============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 2 1.040 70.634 -22.814 132.684 -99.200 -91.000 TRP6 2 1.020 70.742 -24.943 133.708 -99.200 -91.000 TYR 3 0.840 64.908 -22.974 127.257 -99.200 -91.000 TRP 5 1.040 68.273 -27.644 125.846 -99.200 -91.000 TRP6 5 1.020 65.915 -27.457 125.846 -99.200 -91.000 PHE 10 1.000 76.609 -23.974 134.648 -99.200 -91.000 TYR 17 0.840 85.067 -20.508 131.526 -99.200 -91.000 HIS 23 0.900 90.879 -22.880 124.737 -99.200 -91.000 HIS 24 0.900 92.452 -16.926 125.154 -99.200 -91.000 TYR 40 0.840 71.832 -13.460 133.051 -99.200 -91.000 TYR 45 0.840 82.359 -21.015 138.122 -99.200 -91.000 HIS 54 0.900 79.980 -27.869 140.133 -99.200 -91.000 HIS 59 0.900 73.945 -13.534 150.615 -99.200 -91.000 HIS 70 0.900 80.040 -6.825 137.325 -99.200 -91.000 TYR 73 0.840 76.947 -9.100 131.203 -99.200 -91.000 TYR 74 0.840 83.228 -4.252 129.666 -99.200 -91.000 HIS 100 0.900 95.581 -2.395 136.176 -99.200 -91.000 TRP 110 1.040 76.343 -13.006 125.066 -99.200 -91.000 TRP6 110 1.020 74.181 -12.491 125.874 -99.200 -91.000 TRP 137 1.040 87.613 -15.390 132.034 -99.200 -91.000 TRP6 137 1.020 88.530 -17.475 131.407 -99.200 -91.000 PHE 138 1.000 86.918 -10.457 124.769 -99.200 -91.000 PHE 139 1.000 81.747 -16.713 128.016 -99.200 -91.000 HIS 159 0.900 80.380 -26.512 124.298 -99.200 -91.000 TYR 160 0.840 76.128 -28.652 116.828 -99.200 -91.000 TYR 168 0.840 65.350 -38.395 124.983 -99.200 -91.000 TRP 172 1.040 60.359 -28.536 126.164 -99.200 -91.000 TRP6 172 1.020 60.200 -27.147 128.072 -99.200 -91.000 PHE 201 1.000 52.480 -25.717 118.738 -99.200 -91.000 TRP 206 1.040 49.996 -25.816 114.430 -99.200 -91.000 TRP6 206 1.020 52.147 -26.646 113.911 -99.200 -91.000 TYR 218 0.840 38.696 -26.036 96.814 -99.200 -91.000 TRP 225 1.040 48.817 -24.133 92.670 -99.200 -91.000 TRP6 225 1.020 50.948 -24.708 93.510 -99.200 -91.000 TYR 226 0.840 44.480 -14.357 92.341 -99.200 -91.000 HIS 234 0.900 49.552 -11.747 108.231 -99.200 -91.000 HIS 242 0.900 61.120 -22.120 106.136 -99.200 -91.000 TRP 243 1.040 55.148 -22.034 108.420 -99.200 -91.000 TRP6 243 1.020 53.427 -20.541 109.046 -99.200 -91.000 HIS 254 0.900 57.736 -36.795 91.987 -99.200 -91.000 HIS 255 0.900 64.555 -37.077 93.613 -99.200 -91.000 HIS 275 0.900 46.421 -33.751 91.576 -99.200 -91.000 HIS 290 0.900 65.205 -18.108 93.403 -99.200 -91.000 HIS 315 0.900 52.963 -19.726 81.389 -99.200 -91.000 TYR 316 0.840 57.149 -21.368 86.632 -99.200 -91.000 HIS 327 0.900 68.554 -16.827 86.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxhJ1 ARG 2 HA -0.16 -0.06 0.18 -0.75 4.34 3.55 1xxhJ1 ARG 2 HB2 -0.30 -0.05 0.04 -0.04 1.90 1.55 1xxhJ1 ARG 2 HB3 -0.16 0.06 -0.09 -0.04 1.80 1.57 1xxhJ1 ARG 2 HG2 -0.05 0.01 0.00 -0.04 1.67 1.60 1xxhJ1 ARG 2 HG3 -0.03 -0.04 0.00 -0.04 1.67 1.56 1xxhJ1 ARG 2 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.26 1xxhJ1 ARG 2 HD3 0.06 0.03 -0.02 -0.04 3.22 3.24 1xxhJ1 TRP 3 H -0.03 0.08 0.04 -0.55 7.97 7.52 1xxhJ1 TRP 3 HA -0.43 -0.06 0.33 -0.75 4.62 3.70 1xxhJ1 TRP 3 HB2 -0.25 -0.01 0.11 -0.04 3.23 3.05 1xxhJ1 TRP 3 HB3 -0.27 -0.01 0.02 -0.04 3.23 2.92 1xxhJ1 TRP 3 HD1 -0.21 0.03 -0.13 -0.04 7.22 6.87 1xxhJ1 TRP 3 HE1 -0.26 0.02 -0.09 -0.04 10.20 9.84 1xxhJ1 TRP 3 HE3 -0.26 -0.05 -0.23 -0.04 7.59 7.01 1xxhJ1 TRP 3 HZ2 -0.46 0.04 -0.20 -0.04 7.44 6.77 1xxhJ1 TRP 3 HZ3 -0.22 -0.06 -0.08 -0.04 7.13 6.73 1xxhJ1 TRP 3 HH2 -0.25 -0.07 -0.06 -0.04 7.19 6.77 1xxhJ1 TYR 4 H -1.03 0.04 0.20 -0.55 8.29 6.95 1xxhJ1 TYR 4 HA -0.79 0.23 0.78 -0.75 4.56 4.02 1xxhJ1 TYR 4 HB2 -1.94 -0.09 0.05 -0.04 3.06 1.04 1xxhJ1 TYR 4 HB3 -2.69 -0.05 0.13 -0.04 2.98 0.33 1xxhJ1 TYR 4 HD2 -0.44 -0.05 0.03 -0.04 7.15 6.65 1xxhJ1 TYR 4 HE2 0.07 -0.07 -0.11 -0.04 6.85 6.71 1xxhJ1 PRO 5 HA -0.47 0.13 0.48 -0.51 4.44 4.07 1xxhJ1 PRO 5 HB2 -0.15 0.03 0.04 -0.04 2.28 2.16 1xxhJ1 PRO 5 HB3 -0.19 0.08 0.11 -0.04 2.02 1.98 1xxhJ1 PRO 5 HG2 -0.35 -0.21 0.19 -0.04 2.03 1.62 1xxhJ1 PRO 5 HG3 -0.28 0.11 0.10 -0.04 2.03 1.92 1xxhJ1 PRO 5 HD2 -1.39 0.13 0.24 -0.04 3.68 2.61 1xxhJ1 PRO 5 HD3 -0.53 0.21 0.18 -0.04 3.65 3.47 1xxhJ1 TRP 6 H -0.34 0.19 0.04 -0.55 7.97 7.31 1xxhJ1 TRP 6 HA -0.15 0.04 0.34 -0.75 4.62 4.09 1xxhJ1 TRP 6 HB2 -0.14 0.07 0.12 -0.04 3.23 3.23 1xxhJ1 TRP 6 HB3 -0.17 -0.02 0.13 -0.04 3.23 3.14 1xxhJ1 TRP 6 HD1 -0.17 0.02 -0.36 -0.04 7.22 6.67 1xxhJ1 TRP 6 HE1 -0.13 0.06 -0.05 -0.04 10.20 10.03 1xxhJ1 TRP 6 HE3 -0.38 -0.04 0.07 -0.04 7.59 7.19 1xxhJ1 TRP 6 HZ2 -0.79 0.09 0.17 -0.04 7.44 6.88 1xxhJ1 TRP 6 HZ3 -1.37 0.01 0.03 -0.04 7.13 5.77 1xxhJ1 TRP 6 HH2 -1.18 0.02 0.02 -0.04 7.19 6.01 1xxhJ1 LEU 7 H -0.99 0.12 -1.38 -0.55 8.37 5.58 1xxhJ1 LEU 7 HA -0.18 0.07 0.48 -0.75 4.35 3.96 1xxhJ1 LEU 7 HB2 -1.87 0.47 0.04 -0.04 1.64 0.23 1xxhJ1 LEU 7 HB3 -0.88 -0.04 0.02 -0.04 1.64 0.70 1xxhJ1 LEU 7 HG -0.81 -0.06 -0.11 -0.04 1.64 0.62 1xxhJ1 LEU 7 HD13 -0.78 -0.17 0.05 -0.04 0.93 -0.01 1xxhJ1 LEU 7 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.68 1xxhJ1 ARG 8 H -0.35 0.69 0.00 -0.55 8.46 8.25 1xxhJ1 ARG 8 HA 0.35 0.10 0.63 -0.75 4.34 4.66 1xxhJ1 ARG 8 HB2 0.24 -0.04 0.00 -0.04 1.90 2.06 1xxhJ1 ARG 8 HB3 0.35 0.03 0.08 -0.04 1.80 2.22 1xxhJ1 ARG 8 HG2 -0.07 0.25 0.11 -0.04 1.67 1.91 1xxhJ1 ARG 8 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1xxhJ1 ARG 8 HD2 0.09 -0.03 -0.04 -0.04 3.22 3.20 1xxhJ1 ARG 8 HD3 0.06 0.00 0.01 -0.04 3.22 3.25 1xxhJ1 PRO 9 HA 0.08 0.05 0.37 -0.51 4.44 4.42 1xxhJ1 PRO 9 HB2 0.07 0.08 0.00 -0.04 2.28 2.39 1xxhJ1 PRO 9 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1xxhJ1 PRO 9 HG2 0.06 0.05 0.05 -0.04 2.03 2.14 1xxhJ1 PRO 9 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1xxhJ1 PRO 9 HD2 0.02 0.48 -0.16 -0.04 3.68 3.98 1xxhJ1 PRO 9 HD3 -0.02 0.08 0.07 -0.04 3.65 3.75 1xxhJ1 ASP 10 H 0.11 0.19 -0.52 -0.55 8.40 7.63 1xxhJ1 ASP 10 HA 0.15 0.08 0.54 -0.75 4.63 4.65 1xxhJ1 ASP 10 HB2 0.14 0.08 0.03 -0.04 2.71 2.92 1xxhJ1 ASP 10 HB3 0.26 -0.00 -0.06 -0.04 2.70 2.86 1xxhJ1 PHE 11 H 0.27 0.44 -0.01 -0.55 8.34 8.48 1xxhJ1 PHE 11 HA -0.03 0.02 0.32 -0.75 4.62 4.18 1xxhJ1 PHE 11 HB2 0.22 0.01 0.12 -0.04 3.15 3.46 1xxhJ1 PHE 11 HB3 0.27 0.06 0.20 -0.04 3.06 3.55 1xxhJ1 PHE 11 HD2 0.04 0.00 -0.21 -0.04 7.28 7.07 1xxhJ1 PHE 11 HE2 -0.11 0.12 -0.07 -0.04 7.38 7.28 1xxhJ1 PHE 11 HZ -0.18 0.14 0.05 -0.04 7.32 7.29 1xxhJ1 GLU 12 H 0.17 0.39 -0.60 -0.55 8.60 8.01 1xxhJ1 GLU 12 HA -0.03 0.07 0.42 -0.75 4.29 3.99 1xxhJ1 GLU 12 HB2 0.12 0.06 0.03 -0.04 2.09 2.26 1xxhJ1 GLU 12 HB3 0.06 0.09 0.09 -0.04 1.99 2.19 1xxhJ1 GLU 12 HG2 0.02 -0.03 -0.28 -0.04 2.34 2.01 1xxhJ1 GLU 12 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1xxhJ1 LYS 13 H -0.01 0.35 0.02 -0.55 8.42 8.23 1xxhJ1 LYS 13 HA -0.05 0.03 0.42 -0.75 4.32 3.97 1xxhJ1 LYS 13 HB2 0.02 0.03 0.16 -0.04 1.87 2.05 1xxhJ1 LYS 13 HB3 0.01 0.09 0.10 -0.04 1.79 1.96 1xxhJ1 LYS 13 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1xxhJ1 LYS 13 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1xxhJ1 LYS 13 HD2 0.08 0.03 -0.08 -0.04 1.69 1.67 1xxhJ1 LYS 13 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1xxhJ1 LYS 13 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 1xxhJ1 LYS 13 HE3 0.10 0.04 0.03 -0.04 2.99 3.11 1xxhJ1 LEU 14 H -0.20 0.49 -0.33 -0.55 8.37 7.78 1xxhJ1 LEU 14 HA -0.37 0.03 0.40 -0.75 4.35 3.66 1xxhJ1 LEU 14 HB2 -0.34 0.10 -0.01 -0.04 1.64 1.35 1xxhJ1 LEU 14 HB3 -0.42 -0.00 0.03 -0.04 1.64 1.21 1xxhJ1 LEU 14 HG -0.31 0.07 -0.04 -0.04 1.64 1.31 1xxhJ1 LEU 14 HD13 -0.33 -0.02 -0.14 -0.04 0.93 0.40 1xxhJ1 LEU 14 HD23 -0.27 -0.01 -0.05 -0.04 0.89 0.52 1xxhJ1 VAL 15 H -0.43 0.44 -0.48 -0.55 8.24 7.22 1xxhJ1 VAL 15 HA -0.61 0.11 0.80 -0.75 4.13 3.68 1xxhJ1 VAL 15 HB -0.57 0.12 0.19 -0.04 2.12 1.81 1xxhJ1 VAL 15 HG13 -0.98 -0.01 0.03 -0.04 0.97 -0.03 1xxhJ1 VAL 15 HG23 -1.29 0.03 0.03 -0.04 0.95 -0.32 1xxhJ1 ALA 16 H -0.23 0.28 -0.17 -0.55 8.40 7.73 1xxhJ1 ALA 16 HA -0.10 0.09 0.49 -0.75 4.34 4.07 1xxhJ1 ALA 16 HB3 -0.05 0.03 0.12 -0.04 1.41 1.48 1xxhJ1 SER 17 H -0.23 0.13 -0.59 -0.55 8.46 7.23 1xxhJ1 SER 17 HA 0.01 0.15 0.89 -0.75 4.49 4.79 1xxhJ1 SER 17 HB2 0.05 -0.08 -0.29 -0.04 3.95 3.59 1xxhJ1 SER 17 HB3 -0.04 0.09 -0.12 -0.04 3.93 3.82 1xxhJ1 TYR 18 H -0.18 0.27 -0.13 -0.55 8.29 7.69 1xxhJ1 TYR 18 HA -0.11 0.08 0.50 -0.75 4.56 4.28 1xxhJ1 TYR 18 HB2 -0.04 0.07 0.10 -0.04 3.06 3.15 1xxhJ1 TYR 18 HB3 -0.23 0.04 0.14 -0.04 2.98 2.89 1xxhJ1 TYR 18 HD2 -0.18 -0.07 -0.07 -0.04 7.15 6.79 1xxhJ1 TYR 18 HE2 0.17 -0.07 -0.03 -0.04 6.85 6.88 1xxhJ1 GLN 19 H 0.06 -0.16 -0.90 -0.55 8.47 6.92 1xxhJ1 GLN 19 HA 0.10 0.20 0.73 -0.75 4.36 4.64 1xxhJ1 GLN 19 HB2 0.17 0.08 -0.05 -0.04 2.15 2.32 1xxhJ1 GLN 19 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 1xxhJ1 GLN 19 HG2 0.01 -0.05 -0.02 -0.04 2.40 2.30 1xxhJ1 GLN 19 HG3 0.04 -0.01 0.09 -0.04 2.39 2.47 1xxhJ1 GLN 19 HE21 -0.13 -0.05 -0.03 -0.04 6.97 6.71 1xxhJ1 GLN 19 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.56 1xxhJ1 ALA 20 H 0.07 -0.08 -0.36 -0.55 8.40 7.47 1xxhJ1 ALA 20 HA 0.04 0.21 0.89 -0.75 4.34 4.73 1xxhJ1 ALA 20 HB3 0.03 -0.00 0.17 -0.04 1.41 1.56 1xxhJ1 GLY 21 H 0.13 0.30 0.03 -0.55 8.43 8.34 1xxhJ1 GLY 21 HA2 0.17 0.05 0.35 -0.51 4.01 4.07 1xxhJ1 GLY 21 HA3 0.09 0.15 0.64 -0.51 4.01 4.38 1xxhJ1 ARG 22 H 0.08 0.10 -0.37 -0.55 8.46 7.72 1xxhJ1 ARG 22 HA 0.04 0.07 0.33 -0.75 4.34 4.02 1xxhJ1 ARG 22 HB2 0.07 -0.04 -0.05 -0.04 1.90 1.83 1xxhJ1 ARG 22 HB3 0.06 -0.01 0.09 -0.04 1.80 1.90 1xxhJ1 ARG 22 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 1xxhJ1 ARG 22 HG3 0.04 -0.01 0.02 -0.04 1.67 1.69 1xxhJ1 ARG 22 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 1xxhJ1 ARG 22 HD3 0.04 0.02 -0.05 -0.04 3.22 3.19 1xxhJ1 GLY 23 H 0.26 0.07 -0.90 -0.55 8.43 7.31 1xxhJ1 GLY 23 HA2 0.39 -0.07 0.22 -0.51 4.01 4.04 1xxhJ1 GLY 23 HA3 0.70 0.03 0.04 -0.51 4.01 4.26 1xxhJ1 HIS 24 H 0.54 0.08 0.17 -0.55 8.41 8.65 1xxhJ1 HIS 24 HA 0.32 0.13 0.79 -0.75 4.63 5.12 1xxhJ1 HIS 24 HB2 0.20 -0.03 0.22 -0.04 3.26 3.60 1xxhJ1 HIS 24 HB3 0.06 0.02 0.13 -0.04 3.20 3.37 1xxhJ1 HIS 24 HD2 0.03 0.01 0.07 -0.04 6.97 7.04 1xxhJ1 HIS 24 HE1 0.08 -0.05 0.01 -0.04 7.75 7.74 1xxhJ1 HIS 25 H 0.69 0.19 0.19 -0.55 8.41 8.94 1xxhJ1 HIS 25 HA -0.21 0.13 0.42 -0.75 4.63 4.22 1xxhJ1 HIS 25 HB2 -0.19 -0.02 0.07 -0.04 3.26 3.08 1xxhJ1 HIS 25 HB3 -0.44 0.06 0.14 -0.04 3.20 2.93 1xxhJ1 HIS 25 HD2 -0.14 0.01 -0.01 -0.04 6.97 6.79 1xxhJ1 HIS 25 HE1 0.07 -0.02 0.07 -0.04 7.75 7.82 1xxhJ1 ALA 26 H -0.05 0.10 -0.61 -0.55 8.40 7.29 1xxhJ1 ALA 26 HA 0.04 0.09 0.74 -0.75 4.34 4.46 1xxhJ1 ALA 26 HB3 -0.17 0.03 -0.10 -0.04 1.41 1.13 1xxhJ1 LEU 27 H 0.12 0.20 -0.01 -0.55 8.37 8.14 1xxhJ1 LEU 27 HA 0.14 0.17 0.98 -0.75 4.35 4.89 1xxhJ1 LEU 27 HB2 0.29 0.10 -0.11 -0.04 1.64 1.88 1xxhJ1 LEU 27 HB3 0.49 -0.00 0.18 -0.04 1.64 2.27 1xxhJ1 LEU 27 HG 0.26 -0.05 -0.21 -0.04 1.64 1.59 1xxhJ1 LEU 27 HD13 0.17 0.06 0.10 -0.04 0.93 1.22 1xxhJ1 LEU 27 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.09 1xxhJ1 LEU 28 H 0.13 0.40 0.05 -0.55 8.37 8.40 1xxhJ1 LEU 28 HA 0.19 0.22 0.90 -0.75 4.35 4.90 1xxhJ1 LEU 28 HB2 0.10 -0.04 -0.14 -0.04 1.64 1.51 1xxhJ1 LEU 28 HB3 0.09 0.02 -0.05 -0.04 1.64 1.67 1xxhJ1 LEU 28 HG 0.12 0.00 -0.43 -0.04 1.64 1.29 1xxhJ1 LEU 28 HD13 0.12 0.01 -0.30 -0.04 0.93 0.72 1xxhJ1 LEU 28 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 1xxhJ1 ILE 29 H 0.22 0.79 0.36 -0.55 8.25 9.07 1xxhJ1 ILE 29 HA 0.22 0.29 1.06 -0.75 4.18 4.99 1xxhJ1 ILE 29 HB 0.21 0.00 0.19 -0.04 1.89 2.25 1xxhJ1 ILE 29 HG12 0.14 -0.02 -0.08 -0.04 1.49 1.49 1xxhJ1 ILE 29 HG13 0.21 0.01 -0.10 -0.04 1.21 1.29 1xxhJ1 ILE 29 HG23 0.18 -0.02 -0.21 -0.04 0.93 0.84 1xxhJ1 ILE 29 HD13 0.27 -0.06 -0.26 -0.04 0.88 0.79 1xxhJ1 GLN 30 H 0.19 0.54 0.32 -0.55 8.47 8.98 1xxhJ1 GLN 30 HA 0.14 0.39 0.97 -0.75 4.36 5.10 1xxhJ1 GLN 30 HB2 0.14 -0.05 -0.04 -0.04 2.15 2.16 1xxhJ1 GLN 30 HB3 0.29 -0.07 0.10 -0.04 2.02 2.30 1xxhJ1 GLN 30 HG2 0.15 0.07 -0.06 -0.04 2.40 2.51 1xxhJ1 GLN 30 HG3 0.10 -0.11 -0.19 -0.04 2.39 2.15 1xxhJ1 GLN 30 HE21 0.12 -0.06 -0.03 -0.04 6.97 6.96 1xxhJ1 GLN 30 HE22 0.18 0.12 -0.06 -0.04 7.69 7.89 1xxhJ1 ALA 31 H 0.11 0.29 0.09 -0.55 8.40 8.34 1xxhJ1 ALA 31 HA 0.01 0.06 0.52 -0.75 4.34 4.18 1xxhJ1 ALA 31 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1xxhJ1 LEU 32 H -0.01 0.14 0.11 -0.55 8.37 8.07 1xxhJ1 LEU 32 HA 0.04 0.02 0.38 -0.75 4.35 4.03 1xxhJ1 LEU 32 HB2 -0.02 0.02 0.06 -0.04 1.64 1.65 1xxhJ1 LEU 32 HB3 0.01 0.09 0.23 -0.04 1.64 1.93 1xxhJ1 LEU 32 HG -0.02 -0.06 0.12 -0.04 1.64 1.64 1xxhJ1 LEU 32 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1xxhJ1 LEU 32 HD23 0.05 -0.01 0.08 -0.04 0.89 0.96 1xxhJ1 PRO 33 HA 0.08 0.10 0.61 -0.51 4.44 4.72 1xxhJ1 PRO 33 HB2 0.07 -0.02 0.12 -0.04 2.28 2.40 1xxhJ1 PRO 33 HB3 0.05 0.03 0.15 -0.04 2.02 2.22 1xxhJ1 PRO 33 HG2 0.05 0.01 0.05 -0.04 2.03 2.09 1xxhJ1 PRO 33 HG3 0.04 0.06 0.10 -0.04 2.03 2.18 1xxhJ1 PRO 33 HD2 0.03 0.17 0.28 -0.04 3.68 4.12 1xxhJ1 PRO 33 HD3 0.04 0.10 0.21 -0.04 3.65 3.95 1xxhJ1 GLY 34 H 0.12 0.13 0.11 -0.55 8.43 8.24 1xxhJ1 GLY 34 HA2 0.18 0.10 0.20 -0.51 4.01 3.98 1xxhJ1 GLY 34 HA3 0.11 -0.19 0.22 -0.51 4.01 3.65 1xxhJ1 GLY 36 HA2 0.34 0.03 0.16 -0.51 4.01 4.03 1xxhJ1 GLY 36 HA3 0.38 0.02 0.21 -0.51 4.01 4.11 1xxhJ1 ASP 37 H 0.19 0.31 0.08 -0.55 8.40 8.43 1xxhJ1 ASP 37 HA 0.14 0.04 0.29 -0.75 4.63 4.35 1xxhJ1 ASP 37 HB2 0.14 0.11 0.04 -0.04 2.71 2.96 1xxhJ1 ASP 37 HB3 0.17 -0.05 0.05 -0.04 2.70 2.82 1xxhJ1 ASP 38 H 0.18 0.05 -0.42 -0.55 8.40 7.67 1xxhJ1 ASP 38 HA 0.39 0.09 0.36 -0.75 4.63 4.71 1xxhJ1 ASP 38 HB2 0.21 -0.01 0.03 -0.04 2.71 2.90 1xxhJ1 ASP 38 HB3 0.13 -0.01 0.02 -0.04 2.70 2.80 1xxhJ1 ALA 39 H 0.02 0.18 -0.15 -0.55 8.40 7.90 1xxhJ1 ALA 39 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1xxhJ1 ALA 39 HB3 -0.04 0.04 -0.08 -0.04 1.41 1.28 1xxhJ1 LEU 40 H 0.04 0.45 -0.32 -0.55 8.37 8.00 1xxhJ1 LEU 40 HA 0.19 0.06 0.40 -0.75 4.35 4.24 1xxhJ1 LEU 40 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.61 1xxhJ1 LEU 40 HB3 0.06 0.09 -0.01 -0.04 1.64 1.74 1xxhJ1 LEU 40 HG 0.02 0.03 -0.24 -0.04 1.64 1.40 1xxhJ1 LEU 40 HD13 0.21 -0.00 0.03 -0.04 0.93 1.13 1xxhJ1 LEU 40 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.82 1xxhJ1 ILE 41 H -0.11 0.37 -0.25 -0.55 8.25 7.71 1xxhJ1 ILE 41 HA -0.48 0.09 0.40 -0.75 4.18 3.44 1xxhJ1 ILE 41 HB -0.97 0.07 0.11 -0.04 1.89 1.06 1xxhJ1 ILE 41 HG12 0.02 0.21 0.08 -0.04 1.49 1.77 1xxhJ1 ILE 41 HG13 0.34 -0.01 -0.03 -0.04 1.21 1.48 1xxhJ1 ILE 41 HG23 -1.54 -0.01 -0.18 -0.04 0.93 -0.84 1xxhJ1 ILE 41 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1xxhJ1 TYR 42 H -0.28 0.33 -0.07 -0.55 8.29 7.72 1xxhJ1 TYR 42 HA -0.31 0.04 0.30 -0.75 4.56 3.83 1xxhJ1 TYR 42 HB2 -0.28 0.05 0.08 -0.04 3.06 2.87 1xxhJ1 TYR 42 HB3 -0.15 0.08 0.05 -0.04 2.98 2.92 1xxhJ1 TYR 42 HD2 -0.12 -0.01 -0.12 -0.04 7.15 6.86 1xxhJ1 TYR 42 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.64 1xxhJ1 ALA 43 H 0.03 0.40 -0.49 -0.55 8.40 7.79 1xxhJ1 ALA 43 HA -0.09 0.01 0.41 -0.75 4.34 3.92 1xxhJ1 ALA 43 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1xxhJ1 LEU 44 H -0.14 0.49 -0.31 -0.55 8.37 7.87 1xxhJ1 LEU 44 HA 0.05 0.15 0.82 -0.75 4.35 4.62 1xxhJ1 LEU 44 HB2 -0.37 0.12 0.11 -0.04 1.64 1.45 1xxhJ1 LEU 44 HB3 0.02 -0.02 0.04 -0.04 1.64 1.65 1xxhJ1 LEU 44 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 1xxhJ1 LEU 44 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.69 1xxhJ1 LEU 44 HD23 -0.40 0.02 -0.06 -0.04 0.89 0.40 1xxhJ1 SER 45 H -0.18 0.37 -0.18 -0.55 8.46 7.93 1xxhJ1 SER 45 HA 0.02 0.13 0.56 -0.75 4.49 4.46 1xxhJ1 SER 45 HB2 0.12 -0.00 -0.03 -0.04 3.95 3.99 1xxhJ1 SER 45 HB3 0.00 0.02 -0.07 -0.04 3.93 3.84 1xxhJ1 ARG 46 H -0.14 0.22 -0.32 -0.55 8.46 7.66 1xxhJ1 ARG 46 HA -0.23 0.16 0.40 -0.75 4.34 3.92 1xxhJ1 ARG 46 HB2 -0.13 0.07 -0.03 -0.04 1.90 1.78 1xxhJ1 ARG 46 HB3 -0.18 -0.08 -0.03 -0.04 1.80 1.47 1xxhJ1 ARG 46 HG2 -0.49 0.30 0.06 -0.04 1.67 1.50 1xxhJ1 ARG 46 HG3 -0.35 -0.05 -0.04 -0.04 1.67 1.19 1xxhJ1 ARG 46 HD2 -0.38 -0.01 -0.05 -0.04 3.22 2.74 1xxhJ1 ARG 46 HD3 -0.36 -0.01 -0.08 -0.04 3.22 2.73 1xxhJ1 TYR 47 H 0.07 0.16 -0.48 -0.55 8.29 7.50 1xxhJ1 TYR 47 HA -0.07 -0.01 0.35 -0.75 4.56 4.08 1xxhJ1 TYR 47 HB2 -0.01 0.04 0.04 -0.04 3.06 3.10 1xxhJ1 TYR 47 HB3 -0.06 0.15 0.05 -0.04 2.98 3.08 1xxhJ1 TYR 47 HD2 -0.04 -0.04 -0.23 -0.04 7.15 6.81 1xxhJ1 TYR 47 HE2 -0.07 0.06 -0.19 -0.04 6.85 6.61 1xxhJ1 LEU 48 H -0.05 0.19 -0.33 -0.55 8.37 7.65 1xxhJ1 LEU 48 HA -0.31 0.17 0.60 -0.75 4.35 4.05 1xxhJ1 LEU 48 HB2 -0.14 0.03 -0.04 -0.04 1.64 1.44 1xxhJ1 LEU 48 HB3 -0.32 0.00 0.03 -0.04 1.64 1.32 1xxhJ1 LEU 48 HG -0.08 0.18 0.06 -0.04 1.64 1.76 1xxhJ1 LEU 48 HD13 -1.19 -0.01 -0.07 -0.04 0.93 -0.38 1xxhJ1 LEU 48 HD23 -0.49 -0.01 -0.04 -0.04 0.89 0.30 1xxhJ1 LEU 49 H -0.12 0.13 -0.63 -0.55 8.37 7.21 1xxhJ1 LEU 49 HA -0.04 0.17 0.67 -0.75 4.35 4.40 1xxhJ1 LEU 49 HB2 -0.14 0.58 0.13 -0.04 1.64 2.17 1xxhJ1 LEU 49 HB3 -0.28 -0.10 0.07 -0.04 1.64 1.29 1xxhJ1 LEU 49 HG 0.02 -0.10 -0.00 -0.04 1.64 1.52 1xxhJ1 LEU 49 HD13 0.06 0.04 -0.21 -0.04 0.93 0.78 1xxhJ1 LEU 49 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 1xxhJ1 CYS 50 H -0.16 0.30 -0.58 -0.55 8.50 7.52 1xxhJ1 CYS 50 HA -0.10 -0.10 0.70 -0.75 4.58 4.33 1xxhJ1 CYS 50 HB2 -0.12 0.22 -0.01 -0.04 2.97 3.01 1xxhJ1 CYS 50 HB3 -0.19 0.27 0.00 -0.04 2.97 3.01 1xxhJ1 GLN 51 H -0.05 -0.10 0.13 -0.55 8.47 7.91 1xxhJ1 GLN 51 HA -0.03 0.28 0.54 -0.75 4.36 4.40 1xxhJ1 GLN 51 HB2 -0.01 -0.13 0.12 -0.04 2.15 2.08 1xxhJ1 GLN 51 HB3 -0.01 0.12 0.11 -0.04 2.02 2.19 1xxhJ1 GLN 51 HG2 -0.01 -0.19 0.11 -0.04 2.40 2.27 1xxhJ1 GLN 51 HG3 0.01 -0.12 0.11 -0.04 2.39 2.34 1xxhJ1 GLN 51 HE21 0.05 0.15 -0.12 -0.04 6.97 7.02 1xxhJ1 GLN 51 HE22 0.01 0.01 -0.14 -0.04 7.69 7.53 1xxhJ1 GLN 52 H -0.04 -0.13 -0.11 -0.55 8.47 7.64 1xxhJ1 GLN 52 HA -0.03 0.32 0.78 -0.75 4.36 4.67 1xxhJ1 GLN 52 HB2 -0.00 -0.16 0.19 -0.04 2.15 2.14 1xxhJ1 GLN 52 HB3 -0.01 0.10 0.10 -0.04 2.02 2.16 1xxhJ1 GLN 52 HG2 -0.01 0.20 -0.14 -0.04 2.40 2.41 1xxhJ1 GLN 52 HG3 -0.01 -0.22 -0.33 -0.04 2.39 1.78 1xxhJ1 GLN 52 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1xxhJ1 GLN 52 HE22 -0.01 0.08 -0.01 -0.04 7.69 7.71 1xxhJ1 PRO 53 HA -0.05 -0.10 0.52 -0.51 4.44 4.30 1xxhJ1 PRO 53 HB2 -0.09 -0.02 -0.07 -0.04 2.28 2.06 1xxhJ1 PRO 53 HB3 -0.21 0.11 0.01 -0.04 2.02 1.88 1xxhJ1 PRO 53 HG2 -0.09 -0.01 0.03 -0.04 2.03 1.92 1xxhJ1 PRO 53 HG3 -0.20 0.17 0.01 -0.04 2.03 1.97 1xxhJ1 PRO 53 HD2 -0.07 0.19 -0.07 -0.04 3.68 3.69 1xxhJ1 PRO 53 HD3 -0.11 0.26 -0.36 -0.04 3.65 3.40 1xxhJ1 GLN 54 H 0.01 0.54 0.22 -0.55 8.47 8.69 1xxhJ1 GLN 54 HA 0.01 0.20 0.71 -0.75 4.36 4.52 1xxhJ1 GLN 54 HB2 0.02 -0.02 -0.02 -0.04 2.15 2.08 1xxhJ1 GLN 54 HB3 0.02 -0.03 0.14 -0.04 2.02 2.10 1xxhJ1 GLN 54 HG2 0.01 0.03 -0.11 -0.04 2.40 2.29 1xxhJ1 GLN 54 HG3 0.00 -0.11 -0.36 -0.04 2.39 1.89 1xxhJ1 GLN 54 HE21 0.03 0.04 0.08 -0.04 6.97 7.07 1xxhJ1 GLN 54 HE22 0.04 -0.04 0.04 -0.04 7.69 7.68 1xxhJ1 GLY 55 H 0.04 0.18 -0.41 -0.55 8.43 7.70 1xxhJ1 GLY 55 HA2 -0.00 0.07 0.28 -0.51 4.01 3.84 1xxhJ1 GLY 55 HA3 0.03 0.16 0.91 -0.51 4.01 4.60 1xxhJ1 HIS 56 H 0.15 0.09 -0.01 -0.55 8.41 8.10 1xxhJ1 HIS 56 HA -0.02 0.25 0.82 -0.75 4.63 4.92 1xxhJ1 HIS 56 HB2 0.02 -0.04 0.04 -0.04 3.26 3.24 1xxhJ1 HIS 56 HB3 0.05 0.02 0.00 -0.04 3.20 3.23 1xxhJ1 HIS 56 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.84 1xxhJ1 HIS 56 HE1 -0.05 -0.00 -0.06 -0.04 7.75 7.59 1xxhJ1 LYS 57 H 0.12 -0.02 -0.03 -0.55 8.42 7.94 1xxhJ1 LYS 57 HA 0.18 0.28 0.72 -0.75 4.32 4.75 1xxhJ1 LYS 57 HB2 0.00 0.00 -0.18 -0.04 1.87 1.65 1xxhJ1 LYS 57 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 1xxhJ1 LYS 57 HG2 -0.14 0.03 -0.00 -0.04 1.46 1.31 1xxhJ1 LYS 57 HG3 -0.06 -0.39 0.12 -0.04 1.46 1.10 1xxhJ1 LYS 57 HD2 0.09 0.11 0.14 -0.04 1.69 1.99 1xxhJ1 LYS 57 HD3 -0.16 0.03 0.01 -0.04 1.68 1.51 1xxhJ1 LYS 57 HE2 -0.23 -0.01 -0.01 -0.04 2.99 2.70 1xxhJ1 LYS 57 HE3 -0.10 -0.08 -0.03 -0.04 2.99 2.73 1xxhJ1 SER 58 H -0.02 0.16 0.06 -0.55 8.46 8.12 1xxhJ1 SER 58 HA -0.03 0.09 0.66 -0.75 4.49 4.45 1xxhJ1 SER 58 HB2 -0.08 0.07 -0.02 -0.04 3.95 3.88 1xxhJ1 SER 58 HB3 -0.07 -0.27 0.11 -0.04 3.93 3.66 1xxhJ1 CYS 59 H -0.04 0.01 0.15 -0.55 8.50 8.07 1xxhJ1 CYS 59 HA -0.01 0.26 0.82 -0.75 4.58 4.88 1xxhJ1 CYS 59 HB2 0.10 0.04 0.12 -0.04 2.97 3.19 1xxhJ1 CYS 59 HB3 0.02 0.27 0.12 -0.04 2.97 3.33 1xxhJ1 GLY 60 H -0.08 -0.03 0.05 -0.55 8.43 7.82 1xxhJ1 GLY 60 HA2 -0.14 0.11 0.24 -0.51 4.01 3.72 1xxhJ1 GLY 60 HA3 -0.22 0.24 0.64 -0.51 4.01 4.16 1xxhJ1 HIS 61 H -0.03 -0.08 -0.30 -0.55 8.41 7.46 1xxhJ1 HIS 61 HA -0.03 0.28 0.80 -0.75 4.63 4.93 1xxhJ1 HIS 61 HB2 -0.02 -0.13 0.11 -0.04 3.26 3.18 1xxhJ1 HIS 61 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 1xxhJ1 HIS 61 HD2 -0.02 0.02 -0.04 -0.04 6.97 6.88 1xxhJ1 HIS 61 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1xxhJ1 CYS 62 H 0.07 -0.01 0.10 -0.55 8.50 8.12 1xxhJ1 CYS 62 HA 0.03 0.11 0.33 -0.75 4.58 4.29 1xxhJ1 CYS 62 HB2 -0.00 0.13 0.19 -0.04 2.97 3.24 1xxhJ1 CYS 62 HB3 0.00 0.02 0.20 -0.04 2.97 3.15 1xxhJ1 ARG 63 H 0.01 0.15 0.18 -0.55 8.46 8.24 1xxhJ1 ARG 63 HA 0.02 0.11 0.42 -0.75 4.34 4.14 1xxhJ1 ARG 63 HB2 0.02 -0.05 0.16 -0.04 1.90 1.99 1xxhJ1 ARG 63 HB3 0.04 0.09 0.02 -0.04 1.80 1.90 1xxhJ1 ARG 63 HG2 0.02 0.04 0.08 -0.04 1.67 1.77 1xxhJ1 ARG 63 HG3 0.01 -0.06 0.11 -0.04 1.67 1.69 1xxhJ1 ARG 63 HD2 0.01 -0.00 0.05 -0.04 3.22 3.24 1xxhJ1 ARG 63 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1xxhJ1 GLY 64 H 0.00 -0.09 -0.23 -0.55 8.43 7.56 1xxhJ1 GLY 64 HA2 0.01 0.09 0.42 -0.51 4.01 4.03 1xxhJ1 GLY 64 HA3 -0.06 0.22 0.35 -0.51 4.01 4.01 1xxhJ1 CYS 65 H -0.07 -0.21 -0.15 -0.55 8.50 7.52 1xxhJ1 CYS 65 HA -0.14 0.10 0.30 -0.75 4.58 4.09 1xxhJ1 CYS 65 HB2 -0.06 -0.14 -0.19 -0.04 2.97 2.53 1xxhJ1 CYS 65 HB3 -0.09 0.20 -0.35 -0.04 2.97 2.69 1xxhJ1 GLN 66 H -0.04 0.54 -0.35 -0.55 8.47 8.07 1xxhJ1 GLN 66 HA -0.05 0.04 0.48 -0.75 4.36 4.08 1xxhJ1 GLN 66 HB2 -0.01 0.25 0.08 -0.04 2.15 2.44 1xxhJ1 GLN 66 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 1xxhJ1 GLN 66 HG2 -0.01 -0.02 -0.14 -0.04 2.40 2.19 1xxhJ1 GLN 66 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 1xxhJ1 GLN 66 HE21 0.02 -0.10 -0.02 -0.04 6.97 6.82 1xxhJ1 GLN 66 HE22 0.02 0.17 0.01 -0.04 7.69 7.85 1xxhJ1 LEU 67 H -0.00 0.50 -0.02 -0.55 8.37 8.30 1xxhJ1 LEU 67 HA 0.02 -0.05 0.24 -0.75 4.35 3.80 1xxhJ1 LEU 67 HB2 0.17 0.12 0.23 -0.04 1.64 2.12 1xxhJ1 LEU 67 HB3 0.18 0.14 0.22 -0.04 1.64 2.14 1xxhJ1 LEU 67 HG 0.05 -0.01 0.14 -0.04 1.64 1.77 1xxhJ1 LEU 67 HD13 0.06 -0.05 0.03 -0.04 0.93 0.94 1xxhJ1 LEU 67 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1xxhJ1 GLN 69 HA -0.04 -0.11 0.32 -0.75 4.36 3.77 1xxhJ1 GLN 69 HB2 -0.05 0.22 0.25 -0.04 2.15 2.54 1xxhJ1 GLN 69 HB3 -0.04 -0.13 -0.01 -0.04 2.02 1.81 1xxhJ1 GLN 69 HG2 -0.09 0.24 0.18 -0.04 2.40 2.69 1xxhJ1 GLN 69 HG3 -0.07 -0.07 0.06 -0.04 2.39 2.27 1xxhJ1 GLN 69 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.86 1xxhJ1 GLN 69 HE22 -0.09 0.03 0.05 -0.04 7.69 7.64 1xxhJ1 ALA 70 H -0.03 0.60 -0.60 -0.55 8.40 7.82 1xxhJ1 ALA 70 HA 0.00 -0.02 0.45 -0.75 4.34 4.01 1xxhJ1 ALA 70 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 1xxhJ1 GLY 71 H -0.04 0.17 -0.46 -0.55 8.43 7.56 1xxhJ1 GLY 71 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.70 1xxhJ1 GLY 71 HA3 0.02 -0.03 0.49 -0.51 4.01 3.98 1xxhJ1 THR 72 H 0.04 0.38 0.12 -0.55 8.28 8.27 1xxhJ1 THR 72 HA 0.08 -0.09 0.37 -0.75 4.39 4.01 1xxhJ1 THR 72 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 1xxhJ1 THR 72 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.13 1xxhJ1 HIS 73 H 0.13 0.18 0.28 -0.55 8.41 8.45 1xxhJ1 HIS 73 HA -0.01 0.15 0.83 -0.75 4.63 4.84 1xxhJ1 HIS 73 HB2 -0.07 0.33 -0.15 -0.04 3.26 3.33 1xxhJ1 HIS 73 HB3 0.01 -0.08 0.11 -0.04 3.20 3.20 1xxhJ1 HIS 73 HD2 -0.04 0.07 0.14 -0.04 6.97 7.09 1xxhJ1 HIS 73 HE1 -0.02 0.09 -0.01 -0.04 7.75 7.77 1xxhJ1 PRO 74 HA -0.10 0.12 0.52 -0.51 4.44 4.48 1xxhJ1 PRO 74 HB2 -0.25 -0.05 0.03 -0.04 2.28 1.97 1xxhJ1 PRO 74 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 1xxhJ1 PRO 74 HG2 -0.13 0.03 0.04 -0.04 2.03 1.93 1xxhJ1 PRO 74 HG3 -0.08 0.04 0.02 -0.04 2.03 1.97 1xxhJ1 PRO 74 HD2 -0.72 0.11 0.20 -0.04 3.68 3.23 1xxhJ1 PRO 74 HD3 -0.14 0.23 0.17 -0.04 3.65 3.87 1xxhJ1 ASP 75 H -0.63 0.10 -0.27 -0.55 8.40 7.06 1xxhJ1 ASP 75 HA -0.25 0.24 0.96 -0.75 4.63 4.83 1xxhJ1 ASP 75 HB2 0.24 0.01 0.07 -0.04 2.71 2.99 1xxhJ1 ASP 75 HB3 0.06 0.15 0.37 -0.04 2.70 3.24 1xxhJ1 TYR 76 H -0.11 0.32 -0.22 -0.55 8.29 7.72 1xxhJ1 TYR 76 HA -0.14 0.25 0.99 -0.75 4.56 4.90 1xxhJ1 TYR 76 HB2 0.04 -0.00 -0.10 -0.04 3.06 2.96 1xxhJ1 TYR 76 HB3 0.04 0.04 0.15 -0.04 2.98 3.17 1xxhJ1 TYR 76 HD2 0.02 0.01 -0.14 -0.04 7.15 7.00 1xxhJ1 TYR 76 HE2 0.08 -0.05 -0.15 -0.04 6.85 6.69 1xxhJ1 TYR 77 H -0.33 0.61 0.25 -0.55 8.29 8.27 1xxhJ1 TYR 77 HA -0.01 0.15 0.98 -0.75 4.56 4.92 1xxhJ1 TYR 77 HB2 -0.10 -0.04 0.19 -0.04 3.06 3.07 1xxhJ1 TYR 77 HB3 -0.03 -0.05 -0.02 -0.04 2.98 2.84 1xxhJ1 TYR 77 HD2 -0.05 0.00 -0.10 -0.04 7.15 6.96 1xxhJ1 TYR 77 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 1xxhJ1 THR 78 H 0.11 0.22 0.10 -0.55 8.28 8.16 1xxhJ1 THR 78 HA 0.08 0.13 0.79 -0.75 4.39 4.63 1xxhJ1 THR 78 HB 0.16 -0.00 0.17 -0.04 4.32 4.60 1xxhJ1 THR 78 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.97 1xxhJ1 LEU 79 H -0.01 0.79 0.28 -0.55 8.37 8.89 1xxhJ1 LEU 79 HA -0.00 0.11 0.78 -0.75 4.35 4.48 1xxhJ1 LEU 79 HB2 0.01 0.22 0.23 -0.04 1.64 2.06 1xxhJ1 LEU 79 HB3 -0.00 -0.11 0.07 -0.04 1.64 1.56 1xxhJ1 LEU 79 HG 0.02 -0.04 -0.13 -0.04 1.64 1.44 1xxhJ1 LEU 79 HD13 0.04 -0.00 -0.27 -0.04 0.93 0.65 1xxhJ1 LEU 79 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.78 1xxhJ1 ALA 80 H -0.04 0.29 0.03 -0.55 8.40 8.14 1xxhJ1 ALA 80 HA -0.13 0.04 0.67 -0.75 4.34 4.17 1xxhJ1 ALA 80 HB3 -0.07 0.02 -0.00 -0.04 1.41 1.32 1xxhJ1 PRO 81 HA -0.02 -0.08 0.44 -0.51 4.44 4.27 1xxhJ1 PRO 81 HB2 -0.02 0.16 -0.20 -0.04 2.28 2.19 1xxhJ1 PRO 81 HB3 -0.02 0.01 -0.14 -0.04 2.02 1.82 1xxhJ1 PRO 81 HG2 -0.03 0.06 0.05 -0.04 2.03 2.07 1xxhJ1 PRO 81 HG3 -0.03 0.05 0.02 -0.04 2.03 2.02 1xxhJ1 PRO 81 HD2 -0.07 0.08 0.18 -0.04 3.68 3.82 1xxhJ1 PRO 81 HD3 -0.07 0.05 0.15 -0.04 3.65 3.73 1xxhJ1 GLU 82 H -0.01 0.00 0.27 -0.55 8.60 8.33 1xxhJ1 GLU 82 HA -0.00 -0.03 0.39 -0.75 4.29 3.90 1xxhJ1 GLU 82 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.15 1xxhJ1 GLU 82 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1xxhJ1 GLU 82 HG2 -0.00 0.03 0.18 -0.04 2.34 2.52 1xxhJ1 GLU 82 HG3 -0.00 -0.03 0.33 -0.04 2.34 2.59 1xxhJ1 LYS 83 H 0.00 0.04 0.18 -0.55 8.42 8.09 1xxhJ1 LYS 83 HA 0.00 0.11 0.46 -0.75 4.32 4.14 1xxhJ1 LYS 83 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1xxhJ1 LYS 83 HB3 0.01 -0.05 0.21 -0.04 1.79 1.92 1xxhJ1 LYS 83 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1xxhJ1 LYS 83 HG3 0.01 0.02 -0.11 -0.04 1.46 1.34 1xxhJ1 LYS 83 HD2 0.01 0.04 0.06 -0.04 1.69 1.76 1xxhJ1 LYS 83 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1xxhJ1 LYS 83 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1xxhJ1 LYS 83 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1xxhJ1 GLY 84 H 0.00 0.28 0.18 -0.55 8.43 8.34 1xxhJ1 GLY 84 HA2 0.00 -0.03 0.41 -0.51 4.01 3.89 1xxhJ1 GLY 84 HA3 0.00 0.11 0.88 -0.51 4.01 4.49 1xxhJ1 LYS 85 H 0.00 0.12 -0.16 -0.55 8.42 7.82 1xxhJ1 LYS 85 HA 0.00 0.11 0.56 -0.75 4.32 4.23 1xxhJ1 LYS 85 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1xxhJ1 LYS 85 HB3 -0.00 -0.18 0.10 -0.04 1.79 1.67 1xxhJ1 LYS 85 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 1xxhJ1 LYS 85 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1xxhJ1 LYS 85 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1xxhJ1 LYS 85 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.57 1xxhJ1 LYS 85 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1xxhJ1 LYS 85 HE3 0.00 0.04 -0.00 -0.04 2.99 2.98 1xxhJ1 ASN 86 H -0.00 0.08 0.14 -0.55 8.53 8.20 1xxhJ1 ASN 86 HA -0.01 0.25 0.85 -0.75 4.76 5.11 1xxhJ1 ASN 86 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 1xxhJ1 ASN 86 HB3 -0.00 0.02 0.18 -0.04 2.79 2.95 1xxhJ1 ASN 86 HD21 -0.00 0.06 0.02 -0.04 7.03 7.07 1xxhJ1 ASN 86 HD22 -0.00 -0.04 0.05 -0.04 7.74 7.70 1xxhJ1 THR 87 H -0.00 0.06 -0.11 -0.55 8.28 7.67 1xxhJ1 THR 87 HA -0.00 0.51 0.96 -0.75 4.39 5.10 1xxhJ1 THR 87 HB -0.00 -0.07 -0.00 -0.04 4.32 4.21 1xxhJ1 THR 87 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 1xxhJ1 LEU 88 H -0.00 0.20 0.41 -0.55 8.37 8.43 1xxhJ1 LEU 88 HA -0.01 0.05 1.07 -0.75 4.35 4.71 1xxhJ1 LEU 88 HB2 -0.01 0.13 -0.08 -0.04 1.64 1.65 1xxhJ1 LEU 88 HB3 0.00 -0.16 0.17 -0.04 1.64 1.61 1xxhJ1 LEU 88 HG -0.00 -0.13 0.10 -0.04 1.64 1.57 1xxhJ1 LEU 88 HD13 -0.01 0.03 -0.23 -0.04 0.93 0.67 1xxhJ1 LEU 88 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1xxhJ1 GLY 89 H -0.00 0.16 0.24 -0.55 8.43 8.28 1xxhJ1 GLY 89 HA2 0.00 0.15 0.69 -0.51 4.01 4.34 1xxhJ1 GLY 89 HA3 0.00 0.05 0.41 -0.51 4.01 3.95 1xxhJ1 VAL 90 H 0.00 0.21 0.16 -0.55 8.24 8.07 1xxhJ1 VAL 90 HA 0.00 0.16 0.51 -0.75 4.13 4.05 1xxhJ1 VAL 90 HB -0.00 0.07 -0.01 -0.04 2.12 2.14 1xxhJ1 VAL 90 HG13 -0.00 0.04 -0.02 -0.04 0.97 0.95 1xxhJ1 VAL 90 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 1xxhJ1 ASP 91 H -0.00 -0.07 -0.55 -0.55 8.40 7.24 1xxhJ1 ASP 91 HA -0.00 0.20 0.57 -0.75 4.63 4.64 1xxhJ1 ASP 91 HB2 -0.00 0.04 0.03 -0.04 2.71 2.74 1xxhJ1 ASP 91 HB3 -0.00 0.11 0.03 -0.04 2.70 2.79 1xxhJ1 ALA 92 H -0.00 0.05 0.00 -0.55 8.40 7.90 1xxhJ1 ALA 92 HA -0.01 0.11 0.32 -0.75 4.34 4.00 1xxhJ1 ALA 92 HB3 0.00 0.04 0.07 -0.04 1.41 1.47 1xxhJ1 VAL 93 H 0.00 0.08 -0.46 -0.55 8.24 7.31 1xxhJ1 VAL 93 HA 0.02 0.10 0.25 -0.75 4.13 3.75 1xxhJ1 VAL 93 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 1xxhJ1 VAL 93 HG13 0.03 0.04 -0.28 -0.04 0.97 0.72 1xxhJ1 VAL 93 HG23 0.02 0.03 -0.02 -0.04 0.95 0.94 1xxhJ1 ARG 94 H -0.00 0.24 -0.18 -0.55 8.46 7.97 1xxhJ1 ARG 94 HA -0.01 0.07 0.43 -0.75 4.34 4.08 1xxhJ1 ARG 94 HB2 -0.01 0.10 0.21 -0.04 1.90 2.16 1xxhJ1 ARG 94 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.73 1xxhJ1 ARG 94 HG2 -0.00 0.04 0.13 -0.04 1.67 1.80 1xxhJ1 ARG 94 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 1xxhJ1 ARG 94 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.21 1xxhJ1 ARG 94 HD3 -0.01 0.01 0.09 -0.04 3.22 3.27 1xxhJ1 GLU 95 H -0.02 0.48 -0.27 -0.55 8.60 8.24 1xxhJ1 GLU 95 HA -0.04 0.05 0.48 -0.75 4.29 4.02 1xxhJ1 GLU 95 HB2 -0.03 0.08 0.02 -0.04 2.09 2.12 1xxhJ1 GLU 95 HB3 -0.03 -0.00 0.08 -0.04 1.99 2.00 1xxhJ1 GLU 95 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 1xxhJ1 GLU 95 HG3 -0.01 0.16 -0.05 -0.04 2.34 2.40 1xxhJ1 VAL 96 H -0.05 0.43 -0.37 -0.55 8.24 7.70 1xxhJ1 VAL 96 HA -0.27 0.17 0.85 -0.75 4.13 4.13 1xxhJ1 VAL 96 HB -0.06 0.07 0.03 -0.04 2.12 2.11 1xxhJ1 VAL 96 HG13 -0.37 -0.00 -0.02 -0.04 0.97 0.54 1xxhJ1 VAL 96 HG23 -0.09 0.08 -0.10 -0.04 0.95 0.80 1xxhJ1 THR 97 H -0.03 0.25 -0.02 -0.55 8.28 7.92 1xxhJ1 THR 97 HA 0.04 0.15 0.57 -0.75 4.39 4.40 1xxhJ1 THR 97 HB -0.01 0.01 0.19 -0.04 4.32 4.48 1xxhJ1 THR 97 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 1xxhJ1 GLU 98 H -0.04 0.46 0.02 -0.55 8.60 8.50 1xxhJ1 GLU 98 HA -0.03 0.11 0.58 -0.75 4.29 4.20 1xxhJ1 GLU 98 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 1xxhJ1 GLU 98 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.01 1xxhJ1 GLU 98 HG2 -0.04 0.31 0.21 -0.04 2.34 2.78 1xxhJ1 GLU 98 HG3 -0.04 0.05 -0.22 -0.04 2.34 2.09 1xxhJ1 LYS 99 H -0.09 0.05 -0.92 -0.55 8.42 6.90 1xxhJ1 LYS 99 HA -0.06 0.10 0.59 -0.75 4.32 4.19 1xxhJ1 LYS 99 HB2 -0.17 0.34 0.15 -0.04 1.87 2.15 1xxhJ1 LYS 99 HB3 -0.38 0.12 0.03 -0.04 1.79 1.52 1xxhJ1 LYS 99 HG2 -0.17 0.04 0.08 -0.04 1.46 1.36 1xxhJ1 LYS 99 HG3 -0.06 -0.06 0.11 -0.04 1.46 1.41 1xxhJ1 LYS 99 HD2 -0.16 0.09 0.09 -0.04 1.69 1.66 1xxhJ1 LYS 99 HD3 -0.69 -0.02 0.03 -0.04 1.68 0.95 1xxhJ1 LYS 99 HE2 0.34 0.06 0.03 -0.04 2.99 3.38 1xxhJ1 LYS 99 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 1xxhJ1 LEU 100 H -0.05 0.16 -0.48 -0.55 8.37 7.46 1xxhJ1 LEU 100 HA 0.04 0.24 0.80 -0.75 4.35 4.68 1xxhJ1 LEU 100 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 1xxhJ1 LEU 100 HB3 0.08 0.01 0.11 -0.04 1.64 1.80 1xxhJ1 LEU 100 HG -0.12 0.06 -0.11 -0.04 1.64 1.43 1xxhJ1 LEU 100 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.90 1xxhJ1 LEU 100 HD23 0.24 0.02 -0.02 -0.04 0.89 1.09 1xxhJ1 ASN 101 H -0.03 0.05 -0.35 -0.55 8.53 7.65 1xxhJ1 ASN 101 HA -0.04 0.12 0.52 -0.75 4.76 4.61 1xxhJ1 ASN 101 HB2 -0.04 0.05 0.06 -0.04 2.88 2.91 1xxhJ1 ASN 101 HB3 -0.05 -0.07 0.09 -0.04 2.79 2.73 1xxhJ1 ASN 101 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 1xxhJ1 ASN 101 HD22 -0.03 -0.08 0.03 -0.04 7.74 7.63 1xxhJ1 GLU 102 H -0.04 0.16 -0.62 -0.55 8.60 7.54 1xxhJ1 GLU 102 HA -0.24 0.08 0.89 -0.75 4.29 4.26 1xxhJ1 GLU 102 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.95 1xxhJ1 GLU 102 HB3 -0.06 -0.05 -0.09 -0.04 1.99 1.76 1xxhJ1 GLU 102 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1xxhJ1 GLU 102 HG3 0.01 0.11 -0.04 -0.04 2.34 2.38 1xxhJ1 HIS 103 H -0.65 0.04 0.05 -0.55 8.41 7.31 1xxhJ1 HIS 103 HA 0.01 0.05 0.28 -0.75 4.63 4.22 1xxhJ1 HIS 103 HB2 0.01 -0.03 -0.04 -0.04 3.26 3.16 1xxhJ1 HIS 103 HB3 0.01 0.03 0.02 -0.04 3.20 3.21 1xxhJ1 HIS 103 HD2 0.00 -0.03 0.02 -0.04 6.97 6.92 1xxhJ1 HIS 103 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 1xxhJ1 ALA 104 H 0.11 0.11 0.11 -0.55 8.40 8.18 1xxhJ1 ALA 104 HA 0.07 0.19 0.51 -0.75 4.34 4.35 1xxhJ1 ALA 104 HB3 0.06 -0.01 -0.06 -0.04 1.41 1.36 1xxhJ1 ARG 105 H 0.02 0.27 0.14 -0.55 8.46 8.34 1xxhJ1 ARG 105 HA 0.02 0.07 0.32 -0.75 4.34 3.99 1xxhJ1 ARG 105 HB2 -0.02 0.12 0.16 -0.04 1.90 2.12 1xxhJ1 ARG 105 HB3 -0.07 -0.04 -0.03 -0.04 1.80 1.63 1xxhJ1 ARG 105 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 1xxhJ1 ARG 105 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 1xxhJ1 ARG 105 HD2 0.02 0.04 0.04 -0.04 3.22 3.28 1xxhJ1 ARG 105 HD3 0.02 0.07 0.07 -0.04 3.22 3.34 1xxhJ1 LEU 106 H -0.02 0.09 -0.40 -0.55 8.37 7.50 1xxhJ1 LEU 106 HA 0.00 0.19 0.80 -0.75 4.35 4.59 1xxhJ1 LEU 106 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 1xxhJ1 LEU 106 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 1xxhJ1 LEU 106 HG 0.01 0.02 -0.05 -0.04 1.64 1.57 1xxhJ1 LEU 106 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.54 1xxhJ1 LEU 106 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.92 1xxhJ1 GLY 107 H 0.02 0.48 -0.48 -0.55 8.43 7.90 1xxhJ1 GLY 107 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1xxhJ1 GLY 107 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 1xxhJ1 GLY 108 H 0.05 0.01 -0.24 -0.55 8.43 7.70 1xxhJ1 GLY 108 HA2 0.04 0.07 0.52 -0.51 4.01 4.14 1xxhJ1 GLY 108 HA3 0.04 0.04 0.39 -0.51 4.01 3.98 1xxhJ1 ALA 109 H 0.08 0.18 0.17 -0.55 8.40 8.28 1xxhJ1 ALA 109 HA 0.16 0.39 1.00 -0.75 4.34 5.14 1xxhJ1 ALA 109 HB3 0.25 0.05 0.08 -0.04 1.41 1.75 1xxhJ1 LYS 110 H 0.15 0.30 0.36 -0.55 8.42 8.68 1xxhJ1 LYS 110 HA 0.07 0.16 0.96 -0.75 4.32 4.75 1xxhJ1 LYS 110 HB2 0.10 -0.05 0.12 -0.04 1.87 2.00 1xxhJ1 LYS 110 HB3 0.16 0.02 0.12 -0.04 1.79 2.05 1xxhJ1 LYS 110 HG2 0.11 0.07 0.02 -0.04 1.46 1.63 1xxhJ1 LYS 110 HG3 0.09 -0.12 -0.12 -0.04 1.46 1.26 1xxhJ1 LYS 110 HD2 0.08 0.07 0.09 -0.04 1.69 1.89 1xxhJ1 LYS 110 HD3 0.06 -0.04 0.13 -0.04 1.68 1.78 1xxhJ1 LYS 110 HE2 0.07 -0.25 -0.01 -0.04 2.99 2.75 1xxhJ1 LYS 110 HE3 0.03 0.24 0.01 -0.04 2.99 3.23 1xxhJ1 VAL 111 H -0.01 0.74 0.39 -0.55 8.24 8.81 1xxhJ1 VAL 111 HA 0.04 0.55 1.18 -0.75 4.13 5.14 1xxhJ1 VAL 111 HB 0.23 -0.04 -0.07 -0.04 2.12 2.20 1xxhJ1 VAL 111 HG13 0.20 -0.02 -0.30 -0.04 0.97 0.81 1xxhJ1 VAL 111 HG23 0.12 -0.01 -0.00 -0.04 0.95 1.01 1xxhJ1 VAL 112 H -0.17 0.48 0.42 -0.55 8.24 8.42 1xxhJ1 VAL 112 HA -0.04 0.24 1.09 -0.75 4.13 4.67 1xxhJ1 VAL 112 HB -0.93 -0.09 0.13 -0.04 2.12 1.19 1xxhJ1 VAL 112 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1xxhJ1 VAL 112 HG23 -0.50 0.02 -0.17 -0.04 0.95 0.26 1xxhJ1 TRP 113 H 0.15 0.56 0.38 -0.55 7.97 8.52 1xxhJ1 TRP 113 HA 0.17 0.36 1.10 -0.75 4.62 5.50 1xxhJ1 TRP 113 HB2 0.04 0.04 -0.17 -0.04 3.23 3.10 1xxhJ1 TRP 113 HB3 -0.05 -0.07 0.05 -0.04 3.23 3.12 1xxhJ1 TRP 113 HD1 0.18 0.17 0.09 -0.04 7.22 7.62 1xxhJ1 TRP 113 HE1 0.11 0.04 -0.09 -0.04 10.20 10.22 1xxhJ1 TRP 113 HE3 0.18 -0.01 -0.13 -0.04 7.59 7.59 1xxhJ1 TRP 113 HZ2 0.10 -0.00 -0.02 -0.04 7.44 7.47 1xxhJ1 TRP 113 HZ3 0.21 0.00 -0.08 -0.04 7.13 7.22 1xxhJ1 TRP 113 HH2 0.10 -0.03 -0.04 -0.04 7.19 7.18 1xxhJ1 VAL 114 H 0.36 0.57 0.32 -0.55 8.24 8.94 1xxhJ1 VAL 114 HA -0.15 0.27 1.05 -0.75 4.13 4.54 1xxhJ1 VAL 114 HB 0.12 -0.13 0.15 -0.04 2.12 2.22 1xxhJ1 VAL 114 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1xxhJ1 VAL 114 HG23 0.13 0.02 -0.23 -0.04 0.95 0.84 1xxhJ1 THR 115 H -0.28 0.36 0.08 -0.55 8.28 7.89 1xxhJ1 THR 115 HA -0.44 0.05 0.32 -0.75 4.39 3.56 1xxhJ1 THR 115 HB -0.12 -0.15 0.19 -0.04 4.32 4.20 1xxhJ1 THR 115 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.02 1xxhJ1 ASP 116 H -0.06 0.12 -0.06 -0.55 8.40 7.86 1xxhJ1 ASP 116 HA 0.03 0.74 1.04 -0.75 4.63 5.68 1xxhJ1 ASP 116 HB2 -0.00 0.04 -0.11 -0.04 2.71 2.59 1xxhJ1 ASP 116 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 1xxhJ1 ALA 117 H 0.05 0.43 -0.08 -0.55 8.40 8.26 1xxhJ1 ALA 117 HA 0.03 0.03 0.24 -0.75 4.34 3.89 1xxhJ1 ALA 117 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 1xxhJ1 ALA 118 H 0.03 0.04 -0.43 -0.55 8.40 7.49 1xxhJ1 ALA 118 HA 0.02 0.15 0.50 -0.75 4.34 4.26 1xxhJ1 ALA 118 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1xxhJ1 LEU 119 H 0.01 0.34 -0.67 -0.55 8.37 7.50 1xxhJ1 LEU 119 HA 0.00 0.21 0.93 -0.75 4.35 4.74 1xxhJ1 LEU 119 HB2 -0.01 0.03 0.10 -0.04 1.64 1.72 1xxhJ1 LEU 119 HB3 -0.01 0.09 0.25 -0.04 1.64 1.94 1xxhJ1 LEU 119 HG 0.00 -0.14 -0.24 -0.04 1.64 1.22 1xxhJ1 LEU 119 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1xxhJ1 LEU 119 HD23 0.00 0.08 0.05 -0.04 0.89 0.98 1xxhJ1 LEU 120 H 0.01 0.33 0.02 -0.55 8.37 8.18 1xxhJ1 LEU 120 HA 0.00 -0.12 1.05 -0.75 4.35 4.53 1xxhJ1 LEU 120 HB2 0.01 -0.07 0.02 -0.04 1.64 1.55 1xxhJ1 LEU 120 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 1xxhJ1 LEU 120 HG 0.01 0.01 -0.28 -0.04 1.64 1.34 1xxhJ1 LEU 120 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1xxhJ1 LEU 120 HD23 0.01 0.20 0.12 -0.04 0.89 1.18 1xxhJ1 THR 121 H 0.00 0.41 0.23 -0.55 8.28 8.38 1xxhJ1 THR 121 HA 0.00 0.17 0.46 -0.75 4.39 4.26 1xxhJ1 THR 121 HB 0.00 -0.25 0.15 -0.04 4.32 4.19 1xxhJ1 THR 121 HG23 0.00 -0.14 0.12 -0.04 1.22 1.16 1xxhJ1 ASP 122 H 0.00 0.22 0.22 -0.55 8.40 8.29 1xxhJ1 ASP 122 HA 0.00 0.15 0.45 -0.75 4.63 4.48 1xxhJ1 ASP 122 HB2 0.00 -0.03 0.09 -0.04 2.71 2.74 1xxhJ1 ASP 122 HB3 0.00 0.05 0.10 -0.04 2.70 2.81 1xxhJ1 ALA 123 H 0.00 0.05 -0.17 -0.55 8.40 7.73 1xxhJ1 ALA 123 HA -0.00 0.15 0.51 -0.75 4.34 4.24 1xxhJ1 ALA 123 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1xxhJ1 ALA 124 H 0.00 0.00 -0.29 -0.55 8.40 7.56 1xxhJ1 ALA 124 HA 0.00 0.05 0.36 -0.75 4.34 4.00 1xxhJ1 ALA 124 HB3 0.01 0.02 -0.15 -0.04 1.41 1.25 1xxhJ1 ALA 125 H 0.00 0.39 -0.52 -0.55 8.40 7.73 1xxhJ1 ALA 125 HA 0.01 0.07 0.33 -0.75 4.34 4.00 1xxhJ1 ALA 125 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 1xxhJ1 ASN 126 H -0.00 0.37 -0.00 -0.55 8.53 8.35 1xxhJ1 ASN 126 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 1xxhJ1 ASN 126 HB2 -0.00 0.06 0.14 -0.04 2.88 3.04 1xxhJ1 ASN 126 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1xxhJ1 ASN 126 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.98 1xxhJ1 ASN 126 HD22 -0.00 0.05 0.13 -0.04 7.74 7.88 1xxhJ1 ALA 127 H -0.00 0.52 -0.35 -0.55 8.40 8.02 1xxhJ1 ALA 127 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1xxhJ1 ALA 127 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1xxhJ1 LEU 128 H -0.01 0.47 -0.80 -0.55 8.37 7.48 1xxhJ1 LEU 128 HA -0.01 0.13 0.71 -0.75 4.35 4.42 1xxhJ1 LEU 128 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1xxhJ1 LEU 128 HB3 -0.00 0.17 0.20 -0.04 1.64 1.96 1xxhJ1 LEU 128 HG -0.05 -0.02 -0.29 -0.04 1.64 1.24 1xxhJ1 LEU 128 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.87 1xxhJ1 LEU 128 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 1xxhJ1 LEU 129 H -0.02 0.30 0.10 -0.55 8.37 8.20 1xxhJ1 LEU 129 HA -0.05 0.04 0.33 -0.75 4.35 3.91 1xxhJ1 LEU 129 HB2 -0.02 0.09 0.15 -0.04 1.64 1.81 1xxhJ1 LEU 129 HB3 -0.03 0.03 -0.06 -0.04 1.64 1.54 1xxhJ1 LEU 129 HG -0.02 0.02 -0.06 -0.04 1.64 1.53 1xxhJ1 LEU 129 HD13 -0.01 -0.05 -0.12 -0.04 0.93 0.71 1xxhJ1 LEU 129 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1xxhJ1 LYS 130 H -0.03 0.29 -0.31 -0.55 8.42 7.82 1xxhJ1 LYS 130 HA -0.03 -0.01 0.28 -0.75 4.32 3.80 1xxhJ1 LYS 130 HB2 -0.02 0.11 -0.12 -0.04 1.87 1.79 1xxhJ1 LYS 130 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.74 1xxhJ1 LYS 130 HG2 -0.02 0.21 0.01 -0.04 1.46 1.62 1xxhJ1 LYS 130 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1xxhJ1 LYS 130 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1xxhJ1 LYS 130 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1xxhJ1 LYS 130 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1xxhJ1 LYS 130 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1xxhJ1 THR 131 H -0.06 0.74 -0.46 -0.55 8.28 7.95 1xxhJ1 THR 131 HA -0.06 0.16 0.62 -0.75 4.39 4.37 1xxhJ1 THR 131 HB -0.16 0.04 0.01 -0.04 4.32 4.17 1xxhJ1 THR 131 HG23 -0.02 0.00 0.00 -0.04 1.22 1.17 1xxhJ1 LEU 132 H -0.12 0.46 -0.01 -0.55 8.37 8.15 1xxhJ1 LEU 132 HA -0.15 0.13 0.48 -0.75 4.35 4.05 1xxhJ1 LEU 132 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 1xxhJ1 LEU 132 HB3 -0.11 0.02 0.03 -0.04 1.64 1.54 1xxhJ1 LEU 132 HG -0.29 -0.01 -0.15 -0.04 1.64 1.16 1xxhJ1 LEU 132 HD13 -0.12 -0.03 -0.15 -0.04 0.93 0.59 1xxhJ1 LEU 132 HD23 -0.42 0.02 -0.15 -0.04 0.89 0.30 1xxhJ1 GLU 133 H -0.05 0.20 -0.35 -0.55 8.60 7.85 1xxhJ1 GLU 133 HA -0.01 0.10 0.61 -0.75 4.29 4.23 1xxhJ1 GLU 133 HB2 -0.03 0.08 -0.03 -0.04 2.09 2.07 1xxhJ1 GLU 133 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1xxhJ1 GLU 133 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1xxhJ1 GLU 133 HG3 -0.03 0.04 -0.14 -0.04 2.34 2.16 1xxhJ1 GLU 134 H -0.05 0.10 -0.50 -0.55 8.60 7.60 1xxhJ1 GLU 134 HA -0.05 0.12 0.71 -0.75 4.29 4.32 1xxhJ1 GLU 134 HB2 -0.04 0.06 0.24 -0.04 2.09 2.31 1xxhJ1 GLU 134 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.95 1xxhJ1 GLU 134 HG2 -0.03 -0.12 -0.24 -0.04 2.34 1.91 1xxhJ1 GLU 134 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 1xxhJ1 PRO 135 HA -0.07 0.24 0.52 -0.51 4.44 4.62 1xxhJ1 PRO 135 HB2 -0.22 -0.04 -0.04 -0.04 2.28 1.94 1xxhJ1 PRO 135 HB3 -0.04 0.05 0.02 -0.04 2.02 2.02 1xxhJ1 PRO 135 HG2 -0.18 -0.08 0.09 -0.04 2.03 1.82 1xxhJ1 PRO 135 HG3 -0.28 0.03 0.00 -0.04 2.03 1.74 1xxhJ1 PRO 135 HD2 -0.08 0.14 -0.18 -0.04 3.68 3.53 1xxhJ1 PRO 135 HD3 -0.05 0.19 -0.70 -0.04 3.65 3.05 1xxhJ1 PRO 136 HA -0.04 -0.05 0.40 -0.51 4.44 4.25 1xxhJ1 PRO 136 HB2 0.03 -0.02 0.20 -0.04 2.28 2.44 1xxhJ1 PRO 136 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 1xxhJ1 PRO 136 HG2 0.04 -0.04 -0.02 -0.04 2.03 1.97 1xxhJ1 PRO 136 HG3 -0.01 0.00 0.05 -0.04 2.03 2.04 1xxhJ1 PRO 136 HD2 0.06 0.01 0.16 -0.04 3.68 3.87 1xxhJ1 PRO 136 HD3 -0.02 0.48 0.45 -0.04 3.65 4.51 1xxhJ1 ALA 137 H -0.07 0.18 0.32 -0.55 8.40 8.28 1xxhJ1 ALA 137 HA -0.13 -0.06 0.41 -0.75 4.34 3.81 1xxhJ1 ALA 137 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1xxhJ1 GLU 138 H -0.21 0.06 0.12 -0.55 8.60 8.03 1xxhJ1 GLU 138 HA -0.27 0.00 0.35 -0.75 4.29 3.62 1xxhJ1 GLU 138 HB2 -0.01 0.23 0.05 -0.04 2.09 2.32 1xxhJ1 GLU 138 HB3 0.05 -0.02 0.19 -0.04 1.99 2.17 1xxhJ1 GLU 138 HG2 -0.01 0.00 0.03 -0.04 2.34 2.31 1xxhJ1 GLU 138 HG3 -0.04 -0.14 -0.20 -0.04 2.34 1.92 1xxhJ1 THR 139 H -0.32 0.01 -0.24 -0.55 8.28 7.18 1xxhJ1 THR 139 HA -0.05 0.01 0.99 -0.75 4.39 4.59 1xxhJ1 THR 139 HB 0.01 -0.10 -0.06 -0.04 4.32 4.12 1xxhJ1 THR 139 HG23 0.11 -0.03 -0.00 -0.04 1.22 1.26 1xxhJ1 TRP 140 H 0.11 0.75 0.41 -0.55 7.97 8.69 1xxhJ1 TRP 140 HA 0.03 0.15 0.91 -0.75 4.62 4.95 1xxhJ1 TRP 140 HB2 -0.13 -0.03 0.05 -0.04 3.23 3.08 1xxhJ1 TRP 140 HB3 -0.37 0.01 0.01 -0.04 3.23 2.83 1xxhJ1 TRP 140 HD1 -0.07 0.01 -0.18 -0.04 7.22 6.94 1xxhJ1 TRP 140 HE1 -0.09 0.01 -0.12 -0.04 10.20 9.97 1xxhJ1 TRP 140 HE3 -0.24 0.09 -0.11 -0.04 7.59 7.29 1xxhJ1 TRP 140 HZ2 -0.07 -0.03 -0.05 -0.04 7.44 7.26 1xxhJ1 TRP 140 HZ3 0.11 -0.14 -0.79 -0.04 7.13 6.27 1xxhJ1 TRP 140 HH2 0.04 0.01 -0.12 -0.04 7.19 7.07 1xxhJ1 PHE 141 H 0.17 0.48 0.25 -0.55 8.34 8.69 1xxhJ1 PHE 141 HA 0.02 0.07 1.13 -0.75 4.62 5.09 1xxhJ1 PHE 141 HB2 -0.04 0.21 0.23 -0.04 3.15 3.52 1xxhJ1 PHE 141 HB3 0.03 -0.14 0.03 -0.04 3.06 2.93 1xxhJ1 PHE 141 HD2 0.02 -0.04 -0.24 -0.04 7.28 6.98 1xxhJ1 PHE 141 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1xxhJ1 PHE 141 HZ 0.00 0.03 -0.09 -0.04 7.32 7.22 1xxhJ1 PHE 142 H 0.31 0.34 0.22 -0.55 8.34 8.65 1xxhJ1 PHE 142 HA 0.25 0.12 0.88 -0.75 4.62 5.12 1xxhJ1 PHE 142 HB2 0.21 0.05 0.15 -0.04 3.15 3.52 1xxhJ1 PHE 142 HB3 0.22 -0.05 0.03 -0.04 3.06 3.22 1xxhJ1 PHE 142 HD2 0.12 -0.03 -0.07 -0.04 7.28 7.26 1xxhJ1 PHE 142 HE2 0.13 -0.03 -0.12 -0.04 7.38 7.33 1xxhJ1 PHE 142 HZ 0.20 0.01 -0.09 -0.04 7.32 7.40 1xxhJ1 LEU 143 H 0.33 0.80 0.34 -0.55 8.37 9.29 1xxhJ1 LEU 143 HA 0.27 0.07 0.90 -0.75 4.35 4.84 1xxhJ1 LEU 143 HB2 0.18 0.02 -0.02 -0.04 1.64 1.78 1xxhJ1 LEU 143 HB3 0.15 -0.08 -0.08 -0.04 1.64 1.58 1xxhJ1 LEU 143 HG 0.11 -0.00 -0.18 -0.04 1.64 1.52 1xxhJ1 LEU 143 HD13 0.15 0.00 -0.13 -0.04 0.93 0.91 1xxhJ1 LEU 143 HD23 0.20 -0.02 -0.28 -0.04 0.89 0.74 1xxhJ1 ALA 144 H 0.18 0.21 0.14 -0.55 8.40 8.38 1xxhJ1 ALA 144 HA 0.21 0.23 1.04 -0.75 4.34 5.07 1xxhJ1 ALA 144 HB3 0.29 0.10 0.10 -0.04 1.41 1.86 1xxhJ1 THR 145 H 0.13 0.66 0.20 -0.55 8.28 8.72 1xxhJ1 THR 145 HA 0.07 0.10 0.83 -0.75 4.39 4.64 1xxhJ1 THR 145 HB 0.08 0.07 -0.22 -0.04 4.32 4.21 1xxhJ1 THR 145 HG23 0.05 -0.10 -0.23 -0.04 1.22 0.90 1xxhJ1 ARG 146 H 0.06 0.15 0.11 -0.55 8.46 8.23 1xxhJ1 ARG 146 HA 0.08 0.14 0.41 -0.75 4.34 4.21 1xxhJ1 ARG 146 HB2 0.05 0.02 -0.01 -0.04 1.90 1.92 1xxhJ1 ARG 146 HB3 0.06 0.09 0.07 -0.04 1.80 1.97 1xxhJ1 ARG 146 HG2 0.04 -0.07 0.12 -0.04 1.67 1.72 1xxhJ1 ARG 146 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.62 1xxhJ1 ARG 146 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1xxhJ1 ARG 146 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1xxhJ1 GLU 147 H 0.05 0.04 -0.32 -0.55 8.60 7.82 1xxhJ1 GLU 147 HA 0.04 0.26 0.77 -0.75 4.29 4.61 1xxhJ1 GLU 147 HB2 0.02 0.09 -0.15 -0.04 2.09 2.01 1xxhJ1 GLU 147 HB3 0.02 -0.03 0.10 -0.04 1.99 2.05 1xxhJ1 GLU 147 HG2 0.01 -0.32 -0.08 -0.04 2.34 1.91 1xxhJ1 GLU 147 HG3 0.01 0.12 0.03 -0.04 2.34 2.46 1xxhJ1 PRO 148 HA 0.04 0.07 0.33 -0.51 4.44 4.37 1xxhJ1 PRO 148 HB2 0.03 0.07 -0.04 -0.04 2.28 2.31 1xxhJ1 PRO 148 HB3 0.06 0.05 -0.07 -0.04 2.02 2.01 1xxhJ1 PRO 148 HG2 0.01 0.03 -0.10 -0.04 2.03 1.93 1xxhJ1 PRO 148 HG3 0.03 0.08 -0.05 -0.04 2.03 2.05 1xxhJ1 PRO 148 HD2 0.03 0.11 0.13 -0.04 3.68 3.91 1xxhJ1 PRO 148 HD3 0.07 0.25 -0.12 -0.04 3.65 3.81 1xxhJ1 GLU 149 H 0.01 0.05 -0.40 -0.55 8.60 7.71 1xxhJ1 GLU 149 HA 0.00 0.18 0.50 -0.75 4.29 4.22 1xxhJ1 GLU 149 HB2 -0.00 0.02 0.03 -0.04 2.09 2.10 1xxhJ1 GLU 149 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1xxhJ1 GLU 149 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1xxhJ1 GLU 149 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.29 1xxhJ1 ARG 150 H 0.01 0.11 -0.19 -0.55 8.46 7.83 1xxhJ1 ARG 150 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1xxhJ1 ARG 150 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 1xxhJ1 ARG 150 HB3 0.01 0.02 0.20 -0.04 1.80 1.98 1xxhJ1 ARG 150 HG2 0.00 0.02 0.00 -0.04 1.67 1.65 1xxhJ1 ARG 150 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 1xxhJ1 ARG 150 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 1xxhJ1 ARG 150 HD3 0.00 0.02 0.04 -0.04 3.22 3.25 1xxhJ1 LEU 151 H 0.01 0.52 -1.41 -0.55 8.37 6.95 1xxhJ1 LEU 151 HA 0.01 0.08 0.78 -0.75 4.35 4.48 1xxhJ1 LEU 151 HB2 0.03 -0.06 -0.32 -0.04 1.64 1.25 1xxhJ1 LEU 151 HB3 0.02 0.20 -0.05 -0.04 1.64 1.76 1xxhJ1 LEU 151 HG 0.02 -0.04 -0.19 -0.04 1.64 1.39 1xxhJ1 LEU 151 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.68 1xxhJ1 LEU 151 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 1xxhJ1 LEU 152 H 0.01 0.13 0.04 -0.55 8.37 8.00 1xxhJ1 LEU 152 HA 0.00 0.03 0.36 -0.75 4.35 3.99 1xxhJ1 LEU 152 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 1xxhJ1 LEU 152 HB3 0.00 -0.11 0.05 -0.04 1.64 1.53 1xxhJ1 LEU 152 HG 0.00 0.06 0.10 -0.04 1.64 1.77 1xxhJ1 LEU 152 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1xxhJ1 LEU 152 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 1xxhJ1 ALA 153 H 0.00 0.13 0.18 -0.55 8.40 8.17 1xxhJ1 ALA 153 HA 0.00 0.21 0.43 -0.75 4.34 4.23 1xxhJ1 ALA 153 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 1xxhJ1 THR 154 H -0.00 -0.02 -0.28 -0.55 8.28 7.43 1xxhJ1 THR 154 HA -0.00 0.18 0.48 -0.75 4.39 4.29 1xxhJ1 THR 154 HB -0.00 0.03 0.04 -0.04 4.32 4.34 1xxhJ1 THR 154 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1xxhJ1 LEU 155 H -0.00 0.11 -0.28 -0.55 8.37 7.65 1xxhJ1 LEU 155 HA -0.02 0.11 0.50 -0.75 4.35 4.20 1xxhJ1 LEU 155 HB2 -0.00 -0.09 0.00 -0.04 1.64 1.50 1xxhJ1 LEU 155 HB3 0.00 0.11 0.03 -0.04 1.64 1.74 1xxhJ1 LEU 155 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 1xxhJ1 LEU 155 HD13 0.02 0.01 -0.45 -0.04 0.93 0.47 1xxhJ1 LEU 155 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 1xxhJ1 ARG 156 H 0.00 0.61 -0.07 -0.55 8.46 8.45 1xxhJ1 ARG 156 HA 0.01 -0.02 0.21 -0.75 4.34 3.79 1xxhJ1 ARG 156 HB2 0.02 -0.05 0.04 -0.04 1.90 1.86 1xxhJ1 ARG 156 HB3 0.01 0.09 -0.01 -0.04 1.80 1.85 1xxhJ1 ARG 156 HG2 0.00 0.04 -0.07 -0.04 1.67 1.59 1xxhJ1 ARG 156 HG3 0.00 0.02 -0.35 -0.04 1.67 1.30 1xxhJ1 ARG 156 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 1xxhJ1 ARG 156 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1xxhJ1 SER 157 H -0.01 -0.08 -1.53 -0.55 8.46 6.29 1xxhJ1 SER 157 HA -0.01 0.08 0.50 -0.75 4.49 4.30 1xxhJ1 SER 157 HB2 -0.01 0.26 0.13 -0.04 3.95 4.30 1xxhJ1 SER 157 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 1xxhJ1 ARG 158 H -0.02 0.22 0.01 -0.55 8.46 8.12 1xxhJ1 ARG 158 HA -0.03 0.04 0.32 -0.75 4.34 3.92 1xxhJ1 ARG 158 HB2 -0.05 0.02 0.05 -0.04 1.90 1.88 1xxhJ1 ARG 158 HB3 -0.07 0.02 0.06 -0.04 1.80 1.77 1xxhJ1 ARG 158 HG2 -0.02 -0.00 0.07 -0.04 1.67 1.67 1xxhJ1 ARG 158 HG3 -0.03 -0.08 -0.01 -0.04 1.67 1.50 1xxhJ1 ARG 158 HD2 -0.00 0.07 -0.16 -0.04 3.22 3.08 1xxhJ1 ARG 158 HD3 0.00 0.05 0.02 -0.04 3.22 3.25 1xxhJ1 CYS 159 H -0.04 0.13 -1.12 -0.55 8.50 6.93 1xxhJ1 CYS 159 HA -0.09 0.22 0.86 -0.75 4.58 4.81 1xxhJ1 CYS 159 HB2 0.00 0.02 -0.19 -0.04 2.97 2.77 1xxhJ1 CYS 159 HB3 0.02 -0.11 -0.24 -0.04 2.97 2.59 1xxhJ1 ARG 160 H -0.05 0.36 0.13 -0.55 8.46 8.35 1xxhJ1 ARG 160 HA -0.10 0.15 0.80 -0.75 4.34 4.43 1xxhJ1 ARG 160 HB2 -0.52 0.04 0.10 -0.04 1.90 1.48 1xxhJ1 ARG 160 HB3 -0.03 0.03 0.28 -0.04 1.80 2.04 1xxhJ1 ARG 160 HG2 0.05 -0.00 -0.28 -0.04 1.67 1.39 1xxhJ1 ARG 160 HG3 -0.07 0.01 0.01 -0.04 1.67 1.57 1xxhJ1 ARG 160 HD2 0.16 -0.00 0.04 -0.04 3.22 3.38 1xxhJ1 ARG 160 HD3 0.14 -0.04 -0.05 -0.04 3.22 3.22 1xxhJ1 LEU 161 H 0.01 0.22 0.11 -0.55 8.37 8.17 1xxhJ1 LEU 161 HA 0.10 0.17 0.62 -0.75 4.35 4.49 1xxhJ1 LEU 161 HB2 0.03 -0.03 0.16 -0.04 1.64 1.76 1xxhJ1 LEU 161 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.60 1xxhJ1 LEU 161 HG 0.04 -0.04 -0.07 -0.04 1.64 1.54 1xxhJ1 LEU 161 HD13 0.00 0.04 0.09 -0.04 0.93 1.02 1xxhJ1 LEU 161 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 1xxhJ1 HIS 162 H 0.22 0.63 0.38 -0.55 8.41 9.09 1xxhJ1 HIS 162 HA 0.09 0.11 0.85 -0.75 4.63 4.93 1xxhJ1 HIS 162 HB2 0.10 0.06 -0.02 -0.04 3.26 3.37 1xxhJ1 HIS 162 HB3 0.11 -0.04 0.09 -0.04 3.20 3.32 1xxhJ1 HIS 162 HD2 0.06 -0.05 -0.28 -0.04 6.97 6.66 1xxhJ1 HIS 162 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 1xxhJ1 TYR 163 H -0.10 0.18 0.14 -0.55 8.29 7.96 1xxhJ1 TYR 163 HA -0.00 0.21 0.96 -0.75 4.56 4.97 1xxhJ1 TYR 163 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 1xxhJ1 TYR 163 HB3 -0.09 -0.03 0.19 -0.04 2.98 3.01 1xxhJ1 TYR 163 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.10 1xxhJ1 TYR 163 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1xxhJ1 LEU 164 H -0.09 0.63 0.23 -0.55 8.37 8.60 1xxhJ1 LEU 164 HA -0.10 0.05 0.51 -0.75 4.35 4.06 1xxhJ1 LEU 164 HB2 0.07 -0.02 0.01 -0.04 1.64 1.65 1xxhJ1 LEU 164 HB3 -0.07 -0.01 0.21 -0.04 1.64 1.73 1xxhJ1 LEU 164 HG -0.00 0.07 -0.04 -0.04 1.64 1.63 1xxhJ1 LEU 164 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.93 1xxhJ1 LEU 164 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.82 1xxhJ1 ALA 165 H -0.41 0.45 -0.02 -0.55 8.40 7.87 1xxhJ1 ALA 165 HA -0.90 0.01 0.25 -0.75 4.34 2.95 1xxhJ1 ALA 165 HB3 -0.10 -0.00 0.04 -0.04 1.41 1.30 1xxhJ1 PRO 166 HA -0.29 0.16 0.57 -0.51 4.44 4.37 1xxhJ1 PRO 166 HB2 -0.13 0.04 0.01 -0.04 2.28 2.16 1xxhJ1 PRO 166 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1xxhJ1 PRO 166 HG2 -0.06 -0.04 0.14 -0.04 2.03 2.02 1xxhJ1 PRO 166 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1xxhJ1 PRO 166 HD2 -0.03 0.02 0.19 -0.04 3.68 3.82 1xxhJ1 PRO 166 HD3 -0.13 0.12 0.14 -0.04 3.65 3.73 1xxhJ1 PRO 167 HA -0.18 0.05 0.43 -0.51 4.44 4.23 1xxhJ1 PRO 167 HB2 -0.44 -0.00 0.11 -0.04 2.28 1.90 1xxhJ1 PRO 167 HB3 -0.24 -0.05 0.11 -0.04 2.02 1.80 1xxhJ1 PRO 167 HG2 -1.67 -0.03 0.12 -0.04 2.03 0.41 1xxhJ1 PRO 167 HG3 -0.64 0.06 0.10 -0.04 2.03 1.51 1xxhJ1 PRO 167 HD2 -0.58 0.13 0.22 -0.04 3.68 3.41 1xxhJ1 PRO 167 HD3 -0.53 0.31 0.33 -0.04 3.65 3.72 1xxhJ1 PRO 168 HA -0.20 0.07 0.43 -0.51 4.44 4.23 1xxhJ1 PRO 168 HB2 -0.95 -0.11 0.09 -0.04 2.28 1.27 1xxhJ1 PRO 168 HB3 -0.43 0.00 0.14 -0.04 2.02 1.69 1xxhJ1 PRO 168 HG2 -0.23 0.03 0.11 -0.04 2.03 1.90 1xxhJ1 PRO 168 HG3 -0.17 0.10 0.14 -0.04 2.03 2.06 1xxhJ1 PRO 168 HD2 -0.10 0.04 0.20 -0.04 3.68 3.78 1xxhJ1 PRO 168 HD3 -0.12 0.23 0.22 -0.04 3.65 3.95 1xxhJ1 GLU 169 H -0.15 0.16 0.21 -0.55 8.60 8.27 1xxhJ1 GLU 169 HA -0.09 0.19 0.54 -0.75 4.29 4.17 1xxhJ1 GLU 169 HB2 -0.04 0.01 0.05 -0.04 2.09 2.07 1xxhJ1 GLU 169 HB3 -0.06 0.11 0.13 -0.04 1.99 2.12 1xxhJ1 GLU 169 HG2 -0.10 -0.08 0.19 -0.04 2.34 2.31 1xxhJ1 GLU 169 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 1xxhJ1 GLN 170 H -0.18 0.12 -0.07 -0.55 8.47 7.78 1xxhJ1 GLN 170 HA 0.02 0.10 0.38 -0.75 4.36 4.10 1xxhJ1 GLN 170 HB2 -0.05 0.01 -0.00 -0.04 2.15 2.07 1xxhJ1 GLN 170 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 1xxhJ1 GLN 170 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1xxhJ1 GLN 170 HG3 -0.12 -0.03 0.07 -0.04 2.39 2.27 1xxhJ1 GLN 170 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1xxhJ1 GLN 170 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1xxhJ1 TYR 171 H -0.13 0.17 -0.45 -0.55 8.29 7.33 1xxhJ1 TYR 171 HA 0.04 0.12 0.63 -0.75 4.56 4.60 1xxhJ1 TYR 171 HB2 -0.00 0.15 0.02 -0.04 3.06 3.18 1xxhJ1 TYR 171 HB3 0.05 0.00 0.01 -0.04 2.98 3.00 1xxhJ1 TYR 171 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.86 1xxhJ1 TYR 171 HE2 0.00 0.02 -0.03 -0.04 6.85 6.81 1xxhJ1 ALA 172 H 0.03 0.46 0.00 -0.55 8.40 8.35 1xxhJ1 ALA 172 HA 0.10 0.00 0.35 -0.75 4.34 4.04 1xxhJ1 ALA 172 HB3 -0.07 0.06 0.10 -0.04 1.41 1.47 1xxhJ1 VAL 173 H 0.06 0.57 -0.24 -0.55 8.24 8.08 1xxhJ1 VAL 173 HA 0.03 0.05 0.33 -0.75 4.13 3.79 1xxhJ1 VAL 173 HB 0.03 0.04 0.03 -0.04 2.12 2.18 1xxhJ1 VAL 173 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.81 1xxhJ1 VAL 173 HG23 0.01 0.08 -0.01 -0.04 0.95 0.99 1xxhJ1 THR 174 H 0.11 0.21 -0.33 -0.55 8.28 7.73 1xxhJ1 THR 174 HA 0.03 -0.02 0.34 -0.75 4.39 3.99 1xxhJ1 THR 174 HB 0.16 0.13 0.26 -0.04 4.32 4.82 1xxhJ1 THR 174 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.12 1xxhJ1 TRP 175 H 0.32 0.60 -0.06 -0.55 7.97 8.28 1xxhJ1 TRP 175 HA 0.03 -0.01 0.33 -0.75 4.62 4.21 1xxhJ1 TRP 175 HB2 0.11 -0.07 0.07 -0.04 3.23 3.30 1xxhJ1 TRP 175 HB3 0.10 0.09 0.09 -0.04 3.23 3.47 1xxhJ1 TRP 175 HD1 0.03 0.18 0.02 -0.04 7.22 7.41 1xxhJ1 TRP 175 HE1 0.06 0.01 -0.12 -0.04 10.20 10.11 1xxhJ1 TRP 175 HE3 0.06 -0.02 0.02 -0.04 7.59 7.61 1xxhJ1 TRP 175 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.42 1xxhJ1 TRP 175 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.12 1xxhJ1 TRP 175 HH2 0.10 0.03 -0.02 -0.04 7.19 7.25 1xxhJ1 LEU 176 H 0.03 0.44 -0.34 -0.55 8.37 7.96 1xxhJ1 LEU 176 HA -0.74 -0.01 0.51 -0.75 4.35 3.35 1xxhJ1 LEU 176 HB2 -0.06 0.13 0.22 -0.04 1.64 1.89 1xxhJ1 LEU 176 HB3 -0.17 -0.06 -0.00 -0.04 1.64 1.36 1xxhJ1 LEU 176 HG 0.26 0.14 0.05 -0.04 1.64 2.05 1xxhJ1 LEU 176 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 1xxhJ1 LEU 176 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1xxhJ1 SER 177 H -0.15 0.68 -0.00 -0.55 8.46 8.45 1xxhJ1 SER 177 HA -0.22 0.08 0.37 -0.75 4.49 3.96 1xxhJ1 SER 177 HB2 -0.11 -0.11 0.14 -0.04 3.95 3.83 1xxhJ1 SER 177 HB3 -0.10 -0.09 0.11 -0.04 3.93 3.81 1xxhJ1 ARG 178 H -0.37 0.21 -1.12 -0.55 8.46 6.63 1xxhJ1 ARG 178 HA -0.18 0.11 0.82 -0.75 4.34 4.34 1xxhJ1 ARG 178 HB2 -0.35 0.14 0.04 -0.04 1.90 1.69 1xxhJ1 ARG 178 HB3 -0.15 -0.09 0.05 -0.04 1.80 1.57 1xxhJ1 ARG 178 HG2 -0.09 -0.03 -0.23 -0.04 1.67 1.28 1xxhJ1 ARG 178 HG3 -0.11 0.19 -0.08 -0.04 1.67 1.63 1xxhJ1 ARG 178 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1xxhJ1 ARG 178 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1xxhJ1 GLU 179 H -0.52 0.43 0.18 -0.55 8.60 8.15 1xxhJ1 GLU 179 HA -0.29 0.07 0.68 -0.75 4.29 4.00 1xxhJ1 GLU 179 HB2 -0.47 0.08 0.23 -0.04 2.09 1.89 1xxhJ1 GLU 179 HB3 -0.25 -0.05 0.06 -0.04 1.99 1.71 1xxhJ1 GLU 179 HG2 -1.38 0.08 0.05 -0.04 2.34 1.05 1xxhJ1 GLU 179 HG3 -0.71 -0.04 0.03 -0.04 2.34 1.58 1xxhJ1 VAL 180 H -0.34 0.47 0.05 -0.55 8.24 7.87 1xxhJ1 VAL 180 HA -0.22 0.09 0.53 -0.75 4.13 3.77 1xxhJ1 VAL 180 HB -0.40 -0.03 -0.03 -0.04 2.12 1.63 1xxhJ1 VAL 180 HG13 -0.17 -0.01 -0.21 -0.04 0.97 0.54 1xxhJ1 VAL 180 HG23 -0.81 -0.02 -0.09 -0.04 0.95 -0.00 1xxhJ1 THR 181 H -0.20 0.15 -0.00 -0.55 8.28 7.68 1xxhJ1 THR 181 HA -0.22 0.27 0.60 -0.75 4.39 4.29 1xxhJ1 THR 181 HB -0.12 -0.01 0.05 -0.04 4.32 4.21 1xxhJ1 THR 181 HG23 -0.12 0.03 -0.07 -0.04 1.22 1.01 1xxhJ1 SER 183 HA -0.06 0.00 0.27 -0.75 4.49 3.95 1xxhJ1 SER 183 HB2 -0.01 -0.14 0.06 -0.04 3.95 3.82 1xxhJ1 SER 183 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 1xxhJ1 GLN 184 H -0.04 0.17 0.13 -0.55 8.47 8.19 1xxhJ1 GLN 184 HA -0.06 0.13 0.46 -0.75 4.36 4.14 1xxhJ1 GLN 184 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 1xxhJ1 GLN 184 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1xxhJ1 GLN 184 HG2 -0.01 -0.01 -0.17 -0.04 2.40 2.17 1xxhJ1 GLN 184 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.38 1xxhJ1 GLN 184 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1xxhJ1 GLN 184 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 1xxhJ1 ASP 185 H -0.00 0.10 -0.17 -0.55 8.40 7.78 1xxhJ1 ASP 185 HA 0.02 0.08 0.35 -0.75 4.63 4.33 1xxhJ1 ASP 185 HB2 0.04 0.02 -0.00 -0.04 2.71 2.73 1xxhJ1 ASP 185 HB3 0.03 0.11 -0.09 -0.04 2.70 2.71 1xxhJ1 ALA 186 H 0.02 0.14 -0.32 -0.55 8.40 7.70 1xxhJ1 ALA 186 HA 0.30 0.00 0.36 -0.75 4.34 4.25 1xxhJ1 ALA 186 HB3 -0.12 0.09 0.05 -0.04 1.41 1.38 1xxhJ1 LEU 187 H -0.08 0.47 -0.13 -0.55 8.37 8.08 1xxhJ1 LEU 187 HA -0.01 0.06 0.32 -0.75 4.35 3.96 1xxhJ1 LEU 187 HB2 -0.06 0.01 0.16 -0.04 1.64 1.71 1xxhJ1 LEU 187 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.50 1xxhJ1 LEU 187 HG -0.20 0.22 0.02 -0.04 1.64 1.64 1xxhJ1 LEU 187 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.67 1xxhJ1 LEU 187 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.40 1xxhJ1 LEU 188 H 0.00 0.72 -0.12 -0.55 8.37 8.43 1xxhJ1 LEU 188 HA 0.02 -0.03 0.34 -0.75 4.35 3.92 1xxhJ1 LEU 188 HB2 0.01 -0.03 0.10 -0.04 1.64 1.69 1xxhJ1 LEU 188 HB3 0.03 0.13 0.12 -0.04 1.64 1.88 1xxhJ1 LEU 188 HG 0.03 0.03 -0.16 -0.04 1.64 1.50 1xxhJ1 LEU 188 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 1xxhJ1 LEU 188 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1xxhJ1 ALA 189 H 0.09 0.35 -0.60 -0.55 8.40 7.69 1xxhJ1 ALA 189 HA 0.10 0.10 0.58 -0.75 4.34 4.36 1xxhJ1 ALA 189 HB3 0.31 0.02 0.13 -0.04 1.41 1.84 1xxhJ1 ALA 190 H 0.14 0.60 0.10 -0.55 8.40 8.69 1xxhJ1 ALA 190 HA 0.28 -0.01 0.26 -0.75 4.34 4.12 1xxhJ1 ALA 190 HB3 -0.19 0.04 0.05 -0.04 1.41 1.26 1xxhJ1 LEU 191 H 0.07 0.29 -0.95 -0.55 8.37 7.24 1xxhJ1 LEU 191 HA 0.05 0.07 0.32 -0.75 4.35 4.03 1xxhJ1 LEU 191 HB2 0.03 0.04 -0.08 -0.04 1.64 1.60 1xxhJ1 LEU 191 HB3 0.03 0.18 0.10 -0.04 1.64 1.91 1xxhJ1 LEU 191 HG -0.01 -0.09 -0.30 -0.04 1.64 1.19 1xxhJ1 LEU 191 HD13 -0.04 0.04 -0.26 -0.04 0.93 0.64 1xxhJ1 LEU 191 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1xxhJ1 ARG 192 H 0.05 0.55 0.14 -0.55 8.46 8.65 1xxhJ1 ARG 192 HA 0.03 -0.06 0.42 -0.75 4.34 3.98 1xxhJ1 ARG 192 HB2 0.04 0.15 0.20 -0.04 1.90 2.25 1xxhJ1 ARG 192 HB3 0.03 -0.08 0.14 -0.04 1.80 1.84 1xxhJ1 ARG 192 HG2 0.01 -0.11 0.09 -0.04 1.67 1.62 1xxhJ1 ARG 192 HG3 0.02 0.37 0.27 -0.04 1.67 2.30 1xxhJ1 ARG 192 HD2 0.02 0.13 0.13 -0.04 3.22 3.47 1xxhJ1 ARG 192 HD3 0.01 -0.08 0.02 -0.04 3.22 3.14 1xxhJ1 LEU 193 H 0.09 0.68 -0.51 -0.55 8.37 8.09 1xxhJ1 LEU 193 HA 0.11 0.05 0.50 -0.75 4.35 4.26 1xxhJ1 LEU 193 HB2 0.16 0.05 -0.08 -0.04 1.64 1.72 1xxhJ1 LEU 193 HB3 0.20 -0.04 0.12 -0.04 1.64 1.88 1xxhJ1 LEU 193 HG 0.07 0.10 -0.18 -0.04 1.64 1.58 1xxhJ1 LEU 193 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.62 1xxhJ1 LEU 193 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1xxhJ1 SER 194 H 0.08 -0.03 -0.82 -0.55 8.46 7.14 1xxhJ1 SER 194 HA 0.10 0.07 0.48 -0.75 4.49 4.38 1xxhJ1 SER 194 HB2 0.06 0.14 0.01 -0.04 3.95 4.12 1xxhJ1 SER 194 HB3 0.07 -0.14 0.18 -0.04 3.93 3.99 1xxhJ1 ALA 195 H 0.06 0.25 0.06 -0.55 8.40 8.22 1xxhJ1 ALA 195 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1xxhJ1 ALA 195 HB3 0.03 0.07 0.14 -0.04 1.41 1.61 1xxhJ1 GLY 196 H 0.01 0.48 -0.26 -0.55 8.43 8.11 1xxhJ1 GLY 196 HA2 -0.05 -0.07 0.11 -0.51 4.01 3.49 1xxhJ1 GLY 196 HA3 -0.07 0.18 0.72 -0.51 4.01 4.34 1xxhJ1 SER 197 H -0.03 0.28 -0.35 -0.55 8.46 7.81 1xxhJ1 SER 197 HA -0.20 0.13 0.51 -0.75 4.49 4.17 1xxhJ1 SER 197 HB2 -0.04 0.04 0.12 -0.04 3.95 4.03 1xxhJ1 SER 197 HB3 0.00 0.04 0.21 -0.04 3.93 4.14 1xxhJ1 PRO 198 HA 0.05 0.02 0.30 -0.51 4.44 4.30 1xxhJ1 PRO 198 HB2 -0.19 0.01 0.07 -0.04 2.28 2.13 1xxhJ1 PRO 198 HB3 0.18 0.03 0.09 -0.04 2.02 2.28 1xxhJ1 PRO 198 HG2 -1.01 -0.04 0.15 -0.04 2.03 1.08 1xxhJ1 PRO 198 HG3 -0.29 0.04 0.14 -0.04 2.03 1.88 1xxhJ1 PRO 198 HD2 -0.67 0.07 0.27 -0.04 3.68 3.32 1xxhJ1 PRO 198 HD3 -0.44 0.44 0.50 -0.04 3.65 4.11 1xxhJ1 GLY 199 H -0.05 0.39 -0.19 -0.55 8.43 8.03 1xxhJ1 GLY 199 HA2 0.15 0.02 0.34 -0.51 4.01 4.01 1xxhJ1 GLY 199 HA3 0.10 0.13 0.35 -0.51 4.01 4.08 1xxhJ1 ALA 200 H 0.08 0.21 -0.07 -0.55 8.40 8.07 1xxhJ1 ALA 200 HA 0.11 -0.04 0.36 -0.75 4.34 4.02 1xxhJ1 ALA 200 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 1xxhJ1 ALA 201 H 0.09 0.49 -0.30 -0.55 8.40 8.12 1xxhJ1 ALA 201 HA 0.10 0.12 0.25 -0.75 4.34 4.06 1xxhJ1 ALA 201 HB3 0.10 0.01 -0.20 -0.04 1.41 1.28 1xxhJ1 LEU 202 H 0.17 0.65 -0.27 -0.55 8.37 8.38 1xxhJ1 LEU 202 HA 0.23 -0.04 0.44 -0.75 4.35 4.23 1xxhJ1 LEU 202 HB2 0.16 -0.08 0.11 -0.04 1.64 1.79 1xxhJ1 LEU 202 HB3 0.23 0.30 0.30 -0.04 1.64 2.43 1xxhJ1 LEU 202 HG 0.20 -0.04 -0.00 -0.04 1.64 1.76 1xxhJ1 LEU 202 HD13 0.23 -0.01 0.03 -0.04 0.93 1.14 1xxhJ1 LEU 202 HD23 0.13 -0.02 -0.35 -0.04 0.89 0.61 1xxhJ1 ALA 203 H 0.15 0.48 0.02 -0.55 8.40 8.50 1xxhJ1 ALA 203 HA 0.13 -0.05 0.40 -0.75 4.34 4.07 1xxhJ1 ALA 203 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 1xxhJ1 LEU 204 H 0.11 0.66 -0.28 -0.55 8.37 8.31 1xxhJ1 LEU 204 HA 0.14 -0.09 0.28 -0.75 4.35 3.93 1xxhJ1 LEU 204 HB2 -0.05 0.43 0.12 -0.04 1.64 2.10 1xxhJ1 LEU 204 HB3 0.04 -0.14 0.02 -0.04 1.64 1.51 1xxhJ1 LEU 204 HG 0.25 -0.10 0.01 -0.04 1.64 1.76 1xxhJ1 LEU 204 HD13 0.14 0.08 -0.16 -0.04 0.93 0.96 1xxhJ1 LEU 204 HD23 0.16 0.01 -0.00 -0.04 0.89 1.02 1xxhJ1 PHE 205 H 0.20 0.50 -0.66 -0.55 8.34 7.83 1xxhJ1 PHE 205 HA 0.10 -0.02 0.83 -0.75 4.62 4.78 1xxhJ1 PHE 205 HB2 -0.05 0.20 0.14 -0.04 3.15 3.40 1xxhJ1 PHE 205 HB3 -0.07 -0.03 -0.07 -0.04 3.06 2.85 1xxhJ1 PHE 205 HD2 -0.18 0.06 -0.02 -0.04 7.28 7.10 1xxhJ1 PHE 205 HE2 -0.85 -0.03 -0.13 -0.04 7.38 6.34 1xxhJ1 PHE 205 HZ -1.03 -0.08 -0.29 -0.04 7.32 5.88 1xxhJ1 GLN 206 H 0.20 0.37 0.14 -0.55 8.47 8.63 1xxhJ1 GLN 206 HA 0.10 0.02 0.33 -0.75 4.36 4.05 1xxhJ1 GLN 206 HB2 0.08 -0.04 0.11 -0.04 2.15 2.26 1xxhJ1 GLN 206 HB3 0.10 0.03 0.13 -0.04 2.02 2.24 1xxhJ1 GLN 206 HG2 0.12 0.25 0.26 -0.04 2.40 2.99 1xxhJ1 GLN 206 HG3 0.10 -0.05 -0.12 -0.04 2.39 2.27 1xxhJ1 GLN 206 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 1xxhJ1 GLN 206 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.66 1xxhJ1 GLY 207 H 0.13 0.05 -0.80 -0.55 8.43 7.28 1xxhJ1 GLY 207 HA2 0.08 0.16 0.73 -0.51 4.01 4.48 1xxhJ1 GLY 207 HA3 0.10 -0.16 0.38 -0.51 4.01 3.82 1xxhJ1 ASP 208 H 0.10 0.06 0.21 -0.55 8.40 8.22 1xxhJ1 ASP 208 HA 0.10 0.27 0.80 -0.75 4.63 5.04 1xxhJ1 ASP 208 HB2 0.07 -0.00 0.14 -0.04 2.71 2.88 1xxhJ1 ASP 208 HB3 0.07 0.08 -0.01 -0.04 2.70 2.80 1xxhJ1 ASN 209 H 0.13 0.03 0.11 -0.55 8.53 8.24 1xxhJ1 ASN 209 HA 0.15 0.02 0.40 -0.75 4.76 4.59 1xxhJ1 ASN 209 HB2 0.18 0.25 0.12 -0.04 2.88 3.39 1xxhJ1 ASN 209 HB3 0.34 0.05 0.02 -0.04 2.79 3.16 1xxhJ1 ASN 209 HD21 0.10 0.03 0.04 -0.04 7.03 7.16 1xxhJ1 ASN 209 HD22 0.13 0.08 0.02 -0.04 7.74 7.93 1xxhJ1 TRP 210 H 0.21 0.34 -0.06 -0.55 7.97 7.91 1xxhJ1 TRP 210 HA -0.36 0.06 0.40 -0.75 4.62 3.96 1xxhJ1 TRP 210 HB2 -0.39 0.22 0.09 -0.04 3.23 3.11 1xxhJ1 TRP 210 HB3 -0.03 0.02 -0.00 -0.04 3.23 3.18 1xxhJ1 TRP 210 HD1 -0.02 0.00 -0.20 -0.04 7.22 6.96 1xxhJ1 TRP 210 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.07 1xxhJ1 TRP 210 HE3 -0.65 0.10 -0.06 -0.04 7.59 6.94 1xxhJ1 TRP 210 HZ2 -0.09 -0.07 0.03 -0.04 7.44 7.26 1xxhJ1 TRP 210 HZ3 -0.32 0.01 -0.02 -0.04 7.13 6.75 1xxhJ1 TRP 210 HH2 -0.15 -0.07 0.06 -0.04 7.19 6.99 1xxhJ1 GLN 211 H 0.11 0.36 -0.36 -0.55 8.47 8.03 1xxhJ1 GLN 211 HA 0.01 0.08 0.61 -0.75 4.36 4.31 1xxhJ1 GLN 211 HB2 0.05 0.16 0.10 -0.04 2.15 2.42 1xxhJ1 GLN 211 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 1xxhJ1 GLN 211 HG2 0.14 0.02 0.02 -0.04 2.40 2.54 1xxhJ1 GLN 211 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 1xxhJ1 GLN 211 HE21 0.35 0.04 -0.12 -0.04 6.97 7.19 1xxhJ1 GLN 211 HE22 0.31 0.01 -0.12 -0.04 7.69 7.85 1xxhJ1 ALA 212 H -0.03 0.39 -0.08 -0.55 8.40 8.14 1xxhJ1 ALA 212 HA -0.02 0.05 0.53 -0.75 4.34 4.15 1xxhJ1 ALA 212 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1xxhJ1 ARG 213 H -0.43 0.31 -0.34 -0.55 8.46 7.45 1xxhJ1 ARG 213 HA -0.49 0.11 0.61 -0.75 4.34 3.82 1xxhJ1 ARG 213 HB2 -2.19 0.05 0.05 -0.04 1.90 -0.24 1xxhJ1 ARG 213 HB3 -1.34 0.15 0.11 -0.04 1.80 0.67 1xxhJ1 ARG 213 HG2 -1.01 -0.08 0.05 -0.04 1.67 0.59 1xxhJ1 ARG 213 HG3 -2.56 0.03 0.01 -0.04 1.67 -0.90 1xxhJ1 ARG 213 HD2 -2.13 0.04 -0.04 -0.04 3.22 1.04 1xxhJ1 ARG 213 HD3 -1.21 -0.00 -0.21 -0.04 3.22 1.75 1xxhJ1 GLU 214 H -0.39 0.28 -0.25 -0.55 8.60 7.69 1xxhJ1 GLU 214 HA -0.30 0.04 0.45 -0.75 4.29 3.72 1xxhJ1 GLU 214 HB2 -0.21 0.12 0.17 -0.04 2.09 2.13 1xxhJ1 GLU 214 HB3 -0.11 0.14 0.11 -0.04 1.99 2.09 1xxhJ1 GLU 214 HG2 -0.08 -0.03 -0.07 -0.04 2.34 2.12 1xxhJ1 GLU 214 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 1xxhJ1 THR 215 H -0.15 0.26 -0.49 -0.55 8.28 7.35 1xxhJ1 THR 215 HA -0.07 0.03 0.36 -0.75 4.39 3.95 1xxhJ1 THR 215 HB -0.04 0.32 0.09 -0.04 4.32 4.64 1xxhJ1 THR 215 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.05 1xxhJ1 LEU 216 H -0.12 0.28 -0.41 -0.55 8.37 7.57 1xxhJ1 LEU 216 HA -0.05 0.01 0.47 -0.75 4.35 4.02 1xxhJ1 LEU 216 HB2 -0.01 0.10 0.20 -0.04 1.64 1.88 1xxhJ1 LEU 216 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 1xxhJ1 LEU 216 HG 0.05 0.23 0.05 -0.04 1.64 1.92 1xxhJ1 LEU 216 HD13 0.18 -0.02 -0.01 -0.04 0.93 1.05 1xxhJ1 LEU 216 HD23 -0.03 -0.05 -0.02 -0.04 0.89 0.76 1xxhJ1 CYS 217 H -0.18 0.48 -0.16 -0.55 8.50 8.09 1xxhJ1 CYS 217 HA -0.13 0.02 0.37 -0.75 4.58 4.09 1xxhJ1 CYS 217 HB2 -0.17 0.10 0.07 -0.04 2.97 2.93 1xxhJ1 CYS 217 HB3 -0.13 -0.06 0.10 -0.04 2.97 2.83 1xxhJ1 GLN 218 H -0.10 0.25 -0.83 -0.55 8.47 7.25 1xxhJ1 GLN 218 HA -0.06 0.13 0.79 -0.75 4.36 4.47 1xxhJ1 GLN 218 HB2 -0.07 0.15 0.14 -0.04 2.15 2.33 1xxhJ1 GLN 218 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.83 1xxhJ1 GLN 218 HG2 -0.05 -0.05 -0.01 -0.04 2.40 2.24 1xxhJ1 GLN 218 HG3 -0.07 0.05 -0.11 -0.04 2.39 2.21 1xxhJ1 GLN 218 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 1xxhJ1 GLN 218 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.54 1xxhJ1 ALA 219 H -0.07 0.52 0.12 -0.55 8.40 8.42 1xxhJ1 ALA 219 HA -0.03 0.09 0.49 -0.75 4.34 4.13 1xxhJ1 ALA 219 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1xxhJ1 LEU 220 H -0.09 0.40 -0.30 -0.55 8.37 7.83 1xxhJ1 LEU 220 HA -0.25 0.07 0.67 -0.75 4.35 4.08 1xxhJ1 LEU 220 HB2 -0.16 0.11 0.07 -0.04 1.64 1.62 1xxhJ1 LEU 220 HB3 -0.15 0.04 0.01 -0.04 1.64 1.50 1xxhJ1 LEU 220 HG -0.26 0.03 -0.04 -0.04 1.64 1.33 1xxhJ1 LEU 220 HD13 -0.19 0.01 -0.17 -0.04 0.93 0.54 1xxhJ1 LEU 220 HD23 -0.70 -0.04 0.05 -0.04 0.89 0.16 1xxhJ1 ALA 221 H -0.07 0.25 -0.36 -0.55 8.40 7.67 1xxhJ1 ALA 221 HA -0.08 0.05 0.41 -0.75 4.34 3.95 1xxhJ1 ALA 221 HB3 -0.03 0.06 0.13 -0.04 1.41 1.53 1xxhJ1 TYR 222 H 0.05 0.01 -0.92 -0.55 8.29 6.88 1xxhJ1 TYR 222 HA -0.03 0.14 0.68 -0.75 4.56 4.60 1xxhJ1 TYR 222 HB2 -0.05 0.11 0.02 -0.04 3.06 3.11 1xxhJ1 TYR 222 HB3 -0.05 0.09 -0.02 -0.04 2.98 2.96 1xxhJ1 TYR 222 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 1xxhJ1 TYR 222 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1xxhJ1 SER 223 H -0.08 0.07 -0.23 -0.55 8.46 7.67 1xxhJ1 SER 223 HA -0.02 0.06 0.49 -0.75 4.49 4.26 1xxhJ1 SER 223 HB2 -0.54 0.01 0.18 -0.04 3.95 3.55 1xxhJ1 SER 223 HB3 -0.51 -0.11 -0.25 -0.04 3.93 3.02 1xxhJ1 VAL 224 H -0.26 0.62 -0.01 -0.55 8.24 8.04 1xxhJ1 VAL 224 HA 0.14 0.03 0.25 -0.75 4.13 3.80 1xxhJ1 VAL 224 HB -0.09 0.03 0.02 -0.04 2.12 2.04 1xxhJ1 VAL 224 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 1xxhJ1 VAL 224 HG23 -0.23 0.02 -0.02 -0.04 0.95 0.68 1xxhJ1 PRO 225 HA 0.52 0.11 0.45 -0.51 4.44 5.01 1xxhJ1 PRO 225 HB2 0.06 0.00 -0.04 -0.04 2.28 2.27 1xxhJ1 PRO 225 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 1xxhJ1 PRO 225 HG2 -0.11 0.02 -0.01 -0.04 2.03 1.89 1xxhJ1 PRO 225 HG3 -0.04 0.14 0.08 -0.04 2.03 2.17 1xxhJ1 PRO 225 HD2 -0.06 -0.09 -0.68 -0.04 3.68 2.81 1xxhJ1 PRO 225 HD3 -0.06 0.08 -0.04 -0.04 3.65 3.59 1xxhJ1 SER 226 H -0.07 0.32 -0.23 -0.55 8.46 7.94 1xxhJ1 SER 226 HA -0.04 0.02 0.43 -0.75 4.49 4.15 1xxhJ1 SER 226 HB2 -0.11 -0.11 0.12 -0.04 3.95 3.81 1xxhJ1 SER 226 HB3 -0.35 0.04 0.18 -0.04 3.93 3.76 1xxhJ1 GLY 227 H 0.18 0.81 -0.30 -0.55 8.43 8.58 1xxhJ1 GLY 227 HA2 0.42 0.08 0.27 -0.51 4.01 4.26 1xxhJ1 GLY 227 HA3 0.15 0.11 0.62 -0.51 4.01 4.39 1xxhJ1 ASP 228 H 0.15 0.09 -0.45 -0.55 8.40 7.65 1xxhJ1 ASP 228 HA 0.23 0.07 0.59 -0.75 4.63 4.77 1xxhJ1 ASP 228 HB2 0.11 0.12 0.02 -0.04 2.71 2.92 1xxhJ1 ASP 228 HB3 0.13 0.01 0.15 -0.04 2.70 2.95 1xxhJ1 TRP 229 H 0.48 0.34 0.21 -0.55 7.97 8.46 1xxhJ1 TRP 229 HA 0.07 0.14 0.70 -0.75 4.62 4.78 1xxhJ1 TRP 229 HB2 0.08 0.06 0.04 -0.04 3.23 3.36 1xxhJ1 TRP 229 HB3 0.07 -0.03 0.09 -0.04 3.23 3.32 1xxhJ1 TRP 229 HD1 0.05 -0.04 -0.91 -0.04 7.22 6.28 1xxhJ1 TRP 229 HE1 0.06 0.15 -0.20 -0.04 10.20 10.17 1xxhJ1 TRP 229 HE3 0.07 -0.05 -0.04 -0.04 7.59 7.52 1xxhJ1 TRP 229 HZ2 0.06 0.08 -0.09 -0.04 7.44 7.46 1xxhJ1 TRP 229 HZ3 0.07 -0.01 -0.07 -0.04 7.13 7.08 1xxhJ1 TRP 229 HH2 0.06 0.02 -0.07 -0.04 7.19 7.15 1xxhJ1 TYR 230 H 0.34 0.15 -0.14 -0.55 8.29 8.09 1xxhJ1 TYR 230 HA 0.12 0.14 0.49 -0.75 4.56 4.56 1xxhJ1 TYR 230 HB2 0.08 0.04 0.05 -0.04 3.06 3.19 1xxhJ1 TYR 230 HB3 0.08 0.03 -0.01 -0.04 2.98 3.04 1xxhJ1 TYR 230 HD2 0.05 0.02 0.01 -0.04 7.15 7.19 1xxhJ1 TYR 230 HE2 0.03 -0.01 0.03 -0.04 6.85 6.86 1xxhJ1 SER 231 H 0.14 0.17 -0.63 -0.55 8.46 7.59 1xxhJ1 SER 231 HA -0.05 0.12 0.51 -0.75 4.49 4.31 1xxhJ1 SER 231 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 1xxhJ1 SER 231 HB3 0.11 0.04 0.02 -0.04 3.93 4.06 1xxhJ1 LEU 232 H 0.03 0.23 -0.27 -0.55 8.37 7.82 1xxhJ1 LEU 232 HA -0.03 -0.00 0.26 -0.75 4.35 3.83 1xxhJ1 LEU 232 HB2 0.07 0.18 -0.01 -0.04 1.64 1.83 1xxhJ1 LEU 232 HB3 -0.00 0.00 0.03 -0.04 1.64 1.63 1xxhJ1 LEU 232 HG -0.04 -0.07 0.06 -0.04 1.64 1.55 1xxhJ1 LEU 232 HD13 -0.20 0.02 0.01 -0.04 0.93 0.72 1xxhJ1 LEU 232 HD23 -0.11 -0.01 -0.28 -0.04 0.89 0.45 1xxhJ1 LEU 233 H -0.14 0.22 -1.19 -0.55 8.37 6.71 1xxhJ1 LEU 233 HA -0.03 0.05 0.38 -0.75 4.35 4.00 1xxhJ1 LEU 233 HB2 -0.26 -0.00 0.02 -0.04 1.64 1.36 1xxhJ1 LEU 233 HB3 -0.40 0.14 0.02 -0.04 1.64 1.36 1xxhJ1 LEU 233 HG -0.09 0.02 -0.21 -0.04 1.64 1.31 1xxhJ1 LEU 233 HD13 0.01 -0.04 0.09 -0.04 0.93 0.95 1xxhJ1 LEU 233 HD23 -0.09 -0.01 0.00 -0.04 0.89 0.75 1xxhJ1 ALA 234 H -0.08 0.45 -0.12 -0.55 8.40 8.10 1xxhJ1 ALA 234 HA -0.02 0.12 0.55 -0.75 4.34 4.23 1xxhJ1 ALA 234 HB3 -0.04 0.00 0.08 -0.04 1.41 1.42 1xxhJ1 ALA 235 H -0.02 0.10 -0.14 -0.55 8.40 7.79 1xxhJ1 ALA 235 HA 0.02 0.10 0.32 -0.75 4.34 4.02 1xxhJ1 ALA 235 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 1xxhJ1 LEU 236 H 0.02 0.04 -1.23 -0.55 8.37 6.64 1xxhJ1 LEU 236 HA 0.03 0.15 0.80 -0.75 4.35 4.57 1xxhJ1 LEU 236 HB2 0.03 -0.01 0.06 -0.04 1.64 1.67 1xxhJ1 LEU 236 HB3 0.03 -0.09 -0.09 -0.04 1.64 1.45 1xxhJ1 LEU 236 HG 0.02 0.11 -0.27 -0.04 1.64 1.45 1xxhJ1 LEU 236 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.79 1xxhJ1 LEU 236 HD23 0.03 0.07 -0.10 -0.04 0.89 0.85 1xxhJ1 ASN 237 H 0.02 0.37 0.07 -0.55 8.53 8.45 1xxhJ1 ASN 237 HA 0.04 -0.06 0.33 -0.75 4.76 4.32 1xxhJ1 ASN 237 HB2 0.01 0.00 0.21 -0.04 2.88 3.06 1xxhJ1 ASN 237 HB3 0.01 0.07 0.24 -0.04 2.79 3.08 1xxhJ1 ASN 237 HD21 0.01 -0.11 -0.00 -0.04 7.03 6.88 1xxhJ1 ASN 237 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1xxhJ1 HIS 238 H 0.08 0.26 0.34 -0.55 8.41 8.54 1xxhJ1 HIS 238 HA -0.00 0.06 0.47 -0.75 4.63 4.40 1xxhJ1 HIS 238 HB2 0.00 0.29 -0.50 -0.04 3.26 3.01 1xxhJ1 HIS 238 HB3 -0.01 0.01 -0.18 -0.04 3.20 2.98 1xxhJ1 HIS 238 HD2 0.02 0.11 0.00 -0.04 6.97 7.06 1xxhJ1 HIS 238 HE1 0.01 0.06 0.06 -0.04 7.75 7.84 1xxhJ1 GLU 239 H 0.08 0.15 0.19 -0.55 8.60 8.48 1xxhJ1 GLU 239 HA 0.04 0.18 0.74 -0.75 4.29 4.51 1xxhJ1 GLU 239 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.13 1xxhJ1 GLU 239 HB3 0.14 -0.00 0.09 -0.04 1.99 2.18 1xxhJ1 GLU 239 HG2 0.01 0.03 0.12 -0.04 2.34 2.46 1xxhJ1 GLU 239 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 1xxhJ1 GLN 240 H 0.64 0.05 -0.01 -0.55 8.47 8.61 1xxhJ1 GLN 240 HA -0.04 0.17 0.53 -0.75 4.36 4.27 1xxhJ1 GLN 240 HB2 -0.39 0.02 0.07 -0.04 2.15 1.81 1xxhJ1 GLN 240 HB3 -0.25 0.00 0.15 -0.04 2.02 1.89 1xxhJ1 GLN 240 HG2 0.05 -0.04 -0.01 -0.04 2.40 2.36 1xxhJ1 GLN 240 HG3 -0.06 0.01 0.02 -0.04 2.39 2.32 1xxhJ1 GLN 240 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 1xxhJ1 GLN 240 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 1xxhJ1 ALA 241 H 0.03 0.22 -1.01 -0.55 8.40 7.09 1xxhJ1 ALA 241 HA -0.06 0.11 0.28 -0.75 4.34 3.91 1xxhJ1 ALA 241 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1xxhJ1 PRO 242 HA -0.08 0.04 0.32 -0.51 4.44 4.22 1xxhJ1 PRO 242 HB2 -0.09 0.05 -0.00 -0.04 2.28 2.19 1xxhJ1 PRO 242 HB3 -0.06 0.14 0.09 -0.04 2.02 2.16 1xxhJ1 PRO 242 HG2 -0.11 -0.22 -0.07 -0.04 2.03 1.59 1xxhJ1 PRO 242 HG3 -0.05 0.15 0.05 -0.04 2.03 2.14 1xxhJ1 PRO 242 HD2 -0.04 0.06 -0.15 -0.04 3.68 3.51 1xxhJ1 PRO 242 HD3 -0.03 0.19 0.15 -0.04 3.65 3.92 1xxhJ1 ALA 243 H -0.21 0.12 -0.18 -0.55 8.40 7.59 1xxhJ1 ALA 243 HA -0.30 0.03 0.39 -0.75 4.34 3.70 1xxhJ1 ALA 243 HB3 -0.39 0.02 0.06 -0.04 1.41 1.06 1xxhJ1 ARG 244 H -0.48 0.59 -0.15 -0.55 8.46 7.86 1xxhJ1 ARG 244 HA -1.25 -0.05 0.49 -0.75 4.34 2.78 1xxhJ1 ARG 244 HB2 -0.21 0.10 0.22 -0.04 1.90 1.97 1xxhJ1 ARG 244 HB3 -0.07 -0.04 0.02 -0.04 1.80 1.67 1xxhJ1 ARG 244 HG2 -0.35 -0.09 -0.02 -0.04 1.67 1.17 1xxhJ1 ARG 244 HG3 -0.52 0.13 0.06 -0.04 1.67 1.29 1xxhJ1 ARG 244 HD2 -0.18 -0.11 -0.31 -0.04 3.22 2.57 1xxhJ1 ARG 244 HD3 -0.03 0.17 -0.06 -0.04 3.22 3.25 1xxhJ1 LEU 245 H -0.16 0.74 -0.01 -0.55 8.37 8.40 1xxhJ1 LEU 245 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1xxhJ1 LEU 245 HB2 -0.04 0.10 0.06 -0.04 1.64 1.71 1xxhJ1 LEU 245 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.50 1xxhJ1 LEU 245 HG 0.03 0.05 -0.04 -0.04 1.64 1.63 1xxhJ1 LEU 245 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1xxhJ1 LEU 245 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 1xxhJ1 HIS 246 H -0.07 0.68 -0.17 -0.55 8.41 8.30 1xxhJ1 HIS 246 HA -0.04 -0.04 0.27 -0.75 4.63 4.06 1xxhJ1 HIS 246 HB2 -0.14 0.01 0.08 -0.04 3.26 3.17 1xxhJ1 HIS 246 HB3 -0.31 0.33 0.17 -0.04 3.20 3.34 1xxhJ1 HIS 246 HD2 -0.02 0.05 -0.04 -0.04 6.97 6.92 1xxhJ1 HIS 246 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1xxhJ1 TRP 247 H -0.25 0.42 -0.23 -0.55 7.97 7.37 1xxhJ1 TRP 247 HA -0.26 -0.03 0.39 -0.75 4.62 3.96 1xxhJ1 TRP 247 HB2 -0.12 0.20 0.19 -0.04 3.23 3.46 1xxhJ1 TRP 247 HB3 -0.18 -0.10 0.02 -0.04 3.23 2.93 1xxhJ1 TRP 247 HD1 -0.15 -0.05 0.01 -0.04 7.22 6.99 1xxhJ1 TRP 247 HE1 -0.04 0.01 -0.02 -0.04 10.20 10.11 1xxhJ1 TRP 247 HE3 -0.14 0.05 0.07 -0.04 7.59 7.53 1xxhJ1 TRP 247 HZ2 -0.07 -0.02 -0.08 -0.04 7.44 7.23 1xxhJ1 TRP 247 HZ3 -0.15 0.04 -0.17 -0.04 7.13 6.81 1xxhJ1 TRP 247 HH2 -0.12 -0.08 -0.06 -0.04 7.19 6.90 1xxhJ1 LEU 248 H 0.11 0.54 -0.12 -0.55 8.37 8.35 1xxhJ1 LEU 248 HA 0.03 -0.08 0.33 -0.75 4.35 3.88 1xxhJ1 LEU 248 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 1xxhJ1 LEU 248 HB3 0.06 0.26 0.16 -0.04 1.64 2.07 1xxhJ1 LEU 248 HG 0.10 -0.02 -0.15 -0.04 1.64 1.52 1xxhJ1 LEU 248 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1xxhJ1 LEU 248 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1xxhJ1 ALA 249 H 0.01 0.44 -0.44 -0.55 8.40 7.86 1xxhJ1 ALA 249 HA 0.05 -0.03 0.42 -0.75 4.34 4.02 1xxhJ1 ALA 249 HB3 0.05 0.03 0.06 -0.04 1.41 1.50 1xxhJ1 THR 250 H -0.12 0.50 0.04 -0.55 8.28 8.15 1xxhJ1 THR 250 HA -0.02 -0.01 0.33 -0.75 4.39 3.94 1xxhJ1 THR 250 HB -0.04 -0.14 0.01 -0.04 4.32 4.11 1xxhJ1 THR 250 HG23 -0.23 0.05 0.04 -0.04 1.22 1.04 1xxhJ1 LEU 251 H -0.02 0.39 -0.26 -0.55 8.37 7.93 1xxhJ1 LEU 251 HA -0.02 -0.10 0.33 -0.75 4.35 3.81 1xxhJ1 LEU 251 HB2 -0.01 0.17 0.08 -0.04 1.64 1.84 1xxhJ1 LEU 251 HB3 -0.03 -0.06 -0.09 -0.04 1.64 1.43 1xxhJ1 LEU 251 HG -0.05 0.17 -0.01 -0.04 1.64 1.71 1xxhJ1 LEU 251 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.71 1xxhJ1 LEU 251 HD23 -0.07 -0.04 -0.05 -0.04 0.89 0.68 1xxhJ1 LEU 252 H 0.04 0.44 -0.12 -0.55 8.37 8.18 1xxhJ1 LEU 252 HA 0.08 -0.04 0.20 -0.75 4.35 3.84 1xxhJ1 LEU 252 HB2 0.08 0.23 0.20 -0.04 1.64 2.10 1xxhJ1 LEU 252 HB3 0.07 -0.02 0.12 -0.04 1.64 1.78 1xxhJ1 LEU 252 HG 0.13 -0.04 0.04 -0.04 1.64 1.73 1xxhJ1 LEU 252 HD13 0.21 -0.00 -0.02 -0.04 0.93 1.08 1xxhJ1 LEU 252 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1xxhJ1 ASP 254 HA 0.03 -0.10 0.37 -0.75 4.63 4.17 1xxhJ1 ASP 254 HB2 0.01 0.17 0.12 -0.04 2.71 2.96 1xxhJ1 ASP 254 HB3 0.01 -0.09 -0.03 -0.04 2.70 2.54 1xxhJ1 ALA 255 H 0.04 0.81 -0.77 -0.55 8.40 7.93 1xxhJ1 ALA 255 HA 0.02 0.06 0.47 -0.75 4.34 4.15 1xxhJ1 ALA 255 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1xxhJ1 LEU 256 H 0.10 0.82 0.31 -0.55 8.37 9.05 1xxhJ1 LEU 256 HA 0.23 0.02 0.39 -0.75 4.35 4.23 1xxhJ1 LEU 256 HB2 0.09 0.18 0.11 -0.04 1.64 1.98 1xxhJ1 LEU 256 HB3 0.09 -0.00 -0.10 -0.04 1.64 1.59 1xxhJ1 LEU 256 HG 0.09 -0.03 0.11 -0.04 1.64 1.77 1xxhJ1 LEU 256 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1xxhJ1 LEU 256 HD23 0.17 -0.01 0.01 -0.04 0.89 1.01 1xxhJ1 LYS 257 H 0.08 0.19 -0.60 -0.55 8.42 7.54 1xxhJ1 LYS 257 HA 0.11 0.02 0.42 -0.75 4.32 4.11 1xxhJ1 LYS 257 HB2 0.04 0.28 0.16 -0.04 1.87 2.32 1xxhJ1 LYS 257 HB3 0.04 -0.10 -0.03 -0.04 1.79 1.66 1xxhJ1 LYS 257 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 1xxhJ1 LYS 257 HG3 0.04 0.02 -0.04 -0.04 1.46 1.43 1xxhJ1 LYS 257 HD2 0.02 0.01 0.13 -0.04 1.69 1.81 1xxhJ1 LYS 257 HD3 0.02 0.06 0.07 -0.04 1.68 1.79 1xxhJ1 LYS 257 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 1xxhJ1 LYS 257 HE3 0.02 0.05 -0.00 -0.04 2.99 3.01 1xxhJ1 ARG 258 H 0.06 0.62 -0.07 -0.55 8.46 8.52 1xxhJ1 ARG 258 HA 0.02 -0.03 0.49 -0.75 4.34 4.07 1xxhJ1 ARG 258 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 1xxhJ1 ARG 258 HB3 -0.04 0.19 0.16 -0.04 1.80 2.07 1xxhJ1 ARG 258 HG2 -0.08 -0.00 -0.00 -0.04 1.67 1.55 1xxhJ1 ARG 258 HG3 -0.03 -0.05 0.11 -0.04 1.67 1.66 1xxhJ1 ARG 258 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1xxhJ1 ARG 258 HD3 -0.04 0.08 -0.13 -0.04 3.22 3.08 1xxhJ1 HIS 259 H 0.16 0.33 -0.44 -0.55 8.41 7.92 1xxhJ1 HIS 259 HA -0.04 0.08 0.55 -0.75 4.63 4.47 1xxhJ1 HIS 259 HB2 0.01 0.16 0.19 -0.04 3.26 3.59 1xxhJ1 HIS 259 HB3 -0.21 -0.08 0.03 -0.04 3.20 2.90 1xxhJ1 HIS 259 HD2 0.03 -0.06 -0.09 -0.04 6.97 6.80 1xxhJ1 HIS 259 HE1 -0.01 -0.05 0.12 -0.04 7.75 7.77 1xxhJ1 HIS 260 H 0.20 0.32 -0.34 -0.55 8.41 8.05 1xxhJ1 HIS 260 HA 0.05 0.14 0.75 -0.75 4.63 4.81 1xxhJ1 HIS 260 HB2 0.03 0.08 0.11 -0.04 3.26 3.45 1xxhJ1 HIS 260 HB3 0.02 -0.06 0.16 -0.04 3.20 3.28 1xxhJ1 HIS 260 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 1xxhJ1 HIS 260 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.66 1xxhJ1 GLY 261 H 0.05 0.28 -0.56 -0.55 8.43 7.64 1xxhJ1 GLY 261 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 1xxhJ1 GLY 261 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 1xxhJ1 ALA 262 H 0.06 0.36 -0.10 -0.55 8.40 8.18 1xxhJ1 ALA 262 HA 0.03 0.07 0.58 -0.75 4.34 4.27 1xxhJ1 ALA 262 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.35 1xxhJ1 ALA 263 H 0.01 0.07 0.14 -0.55 8.40 8.09 1xxhJ1 ALA 263 HA 0.01 0.23 0.75 -0.75 4.34 4.58 1xxhJ1 ALA 263 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1xxhJ1 GLN 264 H 0.01 0.07 -0.01 -0.55 8.47 7.99 1xxhJ1 GLN 264 HA 0.00 0.18 0.97 -0.75 4.36 4.76 1xxhJ1 GLN 264 HB2 0.00 -0.03 0.13 -0.04 2.15 2.22 1xxhJ1 GLN 264 HB3 0.00 0.03 -0.07 -0.04 2.02 1.94 1xxhJ1 GLN 264 HG2 0.00 -0.05 -0.17 -0.04 2.40 2.14 1xxhJ1 GLN 264 HG3 -0.00 0.00 -0.02 -0.04 2.39 2.33 1xxhJ1 GLN 264 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1xxhJ1 GLN 264 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1xxhJ1 VAL 265 H 0.00 0.23 0.09 -0.55 8.24 8.01 1xxhJ1 VAL 265 HA 0.01 0.21 0.90 -0.75 4.13 4.49 1xxhJ1 VAL 265 HB 0.00 -0.01 -0.03 -0.04 2.12 2.05 1xxhJ1 VAL 265 HG13 -0.00 -0.03 -0.34 -0.04 0.97 0.56 1xxhJ1 VAL 265 HG23 0.00 0.04 -0.24 -0.04 0.95 0.71 1xxhJ1 THR 266 H 0.01 0.25 0.10 -0.55 8.28 8.09 1xxhJ1 THR 266 HA 0.01 0.10 0.44 -0.75 4.39 4.18 1xxhJ1 THR 266 HB 0.00 0.03 0.09 -0.04 4.32 4.39 1xxhJ1 THR 266 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 1xxhJ1 ASN 267 H -0.01 0.17 -0.13 -0.55 8.53 8.02 1xxhJ1 ASN 267 HA -0.01 0.17 0.63 -0.75 4.76 4.79 1xxhJ1 ASN 267 HB2 -0.04 0.05 0.06 -0.04 2.88 2.91 1xxhJ1 ASN 267 HB3 -0.07 -0.06 0.08 -0.04 2.79 2.70 1xxhJ1 ASN 267 HD21 -0.04 -0.03 -0.29 -0.04 7.03 6.63 1xxhJ1 ASN 267 HD22 -0.03 0.10 -0.25 -0.04 7.74 7.52 1xxhJ1 VAL 268 H 0.02 0.53 -0.30 -0.55 8.24 7.95 1xxhJ1 VAL 268 HA 0.00 0.04 0.24 -0.75 4.13 3.65 1xxhJ1 VAL 268 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 1xxhJ1 VAL 268 HG13 0.01 0.04 -0.01 -0.04 0.97 0.98 1xxhJ1 VAL 268 HG23 0.03 0.01 -0.12 -0.04 0.95 0.84 1xxhJ1 ASP 269 H 0.02 -0.01 -0.83 -0.55 8.40 7.03 1xxhJ1 ASP 269 HA 0.07 -0.00 0.20 -0.75 4.63 4.13 1xxhJ1 ASP 269 HB2 0.14 0.02 -0.02 -0.04 2.71 2.81 1xxhJ1 ASP 269 HB3 -0.03 -0.00 -0.07 -0.04 2.70 2.56 1xxhJ1 VAL 270 H -0.02 0.38 -0.37 -0.55 8.24 7.67 1xxhJ1 VAL 270 HA -0.02 0.19 0.68 -0.75 4.13 4.22 1xxhJ1 VAL 270 HB -0.05 -0.11 0.16 -0.04 2.12 2.08 1xxhJ1 VAL 270 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 1xxhJ1 VAL 270 HG23 -0.08 -0.01 -0.01 -0.04 0.95 0.80 1xxhJ1 PRO 271 HA -0.02 0.07 0.35 -0.51 4.44 4.33 1xxhJ1 PRO 271 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.24 1xxhJ1 PRO 271 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1xxhJ1 PRO 271 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 1xxhJ1 PRO 271 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1xxhJ1 PRO 271 HD2 -0.01 0.14 -0.03 -0.04 3.68 3.74 1xxhJ1 PRO 271 HD3 -0.00 0.54 -0.03 -0.04 3.65 4.11 1xxhJ1 GLY 272 H -0.03 0.14 -0.41 -0.55 8.43 7.58 1xxhJ1 GLY 272 HA2 -0.03 0.09 0.42 -0.51 4.01 3.98 1xxhJ1 GLY 272 HA3 -0.03 0.07 0.27 -0.51 4.01 3.81 1xxhJ1 LEU 273 H -0.04 0.64 -0.21 -0.55 8.37 8.22 1xxhJ1 LEU 273 HA -0.07 0.11 0.67 -0.75 4.35 4.31 1xxhJ1 LEU 273 HB2 -0.06 -0.01 0.08 -0.04 1.64 1.61 1xxhJ1 LEU 273 HB3 -0.06 0.16 0.13 -0.04 1.64 1.83 1xxhJ1 LEU 273 HG -0.07 0.01 -0.26 -0.04 1.64 1.28 1xxhJ1 LEU 273 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.78 1xxhJ1 LEU 273 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.75 1xxhJ1 VAL 274 H -0.04 0.25 -0.07 -0.55 8.24 7.83 1xxhJ1 VAL 274 HA -0.02 0.10 0.36 -0.75 4.13 3.82 1xxhJ1 VAL 274 HB -0.01 0.04 -0.08 -0.04 2.12 2.03 1xxhJ1 VAL 274 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 1xxhJ1 VAL 274 HG23 -0.02 0.07 -0.16 -0.04 0.95 0.80 1xxhJ1 ALA 275 H -0.04 0.15 -0.55 -0.55 8.40 7.41 1xxhJ1 ALA 275 HA -0.05 0.15 0.48 -0.75 4.34 4.16 1xxhJ1 ALA 275 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1xxhJ1 GLU 276 H -0.08 0.39 0.03 -0.55 8.60 8.40 1xxhJ1 GLU 276 HA -0.15 0.02 0.37 -0.75 4.29 3.78 1xxhJ1 GLU 276 HB2 -0.12 0.04 0.19 -0.04 2.09 2.15 1xxhJ1 GLU 276 HB3 -0.14 0.03 0.15 -0.04 1.99 1.99 1xxhJ1 GLU 276 HG2 -0.52 0.01 -0.18 -0.04 2.34 1.61 1xxhJ1 GLU 276 HG3 -0.42 -0.02 0.04 -0.04 2.34 1.90 1xxhJ1 LEU 277 H -0.07 0.39 -0.41 -0.55 8.37 7.73 1xxhJ1 LEU 277 HA 0.02 -0.01 0.25 -0.75 4.35 3.85 1xxhJ1 LEU 277 HB2 -0.04 0.39 0.14 -0.04 1.64 2.09 1xxhJ1 LEU 277 HB3 0.00 0.02 -0.04 -0.04 1.64 1.58 1xxhJ1 LEU 277 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 1xxhJ1 LEU 277 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 1xxhJ1 LEU 277 HD23 0.14 -0.00 -0.17 -0.04 0.89 0.82 1xxhJ1 ALA 278 H -0.02 0.30 -0.45 -0.55 8.40 7.68 1xxhJ1 ALA 278 HA 0.07 -0.03 0.38 -0.75 4.34 4.00 1xxhJ1 ALA 278 HB3 -0.16 0.01 0.15 -0.04 1.41 1.36 1xxhJ1 ASN 279 H -0.03 0.44 -0.22 -0.55 8.53 8.18 1xxhJ1 ASN 279 HA 0.02 0.04 0.51 -0.75 4.76 4.58 1xxhJ1 ASN 279 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 1xxhJ1 ASN 279 HB3 0.09 -0.07 -0.00 -0.04 2.79 2.76 1xxhJ1 ASN 279 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1xxhJ1 ASN 279 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1xxhJ1 HIS 280 H 0.12 0.65 0.06 -0.55 8.41 8.70 1xxhJ1 HIS 280 HA 0.05 0.00 0.38 -0.75 4.63 4.31 1xxhJ1 HIS 280 HB2 0.09 0.02 -0.02 -0.04 3.26 3.31 1xxhJ1 HIS 280 HB3 0.10 0.03 0.07 -0.04 3.20 3.36 1xxhJ1 HIS 280 HD2 0.03 -0.05 -0.13 -0.04 6.97 6.77 1xxhJ1 HIS 280 HE1 0.01 -0.06 0.03 -0.04 7.75 7.68 1xxhJ1 LEU 281 H 0.19 0.32 -0.78 -0.55 8.37 7.55 1xxhJ1 LEU 281 HA 0.11 0.11 0.88 -0.75 4.35 4.70 1xxhJ1 LEU 281 HB2 0.19 0.12 -0.03 -0.04 1.64 1.88 1xxhJ1 LEU 281 HB3 0.12 -0.14 -0.04 -0.04 1.64 1.53 1xxhJ1 LEU 281 HG 0.29 0.00 -0.30 -0.04 1.64 1.59 1xxhJ1 LEU 281 HD13 0.34 -0.03 -0.12 -0.04 0.93 1.07 1xxhJ1 LEU 281 HD23 0.14 0.12 -0.00 -0.04 0.89 1.11 1xxhJ1 SER 282 H 0.04 0.09 0.18 -0.55 8.46 8.22 1xxhJ1 SER 282 HA -0.04 0.33 0.73 -0.75 4.49 4.75 1xxhJ1 SER 282 HB2 -0.04 -0.10 0.17 -0.04 3.95 3.94 1xxhJ1 SER 282 HB3 -0.08 -0.04 0.16 -0.04 3.93 3.93 1xxhJ1 PRO 283 HA -0.22 0.10 0.43 -0.51 4.44 4.24 1xxhJ1 PRO 283 HB2 -0.14 0.03 0.04 -0.04 2.28 2.17 1xxhJ1 PRO 283 HB3 -0.49 0.11 0.17 -0.04 2.02 1.77 1xxhJ1 PRO 283 HG2 -0.16 -0.06 0.11 -0.04 2.03 1.87 1xxhJ1 PRO 283 HG3 -0.24 0.10 0.11 -0.04 2.03 1.96 1xxhJ1 PRO 283 HD2 -0.21 0.07 0.29 -0.04 3.68 3.78 1xxhJ1 PRO 283 HD3 -0.81 0.27 0.28 -0.04 3.65 3.34 1xxhJ1 SER 284 H -0.11 0.10 -0.28 -0.55 8.46 7.62 1xxhJ1 SER 284 HA -0.06 0.13 0.61 -0.75 4.49 4.42 1xxhJ1 SER 284 HB2 -0.07 0.05 0.06 -0.04 3.95 3.96 1xxhJ1 SER 284 HB3 -0.06 0.01 0.06 -0.04 3.93 3.90 1xxhJ1 ARG 285 H -0.06 0.04 -0.26 -0.55 8.46 7.63 1xxhJ1 ARG 285 HA -0.07 0.11 0.44 -0.75 4.34 4.07 1xxhJ1 ARG 285 HB2 -0.02 -0.17 0.24 -0.04 1.90 1.90 1xxhJ1 ARG 285 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 1xxhJ1 ARG 285 HG2 -0.01 0.03 0.00 -0.04 1.67 1.66 1xxhJ1 ARG 285 HG3 -0.03 0.04 0.00 -0.04 1.67 1.64 1xxhJ1 ARG 285 HD2 -0.01 -0.17 0.11 -0.04 3.22 3.11 1xxhJ1 ARG 285 HD3 0.00 0.11 0.12 -0.04 3.22 3.40 1xxhJ1 LEU 286 H 0.00 0.69 -0.05 -0.55 8.37 8.46 1xxhJ1 LEU 286 HA 0.09 0.02 0.35 -0.75 4.35 4.05 1xxhJ1 LEU 286 HB2 0.05 0.02 0.08 -0.04 1.64 1.74 1xxhJ1 LEU 286 HB3 0.09 -0.02 -0.00 -0.04 1.64 1.67 1xxhJ1 LEU 286 HG 0.09 0.14 -0.23 -0.04 1.64 1.60 1xxhJ1 LEU 286 HD13 0.22 0.01 -0.17 -0.04 0.93 0.95 1xxhJ1 LEU 286 HD23 0.17 0.02 -0.10 -0.04 0.89 0.94 1xxhJ1 GLN 287 H -0.01 0.37 -0.24 -0.55 8.47 8.05 1xxhJ1 GLN 287 HA 0.01 -0.03 0.30 -0.75 4.36 3.88 1xxhJ1 GLN 287 HB2 -0.05 0.10 0.14 -0.04 2.15 2.30 1xxhJ1 GLN 287 HB3 -0.04 -0.03 -0.03 -0.04 2.02 1.89 1xxhJ1 GLN 287 HG2 0.01 0.11 0.18 -0.04 2.40 2.65 1xxhJ1 GLN 287 HG3 -0.01 -0.04 0.09 -0.04 2.39 2.39 1xxhJ1 GLN 287 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1xxhJ1 GLN 287 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 1xxhJ1 ALA 288 H -0.11 0.42 -0.34 -0.55 8.40 7.82 1xxhJ1 ALA 288 HA -0.19 -0.01 0.34 -0.75 4.34 3.73 1xxhJ1 ALA 288 HB3 -0.50 0.04 0.13 -0.04 1.41 1.04 1xxhJ1 ILE 289 H -0.06 0.43 -0.03 -0.55 8.25 8.04 1xxhJ1 ILE 289 HA 0.12 -0.02 0.35 -0.75 4.18 3.87 1xxhJ1 ILE 289 HB 0.11 0.07 0.15 -0.04 1.89 2.19 1xxhJ1 ILE 289 HG12 0.04 -0.05 0.06 -0.04 1.49 1.49 1xxhJ1 ILE 289 HG13 -0.01 0.20 0.14 -0.04 1.21 1.50 1xxhJ1 ILE 289 HG23 0.24 -0.03 -0.14 -0.04 0.93 0.96 1xxhJ1 ILE 289 HD13 -0.29 -0.01 -0.04 -0.04 0.88 0.50 1xxhJ1 LEU 290 H 0.07 0.63 -0.07 -0.55 8.37 8.46 1xxhJ1 LEU 290 HA 0.09 -0.04 0.31 -0.75 4.35 3.95 1xxhJ1 LEU 290 HB2 0.06 0.10 0.02 -0.04 1.64 1.78 1xxhJ1 LEU 290 HB3 0.04 0.09 0.03 -0.04 1.64 1.76 1xxhJ1 LEU 290 HG 0.06 0.00 0.05 -0.04 1.64 1.72 1xxhJ1 LEU 290 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1xxhJ1 LEU 290 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 1xxhJ1 GLY 291 H 0.05 0.58 -0.31 -0.55 8.43 8.21 1xxhJ1 GLY 291 HA2 0.07 -0.05 0.39 -0.51 4.01 3.91 1xxhJ1 GLY 291 HA3 0.17 0.08 0.31 -0.51 4.01 4.06 1xxhJ1 ASP 292 H 0.13 0.51 0.09 -0.55 8.40 8.58 1xxhJ1 ASP 292 HA 0.22 -0.06 0.34 -0.75 4.63 4.37 1xxhJ1 ASP 292 HB2 0.19 0.13 0.13 -0.04 2.71 3.11 1xxhJ1 ASP 292 HB3 0.16 -0.06 -0.04 -0.04 2.70 2.72 1xxhJ1 VAL 293 H 0.13 0.84 -0.29 -0.55 8.24 8.38 1xxhJ1 VAL 293 HA 0.11 -0.06 0.30 -0.75 4.13 3.73 1xxhJ1 VAL 293 HB 0.09 0.22 0.11 -0.04 2.12 2.50 1xxhJ1 VAL 293 HG13 0.08 -0.03 -0.22 -0.04 0.97 0.76 1xxhJ1 VAL 293 HG23 0.16 0.05 -0.16 -0.04 0.95 0.96 1xxhJ1 CYS 294 H 0.04 0.69 0.03 -0.55 8.50 8.72 1xxhJ1 CYS 294 HA -0.00 -0.06 0.37 -0.75 4.58 4.12 1xxhJ1 CYS 294 HB2 -0.22 0.09 0.20 -0.04 2.97 3.01 1xxhJ1 CYS 294 HB3 -0.13 -0.09 0.03 -0.04 2.97 2.74 1xxhJ1 HIS 295 H -0.01 0.86 -0.01 -0.55 8.41 8.71 1xxhJ1 HIS 295 HA 0.03 -0.04 0.34 -0.75 4.63 4.21 1xxhJ1 HIS 295 HB2 0.05 0.06 0.05 -0.04 3.26 3.39 1xxhJ1 HIS 295 HB3 0.04 -0.07 -0.02 -0.04 3.20 3.11 1xxhJ1 HIS 295 HD2 0.04 -0.03 -0.02 -0.04 6.97 6.92 1xxhJ1 HIS 295 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 1xxhJ1 ILE 296 H 0.13 0.83 -0.17 -0.55 8.25 8.48 1xxhJ1 ILE 296 HA 0.07 -0.03 0.49 -0.75 4.18 3.96 1xxhJ1 ILE 296 HB 0.09 0.30 0.18 -0.04 1.89 2.42 1xxhJ1 ILE 296 HG12 0.07 0.02 0.07 -0.04 1.49 1.60 1xxhJ1 ILE 296 HG13 0.05 -0.08 0.06 -0.04 1.21 1.20 1xxhJ1 ILE 296 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.75 1xxhJ1 ILE 296 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 1xxhJ1 ARG 297 H 0.04 0.70 -0.00 -0.55 8.46 8.65 1xxhJ1 ARG 297 HA 0.01 -0.08 0.36 -0.75 4.34 3.88 1xxhJ1 ARG 297 HB2 0.01 0.02 0.08 -0.04 1.90 1.98 1xxhJ1 ARG 297 HB3 -0.01 0.17 0.22 -0.04 1.80 2.14 1xxhJ1 ARG 297 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.42 1xxhJ1 ARG 297 HG3 -0.04 -0.11 0.05 -0.04 1.67 1.53 1xxhJ1 ARG 297 HD2 -0.03 0.07 0.01 -0.04 3.22 3.23 1xxhJ1 ARG 297 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1xxhJ1 GLU 298 H 0.00 0.61 -0.08 -0.55 8.60 8.58 1xxhJ1 GLU 298 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 1xxhJ1 GLU 298 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.06 1xxhJ1 GLU 298 HB3 0.02 0.14 0.10 -0.04 1.99 2.21 1xxhJ1 GLU 298 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1xxhJ1 GLU 298 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.21 1xxhJ1 GLN 299 H 0.03 0.33 -0.36 -0.55 8.47 7.93 1xxhJ1 GLN 299 HA 0.02 -0.07 0.41 -0.75 4.36 3.97 1xxhJ1 GLN 299 HB2 0.03 0.06 0.07 -0.04 2.15 2.27 1xxhJ1 GLN 299 HB3 0.03 -0.15 0.06 -0.04 2.02 1.91 1xxhJ1 GLN 299 HG2 0.06 -0.03 0.11 -0.04 2.40 2.49 1xxhJ1 GLN 299 HG3 0.06 0.12 0.34 -0.04 2.39 2.87 1xxhJ1 GLN 299 HE21 0.03 -0.07 -0.02 -0.04 6.97 6.86 1xxhJ1 GLN 299 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1xxhJ1 LEU 300 H 0.01 0.48 -0.17 -0.55 8.37 8.14 1xxhJ1 LEU 300 HA 0.01 -0.10 0.25 -0.75 4.35 3.76 1xxhJ1 LEU 300 HB2 -0.00 0.36 0.25 -0.04 1.64 2.20 1xxhJ1 LEU 300 HB3 -0.00 -0.10 0.16 -0.04 1.64 1.66 1xxhJ1 LEU 300 HG 0.02 0.09 -0.01 -0.04 1.64 1.69 1xxhJ1 LEU 300 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 1xxhJ1 LEU 300 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1xxhJ1 SER 302 HA -0.00 -0.14 0.34 -0.75 4.49 3.93 1xxhJ1 SER 302 HB2 0.00 -0.15 0.01 -0.04 3.95 3.77 1xxhJ1 SER 302 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 1xxhJ1 VAL 303 H 0.01 0.74 0.02 -0.55 8.24 8.45 1xxhJ1 VAL 303 HA 0.01 -0.08 0.53 -0.75 4.13 3.83 1xxhJ1 VAL 303 HB 0.01 0.08 0.03 -0.04 2.12 2.20 1xxhJ1 VAL 303 HG13 0.01 -0.07 -0.18 -0.04 0.97 0.69 1xxhJ1 VAL 303 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1xxhJ1 THR 304 H 0.00 0.04 0.18 -0.55 8.28 7.95 1xxhJ1 THR 304 HA 0.00 0.10 0.35 -0.75 4.39 4.09 1xxhJ1 THR 304 HB 0.00 -0.13 0.19 -0.04 4.32 4.34 1xxhJ1 THR 304 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1xxhJ1 GLY 305 H 0.00 0.04 -0.03 -0.55 8.43 7.90 1xxhJ1 GLY 305 HA2 0.00 0.31 1.04 -0.51 4.01 4.84 1xxhJ1 GLY 305 HA3 0.00 -0.06 0.36 -0.51 4.01 3.80 1xxhJ1 ILE 306 H 0.01 0.40 -0.06 -0.55 8.25 8.05 1xxhJ1 ILE 306 HA 0.01 0.08 0.56 -0.75 4.18 4.07 1xxhJ1 ILE 306 HB 0.01 0.02 -0.16 -0.04 1.89 1.72 1xxhJ1 ILE 306 HG12 0.01 -0.11 -0.18 -0.04 1.49 1.17 1xxhJ1 ILE 306 HG13 0.01 0.26 -0.13 -0.04 1.21 1.30 1xxhJ1 ILE 306 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.82 1xxhJ1 ILE 306 HD13 0.01 0.01 -0.20 -0.04 0.88 0.67 1xxhJ1 ASN 307 H 0.01 0.15 0.09 -0.55 8.53 8.23 1xxhJ1 ASN 307 HA 0.01 0.18 0.69 -0.75 4.76 4.88 1xxhJ1 ASN 307 HB2 0.01 0.13 0.13 -0.04 2.88 3.10 1xxhJ1 ASN 307 HB3 0.01 -0.06 0.26 -0.04 2.79 2.96 1xxhJ1 ASN 307 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1xxhJ1 ASN 307 HD22 0.01 0.09 0.05 -0.04 7.74 7.85 1xxhJ1 ARG 308 H 0.01 0.39 0.09 -0.55 8.46 8.40 1xxhJ1 ARG 308 HA 0.02 0.10 0.24 -0.75 4.34 3.94 1xxhJ1 ARG 308 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 1xxhJ1 ARG 308 HB3 0.01 0.13 0.15 -0.04 1.80 2.05 1xxhJ1 ARG 308 HG2 0.01 -0.11 0.09 -0.04 1.67 1.62 1xxhJ1 ARG 308 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.51 1xxhJ1 ARG 308 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.04 1xxhJ1 ARG 308 HD3 0.01 0.17 -0.01 -0.04 3.22 3.35 1xxhJ1 GLU 309 H 0.02 0.05 -0.33 -0.55 8.60 7.80 1xxhJ1 GLU 309 HA 0.03 0.10 0.40 -0.75 4.29 4.07 1xxhJ1 GLU 309 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 1xxhJ1 GLU 309 HB3 0.02 -0.09 0.12 -0.04 1.99 1.99 1xxhJ1 GLU 309 HG2 0.05 -0.00 -0.25 -0.04 2.34 2.10 1xxhJ1 GLU 309 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 1xxhJ1 LEU 310 H 0.03 0.09 -0.00 -0.55 8.37 7.94 1xxhJ1 LEU 310 HA 0.04 0.04 0.40 -0.75 4.35 4.08 1xxhJ1 LEU 310 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 1xxhJ1 LEU 310 HB3 0.02 0.00 0.20 -0.04 1.64 1.82 1xxhJ1 LEU 310 HG 0.02 0.00 0.04 -0.04 1.64 1.66 1xxhJ1 LEU 310 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1xxhJ1 LEU 310 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1xxhJ1 LEU 311 H 0.03 0.45 -0.06 -0.55 8.37 8.24 1xxhJ1 LEU 311 HA 0.03 -0.01 0.27 -0.75 4.35 3.89 1xxhJ1 LEU 311 HB2 0.02 -0.08 -0.01 -0.04 1.64 1.54 1xxhJ1 LEU 311 HB3 0.03 0.09 -0.13 -0.04 1.64 1.59 1xxhJ1 LEU 311 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 1xxhJ1 LEU 311 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1xxhJ1 LEU 311 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 1xxhJ1 ILE 312 H 0.05 0.39 -0.62 -0.55 8.25 7.52 1xxhJ1 ILE 312 HA 0.06 0.11 0.79 -0.75 4.18 4.39 1xxhJ1 ILE 312 HB 0.05 0.11 0.21 -0.04 1.89 2.22 1xxhJ1 ILE 312 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 1xxhJ1 ILE 312 HG13 0.04 0.12 -0.00 -0.04 1.21 1.33 1xxhJ1 ILE 312 HG23 0.06 -0.04 -0.12 -0.04 0.93 0.79 1xxhJ1 ILE 312 HD13 0.03 -0.05 -0.11 -0.04 0.88 0.71 1xxhJ1 THR 313 H 0.08 0.76 0.27 -0.55 8.28 8.84 1xxhJ1 THR 313 HA 0.22 -0.02 0.43 -0.75 4.39 4.27 1xxhJ1 THR 313 HB 0.10 0.05 0.17 -0.04 4.32 4.60 1xxhJ1 THR 313 HG23 0.30 -0.02 -0.02 -0.04 1.22 1.44 1xxhJ1 ASP 314 H 0.06 0.72 -0.13 -0.55 8.40 8.50 1xxhJ1 ASP 314 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 1xxhJ1 ASP 314 HB2 0.02 -0.04 -0.02 -0.04 2.71 2.63 1xxhJ1 ASP 314 HB3 0.03 0.08 -0.03 -0.04 2.70 2.73 1xxhJ1 LEU 315 H 0.06 0.25 -0.39 -0.55 8.37 7.75 1xxhJ1 LEU 315 HA 0.06 0.02 0.29 -0.75 4.35 3.96 1xxhJ1 LEU 315 HB2 0.08 0.16 0.18 -0.04 1.64 2.02 1xxhJ1 LEU 315 HB3 0.10 0.01 0.15 -0.04 1.64 1.86 1xxhJ1 LEU 315 HG 0.10 -0.00 -0.11 -0.04 1.64 1.59 1xxhJ1 LEU 315 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1xxhJ1 LEU 315 HD23 0.14 -0.02 -0.25 -0.04 0.89 0.72 1xxhJ1 LEU 316 H 0.12 0.59 -0.07 -0.55 8.37 8.47 1xxhJ1 LEU 316 HA 0.19 -0.00 0.25 -0.75 4.35 4.03 1xxhJ1 LEU 316 HB2 0.23 0.06 0.14 -0.04 1.64 2.03 1xxhJ1 LEU 316 HB3 0.28 -0.11 -0.21 -0.04 1.64 1.55 1xxhJ1 LEU 316 HG 0.15 0.16 -0.01 -0.04 1.64 1.90 1xxhJ1 LEU 316 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 1xxhJ1 LEU 316 HD23 0.26 0.04 -0.04 -0.04 0.89 1.10 1xxhJ1 LEU 317 H 0.09 0.68 -0.04 -0.55 8.37 8.55 1xxhJ1 LEU 317 HA -0.02 -0.09 0.39 -0.75 4.35 3.87 1xxhJ1 LEU 317 HB2 -0.08 -0.07 0.11 -0.04 1.64 1.55 1xxhJ1 LEU 317 HB3 -0.03 0.17 0.18 -0.04 1.64 1.92 1xxhJ1 LEU 317 HG -0.10 -0.06 -0.03 -0.04 1.64 1.42 1xxhJ1 LEU 317 HD13 -0.10 0.05 -0.14 -0.04 0.93 0.69 1xxhJ1 LEU 317 HD23 -0.12 -0.02 -0.09 -0.04 0.89 0.62 1xxhJ1 ARG 318 H -0.06 0.69 -0.14 -0.55 8.46 8.40 1xxhJ1 ARG 318 HA -0.21 -0.09 0.33 -0.75 4.34 3.62 1xxhJ1 ARG 318 HB2 -0.09 -0.04 0.12 -0.04 1.90 1.85 1xxhJ1 ARG 318 HB3 -0.08 0.23 0.14 -0.04 1.80 2.05 1xxhJ1 ARG 318 HG2 -0.72 -0.01 -0.04 -0.04 1.67 0.86 1xxhJ1 ARG 318 HG3 -0.22 -0.06 0.06 -0.04 1.67 1.40 1xxhJ1 ARG 318 HD2 0.09 0.01 -0.05 -0.04 3.22 3.23 1xxhJ1 ARG 318 HD3 0.15 -0.04 -0.02 -0.04 3.22 3.27 1xxhJ1 ILE 319 H -0.12 0.66 -0.52 -0.55 8.25 7.72 1xxhJ1 ILE 319 HA -0.20 -0.01 0.47 -0.75 4.18 3.69 1xxhJ1 ILE 319 HB -0.23 0.05 0.23 -0.04 1.89 1.90 1xxhJ1 ILE 319 HG12 0.03 -0.08 -0.06 -0.04 1.49 1.33 1xxhJ1 ILE 319 HG13 0.02 0.42 -0.06 -0.04 1.21 1.56 1xxhJ1 ILE 319 HG23 -1.07 -0.03 -0.11 -0.04 0.93 -0.32 1xxhJ1 ILE 319 HD13 0.34 -0.05 -0.09 -0.04 0.88 1.04 1xxhJ1 GLU 320 H -0.21 0.30 0.14 -0.55 8.60 8.28 1xxhJ1 GLU 320 HA -0.31 0.06 0.41 -0.75 4.29 3.69 1xxhJ1 GLU 320 HB2 -0.07 0.05 0.14 -0.04 2.09 2.17 1xxhJ1 GLU 320 HB3 -0.07 -0.00 0.08 -0.04 1.99 1.96 1xxhJ1 GLU 320 HG2 0.03 -0.00 0.13 -0.04 2.34 2.46 1xxhJ1 GLU 320 HG3 -0.13 0.04 0.20 -0.04 2.34 2.41 1xxhJ1 HIS 321 H -0.11 0.30 -0.46 -0.55 8.41 7.60 1xxhJ1 HIS 321 HA -0.12 -0.02 0.34 -0.75 4.63 4.08 1xxhJ1 HIS 321 HB2 -0.18 -0.06 0.04 -0.04 3.26 3.02 1xxhJ1 HIS 321 HB3 -0.37 0.21 0.06 -0.04 3.20 3.07 1xxhJ1 HIS 321 HD2 -0.14 0.02 -0.06 -0.04 6.97 6.74 1xxhJ1 HIS 321 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.62 1xxhJ1 TYR 322 H -0.34 0.44 -0.06 -0.55 8.29 7.79 1xxhJ1 TYR 322 HA -0.22 -0.00 0.36 -0.75 4.56 3.95 1xxhJ1 TYR 322 HB2 -0.16 0.07 0.14 -0.04 3.06 3.06 1xxhJ1 TYR 322 HB3 -0.12 -0.07 0.05 -0.04 2.98 2.81 1xxhJ1 TYR 322 HD2 -0.11 -0.01 -0.01 -0.04 7.15 6.99 1xxhJ1 TYR 322 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.69 1xxhJ1 LEU 323 H -0.11 0.31 -0.24 -0.55 8.37 7.78 1xxhJ1 LEU 323 HA -0.06 -0.07 0.38 -0.75 4.35 3.85 1xxhJ1 LEU 323 HB2 -0.12 0.27 0.23 -0.04 1.64 1.97 1xxhJ1 LEU 323 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.54 1xxhJ1 LEU 323 HG -0.34 0.19 -0.02 -0.04 1.64 1.44 1xxhJ1 LEU 323 HD13 -0.49 -0.04 0.02 -0.04 0.93 0.38 1xxhJ1 LEU 323 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 1xxhJ1 GLN 324 H -0.09 0.29 -0.19 -0.55 8.47 7.93 1xxhJ1 GLN 324 HA -0.04 -0.03 0.41 -0.75 4.36 3.95 1xxhJ1 GLN 324 HB2 -0.10 0.20 0.13 -0.04 2.15 2.34 1xxhJ1 GLN 324 HB3 -0.04 0.00 0.00 -0.04 2.02 1.95 1xxhJ1 GLN 324 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.36 1xxhJ1 GLN 324 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 1xxhJ1 GLN 324 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.88 1xxhJ1 GLN 324 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1xxhJ1 PRO 325 HA -0.03 0.06 0.55 -0.51 4.44 4.50 1xxhJ1 PRO 325 HB2 -0.02 -0.04 0.09 -0.04 2.28 2.27 1xxhJ1 PRO 325 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1xxhJ1 PRO 325 HG2 -0.02 -0.03 0.12 -0.04 2.03 2.06 1xxhJ1 PRO 325 HG3 -0.02 0.11 0.14 -0.04 2.03 2.22 1xxhJ1 PRO 325 HD2 -0.02 0.02 0.24 -0.04 3.68 3.87 1xxhJ1 PRO 325 HD3 -0.03 0.15 0.27 -0.04 3.65 4.00 1xxhJ1 GLY 326 H -0.03 0.13 0.18 -0.55 8.43 8.16 1xxhJ1 GLY 326 HA2 -0.03 -0.06 0.34 -0.51 4.01 3.76 1xxhJ1 GLY 326 HA3 -0.03 0.10 0.54 -0.51 4.01 4.11 1xxhJ1 VAL 327 H -0.08 0.46 -0.27 -0.55 8.24 7.79 1xxhJ1 VAL 327 HA -0.07 0.02 0.74 -0.75 4.13 4.08 1xxhJ1 VAL 327 HB -0.24 0.26 0.08 -0.04 2.12 2.18 1xxhJ1 VAL 327 HG13 -0.32 -0.03 -0.18 -0.04 0.97 0.40 1xxhJ1 VAL 327 HG23 -0.37 -0.01 -0.09 -0.04 0.95 0.44 1xxhJ1 VAL 328 H -0.02 0.09 0.14 -0.55 8.24 7.90 1xxhJ1 VAL 328 HA -0.03 0.05 0.57 -0.75 4.13 3.97 1xxhJ1 VAL 328 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 1xxhJ1 VAL 328 HG13 0.01 -0.02 0.08 -0.04 0.97 1.00 1xxhJ1 VAL 328 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 1xxhJ1 LEU 329 H -0.06 0.09 0.19 -0.55 8.37 8.04 1xxhJ1 LEU 329 HA -0.17 0.09 0.49 -0.75 4.35 4.02 1xxhJ1 LEU 329 HB2 -0.16 0.07 0.03 -0.04 1.64 1.54 1xxhJ1 LEU 329 HB3 -0.31 -0.01 0.13 -0.04 1.64 1.41 1xxhJ1 LEU 329 HG -0.08 -0.10 0.16 -0.04 1.64 1.58 1xxhJ1 LEU 329 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.71 1xxhJ1 LEU 329 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 1xxhJ1 PRO 330 HA -0.04 0.05 0.36 -0.51 4.44 4.30 1xxhJ1 PRO 330 HB2 -0.06 -0.00 0.04 -0.04 2.28 2.22 1xxhJ1 PRO 330 HB3 0.03 0.01 0.11 -0.04 2.02 2.14 1xxhJ1 PRO 330 HG2 -0.20 0.02 -0.04 -0.04 2.03 1.77 1xxhJ1 PRO 330 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 1xxhJ1 PRO 330 HD2 -0.64 0.05 0.21 -0.04 3.68 3.26 1xxhJ1 PRO 330 HD3 -0.06 0.17 0.21 -0.04 3.65 3.92 1xxhJ1 VAL 331 H -0.15 0.18 0.15 -0.55 8.24 7.87 1xxhJ1 VAL 331 HA -0.13 0.19 0.74 -0.75 4.13 4.17 1xxhJ1 VAL 331 HB -0.11 -0.07 -0.02 -0.04 2.12 1.88 1xxhJ1 VAL 331 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.85 1xxhJ1 VAL 331 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.62 1xxhJ1 PRO 332 HA -0.23 -0.04 0.44 -0.51 4.44 4.10 1xxhJ1 PRO 332 HB2 -0.06 0.01 0.08 -0.04 2.28 2.27 1xxhJ1 PRO 332 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 1xxhJ1 PRO 332 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 1xxhJ1 PRO 332 HG3 -0.03 0.04 0.05 -0.04 2.03 2.04 1xxhJ1 PRO 332 HD2 -0.08 0.10 0.19 -0.04 3.68 3.84 1xxhJ1 PRO 332 HD3 -0.09 0.18 0.15 -0.04 3.65 3.85 1xxhJ1 HIS 333 H -0.13 0.05 0.17 -0.55 8.41 7.96 1xxhJ1 HIS 333 HA -0.01 0.20 0.68 -0.75 4.63 4.75 1xxhJ1 HIS 333 HB2 -0.01 0.00 0.02 -0.04 3.26 3.23 1xxhJ1 HIS 333 HB3 -0.01 -0.11 0.15 -0.04 3.20 3.19 1xxhJ1 HIS 333 HD2 -0.07 -0.02 0.03 -0.04 6.97 6.86 1xxhJ1 HIS 333 HE1 -0.03 -0.03 0.02 -0.04 7.75 7.67 1xxhJ1 LEU 334 H 0.12 0.13 0.05 -0.55 8.37 8.13 1xxhJ1 LEU 334 HA 0.04 0.04 0.19 -0.75 4.35 3.86 1xxhJ1 LEU 334 HB2 0.05 0.10 -0.18 -0.04 1.64 1.57 1xxhJ1 LEU 334 HB3 0.03 0.02 0.05 -0.04 1.64 1.69 1xxhJ1 LEU 334 HG 0.05 -0.04 -0.06 -0.04 1.64 1.55 1xxhJ1 LEU 334 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 1xxhJ1 LEU 334 HD23 0.02 0.00 0.03 -0.04 0.89 0.90