1.22 2q0sA1 ILE 186 HG13 -0.26 -0.02 -0.24 -0.04 1.21 0.65 2q0sA1 ILE 186 HG23 -0.19 0.02 -0.13 -0.04 0.93 0.58 2q0sA1 ILE 186 HD13 -0.84 -0.00 -0.10 -0.04 0.88 -0.11 2q0sA1 SER 187 H -0.09 0.10 0.10 -0.55 8.46 8.03 2q0sA1 SER 187 HA -0.07 0.22 0.71 -0.75 4.49 4.60 2q0sA1 SER 187 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.90 2q0sA1 SER 187 HB3 -0.05 0.07 0.04 -0.04 3.93 3.95 2q0sA1 THR 188 H -0.03 0.33 -0.01 -0.55 8.28 8.03 2q0sA1 THR 188 HA 0.10 -0.03 0.45 -0.75 4.39 4.16 2q0sA1 THR 188 HB -0.03 0.06 0.06 -0.04 4.32 4.38 2q0sA1 THR 188 HG23 0.01 -0.00 -0.48 -0.04 1.22 0.71 2q0sA1 ASP 189 H 0.07 0.05 0.23 -0.55 8.40 8.21 2q0sA1 ASP 189 HA 0.03 0.27 0.60 -0.75 4.63 4.77 2q0sA1 ASP 189 HB2 0.03 -0.16 0.09 -0.04 2.71 2.62 2q0sA1 ASP 189 HB3 0.03 -0.00 0.10 -0.04 2.70 2.78 2q0sA1 GLY 190 H 0.15 0.31 0.01 -0.55 8.43 8.35 2q0sA1 GLY 190 HA2 0.17 -0.00 0.36 -0.51 4.01 4.03 2q0sA1 GLY 190 HA3 0.19 0.03 0.15 -0.51 4.01 3.88 2q0sA1 VAL 191 H 0.15 0.14 0.08 -0.55 8.24 8.06 2q0sA1 VAL 191 HA 0.09 0.18 0.23 -0.75 4.13 3.88 2q0sA1 VAL 191 HB 0.11 0.02 0.09 -0.04 2.12 2.30 2q0sA1 VAL 191 HG13 0.15 -0.01 -0.29 -0.04 0.97 0.78 2q0sA1 VAL 191 HG23 0.09 0.02 0.01 -0.04 0.95 1.03 2q0sA1 ASP 192 H 0.16 -0.10 -0.42 -0.55 8.40 7.50 2q0sA1 ASP 192 HA 0.18 0.22 0.70 -0.75 4.63 4.97 2q0sA1 ASP 192 HB2 0.26 0.04 0.15 -0.04 2.71 3.11 2q0sA1 ASP 192 HB3 0.34 0.12 0.05 -0.04 2.70 3.17 2q0sA1 GLY 193 H 0.03 0.52 -0.39 -0.55 8.43 8.04 2q0sA1 GLY 193 HA2 -0.05 0.11 0.15 -0.51 4.01 3.72 2q0sA1 GLY 193 HA3 -0.08 0.27 0.24 -0.51 4.01 3.93 2q0sA1 ILE 194 H -0.18 -0.22 -0.34 -0.55 8.25 6.96 2q0sA1 ILE 194 HA -0.47 0.24 0.87 -0.75 4.18 4.07 2q0sA1 ILE 194 HB -0.93 -0.09 -0.04 -0.04 1.89 0.79 2q0sA1 ILE 194 HG12 -1.15 0.02 -0.12 -0.04 1.49 0.20 2q0sA1 ILE 194 HG13 -0.60 0.06 -0.59 -0.04 1.21 0.05 2q0sA1 ILE 194 HG23 -1.11 -0.01 -0.14 -0.04 0.93 -0.38 2q0sA1 ILE 194 HD13 -1.18 -0.01 -0.07 -0.04 0.88 -0.41 2q0sA1 HIS 195 H -0.07 -0.13 0.04 -0.55 8.41 7.70 2q0sA1 HIS 195 HA -0.17 0.27 0.67 -0.75 4.63 4.65 2q0sA1 HIS 195 HB2 0.20 -0.10 0.04 -0.04 3.26 3.36 2q0sA1 HIS 195 HB3 0.21 0.17 0.16 -0.04 3.20 3.69 2q0sA1 HIS 195 HD2 -0.24 0.04 -0.02 -0.04 6.97 6.70 2q0sA1 HIS 195 HE1 -0.91 0.06 -0.06 -0.04 7.75 6.81 2q0sA1 PHE 196 H 0.35 0.24 0.20 -0.55 8.34 8.58 2q0sA1 PHE 196 HA 0.12 0.03 0.76 -0.75 4.62 4.77 2q0sA1 PHE 196 HB2 0.24 0.03 0.11 -0.04 3.15 3.49 2q0sA1 PHE 196 HB3 0.09 0.01 -0.01 -0.04 3.06 3.11 2q0sA1 PHE 196 HD2 0.18 -0.03 -0.18 -0.04 7.28 7.21 2q0sA1 PHE 196 HE2 -0.01 0.07 -0.10 -0.04 7.38 7.30 2q0sA1 PHE 196 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 2q0sA1 THR 197 H 0.19 0.06 0.17 -0.55 8.28 8.15 2q0sA1 THR 197 HA 0.30 0.22 0.71 -0.75 4.39 4.86 2q0sA1 THR 197 HB 0.10 -0.00 0.17 -0.04 4.32 4.55 2q0sA1 THR 197 HG23 0.12 0.02 -0.15 -0.04 1.22 1.16 2q0sA1 GLU 198 H 0.09 0.20 0.16 -0.55 8.60 8.51 2q0sA1 GLU 198 HA -0.35 0.15 0.46 -0.75 4.29 3.80 2q0sA1 GLU 198 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 2q0sA1 GLU 198 HB3 -0.04 0.09 0.02 -0.04 1.99 2.02 2q0sA1 GLU 198 HG2 -0.01 0.01 0.05 -0.04 2.34 2.36 2q0sA1 GLU 198 HG3 0.18 -0.02 0.10 -0.04 2.34 2.57 2q0sA1 ALA 199 H -0.01 0.08 -0.08 -0.55 8.40 7.85 2q0sA1 ALA 199 HA -0.04 0.14 0.47 -0.75 4.34 4.16 2q0sA1 ALA 199 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2q0sA1 ASN 200 H -0.04 -0.04 -0.26 -0.55 8.53 7.64 2q0sA1 ASN 200 HA -0.18 0.13 0.51 -0.75 4.76 4.47 2q0sA1 ASN 200 HB2 -0.02 0.02 0.16 -0.04 2.88 2.99 2q0sA1 ASN 200 HB3 -0.56 0.09 0.01 -0.04 2.79 2.29 2q0sA1 ASN 200 HD21 -0.06 0.08 0.10 -0.04 7.03 7.11 2q0sA1 ASN 200 HD22 -0.12 0.01 0.07 -0.04 7.74 7.66 2q0sA1 ASN 201 H -0.06 0.49 -0.25 -0.55 8.53 8.16 2q0sA1 ASN 201 HA 0.16 -0.02 0.45 -0.75 4.76 4.58 2q0sA1 ASN 201 HB2 -0.18 0.15 0.18 -0.04 2.88 2.98 2q0sA1 ASN 201 HB3 0.01 0.16 0.04 -0.04 2.79 2.95 2q0sA1 ASN 201 HD21 -0.06 -0.03 -0.11 -0.04 7.03 6.79 2q0sA1 ASN 201 HD22 -0.45 0.26 -0.24 -0.04 7.74 7.26 2q0sA1 ARG 202 H -0.05 0.47 -0.06 -0.55 8.46 8.26 2q0sA1 ARG 202 HA -0.00 0.05 0.37 -0.75 4.34 4.00 2q0sA1 ARG 202 HB2 -0.03 0.03 0.13 -0.04 1.90 1.98 2q0sA1 ARG 202 HB3 -0.04 0.02 0.18 -0.04 1.80 1.92 2q0sA1 ARG 202 HG2 -0.03 -0.00 -0.22 -0.04 1.67 1.38 2q0sA1 ARG 202 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 2q0sA1 ARG 202 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 2q0sA1 ARG 202 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2q0sA1 ASP 203 H -0.07 0.61 -0.11 -0.55 8.40 8.28 2q0sA1 ASP 203 HA -0.06 0.02 0.33 -0.75 4.63 4.17 2q0sA1 ASP 203 HB2 -0.11 0.03 0.13 -0.04 2.71 2.71 2q0sA1 ASP 203 HB3 -0.08 0.05 0.03 -0.04 2.70 2.66 2q0sA1 LEU 204 H -0.15 0.55 -0.16 -0.55 8.37 8.06 2q0sA1 LEU 204 HA -0.16 0.04 0.49 -0.75 4.35 3.96 2q0sA1 LEU 204 HB2 -0.38 0.02 0.06 -0.04 1.64 1.31 2q0sA1 LEU 204 HB3 -0.32 0.02 0.09 -0.04 1.64 1.40 2q0sA1 LEU 204 HG -0.76 -0.01 -0.22 -0.04 1.64 0.61 2q0sA1 LEU 204 HD13 -0.20 -0.00 -0.00 -0.04 0.93 0.69 2q0sA1 LEU 204 HD23 -0.80 -0.01 -0.09 -0.04 0.89 -0.05 2q0sA1 GLY 205 H 0.02 0.58 -0.11 -0.55 8.43 8.38 2q0sA1 GLY 205 HA2 0.16 0.01 0.43 -0.51 4.01 4.09 2q0sA1 GLY 205 HA3 0.13 0.05 0.28 -0.51 4.01 3.96 2q0sA1 VAL 206 H -0.03 0.62 -0.16 -0.55 8.24 8.12 2q0sA1 VAL 206 HA -0.05 0.05 0.44 -0.75 4.13 3.82 2q0sA1 VAL 206 HB -0.05 0.09 0.14 -0.04 2.12 2.26 2q0sA1 VAL 206 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 2q0sA1 VAL 206 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 2q0sA1 ALA 207 H -0.09 0.52 -0.16 -0.55 8.40 8.12 2q0sA1 ALA 207 HA -0.13 0.03 0.42 -0.75 4.34 3.90 2q0sA1 ALA 207 HB3 -0.08 0.02 0.08 -0.04 1.41 1.38 2q0sA1 LEU 208 H -0.22 0.66 -0.16 -0.55 8.37 8.11 2q0sA1 LEU 208 HA -0.45 -0.00 0.47 -0.75 4.35 3.61 2q0sA1 LEU 208 HB2 -0.14 0.10 0.07 -0.04 1.64 1.63 2q0sA1 LEU 208 HB3 -0.13 -0.04 -0.05 -0.04 1.64 1.39 2q0sA1 LEU 208 HG -0.38 0.06 -0.04 -0.04 1.64 1.24 2q0sA1 LEU 208 HD13 -0.72 -0.03 -0.15 -0.04 0.93 -0.01 2q0sA1 LEU 208 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.34 2q0sA1 ALA 209 H -0.12 0.48 -0.32 -0.55 8.40 7.90 2q0sA1 ALA 209 HA -0.15 0.01 0.36 -0.75 4.34 3.80 2q0sA1 ALA 209 HB3 -0.11 0.05 0.05 -0.04 1.41 1.37 2q0sA1 GLU 210 H -0.14 0.42 -0.25 -0.55 8.60 8.08 2q0sA1 GLU 210 HA -0.10 0.02 0.39 -0.75 4.29 3.86 2q0sA1 GLU 210 HB2 -0.14 0.14 0.13 -0.04 2.09 2.18 2q0sA1 GLU 210 HB3 -0.08 -0.06 0.01 -0.04 1.99 1.82 2q0sA1 GLU 210 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.20 2q0sA1 GLU 210 HG3 -0.09 0.20 0.07 -0.04 2.34 2.48 2q0sA1 GLN 211 H -0.27 0.39 -0.23 -0.55 8.47 7.82 2q0sA1 GLN 211 HA -0.14 0.01 0.35 -0.75 4.36 3.83 2q0sA1 GLN 211 HB2 -0.33 0.09 0.10 -0.04 2.15 1.96 2q0sA1 GLN 211 HB3 -0.21 -0.03 -0.09 -0.04 2.02 1.64 2q0sA1 GLN 211 HG2 -0.67 0.19 0.01 -0.04 2.40 1.89 2q0sA1 GLN 211 HG3 -1.13 -0.09 -0.09 -0.04 2.39 1.03 2q0sA1 GLN 211 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 2q0sA1 GLN 211 HE22 -0.19 0.02 -0.06 -0.04 7.69 7.41 2q0sA1 VAL 212 H -0.15 0.66 -0.13 -0.55 8.24 8.08 2q0sA1 VAL 212 HA -0.04 -0.01 0.28 -0.75 4.13 3.60 2q0sA1 VAL 212 HB -0.18 0.09 0.10 -0.04 2.12 2.08 2q0sA1 VAL 212 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 2q0sA1 VAL 212 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.80 2q0sA1 ARG 213 H -0.13 0.61 -0.16 -0.55 8.46 8.23 2q0sA1 ARG 213 HA 0.01 -0.00 0.34 -0.75 4.34 3.94 2q0sA1 ARG 213 HB2 -0.06 0.10 0.12 -0.04 1.90 2.02 2q0sA1 ARG 213 HB3 -0.01 -0.06 -0.04 -0.04 1.80 1.64 2q0sA1 ARG 213 HG2 -0.09 -0.03 0.03 -0.04 1.67 1.54 2q0sA1 ARG 213 HG3 -0.16 0.17 0.03 -0.04 1.67 1.67 2q0sA1 ARG 213 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 2q0sA1 ARG 213 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2q0sA1 SER 214 H -0.04 0.49 -0.26 -0.55 8.46 8.10 2q0sA1 SER 214 HA -0.00 -0.00 0.46 -0.75 4.49 4.19 2q0sA1 SER 214 HB2 -0.01 -0.10 0.08 -0.04 3.95 3.88 2q0sA1 SER 214 HB3 -0.03 0.03 0.11 -0.04 3.93 4.00 2q0sA1 LEU 215 H -0.00 0.42 -0.36 -0.55 8.37 7.87 2q0sA1 LEU 215 HA 0.02 0.08 0.67 -0.75 4.35 4.36 2q0sA1 LEU 215 HB2 0.01 0.08 -0.01 -0.04 1.64 1.69 2q0sA1 LEU 215 HB3 0.02 -0.06 0.01 -0.04 1.64 1.58 2q0sA1 LEU 215 HG -0.01 0.19 -0.05 -0.04 1.64 1.73 2q0sA1 LEU 215 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.64 2q0sA1 LEU 215 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2q0sA1 LEU 216 H 0.05 0.33 -0.27 -0.55 8.37 7.93 2q0sA1 LEU 216 HA 0.04 0.20 0.72 -0.75 4.35 4.55 2q0sA1 LEU 216 HB2 0.16 0.06 0.02 -0.04 1.64 1.83 2q0sA1 LEU 216 HB3 0.09 -0.05 0.03 -0.04 1.64 1.66 2q0sA1 LEU 216 HG 0.07 -0.00 -0.32 -0.04 1.64 1.35 2q0sA1 LEU 216 HD13 0.19 -0.03 -0.15 -0.04 0.93 0.89 2q0sA1 LEU 216 HD23 0.05 0.04 -0.10 -0.04 0.89 0.85