============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 15 1.000 30.617 41.599 -21.332 -99.200 -91.000 HIS 18 0.900 35.783 42.131 -27.854 -99.200 -91.000 TRP 22 1.040 29.842 55.081 -28.181 -99.200 -91.000 TRP6 22 1.020 29.512 56.579 -26.360 -99.200 -91.000 PHE 39 1.000 37.420 69.546 -24.367 -99.200 -91.000 TYR 58 0.840 45.059 48.504 -30.700 -99.200 -91.000 PHE 59 1.000 41.618 55.598 -27.878 -99.200 -91.000 TYR 60 0.840 42.097 56.192 -38.844 -99.200 -91.000 TYR 76 0.840 50.996 61.533 -17.869 -99.200 -91.000 PHE 87 1.000 23.912 44.219 -17.929 -99.200 -91.000 HIS 91 0.900 19.821 43.007 -17.287 -99.200 -91.000 PHE 93 1.000 20.931 45.999 -13.274 -99.200 -91.000 HIS 102 0.900 30.884 53.942 -13.800 -99.200 -91.000 HIS 120 0.900 40.605 42.836 -39.530 -99.200 -91.000 PHE 123 1.000 40.589 51.600 -41.149 -99.200 -91.000 HIS 126 0.900 34.387 51.887 -34.503 -99.200 -91.000 TRP 131 1.040 36.002 58.674 -40.742 -99.200 -91.000 TRP6 131 1.020 36.755 58.403 -38.514 -99.200 -91.000 HIS 135 0.900 39.944 66.083 -42.077 -99.200 -91.000 TRP 137 1.040 41.655 60.619 -40.744 -99.200 -91.000 TRP6 137 1.020 40.402 61.136 -38.808 -99.200 -91.000 PHE 138 1.000 47.635 60.373 -34.368 -99.200 -91.000 PHE 139 1.000 44.992 53.071 -37.958 -99.200 -91.000 TRP 148 1.040 40.352 53.755 -10.024 -99.200 -91.000 TRP6 148 1.020 41.771 54.891 -11.573 -99.200 -91.000 TYR 152 0.840 27.424 43.053 -5.558 -99.200 -91.000 PHE 153 1.000 24.374 48.322 -4.656 -99.200 -91.000 TYR 164 0.840 42.214 45.548 -19.279 -99.200 -91.000 TYR 165 0.840 46.714 44.882 -21.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhnD1 GLY 11 HA2 0.20 0.03 0.12 -0.51 4.01 3.85 1xhnD1 GLY 11 HA3 0.13 -0.04 0.18 -0.51 4.01 3.77 1xhnD1 SER 12 H 0.04 0.15 0.07 -0.55 8.46 8.17 1xhnD1 SER 12 HA 0.05 0.17 0.89 -0.75 4.49 4.85 1xhnD1 SER 12 HB2 0.02 -0.08 0.13 -0.04 3.95 3.97 1xhnD1 SER 12 HB3 0.05 -0.00 -0.03 -0.04 3.93 3.90 1xhnD1 LEU 13 H -0.22 0.05 0.11 -0.55 8.37 7.77 1xhnD1 LEU 13 HA -1.33 0.12 0.31 -0.75 4.35 2.70 1xhnD1 LEU 13 HB2 -0.57 -0.04 0.12 -0.04 1.64 1.11 1xhnD1 LEU 13 HB3 -0.22 -0.07 0.11 -0.04 1.64 1.42 1xhnD1 LEU 13 HG -0.30 0.25 -0.10 -0.04 1.64 1.45 1xhnD1 LEU 13 HD13 -0.42 -0.01 0.01 -0.04 0.93 0.48 1xhnD1 LEU 13 HD23 -0.18 -0.03 0.03 -0.04 0.89 0.67 1xhnD1 PRO 14 HA -0.16 0.08 0.48 -0.51 4.44 4.33 1xhnD1 PRO 14 HB2 -0.13 0.01 -0.16 -0.04 2.28 1.96 1xhnD1 PRO 14 HB3 -0.11 -0.03 0.04 -0.04 2.02 1.88 1xhnD1 PRO 14 HG2 -0.11 0.11 -0.31 -0.04 2.03 1.68 1xhnD1 PRO 14 HG3 -0.17 0.09 -0.00 -0.04 2.03 1.91 1xhnD1 PRO 14 HD2 -0.51 0.03 0.12 -0.04 3.68 3.28 1xhnD1 PRO 14 HD3 -1.24 0.23 0.18 -0.04 3.65 2.79 1xhnD1 PRO 15 HA -0.09 0.05 0.50 -0.51 4.44 4.39 1xhnD1 PRO 15 HB2 -0.08 -0.10 0.05 -0.04 2.28 2.11 1xhnD1 PRO 15 HB3 -0.08 0.01 0.08 -0.04 2.02 2.00 1xhnD1 PRO 15 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 1xhnD1 PRO 15 HG3 -0.06 0.08 0.09 -0.04 2.03 2.11 1xhnD1 PRO 15 HD2 -0.08 0.07 0.19 -0.04 3.68 3.82 1xhnD1 PRO 15 HD3 -0.08 0.21 0.19 -0.04 3.65 3.92 1xhnD1 ARG 16 H -0.12 0.14 0.17 -0.55 8.46 8.10 1xhnD1 ARG 16 HA -0.10 0.17 0.10 -0.75 4.34 3.75 1xhnD1 ARG 16 HB2 -0.24 -0.09 0.09 -0.04 1.90 1.62 1xhnD1 ARG 16 HB3 -0.11 0.05 -0.02 -0.04 1.80 1.69 1xhnD1 ARG 16 HG2 -0.06 0.06 0.06 -0.04 1.67 1.68 1xhnD1 ARG 16 HG3 -0.07 -0.03 0.10 -0.04 1.67 1.63 1xhnD1 ARG 16 HD2 0.05 -0.14 0.08 -0.04 3.22 3.16 1xhnD1 ARG 16 HD3 0.08 0.52 0.19 -0.04 3.22 3.97 1xhnD1 GLU 17 H -0.15 0.02 -0.32 -0.55 8.60 7.60 1xhnD1 GLU 17 HA -0.12 0.14 0.43 -0.75 4.29 3.99 1xhnD1 GLU 17 HB2 -0.09 0.02 0.08 -0.04 2.09 2.05 1xhnD1 GLU 17 HB3 -0.15 -0.01 0.04 -0.04 1.99 1.82 1xhnD1 GLU 17 HG2 -0.10 -0.05 -0.07 -0.04 2.34 2.09 1xhnD1 GLU 17 HG3 -0.07 0.05 -0.35 -0.04 2.34 1.93 1xhnD1 ASP 18 H -0.08 0.52 -0.50 -0.55 8.40 7.79 1xhnD1 ASP 18 HA -0.05 0.10 0.73 -0.75 4.63 4.66 1xhnD1 ASP 18 HB2 -0.06 0.00 0.04 -0.04 2.71 2.65 1xhnD1 ASP 18 HB3 -0.06 0.12 0.16 -0.04 2.70 2.88 1xhnD1 ALA 19 H -0.04 0.32 -0.07 -0.55 8.40 8.07 1xhnD1 ALA 19 HA -0.03 0.14 0.06 -0.75 4.34 3.75 1xhnD1 ALA 19 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.35 1xhnD1 ALA 20 H -0.02 0.06 -0.21 -0.55 8.40 7.68 1xhnD1 ALA 20 HA 0.04 0.08 0.31 -0.75 4.34 4.02 1xhnD1 ALA 20 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.25 1xhnD1 ARG 21 H -0.03 0.10 -0.28 -0.55 8.46 7.69 1xhnD1 ARG 21 HA -0.04 0.11 0.41 -0.75 4.34 4.07 1xhnD1 ARG 21 HB2 -0.04 0.00 0.05 -0.04 1.90 1.87 1xhnD1 ARG 21 HB3 -0.05 0.00 0.02 -0.04 1.80 1.73 1xhnD1 ARG 21 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.57 1xhnD1 ARG 21 HG3 -0.03 0.02 0.01 -0.04 1.67 1.64 1xhnD1 ARG 21 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.14 1xhnD1 ARG 21 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 1xhnD1 VAL 22 H -0.03 0.54 -0.14 -0.55 8.24 8.07 1xhnD1 VAL 22 HA -0.02 0.04 0.44 -0.75 4.13 3.84 1xhnD1 VAL 22 HB -0.02 0.04 0.02 -0.04 2.12 2.12 1xhnD1 VAL 22 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1xhnD1 VAL 22 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.67 1xhnD1 ALA 23 H 0.05 0.63 -0.19 -0.55 8.40 8.34 1xhnD1 ALA 23 HA 0.09 -0.01 0.20 -0.75 4.34 3.86 1xhnD1 ALA 23 HB3 0.16 0.02 0.04 -0.04 1.41 1.58 1xhnD1 ARG 24 H 0.04 0.42 -0.12 -0.55 8.46 8.25 1xhnD1 ARG 24 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1xhnD1 ARG 24 HB2 -0.08 0.03 0.11 -0.04 1.90 1.92 1xhnD1 ARG 24 HB3 -0.13 -0.01 -0.05 -0.04 1.80 1.57 1xhnD1 ARG 24 HG2 -0.55 -0.05 0.11 -0.04 1.67 1.14 1xhnD1 ARG 24 HG3 -0.33 0.01 0.05 -0.04 1.67 1.36 1xhnD1 ARG 24 HD2 -0.85 -0.12 0.01 -0.04 3.22 2.22 1xhnD1 ARG 24 HD3 -1.19 0.20 -0.00 -0.04 3.22 2.19 1xhnD1 PHE 25 H 0.17 0.49 -0.27 -0.55 8.34 8.18 1xhnD1 PHE 25 HA 0.02 0.03 0.45 -0.75 4.62 4.36 1xhnD1 PHE 25 HB2 -0.04 0.03 0.11 -0.04 3.15 3.21 1xhnD1 PHE 25 HB3 -0.05 0.11 0.17 -0.04 3.06 3.25 1xhnD1 PHE 25 HD2 -0.06 0.01 -0.15 -0.04 7.28 7.03 1xhnD1 PHE 25 HE2 -0.13 -0.04 -0.23 -0.04 7.38 6.94 1xhnD1 PHE 25 HZ -0.08 0.03 -0.20 -0.04 7.32 7.03 1xhnD1 VAL 26 H 0.16 0.58 -0.12 -0.55 8.24 8.31 1xhnD1 VAL 26 HA -0.09 -0.01 0.44 -0.75 4.13 3.71 1xhnD1 VAL 26 HB 0.05 0.08 0.06 -0.04 2.12 2.28 1xhnD1 VAL 26 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 1xhnD1 VAL 26 HG23 0.10 0.00 -0.08 -0.04 0.95 0.94 1xhnD1 THR 27 H 0.06 0.54 -0.11 -0.55 8.28 8.22 1xhnD1 THR 27 HA 0.01 0.01 0.26 -0.75 4.39 3.92 1xhnD1 THR 27 HB 0.10 0.06 0.13 -0.04 4.32 4.57 1xhnD1 THR 27 HG23 0.08 0.01 -0.22 -0.04 1.22 1.06 1xhnD1 HIS 28 H 0.04 0.59 -0.20 -0.55 8.41 8.29 1xhnD1 HIS 28 HA -0.07 -0.08 0.26 -0.75 4.63 3.99 1xhnD1 HIS 28 HB2 -0.07 -0.06 0.06 -0.04 3.26 3.15 1xhnD1 HIS 28 HB3 -0.16 0.06 0.07 -0.04 3.20 3.13 1xhnD1 HIS 28 HD2 -0.10 -0.03 -0.11 -0.04 6.97 6.69 1xhnD1 HIS 28 HE1 -0.02 0.26 -0.60 -0.04 7.75 7.34 1xhnD1 VAL 29 H -0.32 0.45 -0.22 -0.55 8.24 7.59 1xhnD1 VAL 29 HA -0.37 0.06 0.49 -0.75 4.13 3.55 1xhnD1 VAL 29 HB -0.76 0.00 0.08 -0.04 2.12 1.40 1xhnD1 VAL 29 HG13 -0.27 -0.07 -0.09 -0.04 0.97 0.49 1xhnD1 VAL 29 HG23 -0.23 -0.04 0.07 -0.04 0.95 0.71 1xhnD1 SER 30 H -0.17 0.43 -0.30 -0.55 8.46 7.88 1xhnD1 SER 30 HA -0.19 -0.04 0.56 -0.75 4.49 4.07 1xhnD1 SER 30 HB2 -0.10 0.04 0.04 -0.04 3.95 3.88 1xhnD1 SER 30 HB3 -0.25 0.07 0.10 -0.04 3.93 3.81 1xhnD1 ASP 31 H -0.09 0.05 0.25 -0.55 8.40 8.07 1xhnD1 ASP 31 HA 0.15 0.35 0.98 -0.75 4.63 5.35 1xhnD1 ASP 31 HB2 0.26 -0.08 0.12 -0.04 2.71 2.98 1xhnD1 ASP 31 HB3 0.21 -0.05 0.18 -0.04 2.70 2.99 1xhnD1 TRP 32 H -0.15 0.25 0.16 -0.55 7.97 7.68 1xhnD1 TRP 32 HA 0.15 0.09 0.73 -0.75 4.62 4.84 1xhnD1 TRP 32 HB2 0.11 0.02 0.08 -0.04 3.23 3.41 1xhnD1 TRP 32 HB3 0.16 0.04 -0.02 -0.04 3.23 3.37 1xhnD1 TRP 32 HD1 0.08 0.00 -0.08 -0.04 7.22 7.18 1xhnD1 TRP 32 HE1 0.05 0.04 0.03 -0.04 10.20 10.28 1xhnD1 TRP 32 HE3 0.07 0.11 -0.10 -0.04 7.59 7.62 1xhnD1 TRP 32 HZ2 0.04 0.01 0.00 -0.04 7.44 7.45 1xhnD1 TRP 32 HZ3 0.03 -0.05 -0.14 -0.04 7.13 6.94 1xhnD1 TRP 32 HH2 0.03 -0.04 -0.05 -0.04 7.19 7.09 1xhnD1 GLY 33 H 0.50 0.67 0.40 -0.55 8.43 9.45 1xhnD1 GLY 33 HA2 -0.14 0.11 0.43 -0.51 4.01 3.90 1xhnD1 GLY 33 HA3 0.10 0.07 0.39 -0.51 4.01 4.06 1xhnD1 ALA 34 H 0.11 0.56 0.28 -0.55 8.40 8.81 1xhnD1 ALA 34 HA 0.18 0.29 1.12 -0.75 4.34 5.17 1xhnD1 ALA 34 HB3 0.13 -0.03 0.08 -0.04 1.41 1.55 1xhnD1 LEU 35 H 0.07 0.50 0.34 -0.55 8.37 8.73 1xhnD1 LEU 35 HA 0.06 0.34 1.05 -0.75 4.35 5.04 1xhnD1 LEU 35 HB2 -0.04 0.00 -0.13 -0.04 1.64 1.43 1xhnD1 LEU 35 HB3 -0.01 -0.11 -0.01 -0.04 1.64 1.47 1xhnD1 LEU 35 HG 0.02 0.11 -0.23 -0.04 1.64 1.49 1xhnD1 LEU 35 HD13 -0.01 0.01 -0.27 -0.04 0.93 0.62 1xhnD1 LEU 35 HD23 -0.16 -0.03 -0.21 -0.04 0.89 0.45 1xhnD1 ALA 36 H 0.06 0.86 0.42 -0.55 8.40 9.19 1xhnD1 ALA 36 HA 0.04 0.36 1.18 -0.75 4.34 5.17 1xhnD1 ALA 36 HB3 0.03 -0.04 0.10 -0.04 1.41 1.46 1xhnD1 THR 37 H 0.13 0.48 0.31 -0.55 8.28 8.65 1xhnD1 THR 37 HA 0.09 0.28 0.76 -0.75 4.39 4.76 1xhnD1 THR 37 HB 0.08 0.05 0.06 -0.04 4.32 4.46 1xhnD1 THR 37 HG23 0.06 0.02 -0.26 -0.04 1.22 1.01 1xhnD1 ILE 38 H 0.08 0.30 0.11 -0.55 8.25 8.18 1xhnD1 ILE 38 HA 0.07 0.19 0.72 -0.75 4.18 4.41 1xhnD1 ILE 38 HB 0.05 0.03 0.09 -0.04 1.89 2.01 1xhnD1 ILE 38 HG12 0.07 -0.04 -0.13 -0.04 1.49 1.35 1xhnD1 ILE 38 HG13 0.05 -0.02 -0.03 -0.04 1.21 1.17 1xhnD1 ILE 38 HG23 0.03 0.05 -0.13 -0.04 0.93 0.84 1xhnD1 ILE 38 HD13 0.04 0.02 -0.12 -0.04 0.88 0.77 1xhnD1 SER 39 H 0.06 0.79 0.15 -0.55 8.46 8.91 1xhnD1 SER 39 HA -0.13 -0.01 0.36 -0.75 4.49 3.95 1xhnD1 SER 39 HB2 0.00 0.11 0.03 -0.04 3.95 4.06 1xhnD1 SER 39 HB3 -0.02 0.16 0.06 -0.04 3.93 4.09 1xhnD1 THR 40 H -0.12 0.13 0.12 -0.55 8.28 7.85 1xhnD1 THR 40 HA -0.04 0.18 0.69 -0.75 4.39 4.46 1xhnD1 THR 40 HB -0.04 -0.03 0.13 -0.04 4.32 4.34 1xhnD1 THR 40 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.20 1xhnD1 LEU 41 H -0.14 0.05 -0.10 -0.55 8.37 7.64 1xhnD1 LEU 41 HA -0.08 0.15 0.75 -0.75 4.35 4.41 1xhnD1 LEU 41 HB2 -0.11 -0.02 0.01 -0.04 1.64 1.48 1xhnD1 LEU 41 HB3 -0.08 -0.04 0.04 -0.04 1.64 1.53 1xhnD1 LEU 41 HG -0.24 -0.04 0.01 -0.04 1.64 1.32 1xhnD1 LEU 41 HD13 -0.25 0.01 -0.00 -0.04 0.93 0.65 1xhnD1 LEU 41 HD23 -0.11 0.02 0.00 -0.04 0.89 0.76 1xhnD1 GLU 42 H -0.04 0.18 0.13 -0.55 8.60 8.32 1xhnD1 GLU 42 HA -0.02 0.12 0.33 -0.75 4.29 3.96 1xhnD1 GLU 42 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1xhnD1 GLU 42 HB3 -0.02 -0.07 0.12 -0.04 1.99 1.98 1xhnD1 GLU 42 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.28 1xhnD1 GLU 42 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.13 1xhnD1 ALA 43 H -0.02 0.04 -0.17 -0.55 8.40 7.69 1xhnD1 ALA 43 HA -0.01 0.07 0.32 -0.75 4.34 3.97 1xhnD1 ALA 43 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1xhnD1 VAL 44 H -0.02 0.20 -0.53 -0.55 8.24 7.35 1xhnD1 VAL 44 HA 0.01 0.24 0.86 -0.75 4.13 4.48 1xhnD1 VAL 44 HB 0.05 0.02 0.12 -0.04 2.12 2.27 1xhnD1 VAL 44 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 1xhnD1 VAL 44 HG23 0.02 -0.04 -0.06 -0.04 0.95 0.83 1xhnD1 ARG 45 H -0.01 0.29 -0.19 -0.55 8.46 8.00 1xhnD1 ARG 45 HA -0.02 -0.01 0.06 -0.75 4.34 3.62 1xhnD1 ARG 45 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.69 1xhnD1 ARG 45 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 1xhnD1 ARG 45 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.43 1xhnD1 ARG 45 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 1xhnD1 ARG 45 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1xhnD1 ARG 45 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1xhnD1 GLY 46 H -0.00 0.64 0.23 -0.55 8.43 8.75 1xhnD1 GLY 46 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1xhnD1 GLY 46 HA3 0.01 0.06 0.64 -0.51 4.01 4.21 1xhnD1 ARG 47 H 0.02 0.51 -0.25 -0.55 8.46 8.19 1xhnD1 ARG 47 HA 0.03 0.08 0.49 -0.75 4.34 4.20 1xhnD1 ARG 47 HB2 0.06 0.09 0.12 -0.04 1.90 2.14 1xhnD1 ARG 47 HB3 0.07 0.11 -0.02 -0.04 1.80 1.93 1xhnD1 ARG 47 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1xhnD1 ARG 47 HG3 0.03 0.02 -0.07 -0.04 1.67 1.60 1xhnD1 ARG 47 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 1xhnD1 ARG 47 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1xhnD1 PRO 48 HA 0.08 0.20 0.63 -0.51 4.44 4.84 1xhnD1 PRO 48 HB2 0.02 0.01 0.00 -0.04 2.28 2.28 1xhnD1 PRO 48 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 1xhnD1 PRO 48 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 1xhnD1 PRO 48 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1xhnD1 PRO 48 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 1xhnD1 PRO 48 HD3 0.02 0.16 0.23 -0.04 3.65 4.03 1xhnD1 PHE 49 H 0.17 0.74 0.44 -0.55 8.34 9.14 1xhnD1 PHE 49 HA 0.01 0.12 0.85 -0.75 4.62 4.85 1xhnD1 PHE 49 HB2 0.00 0.02 -0.11 -0.04 3.15 3.02 1xhnD1 PHE 49 HB3 0.01 -0.04 -0.11 -0.04 3.06 2.88 1xhnD1 PHE 49 HD2 0.00 0.03 -0.14 -0.04 7.28 7.13 1xhnD1 PHE 49 HE2 -0.01 -0.07 -0.04 -0.04 7.38 7.23 1xhnD1 PHE 49 HZ -0.01 -0.04 0.02 -0.04 7.32 7.25 1xhnD1 ALA 50 H -0.89 0.21 0.21 -0.55 8.40 7.37 1xhnD1 ALA 50 HA -0.08 0.39 0.94 -0.75 4.34 4.83 1xhnD1 ALA 50 HB3 -0.13 -0.00 -0.05 -0.04 1.41 1.18 1xhnD1 ASP 51 H -0.02 0.37 0.30 -0.55 8.40 8.50 1xhnD1 ASP 51 HA -0.06 0.07 0.77 -0.75 4.63 4.66 1xhnD1 ASP 51 HB2 0.11 0.02 -0.44 -0.04 2.71 2.36 1xhnD1 ASP 51 HB3 0.07 0.05 -0.10 -0.04 2.70 2.68 1xhnD1 VAL 52 H 0.02 0.12 0.20 -0.55 8.24 8.03 1xhnD1 VAL 52 HA 0.17 0.30 0.87 -0.75 4.13 4.72 1xhnD1 VAL 52 HB -0.05 -0.06 0.17 -0.04 2.12 2.14 1xhnD1 VAL 52 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 1xhnD1 VAL 52 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 1xhnD1 LEU 53 H 0.24 0.73 0.41 -0.55 8.37 9.20 1xhnD1 LEU 53 HA 0.15 0.08 0.81 -0.75 4.35 4.63 1xhnD1 LEU 53 HB2 0.15 0.02 -0.04 -0.04 1.64 1.73 1xhnD1 LEU 53 HB3 0.18 0.16 0.01 -0.04 1.64 1.96 1xhnD1 LEU 53 HG 0.00 -0.07 -0.34 -0.04 1.64 1.19 1xhnD1 LEU 53 HD13 -0.47 -0.00 -0.18 -0.04 0.93 0.24 1xhnD1 LEU 53 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1xhnD1 SER 54 H 0.22 0.06 0.17 -0.55 8.46 8.36 1xhnD1 SER 54 HA 0.32 0.21 1.01 -0.75 4.49 5.28 1xhnD1 SER 54 HB2 0.08 -0.11 0.17 -0.04 3.95 4.05 1xhnD1 SER 54 HB3 -0.57 0.14 0.11 -0.04 3.93 3.57 1xhnD1 LEU 55 H 0.19 0.68 0.11 -0.55 8.37 8.81 1xhnD1 LEU 55 HA 0.09 0.25 0.68 -0.75 4.35 4.62 1xhnD1 LEU 55 HB2 -0.12 -0.05 -0.07 -0.04 1.64 1.36 1xhnD1 LEU 55 HB3 0.33 -0.01 -0.46 -0.04 1.64 1.46 1xhnD1 LEU 55 HG 0.15 -0.05 -0.54 -0.04 1.64 1.17 1xhnD1 LEU 55 HD13 0.01 0.01 -0.35 -0.04 0.93 0.56 1xhnD1 LEU 55 HD23 0.21 0.01 -0.45 -0.04 0.89 0.63 1xhnD1 SER 56 H 0.01 0.40 0.27 -0.55 8.46 8.60 1xhnD1 SER 56 HA 0.08 0.27 0.49 -0.75 4.49 4.57 1xhnD1 SER 56 HB2 0.18 0.14 -0.03 -0.04 3.95 4.20 1xhnD1 SER 56 HB3 0.13 -0.16 -0.29 -0.04 3.93 3.57 1xhnD1 ASP 57 H 0.09 0.34 0.10 -0.55 8.40 8.37 1xhnD1 ASP 57 HA 0.03 0.45 1.07 -0.75 4.63 5.43 1xhnD1 ASP 57 HB2 0.02 -0.24 0.01 -0.04 2.71 2.46 1xhnD1 ASP 57 HB3 0.03 0.09 -0.30 -0.04 2.70 2.47 1xhnD1 GLY 58 H 0.13 0.24 0.04 -0.55 8.43 8.29 1xhnD1 GLY 58 HA2 0.10 -0.07 0.23 -0.51 4.01 3.76 1xhnD1 GLY 58 HA3 0.10 0.32 0.92 -0.51 4.01 4.84 1xhnD1 PRO 59 HA -0.00 0.20 0.55 -0.51 4.44 4.68 1xhnD1 PRO 59 HB2 0.06 -0.06 0.05 -0.04 2.28 2.28 1xhnD1 PRO 59 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1xhnD1 PRO 59 HG2 0.06 -0.05 0.04 -0.04 2.03 2.04 1xhnD1 PRO 59 HG3 0.10 -0.01 0.05 -0.04 2.03 2.13 1xhnD1 PRO 59 HD2 0.06 0.34 0.31 -0.04 3.68 4.35 1xhnD1 PRO 59 HD3 0.09 0.03 0.15 -0.04 3.65 3.88 1xhnD1 PRO 60 HA 0.01 0.17 0.30 -0.51 4.44 4.42 1xhnD1 PRO 60 HB2 0.02 -0.06 0.07 -0.04 2.28 2.27 1xhnD1 PRO 60 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1xhnD1 PRO 60 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 1xhnD1 PRO 60 HG3 -0.05 0.12 0.11 -0.04 2.03 2.17 1xhnD1 PRO 60 HD2 0.00 0.02 0.18 -0.04 3.68 3.83 1xhnD1 PRO 60 HD3 -0.03 0.22 0.19 -0.04 3.65 3.99 1xhnD1 GLY 61 H 0.06 0.03 -0.26 -0.55 8.43 7.71 1xhnD1 GLY 61 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 1xhnD1 GLY 61 HA3 0.03 -0.06 0.25 -0.51 4.01 3.72 1xhnD1 ALA 62 H 0.04 0.64 -0.44 -0.55 8.40 8.10 1xhnD1 ALA 62 HA -0.21 0.05 0.63 -0.75 4.34 4.06 1xhnD1 ALA 62 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.20 1xhnD1 GLY 63 H -0.57 0.16 0.10 -0.55 8.43 7.58 1xhnD1 GLY 63 HA2 -0.03 0.29 0.79 -0.51 4.01 4.55 1xhnD1 GLY 63 HA3 -0.21 -0.02 0.20 -0.51 4.01 3.47 1xhnD1 SER 64 H 0.02 0.69 0.33 -0.55 8.46 8.96 1xhnD1 SER 64 HA -0.02 0.19 0.78 -0.75 4.49 4.68 1xhnD1 SER 64 HB2 0.01 -0.04 0.16 -0.04 3.95 4.05 1xhnD1 SER 64 HB3 0.03 0.02 0.10 -0.04 3.93 4.04 1xhnD1 GLY 65 H 0.00 0.07 -0.09 -0.55 8.43 7.87 1xhnD1 GLY 65 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1xhnD1 GLY 65 HA3 -0.11 0.17 0.61 -0.51 4.01 4.18 1xhnD1 VAL 66 H 0.04 0.05 -0.37 -0.55 8.24 7.41 1xhnD1 VAL 66 HA 0.07 0.18 0.70 -0.75 4.13 4.33 1xhnD1 VAL 66 HB -0.09 0.00 0.05 -0.04 2.12 2.04 1xhnD1 VAL 66 HG13 -0.13 -0.01 0.04 -0.04 0.97 0.83 1xhnD1 VAL 66 HG23 -0.83 -0.04 -0.23 -0.04 0.95 -0.19 1xhnD1 PRO 67 HA -0.25 0.12 0.49 -0.51 4.44 4.29 1xhnD1 PRO 67 HB2 -0.35 -0.09 -0.03 -0.04 2.28 1.77 1xhnD1 PRO 67 HB3 -0.15 0.08 -0.08 -0.04 2.02 1.83 1xhnD1 PRO 67 HG2 0.02 -0.02 0.04 -0.04 2.03 2.02 1xhnD1 PRO 67 HG3 0.00 0.11 -0.01 -0.04 2.03 2.08 1xhnD1 PRO 67 HD2 -0.05 0.10 0.30 -0.04 3.68 3.99 1xhnD1 PRO 67 HD3 0.05 0.39 0.39 -0.04 3.65 4.44 1xhnD1 TYR 68 H -0.19 0.66 0.32 -0.55 8.29 8.53 1xhnD1 TYR 68 HA -0.20 0.23 1.12 -0.75 4.56 4.96 1xhnD1 TYR 68 HB2 -0.05 0.12 0.15 -0.04 3.06 3.24 1xhnD1 TYR 68 HB3 0.04 -0.06 0.02 -0.04 2.98 2.94 1xhnD1 TYR 68 HD2 0.00 0.11 -0.04 -0.04 7.15 7.18 1xhnD1 TYR 68 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 1xhnD1 PHE 69 H 0.27 0.66 0.36 -0.55 8.34 9.08 1xhnD1 PHE 69 HA 0.17 0.28 0.84 -0.75 4.62 5.17 1xhnD1 PHE 69 HB2 0.14 -0.11 -0.13 -0.04 3.15 3.00 1xhnD1 PHE 69 HB3 0.13 -0.00 -0.12 -0.04 3.06 3.02 1xhnD1 PHE 69 HD2 0.14 0.16 -0.26 -0.04 7.28 7.27 1xhnD1 PHE 69 HE2 0.10 -0.00 -0.32 -0.04 7.38 7.11 1xhnD1 PHE 69 HZ 0.08 0.01 -0.23 -0.04 7.32 7.14 1xhnD1 TYR 70 H 0.36 0.27 0.08 -0.55 8.29 8.46 1xhnD1 TYR 70 HA -0.11 0.22 0.84 -0.75 4.56 4.76 1xhnD1 TYR 70 HB2 0.03 0.01 -0.04 -0.04 3.06 3.02 1xhnD1 TYR 70 HB3 0.02 -0.02 0.12 -0.04 2.98 3.06 1xhnD1 TYR 70 HD2 -0.95 0.03 -0.17 -0.04 7.15 6.02 1xhnD1 TYR 70 HE2 -0.73 -0.00 -0.24 -0.04 6.85 5.84 1xhnD1 LEU 71 H -0.31 0.65 0.22 -0.55 8.37 8.39 1xhnD1 LEU 71 HA 0.16 0.14 0.80 -0.75 4.35 4.70 1xhnD1 LEU 71 HB2 -1.17 0.04 -0.14 -0.04 1.64 0.33 1xhnD1 LEU 71 HB3 -0.24 -0.03 -0.15 -0.04 1.64 1.18 1xhnD1 LEU 71 HG 0.00 -0.03 -0.40 -0.04 1.64 1.17 1xhnD1 LEU 71 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.63 1xhnD1 LEU 71 HD23 0.05 0.06 -0.31 -0.04 0.89 0.64 1xhnD1 SER 72 H -0.16 0.12 0.17 -0.55 8.46 8.05 1xhnD1 SER 72 HA -0.42 0.44 0.85 -0.75 4.49 4.61 1xhnD1 SER 72 HB2 -2.04 0.07 -0.08 -0.04 3.95 1.87 1xhnD1 SER 72 HB3 -0.66 -0.10 0.10 -0.04 3.93 3.24 1xhnD1 PRO 73 HA 0.04 0.04 0.38 -0.51 4.44 4.39 1xhnD1 PRO 73 HB2 -0.08 0.01 -0.05 -0.04 2.28 2.12 1xhnD1 PRO 73 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1xhnD1 PRO 73 HG2 -0.04 0.04 0.06 -0.04 2.03 2.04 1xhnD1 PRO 73 HG3 0.05 0.02 0.05 -0.04 2.03 2.12 1xhnD1 PRO 73 HD2 -0.18 0.32 0.23 -0.04 3.68 4.02 1xhnD1 PRO 73 HD3 0.11 0.35 0.26 -0.04 3.65 4.32 1xhnD1 LEU 74 H -0.25 0.12 -0.45 -0.55 8.37 7.25 1xhnD1 LEU 74 HA -0.14 0.11 0.45 -0.75 4.35 4.02 1xhnD1 LEU 74 HB2 -0.30 -0.01 -0.02 -0.04 1.64 1.28 1xhnD1 LEU 74 HB3 -0.21 -0.02 0.05 -0.04 1.64 1.42 1xhnD1 LEU 74 HG -0.34 0.05 -0.01 -0.04 1.64 1.30 1xhnD1 LEU 74 HD13 -0.70 -0.00 -0.04 -0.04 0.93 0.15 1xhnD1 LEU 74 HD23 -0.20 0.00 -0.03 -0.04 0.89 0.62 1xhnD1 GLN 75 H -0.13 0.51 -0.23 -0.55 8.47 8.08 1xhnD1 GLN 75 HA -0.06 0.07 0.59 -0.75 4.36 4.20 1xhnD1 GLN 75 HB2 -0.04 0.12 0.12 -0.04 2.15 2.32 1xhnD1 GLN 75 HB3 -0.01 -0.14 -0.03 -0.04 2.02 1.80 1xhnD1 GLN 75 HG2 -0.02 0.03 0.07 -0.04 2.40 2.43 1xhnD1 GLN 75 HG3 -0.11 -0.02 0.07 -0.04 2.39 2.29 1xhnD1 GLN 75 HE21 0.08 0.10 0.05 -0.04 6.97 7.17 1xhnD1 GLN 75 HE22 0.03 -0.02 0.05 -0.04 7.69 7.71 1xhnD1 LEU 76 H -0.01 0.17 0.18 -0.55 8.37 8.16 1xhnD1 LEU 76 HA -0.10 0.10 0.34 -0.75 4.35 3.93 1xhnD1 LEU 76 HB2 0.08 -0.02 0.15 -0.04 1.64 1.81 1xhnD1 LEU 76 HB3 -0.24 0.02 -0.00 -0.04 1.64 1.38 1xhnD1 LEU 76 HG -0.02 0.03 0.12 -0.04 1.64 1.72 1xhnD1 LEU 76 HD13 0.06 0.01 0.04 -0.04 0.93 1.00 1xhnD1 LEU 76 HD23 -0.12 0.00 0.02 -0.04 0.89 0.75 1xhnD1 SER 77 H 0.05 0.09 -0.14 -0.55 8.46 7.93 1xhnD1 SER 77 HA 0.06 0.09 0.36 -0.75 4.49 4.24 1xhnD1 SER 77 HB2 0.03 -0.04 -0.06 -0.04 3.95 3.84 1xhnD1 SER 77 HB3 0.01 0.09 -0.19 -0.04 3.93 3.80 1xhnD1 VAL 78 H 0.00 0.13 -0.43 -0.55 8.24 7.39 1xhnD1 VAL 78 HA 0.06 0.08 0.35 -0.75 4.13 3.86 1xhnD1 VAL 78 HB 0.02 0.18 0.04 -0.04 2.12 2.32 1xhnD1 VAL 78 HG13 0.18 -0.00 -0.26 -0.04 0.97 0.84 1xhnD1 VAL 78 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 1xhnD1 SER 79 H -0.03 0.51 -0.09 -0.55 8.46 8.31 1xhnD1 SER 79 HA -0.02 0.04 0.44 -0.75 4.49 4.19 1xhnD1 SER 79 HB2 -0.06 -0.06 -0.01 -0.04 3.95 3.78 1xhnD1 SER 79 HB3 -0.06 0.07 0.06 -0.04 3.93 3.96 1xhnD1 ASN 80 H -0.04 0.32 -0.42 -0.55 8.53 7.84 1xhnD1 ASN 80 HA -0.03 -0.02 0.40 -0.75 4.76 4.36 1xhnD1 ASN 80 HB2 0.01 0.12 0.09 -0.04 2.88 3.06 1xhnD1 ASN 80 HB3 0.01 0.17 0.01 -0.04 2.79 2.94 1xhnD1 ASN 80 HD21 -0.39 -0.14 -0.21 -0.04 7.03 6.26 1xhnD1 ASN 80 HD22 0.05 0.01 -0.27 -0.04 7.74 7.48 1xhnD1 LEU 81 H 0.02 0.44 -0.09 -0.55 8.37 8.20 1xhnD1 LEU 81 HA 0.04 0.33 0.30 -0.75 4.35 4.27 1xhnD1 LEU 81 HB2 0.06 0.01 0.06 -0.04 1.64 1.73 1xhnD1 LEU 81 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.61 1xhnD1 LEU 81 HG 0.04 0.12 -0.01 -0.04 1.64 1.74 1xhnD1 LEU 81 HD13 0.03 -0.05 -0.21 -0.04 0.93 0.66 1xhnD1 LEU 81 HD23 0.04 0.04 -0.05 -0.04 0.89 0.87 1xhnD1 GLN 82 H 0.01 0.46 -0.37 -0.55 8.47 8.03 1xhnD1 GLN 82 HA 0.00 0.04 0.51 -0.75 4.36 4.15 1xhnD1 GLN 82 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 1xhnD1 GLN 82 HB3 -0.01 -0.06 -0.02 -0.04 2.02 1.88 1xhnD1 GLN 82 HG2 -0.03 -0.07 0.02 -0.04 2.40 2.28 1xhnD1 GLN 82 HG3 -0.01 0.00 -0.04 -0.04 2.39 2.30 1xhnD1 GLN 82 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.81 1xhnD1 GLN 82 HE22 -0.07 -0.02 -0.06 -0.04 7.69 7.50 1xhnD1 GLU 83 H 0.01 0.37 -0.25 -0.55 8.60 8.18 1xhnD1 GLU 83 HA 0.01 0.09 0.84 -0.75 4.29 4.48 1xhnD1 GLU 83 HB2 0.01 0.14 0.10 -0.04 2.09 2.29 1xhnD1 GLU 83 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 1xhnD1 GLU 83 HG2 -0.01 0.14 0.03 -0.04 2.34 2.46 1xhnD1 GLU 83 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.24 1xhnD1 ASN 84 H 0.04 0.32 -0.31 -0.55 8.53 8.03 1xhnD1 ASN 84 HA 0.11 0.04 0.62 -0.75 4.76 4.78 1xhnD1 ASN 84 HB2 0.09 0.07 -0.11 -0.04 2.88 2.88 1xhnD1 ASN 84 HB3 0.08 0.04 0.09 -0.04 2.79 2.96 1xhnD1 ASN 84 HD21 0.09 -0.04 0.00 -0.04 7.03 7.03 1xhnD1 ASN 84 HD22 0.08 0.01 0.00 -0.04 7.74 7.78 1xhnD1 PRO 85 HA 0.00 0.14 0.53 -0.51 4.44 4.61 1xhnD1 PRO 85 HB2 -0.13 -0.08 0.15 -0.04 2.28 2.17 1xhnD1 PRO 85 HB3 -0.04 0.13 0.17 -0.04 2.02 2.24 1xhnD1 PRO 85 HG2 -0.40 -0.04 0.04 -0.04 2.03 1.58 1xhnD1 PRO 85 HG3 -0.10 0.01 0.06 -0.04 2.03 1.96 1xhnD1 PRO 85 HD2 0.06 0.03 0.19 -0.04 3.68 3.92 1xhnD1 PRO 85 HD3 0.01 0.21 0.05 -0.04 3.65 3.87 1xhnD1 TYR 86 H 0.16 0.01 -0.35 -0.55 8.29 7.56 1xhnD1 TYR 86 HA 0.06 0.22 0.78 -0.75 4.56 4.87 1xhnD1 TYR 86 HB2 0.05 0.00 0.07 -0.04 3.06 3.13 1xhnD1 TYR 86 HB3 0.06 0.00 0.06 -0.04 2.98 3.05 1xhnD1 TYR 86 HD2 0.05 -0.00 0.01 -0.04 7.15 7.17 1xhnD1 TYR 86 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1xhnD1 ALA 87 H 0.15 0.57 0.45 -0.55 8.40 9.03 1xhnD1 ALA 87 HA 0.12 0.23 0.64 -0.75 4.34 4.57 1xhnD1 ALA 87 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1xhnD1 THR 88 H 0.09 0.48 0.35 -0.55 8.28 8.64 1xhnD1 THR 88 HA 0.14 0.28 0.98 -0.75 4.39 5.04 1xhnD1 THR 88 HB 0.05 -0.09 0.08 -0.04 4.32 4.33 1xhnD1 THR 88 HG23 0.08 0.02 -0.27 -0.04 1.22 1.00 1xhnD1 LEU 89 H 0.13 0.93 0.38 -0.55 8.37 9.26 1xhnD1 LEU 89 HA 0.11 0.20 0.91 -0.75 4.35 4.81 1xhnD1 LEU 89 HB2 0.20 -0.11 -0.04 -0.04 1.64 1.66 1xhnD1 LEU 89 HB3 0.14 0.10 0.20 -0.04 1.64 2.03 1xhnD1 LEU 89 HG 0.12 0.02 -0.18 -0.04 1.64 1.55 1xhnD1 LEU 89 HD13 0.22 0.03 -0.19 -0.04 0.93 0.94 1xhnD1 LEU 89 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 1xhnD1 THR 90 H 0.08 0.58 0.33 -0.55 8.28 8.72 1xhnD1 THR 90 HA 0.08 0.50 0.91 -0.75 4.39 5.12 1xhnD1 THR 90 HB 0.06 -0.02 -0.08 -0.04 4.32 4.24 1xhnD1 THR 90 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26 1xhnD1 THR 92 HA 0.07 0.08 0.50 -0.75 4.39 4.28 1xhnD1 THR 92 HB 0.03 0.03 0.10 -0.04 4.32 4.45 1xhnD1 THR 92 HG23 -0.05 -0.04 0.00 -0.04 1.22 1.09 1xhnD1 LEU 93 H 0.07 0.79 0.20 -0.55 8.37 8.89 1xhnD1 LEU 93 HA 0.02 0.14 0.67 -0.75 4.35 4.43 1xhnD1 LEU 93 HB2 0.17 0.00 0.09 -0.04 1.64 1.86 1xhnD1 LEU 93 HB3 0.17 -0.16 0.13 -0.04 1.64 1.74 1xhnD1 LEU 93 HG 0.02 0.12 0.06 -0.04 1.64 1.81 1xhnD1 LEU 93 HD13 -0.36 -0.03 0.05 -0.04 0.93 0.55 1xhnD1 LEU 93 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1xhnD1 ALA 94 H 0.07 0.19 -0.42 -0.55 8.40 7.70 1xhnD1 ALA 94 HA 0.12 -0.05 0.50 -0.75 4.34 4.16 1xhnD1 ALA 94 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 1xhnD1 GLN 95 H -0.03 0.47 -0.33 -0.55 8.47 8.03 1xhnD1 GLN 95 HA 0.14 0.04 0.67 -0.75 4.36 4.46 1xhnD1 GLN 95 HB2 -0.23 0.12 0.07 -0.04 2.15 2.07 1xhnD1 GLN 95 HB3 -0.21 -0.08 0.14 -0.04 2.02 1.84 1xhnD1 GLN 95 HG2 -0.55 -0.11 0.04 -0.04 2.40 1.74 1xhnD1 GLN 95 HG3 -0.27 -0.03 0.09 -0.04 2.39 2.13 1xhnD1 GLN 95 HE21 -0.99 0.35 0.09 -0.04 6.97 6.37 1xhnD1 GLN 95 HE22 -1.26 -0.14 0.08 -0.04 7.69 6.32 1xhnD1 THR 96 H 0.07 0.38 -0.32 -0.55 8.28 7.85 1xhnD1 THR 96 HA 0.07 0.25 0.92 -0.75 4.39 4.88 1xhnD1 THR 96 HB 0.08 -0.10 0.25 -0.04 4.32 4.51 1xhnD1 THR 96 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.17 1xhnD1 ASN 97 H 0.11 0.19 0.16 -0.55 8.53 8.44 1xhnD1 ASN 97 HA 0.09 0.21 0.83 -0.75 4.76 5.13 1xhnD1 ASN 97 HB2 0.05 0.00 0.13 -0.04 2.88 3.03 1xhnD1 ASN 97 HB3 0.07 0.00 0.11 -0.04 2.79 2.93 1xhnD1 ASN 97 HD21 0.03 0.02 -0.01 -0.04 7.03 7.02 1xhnD1 ASN 97 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1xhnD1 PHE 98 H 0.27 0.19 -0.22 -0.55 8.34 8.03 1xhnD1 PHE 98 HA 0.16 0.06 0.21 -0.75 4.62 4.30 1xhnD1 PHE 98 HB2 0.10 0.04 0.11 -0.04 3.15 3.36 1xhnD1 PHE 98 HB3 0.09 0.08 0.07 -0.04 3.06 3.26 1xhnD1 PHE 98 HD2 0.10 -0.03 -0.06 -0.04 7.28 7.25 1xhnD1 PHE 98 HE2 -0.01 0.13 0.05 -0.04 7.38 7.51 1xhnD1 PHE 98 HZ -0.04 0.01 0.03 -0.04 7.32 7.28 1xhnD1 CYS 99 H 0.22 0.24 -0.20 -0.55 8.50 8.22 1xhnD1 CYS 99 HA -0.01 0.06 0.52 -0.75 4.58 4.39 1xhnD1 CYS 99 HB2 0.14 0.02 -0.02 -0.04 2.97 3.07 1xhnD1 CYS 99 HB3 0.19 0.29 -0.06 -0.04 2.97 3.35 1xhnD1 LYS 100 H 0.06 0.14 -0.22 -0.55 8.42 7.84 1xhnD1 LYS 100 HA -0.00 0.05 0.34 -0.75 4.32 3.95 1xhnD1 LYS 100 HB2 0.03 0.07 0.12 -0.04 1.87 2.06 1xhnD1 LYS 100 HB3 0.00 -0.01 0.00 -0.04 1.79 1.75 1xhnD1 LYS 100 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 1xhnD1 LYS 100 HG3 0.04 -0.03 0.01 -0.04 1.46 1.45 1xhnD1 LYS 100 HD2 0.07 0.13 0.07 -0.04 1.69 1.92 1xhnD1 LYS 100 HD3 0.04 -0.02 0.04 -0.04 1.68 1.69 1xhnD1 LYS 100 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1xhnD1 LYS 100 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1xhnD1 LYS 101 H -0.02 0.54 -0.19 -0.55 8.42 8.19 1xhnD1 LYS 101 HA -0.12 0.02 0.32 -0.75 4.32 3.78 1xhnD1 LYS 101 HB2 -0.01 0.20 0.10 -0.04 1.87 2.11 1xhnD1 LYS 101 HB3 -0.24 0.02 -0.00 -0.04 1.79 1.52 1xhnD1 LYS 101 HG2 -0.08 -0.03 0.04 -0.04 1.46 1.35 1xhnD1 LYS 101 HG3 -0.05 -0.03 -0.00 -0.04 1.46 1.34 1xhnD1 LYS 101 HD2 -0.32 0.00 -0.04 -0.04 1.69 1.28 1xhnD1 LYS 101 HD3 -0.24 0.02 0.07 -0.04 1.68 1.48 1xhnD1 LYS 101 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.85 1xhnD1 LYS 101 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.88 1xhnD1 HIS 102 H -0.22 0.32 -0.27 -0.55 8.41 7.70 1xhnD1 HIS 102 HA -0.44 0.14 0.66 -0.75 4.63 4.25 1xhnD1 HIS 102 HB2 -1.90 0.00 0.06 -0.04 3.26 1.38 1xhnD1 HIS 102 HB3 -1.47 0.00 0.10 -0.04 3.20 1.79 1xhnD1 HIS 102 HD2 -0.24 -0.04 0.00 -0.04 6.97 6.65 1xhnD1 HIS 102 HE1 -0.15 -0.05 0.01 -0.04 7.75 7.52 1xhnD1 GLY 103 H -0.20 0.34 -0.40 -0.55 8.43 7.63 1xhnD1 GLY 103 HA2 -0.05 0.03 0.24 -0.51 4.01 3.72 1xhnD1 GLY 103 HA3 -0.07 -0.00 0.39 -0.51 4.01 3.81 1xhnD1 PHE 104 H -0.16 0.28 -0.19 -0.55 8.34 7.72 1xhnD1 PHE 104 HA 0.02 0.02 0.56 -0.75 4.62 4.47 1xhnD1 PHE 104 HB2 -0.01 -0.05 0.01 -0.04 3.15 3.05 1xhnD1 PHE 104 HB3 0.03 -0.04 -0.18 -0.04 3.06 2.83 1xhnD1 PHE 104 HD2 -0.09 0.01 -0.22 -0.04 7.28 6.95 1xhnD1 PHE 104 HE2 -0.19 0.01 -0.04 -0.04 7.38 7.12 1xhnD1 PHE 104 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1xhnD1 ASP 105 H 0.16 0.09 0.13 -0.55 8.40 8.24 1xhnD1 ASP 105 HA 0.09 0.16 0.39 -0.75 4.63 4.51 1xhnD1 ASP 105 HB2 0.08 0.08 0.12 -0.04 2.71 2.95 1xhnD1 ASP 105 HB3 0.08 -0.13 0.05 -0.04 2.70 2.66 1xhnD1 PRO 106 HA 0.08 0.09 0.35 -0.51 4.44 4.44 1xhnD1 PRO 106 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1xhnD1 PRO 106 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1xhnD1 PRO 106 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 1xhnD1 PRO 106 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1xhnD1 PRO 106 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1xhnD1 PRO 106 HD3 0.07 0.21 0.18 -0.04 3.65 4.07 1xhnD1 GLN 107 H 0.03 -0.01 -0.37 -0.55 8.47 7.57 1xhnD1 GLN 107 HA -0.04 0.23 0.62 -0.75 4.36 4.41 1xhnD1 GLN 107 HB2 -0.00 -0.03 -0.02 -0.04 2.15 2.06 1xhnD1 GLN 107 HB3 0.02 -0.04 -0.08 -0.04 2.02 1.88 1xhnD1 GLN 107 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1xhnD1 GLN 107 HG3 -0.03 0.05 0.02 -0.04 2.39 2.39 1xhnD1 GLN 107 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 1xhnD1 GLN 107 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1xhnD1 SER 108 H 0.07 0.37 -0.31 -0.55 8.46 8.04 1xhnD1 SER 108 HA 0.10 0.09 0.55 -0.75 4.49 4.47 1xhnD1 SER 108 HB2 0.08 -0.04 0.09 -0.04 3.95 4.04 1xhnD1 SER 108 HB3 0.06 0.24 0.10 -0.04 3.93 4.28 1xhnD1 PRO 109 HA 0.06 0.25 0.19 -0.51 4.44 4.43 1xhnD1 PRO 109 HB2 -0.12 -0.07 -0.36 -0.04 2.28 1.68 1xhnD1 PRO 109 HB3 0.00 0.00 -0.10 -0.04 2.02 1.88 1xhnD1 PRO 109 HG2 0.05 -0.07 -0.24 -0.04 2.03 1.73 1xhnD1 PRO 109 HG3 0.13 0.04 -0.03 -0.04 2.03 2.12 1xhnD1 PRO 109 HD2 0.20 -0.00 0.11 -0.04 3.68 3.94 1xhnD1 PRO 109 HD3 0.14 0.24 0.18 -0.04 3.65 4.17 1xhnD1 LEU 110 H -0.25 -0.03 -0.56 -0.55 8.37 6.99 1xhnD1 LEU 110 HA -0.30 0.18 0.47 -0.75 4.35 3.95 1xhnD1 LEU 110 HB2 -1.03 -0.04 -0.06 -0.04 1.64 0.46 1xhnD1 LEU 110 HB3 -1.65 0.03 -0.00 -0.04 1.64 -0.02 1xhnD1 LEU 110 HG -0.63 -0.10 -0.10 -0.04 1.64 0.78 1xhnD1 LEU 110 HD13 -0.38 -0.00 -0.02 -0.04 0.93 0.48 1xhnD1 LEU 110 HD23 -0.47 0.02 -0.08 -0.04 0.89 0.33 1xhnD1 CYS 111 H -0.02 0.30 -0.41 -0.55 8.50 7.81 1xhnD1 CYS 111 HA 0.35 -0.02 0.59 -0.75 4.58 4.74 1xhnD1 CYS 111 HB2 0.22 -0.06 -0.23 -0.04 2.97 2.86 1xhnD1 CYS 111 HB3 0.13 0.24 0.04 -0.04 2.97 3.34 1xhnD1 VAL 112 H 0.16 0.11 -0.01 -0.55 8.24 7.96 1xhnD1 VAL 112 HA 0.04 0.37 0.20 -0.75 4.13 3.98 1xhnD1 VAL 112 HB 0.01 -0.13 0.11 -0.04 2.12 2.06 1xhnD1 VAL 112 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 1xhnD1 VAL 112 HG23 -0.03 0.03 0.09 -0.04 0.95 1.00 1xhnD1 HIS 113 H -0.06 0.40 0.38 -0.55 8.41 8.58 1xhnD1 HIS 113 HA 0.01 0.11 0.52 -0.75 4.63 4.52 1xhnD1 HIS 113 HB2 0.01 0.03 0.19 -0.04 3.26 3.44 1xhnD1 HIS 113 HB3 0.01 0.03 0.18 -0.04 3.20 3.38 1xhnD1 HIS 113 HD2 0.02 0.27 -0.02 -0.04 6.97 7.21 1xhnD1 HIS 113 HE1 -0.00 -0.06 -0.06 -0.04 7.75 7.59 1xhnD1 ILE 114 H 0.08 0.29 0.15 -0.55 8.25 8.22 1xhnD1 ILE 114 HA -0.01 0.21 0.97 -0.75 4.18 4.59 1xhnD1 ILE 114 HB 0.03 0.13 0.19 -0.04 1.89 2.19 1xhnD1 ILE 114 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.44 1xhnD1 ILE 114 HG13 0.04 0.10 -0.08 -0.04 1.21 1.23 1xhnD1 ILE 114 HG23 0.02 -0.04 -0.21 -0.04 0.93 0.66 1xhnD1 ILE 114 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 1xhnD1 LEU 116 HA 0.02 -0.00 0.51 -0.75 4.35 4.13 1xhnD1 LEU 116 HB2 0.04 -0.05 0.13 -0.04 1.64 1.72 1xhnD1 LEU 116 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.53 1xhnD1 LEU 116 HG -0.01 0.01 -0.16 -0.04 1.64 1.43 1xhnD1 LEU 116 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1xhnD1 LEU 116 HD23 -0.32 -0.03 0.04 -0.04 0.89 0.54 1xhnD1 SER 117 H 0.10 0.58 0.43 -0.55 8.46 9.01 1xhnD1 SER 117 HA 0.17 0.32 1.28 -0.75 4.49 5.50 1xhnD1 SER 117 HB2 0.53 -0.02 -0.01 -0.04 3.95 4.41 1xhnD1 SER 117 HB3 0.31 -0.13 0.10 -0.04 3.93 4.16 1xhnD1 GLY 118 H 0.16 0.68 0.39 -0.55 8.43 9.11 1xhnD1 GLY 118 HA2 0.13 -0.08 0.48 -0.51 4.01 4.03 1xhnD1 GLY 118 HA3 0.08 0.35 0.67 -0.51 4.01 4.60 1xhnD1 THR 119 H 0.04 0.37 0.32 -0.55 8.28 8.47 1xhnD1 THR 119 HA -0.06 0.34 1.07 -0.75 4.39 4.98 1xhnD1 THR 119 HB -0.17 0.10 -0.03 -0.04 4.32 4.18 1xhnD1 THR 119 HG23 -0.48 -0.03 -0.20 -0.04 1.22 0.47 1xhnD1 VAL 120 H 0.02 0.68 0.30 -0.55 8.24 8.69 1xhnD1 VAL 120 HA 0.16 0.36 1.09 -0.75 4.13 4.99 1xhnD1 VAL 120 HB 0.07 0.02 0.08 -0.04 2.12 2.26 1xhnD1 VAL 120 HG13 0.19 -0.02 -0.29 -0.04 0.97 0.81 1xhnD1 VAL 120 HG23 0.09 -0.01 -0.21 -0.04 0.95 0.79 1xhnD1 THR 121 H 0.17 0.52 0.28 -0.55 8.28 8.70 1xhnD1 THR 121 HA 0.10 0.14 0.81 -0.75 4.39 4.69 1xhnD1 THR 121 HB 0.07 0.04 0.04 -0.04 4.32 4.43 1xhnD1 THR 121 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 1xhnD1 LYS 122 H 0.10 0.11 0.10 -0.55 8.42 8.18 1xhnD1 LYS 122 HA 0.42 0.18 0.64 -0.75 4.32 4.80 1xhnD1 LYS 122 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.76 1xhnD1 LYS 122 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1xhnD1 LYS 122 HG2 0.16 0.14 -0.15 -0.04 1.46 1.56 1xhnD1 LYS 122 HG3 0.36 0.08 0.09 -0.04 1.46 1.95 1xhnD1 LYS 122 HD2 -0.27 0.00 -0.01 -0.04 1.69 1.37 1xhnD1 LYS 122 HD3 -0.07 -0.06 -0.03 -0.04 1.68 1.49 1xhnD1 LYS 122 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.98 1xhnD1 LYS 122 HE3 0.19 -0.01 0.04 -0.04 2.99 3.17 1xhnD1 VAL 123 H 0.31 0.68 0.27 -0.55 8.24 8.96 1xhnD1 VAL 123 HA 0.15 0.06 0.54 -0.75 4.13 4.12 1xhnD1 VAL 123 HB 0.12 -0.03 -0.04 -0.04 2.12 2.12 1xhnD1 VAL 123 HG13 0.28 -0.01 -0.21 -0.04 0.97 0.99 1xhnD1 VAL 123 HG23 0.19 0.04 -0.19 -0.04 0.95 0.95 1xhnD1 ASN 124 H 0.08 0.10 0.14 -0.55 8.53 8.31 1xhnD1 ASN 124 HA 0.06 0.11 0.57 -0.75 4.76 4.74 1xhnD1 ASN 124 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 1xhnD1 ASN 124 HB3 0.04 0.09 0.11 -0.04 2.79 2.99 1xhnD1 ASN 124 HD21 0.04 0.04 0.04 -0.04 7.03 7.10 1xhnD1 ASN 124 HD22 0.05 0.09 0.08 -0.04 7.74 7.92 1xhnD1 GLU 125 H 0.04 0.20 0.14 -0.55 8.60 8.44 1xhnD1 GLU 125 HA 0.02 0.10 0.42 -0.75 4.29 4.07 1xhnD1 GLU 125 HB2 0.00 0.08 -0.01 -0.04 2.09 2.12 1xhnD1 GLU 125 HB3 0.02 0.05 0.11 -0.04 1.99 2.12 1xhnD1 GLU 125 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.16 1xhnD1 GLU 125 HG3 0.00 -0.76 0.05 -0.04 2.34 1.59 1xhnD1 THR 126 H -0.00 0.03 -0.23 -0.55 8.28 7.53 1xhnD1 THR 126 HA -0.03 0.06 0.22 -0.75 4.39 3.89 1xhnD1 THR 126 HB -0.02 0.05 -0.04 -0.04 4.32 4.27 1xhnD1 THR 126 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 1xhnD1 GLU 127 H -0.01 0.27 -0.17 -0.55 8.60 8.15 1xhnD1 GLU 127 HA -0.07 0.08 0.39 -0.75 4.29 3.94 1xhnD1 GLU 127 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1xhnD1 GLU 127 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1xhnD1 GLU 127 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1xhnD1 GLU 127 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1xhnD1 ASP 129 HA -0.35 -0.06 0.31 -0.75 4.63 3.77 1xhnD1 ASP 129 HB2 -0.13 0.06 0.03 -0.04 2.71 2.62 1xhnD1 ASP 129 HB3 -0.16 -0.01 -0.04 -0.04 2.70 2.45 1xhnD1 ILE 130 H -0.21 0.28 -1.01 -0.55 8.25 6.76 1xhnD1 ILE 130 HA -0.15 0.03 0.53 -0.75 4.18 3.84 1xhnD1 ILE 130 HB -0.21 0.10 0.19 -0.04 1.89 1.92 1xhnD1 ILE 130 HG12 -0.07 -0.02 0.02 -0.04 1.49 1.37 1xhnD1 ILE 130 HG13 -0.11 0.01 0.00 -0.04 1.21 1.07 1xhnD1 ILE 130 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.75 1xhnD1 ILE 130 HD13 -0.05 -0.02 -0.00 -0.04 0.88 0.77 1xhnD1 ALA 131 H -0.55 0.72 0.23 -0.55 8.40 8.25 1xhnD1 ALA 131 HA -1.03 0.07 0.33 -0.75 4.34 2.96 1xhnD1 ALA 131 HB3 -0.63 -0.00 -0.04 -0.04 1.41 0.71 1xhnD1 LYS 132 H -0.84 0.15 -0.38 -0.55 8.42 6.80 1xhnD1 LYS 132 HA -1.04 0.03 0.32 -0.75 4.32 2.88 1xhnD1 LYS 132 HB2 -1.56 -0.02 0.00 -0.04 1.87 0.24 1xhnD1 LYS 132 HB3 -0.69 0.11 0.03 -0.04 1.79 1.21 1xhnD1 LYS 132 HG2 -0.82 0.02 -0.23 -0.04 1.46 0.39 1xhnD1 LYS 132 HG3 -2.01 -0.02 -0.01 -0.04 1.46 -0.62 1xhnD1 LYS 132 HD2 -0.35 -0.02 -0.04 -0.04 1.69 1.24 1xhnD1 LYS 132 HD3 -0.42 0.02 -0.01 -0.04 1.68 1.22 1xhnD1 LYS 132 HE2 -0.18 0.00 -0.04 -0.04 2.99 2.73 1xhnD1 LYS 132 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1xhnD1 HIS 133 H -0.27 0.56 -0.21 -0.55 8.41 7.94 1xhnD1 HIS 133 HA -0.19 0.01 0.52 -0.75 4.63 4.22 1xhnD1 HIS 133 HB2 -0.17 -0.01 0.11 -0.04 3.26 3.16 1xhnD1 HIS 133 HB3 -0.15 0.06 0.16 -0.04 3.20 3.22 1xhnD1 HIS 133 HD2 -0.05 0.03 -0.10 -0.04 6.97 6.80 1xhnD1 HIS 133 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 1xhnD1 SER 134 H -0.13 0.74 -0.00 -0.55 8.46 8.52 1xhnD1 SER 134 HA -0.06 -0.04 0.17 -0.75 4.49 3.80 1xhnD1 SER 134 HB2 -0.07 0.09 0.03 -0.04 3.95 3.96 1xhnD1 SER 134 HB3 0.11 -0.10 -0.21 -0.04 3.93 3.68 1xhnD1 LEU 135 H -0.11 0.61 -0.27 -0.55 8.37 8.04 1xhnD1 LEU 135 HA 0.14 0.12 0.45 -0.75 4.35 4.30 1xhnD1 LEU 135 HB2 0.08 0.02 0.01 -0.04 1.64 1.72 1xhnD1 LEU 135 HB3 0.11 -0.04 -0.14 -0.04 1.64 1.52 1xhnD1 LEU 135 HG 0.10 0.02 -0.15 -0.04 1.64 1.57 1xhnD1 LEU 135 HD13 0.28 -0.05 -0.44 -0.04 0.93 0.68 1xhnD1 LEU 135 HD23 0.07 0.09 -0.28 -0.04 0.89 0.73 1xhnD1 PHE 136 H 0.06 0.63 0.02 -0.55 8.34 8.50 1xhnD1 PHE 136 HA -0.19 0.14 0.21 -0.75 4.62 4.02 1xhnD1 PHE 136 HB2 -0.16 0.13 0.14 -0.04 3.15 3.22 1xhnD1 PHE 136 HB3 -0.15 -0.06 -0.05 -0.04 3.06 2.76 1xhnD1 PHE 136 HD2 -0.19 -0.09 -0.04 -0.04 7.28 6.92 1xhnD1 PHE 136 HE2 -0.58 -0.06 -0.04 -0.04 7.38 6.66 1xhnD1 PHE 136 HZ -0.32 -0.05 -0.06 -0.04 7.32 6.85 1xhnD1 ILE 137 H -0.15 0.53 -0.25 -0.55 8.25 7.83 1xhnD1 ILE 137 HA -0.10 0.01 0.50 -0.75 4.18 3.84 1xhnD1 ILE 137 HB -0.65 0.01 0.10 -0.04 1.89 1.30 1xhnD1 ILE 137 HG12 -0.11 -0.07 0.03 -0.04 1.49 1.30 1xhnD1 ILE 137 HG13 -0.09 0.00 0.07 -0.04 1.21 1.15 1xhnD1 ILE 137 HG23 -0.23 0.04 -0.08 -0.04 0.93 0.61 1xhnD1 ILE 137 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 1xhnD1 ARG 138 H -0.03 0.35 -0.33 -0.55 8.46 7.90 1xhnD1 ARG 138 HA -0.13 0.11 0.97 -0.75 4.34 4.53 1xhnD1 ARG 138 HB2 -0.00 0.15 0.17 -0.04 1.90 2.17 1xhnD1 ARG 138 HB3 -0.21 -0.04 0.17 -0.04 1.80 1.68 1xhnD1 ARG 138 HG2 -0.09 -0.07 0.06 -0.04 1.67 1.52 1xhnD1 ARG 138 HG3 -0.07 -0.14 -0.19 -0.04 1.67 1.23 1xhnD1 ARG 138 HD2 -0.03 -0.12 0.10 -0.04 3.22 3.13 1xhnD1 ARG 138 HD3 -0.00 0.15 0.14 -0.04 3.22 3.47 1xhnD1 HIS 139 H 0.02 0.39 -0.10 -0.55 8.41 8.17 1xhnD1 HIS 139 HA -0.08 0.10 0.84 -0.75 4.63 4.73 1xhnD1 HIS 139 HB2 -0.15 0.07 0.08 -0.04 3.26 3.23 1xhnD1 HIS 139 HB3 -0.20 -0.17 0.14 -0.04 3.20 2.93 1xhnD1 HIS 139 HD2 0.06 -0.13 0.08 -0.04 6.97 6.93 1xhnD1 HIS 139 HE1 0.09 0.34 0.25 -0.04 7.75 8.38 1xhnD1 PRO 140 HA -0.20 0.19 0.41 -0.51 4.44 4.33 1xhnD1 PRO 140 HB2 -0.10 -0.06 -0.08 -0.04 2.28 2.00 1xhnD1 PRO 140 HB3 -0.09 0.03 0.09 -0.04 2.02 2.00 1xhnD1 PRO 140 HG2 -0.08 -0.06 0.01 -0.04 2.03 1.85 1xhnD1 PRO 140 HG3 -0.07 0.02 0.01 -0.04 2.03 1.94 1xhnD1 PRO 140 HD2 -0.12 0.23 -0.20 -0.04 3.68 3.55 1xhnD1 PRO 140 HD3 -0.10 0.24 -0.27 -0.04 3.65 3.48 1xhnD1 GLU 141 H -0.18 0.08 -0.55 -0.55 8.60 7.40 1xhnD1 GLU 141 HA -0.15 0.06 0.23 -0.75 4.29 3.68 1xhnD1 GLU 141 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1xhnD1 GLU 141 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1xhnD1 GLU 141 HG2 0.20 -0.04 0.08 -0.04 2.34 2.54 1xhnD1 GLU 141 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 1xhnD1 LYS 143 HA -0.52 -0.08 0.31 -0.75 4.32 3.28 1xhnD1 LYS 143 HB2 -0.25 0.09 -0.12 -0.04 1.87 1.54 1xhnD1 LYS 143 HB3 -0.17 -0.09 0.02 -0.04 1.79 1.51 1xhnD1 LYS 143 HG2 -0.34 -0.07 0.06 -0.04 1.46 1.06 1xhnD1 LYS 143 HG3 -0.65 0.07 0.09 -0.04 1.46 0.93 1xhnD1 LYS 143 HD2 -0.15 0.09 0.05 -0.04 1.69 1.64 1xhnD1 LYS 143 HD3 -0.08 -0.08 -0.00 -0.04 1.68 1.48 1xhnD1 LYS 143 HE2 0.11 -0.06 -0.02 -0.04 2.99 2.98 1xhnD1 LYS 143 HE3 -0.00 0.07 -0.05 -0.04 2.99 2.97 1xhnD1 THR 144 H -0.29 0.69 0.63 -0.55 8.28 8.77 1xhnD1 THR 144 HA -0.01 0.13 0.88 -0.75 4.39 4.63 1xhnD1 THR 144 HB 0.03 -0.11 0.15 -0.04 4.32 4.35 1xhnD1 THR 144 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 1xhnD1 TRP 145 H -0.07 0.18 -0.10 -0.55 7.97 7.43 1xhnD1 TRP 145 HA -0.09 0.03 0.32 -0.75 4.62 4.13 1xhnD1 TRP 145 HB2 -0.60 0.02 -0.07 -0.04 3.23 2.54 1xhnD1 TRP 145 HB3 -0.52 -0.02 -0.09 -0.04 3.23 2.56 1xhnD1 TRP 145 HD1 -0.15 -0.01 -0.08 -0.04 7.22 6.94 1xhnD1 TRP 145 HE1 -0.12 -0.05 0.01 -0.04 10.20 10.00 1xhnD1 TRP 145 HE3 -2.74 -0.03 -0.13 -0.04 7.59 4.65 1xhnD1 TRP 145 HZ2 -0.09 -0.02 0.01 -0.04 7.44 7.30 1xhnD1 TRP 145 HZ3 -0.54 0.14 -0.02 -0.04 7.13 6.67 1xhnD1 TRP 145 HH2 -0.10 -0.02 0.04 -0.04 7.19 7.07 1xhnD1 PRO 146 HA 0.14 0.05 0.42 -0.51 4.44 4.54 1xhnD1 PRO 146 HB2 -0.01 -0.14 0.05 -0.04 2.28 2.14 1xhnD1 PRO 146 HB3 0.01 0.07 0.14 -0.04 2.02 2.21 1xhnD1 PRO 146 HG2 -0.95 -0.03 0.11 -0.04 2.03 1.12 1xhnD1 PRO 146 HG3 -0.32 0.05 0.09 -0.04 2.03 1.81 1xhnD1 PRO 146 HD2 -0.02 0.08 0.19 -0.04 3.68 3.88 1xhnD1 PRO 146 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 1xhnD1 SER 147 H 0.18 0.20 0.20 -0.55 8.46 8.49 1xhnD1 SER 147 HA 0.33 0.12 0.42 -0.75 4.49 4.61 1xhnD1 SER 147 HB2 0.13 -0.04 0.14 -0.04 3.95 4.14 1xhnD1 SER 147 HB3 0.14 0.01 0.03 -0.04 3.93 4.07 1xhnD1 SER 148 H 0.16 0.05 -0.31 -0.55 8.46 7.82 1xhnD1 SER 148 HA 0.07 0.07 0.30 -0.75 4.49 4.19 1xhnD1 SER 148 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 1xhnD1 SER 148 HB3 0.10 -0.01 0.07 -0.04 3.93 4.05 1xhnD1 HIS 149 H 0.18 0.42 -0.47 -0.55 8.41 8.00 1xhnD1 HIS 149 HA -0.30 0.07 0.40 -0.75 4.63 4.04 1xhnD1 HIS 149 HB2 -0.96 0.17 -0.02 -0.04 3.26 2.41 1xhnD1 HIS 149 HB3 -0.98 -0.11 0.06 -0.04 3.20 2.13 1xhnD1 HIS 149 HD2 -0.27 -0.03 -0.02 -0.04 6.97 6.61 1xhnD1 HIS 149 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 1xhnD1 ASN 150 H -0.05 0.43 -0.41 -0.55 8.53 7.96 1xhnD1 ASN 150 HA 0.03 0.06 0.32 -0.75 4.76 4.41 1xhnD1 ASN 150 HB2 -0.09 0.05 -0.11 -0.04 2.88 2.68 1xhnD1 ASN 150 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 1xhnD1 ASN 150 HD21 -0.05 -0.04 -0.01 -0.04 7.03 6.89 1xhnD1 ASN 150 HD22 -0.09 -0.05 -0.10 -0.04 7.74 7.47 1xhnD1 TRP 151 H 0.00 0.02 -0.16 -0.55 7.97 7.28 1xhnD1 TRP 151 HA -0.24 0.24 0.41 -0.75 4.62 4.28 1xhnD1 TRP 151 HB2 -0.09 -0.04 -0.02 -0.04 3.23 3.04 1xhnD1 TRP 151 HB3 -1.35 0.01 -0.13 -0.04 3.23 1.72 1xhnD1 TRP 151 HD1 0.08 -0.01 -0.23 -0.04 7.22 7.02 1xhnD1 TRP 151 HE1 -0.05 0.09 -0.28 -0.04 10.20 9.91 1xhnD1 TRP 151 HE3 -0.57 0.06 -0.54 -0.04 7.59 6.50 1xhnD1 TRP 151 HZ2 -0.48 -0.03 -0.05 -0.04 7.44 6.83 1xhnD1 TRP 151 HZ3 -0.12 0.03 -0.04 -0.04 7.13 6.95 1xhnD1 TRP 151 HH2 -0.56 -0.03 -0.03 -0.04 7.19 6.53 1xhnD1 PHE 152 H -0.28 0.62 0.38 -0.55 8.34 8.50 1xhnD1 PHE 152 HA 0.12 0.12 0.57 -0.75 4.62 4.68 1xhnD1 PHE 152 HB2 0.14 -0.03 0.10 -0.04 3.15 3.32 1xhnD1 PHE 152 HB3 0.08 0.08 -0.02 -0.04 3.06 3.16 1xhnD1 PHE 152 HD2 0.07 0.19 -0.18 -0.04 7.28 7.31 1xhnD1 PHE 152 HE2 0.03 -0.05 -0.28 -0.04 7.38 7.04 1xhnD1 PHE 152 HZ 0.03 -0.02 -0.23 -0.04 7.32 7.06 1xhnD1 PHE 153 H 0.50 0.15 0.15 -0.55 8.34 8.58 1xhnD1 PHE 153 HA 0.29 0.31 0.99 -0.75 4.62 5.46 1xhnD1 PHE 153 HB2 0.13 -0.03 0.07 -0.04 3.15 3.27 1xhnD1 PHE 153 HB3 0.08 0.05 -0.01 -0.04 3.06 3.14 1xhnD1 PHE 153 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 1xhnD1 PHE 153 HE2 -0.31 0.04 -0.12 -0.04 7.38 6.95 1xhnD1 PHE 153 HZ -0.97 0.05 -0.08 -0.04 7.32 6.29 1xhnD1 ALA 154 H 0.38 0.71 0.41 -0.55 8.40 9.36 1xhnD1 ALA 154 HA 0.39 0.13 1.03 -0.75 4.34 5.14 1xhnD1 ALA 154 HB3 0.40 -0.01 -0.21 -0.04 1.41 1.56 1xhnD1 LYS 155 H 0.29 0.56 0.29 -0.55 8.42 9.02 1xhnD1 LYS 155 HA 0.11 0.35 0.84 -0.75 4.32 4.86 1xhnD1 LYS 155 HB2 -0.05 0.11 -0.01 -0.04 1.87 1.88 1xhnD1 LYS 155 HB3 0.32 -0.08 -0.17 -0.04 1.79 1.82 1xhnD1 LYS 155 HG2 0.17 -0.01 -0.07 -0.04 1.46 1.51 1xhnD1 LYS 155 HG3 0.10 0.02 -0.47 -0.04 1.46 1.06 1xhnD1 LYS 155 HD2 0.09 0.05 -0.10 -0.04 1.69 1.69 1xhnD1 LYS 155 HD3 0.21 -0.08 -0.09 -0.04 1.68 1.68 1xhnD1 LYS 155 HE2 0.09 -0.05 -0.06 -0.04 2.99 2.93 1xhnD1 LYS 155 HE3 0.07 0.01 -0.11 -0.04 2.99 2.91 1xhnD1 LEU 156 H 0.02 0.53 0.19 -0.55 8.37 8.57 1xhnD1 LEU 156 HA 0.20 0.21 0.78 -0.75 4.35 4.78 1xhnD1 LEU 156 HB2 0.40 -0.01 -0.08 -0.04 1.64 1.91 1xhnD1 LEU 156 HB3 0.11 0.03 0.11 -0.04 1.64 1.85 1xhnD1 LEU 156 HG 0.10 -0.06 -0.55 -0.04 1.64 1.09 1xhnD1 LEU 156 HD13 0.15 0.02 -0.36 -0.04 0.93 0.70 1xhnD1 LEU 156 HD23 0.13 0.01 -0.22 -0.04 0.89 0.77 1xhnD1 ASN 157 H 0.09 0.73 0.27 -0.55 8.53 9.07 1xhnD1 ASN 157 HA 0.07 0.09 0.76 -0.75 4.76 4.92 1xhnD1 ASN 157 HB2 0.05 -0.12 0.25 -0.04 2.88 3.01 1xhnD1 ASN 157 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 1xhnD1 ASN 157 HD21 0.06 -0.03 -0.08 -0.04 7.03 6.94 1xhnD1 ASN 157 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.66 1xhnD1 ILE 158 H 0.13 0.18 0.09 -0.55 8.25 8.10 1xhnD1 ILE 158 HA 0.04 0.18 0.34 -0.75 4.18 3.98 1xhnD1 ILE 158 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 1xhnD1 ILE 158 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.28 1xhnD1 ILE 158 HG13 0.05 0.04 -0.19 -0.04 1.21 1.07 1xhnD1 ILE 158 HG23 -0.21 -0.00 -0.15 -0.04 0.93 0.53 1xhnD1 ILE 158 HD13 -0.14 0.01 0.01 -0.04 0.88 0.72 1xhnD1 THR 159 H 0.03 0.55 0.57 -0.55 8.28 8.88 1xhnD1 THR 159 HA 0.00 0.18 1.11 -0.75 4.39 4.93 1xhnD1 THR 159 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1xhnD1 THR 159 HG23 0.06 0.00 -0.04 -0.04 1.22 1.20 1xhnD1 ASN 160 H -0.08 0.45 0.32 -0.55 8.53 8.67 1xhnD1 ASN 160 HA -0.36 0.15 0.90 -0.75 4.76 4.70 1xhnD1 ASN 160 HB2 -0.06 -0.03 0.05 -0.04 2.88 2.80 1xhnD1 ASN 160 HB3 -0.98 0.00 -0.00 -0.04 2.79 1.77 1xhnD1 ASN 160 HD21 -0.04 -0.03 -0.00 -0.04 7.03 6.91 1xhnD1 ASN 160 HD22 -0.28 -0.02 0.04 -0.04 7.74 7.44 1xhnD1 ILE 161 H -0.74 0.27 0.23 -0.55 8.25 7.47 1xhnD1 ILE 161 HA -0.23 0.18 0.96 -0.75 4.18 4.34 1xhnD1 ILE 161 HB -0.30 0.06 0.08 -0.04 1.89 1.68 1xhnD1 ILE 161 HG12 -0.44 0.11 -0.07 -0.04 1.49 1.06 1xhnD1 ILE 161 HG13 -0.33 -0.15 -0.74 -0.04 1.21 -0.06 1xhnD1 ILE 161 HG23 -0.18 0.01 -0.13 -0.04 0.93 0.59 1xhnD1 ILE 161 HD13 -0.52 -0.00 -0.31 -0.04 0.88 0.01 1xhnD1 TRP 162 H 0.26 0.32 0.26 -0.55 7.97 8.26 1xhnD1 TRP 162 HA -0.04 0.28 0.89 -0.75 4.62 4.99 1xhnD1 TRP 162 HB2 -0.04 0.02 0.05 -0.04 3.23 3.22 1xhnD1 TRP 162 HB3 -0.04 -0.01 -0.04 -0.04 3.23 3.09 1xhnD1 TRP 162 HD1 -0.01 -0.00 -0.10 -0.04 7.22 7.06 1xhnD1 TRP 162 HE1 -0.00 -0.01 -0.07 -0.04 10.20 10.08 1xhnD1 TRP 162 HE3 -0.02 0.08 -0.06 -0.04 7.59 7.54 1xhnD1 TRP 162 HZ2 0.00 -0.01 -0.07 -0.04 7.44 7.33 1xhnD1 TRP 162 HZ3 0.00 0.07 -0.13 -0.04 7.13 7.03 1xhnD1 TRP 162 HH2 0.01 0.01 -0.08 -0.04 7.19 7.09 1xhnD1 VAL 163 H 0.08 0.62 0.32 -0.55 8.24 8.71 1xhnD1 VAL 163 HA -0.00 0.22 0.98 -0.75 4.13 4.58 1xhnD1 VAL 163 HB -0.00 -0.06 0.14 -0.04 2.12 2.15 1xhnD1 VAL 163 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1xhnD1 VAL 163 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1xhnD1 LEU 164 H -0.18 0.80 0.30 -0.55 8.37 8.74 1xhnD1 LEU 164 HA -0.05 0.09 0.91 -0.75 4.35 4.55 1xhnD1 LEU 164 HB2 -0.78 0.17 0.25 -0.04 1.64 1.23 1xhnD1 LEU 164 HB3 -0.19 0.00 0.07 -0.04 1.64 1.48 1xhnD1 LEU 164 HG -0.08 0.02 -0.03 -0.04 1.64 1.51 1xhnD1 LEU 164 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1xhnD1 LEU 164 HD23 -0.07 -0.00 -0.23 -0.04 0.89 0.54 1xhnD1 ASP 165 H -0.01 0.12 0.05 -0.55 8.40 8.02 1xhnD1 ASP 165 HA -0.04 0.56 0.74 -0.75 4.63 5.14 1xhnD1 ASP 165 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1xhnD1 ASP 165 HB3 -0.03 -0.04 -0.32 -0.04 2.70 2.28 1xhnD1 TYR 166 H 0.01 0.24 0.15 -0.55 8.29 8.15 1xhnD1 TYR 166 HA -0.36 0.07 0.43 -0.75 4.56 3.95 1xhnD1 TYR 166 HB2 -0.11 0.01 -0.35 -0.04 3.06 2.57 1xhnD1 TYR 166 HB3 -0.07 0.20 -0.09 -0.04 2.98 2.97 1xhnD1 TYR 166 HD2 -0.12 0.18 0.07 -0.04 7.15 7.24 1xhnD1 TYR 166 HE2 -0.05 -0.00 0.01 -0.04 6.85 6.77 1xhnD1 PHE 167 H -1.07 0.08 0.10 -0.55 8.34 6.90 1xhnD1 PHE 167 HA -0.07 0.08 0.67 -0.75 4.62 4.54 1xhnD1 PHE 167 HB2 -0.22 0.00 0.11 -0.04 3.15 3.00 1xhnD1 PHE 167 HB3 -0.10 0.00 0.17 -0.04 3.06 3.09 1xhnD1 PHE 167 HD2 -0.21 0.02 0.00 -0.04 7.28 7.05 1xhnD1 PHE 167 HE2 -0.14 0.01 -0.00 -0.04 7.38 7.21 1xhnD1 PHE 167 HZ -0.12 0.02 -0.01 -0.04 7.32 7.17 1xhnD1 GLY 168 H 0.14 0.09 0.17 -0.55 8.43 8.28 1xhnD1 GLY 168 HA2 0.08 -0.03 0.31 -0.51 4.01 3.86 1xhnD1 GLY 168 HA3 0.11 0.20 0.61 -0.51 4.01 4.43 1xhnD1 GLY 169 H 0.10 0.03 -0.09 -0.55 8.43 7.92 1xhnD1 GLY 169 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 1xhnD1 GLY 169 HA3 0.06 0.19 0.76 -0.51 4.01 4.51 1xhnD1 PRO 170 HA 0.07 0.16 0.54 -0.51 4.44 4.70 1xhnD1 PRO 170 HB2 0.25 -0.01 -0.03 -0.04 2.28 2.45 1xhnD1 PRO 170 HB3 0.20 0.02 -0.00 -0.04 2.02 2.20 1xhnD1 PRO 170 HG2 0.05 0.03 0.05 -0.04 2.03 2.12 1xhnD1 PRO 170 HG3 0.04 0.04 0.03 -0.04 2.03 2.11 1xhnD1 PRO 170 HD2 0.08 0.11 0.21 -0.04 3.68 4.03 1xhnD1 PRO 170 HD3 0.05 0.04 0.21 -0.04 3.65 3.91 1xhnD1 LYS 171 H 0.06 0.80 0.43 -0.55 8.42 9.15 1xhnD1 LYS 171 HA 0.03 0.14 0.93 -0.75 4.32 4.67 1xhnD1 LYS 171 HB2 0.01 0.05 0.24 -0.04 1.87 2.13 1xhnD1 LYS 171 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1xhnD1 LYS 171 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1xhnD1 LYS 171 HG3 0.03 0.14 -0.13 -0.04 1.46 1.46 1xhnD1 LYS 171 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 1xhnD1 LYS 171 HD3 -0.02 -0.05 -0.00 -0.04 1.68 1.57 1xhnD1 LYS 171 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1xhnD1 LYS 171 HE3 0.05 0.03 -0.09 -0.04 2.99 2.94 1xhnD1 ILE 172 H -0.01 0.17 0.14 -0.55 8.25 7.99 1xhnD1 ILE 172 HA -0.24 0.33 0.95 -0.75 4.18 4.46 1xhnD1 ILE 172 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 1xhnD1 ILE 172 HG12 -0.27 0.00 0.02 -0.04 1.49 1.19 1xhnD1 ILE 172 HG13 -0.13 0.01 -0.11 -0.04 1.21 0.94 1xhnD1 ILE 172 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 1xhnD1 ILE 172 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 1xhnD1 VAL 173 H -0.25 0.56 0.23 -0.55 8.24 8.23 1xhnD1 VAL 173 HA -0.08 0.08 0.83 -0.75 4.13 4.20 1xhnD1 VAL 173 HB -0.14 0.03 -0.05 -0.04 2.12 1.93 1xhnD1 VAL 173 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 1xhnD1 VAL 173 HG23 -0.04 0.02 -0.38 -0.04 0.95 0.52 1xhnD1 THR 174 H -0.07 0.07 0.13 -0.55 8.28 7.86 1xhnD1 THR 174 HA -0.13 0.30 0.83 -0.75 4.39 4.64 1xhnD1 THR 174 HB -0.04 0.07 0.15 -0.04 4.32 4.46 1xhnD1 THR 174 HG23 -0.06 0.03 0.03 -0.04 1.22 1.18 1xhnD1 PRO 175 HA -0.09 0.12 0.38 -0.51 4.44 4.33 1xhnD1 PRO 175 HB2 0.06 -0.07 0.10 -0.04 2.28 2.34 1xhnD1 PRO 175 HB3 0.11 0.17 0.08 -0.04 2.02 2.35 1xhnD1 PRO 175 HG2 -0.02 0.12 0.08 -0.04 2.03 2.17 1xhnD1 PRO 175 HG3 -0.09 0.01 -0.26 -0.04 2.03 1.64 1xhnD1 PRO 175 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 1xhnD1 PRO 175 HD3 -0.12 0.22 0.18 -0.04 3.65 3.89 1xhnD1 GLU 176 H 0.03 0.10 -0.20 -0.55 8.60 7.99 1xhnD1 GLU 176 HA 0.13 0.14 0.25 -0.75 4.29 4.05 1xhnD1 GLU 176 HB2 0.04 0.00 0.06 -0.04 2.09 2.15 1xhnD1 GLU 176 HB3 0.02 0.00 0.08 -0.04 1.99 2.05 1xhnD1 GLU 176 HG2 0.03 0.04 -0.49 -0.04 2.34 1.88 1xhnD1 GLU 176 HG3 0.03 0.04 -0.04 -0.04 2.34 2.32 1xhnD1 GLU 177 H 0.01 0.02 -0.23 -0.55 8.60 7.85 1xhnD1 GLU 177 HA 0.00 0.05 0.33 -0.75 4.29 3.92 1xhnD1 GLU 177 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 1xhnD1 GLU 177 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 1xhnD1 GLU 177 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1xhnD1 GLU 177 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1xhnD1 TYR 178 H 0.05 0.51 -0.12 -0.55 8.29 8.18 1xhnD1 TYR 178 HA -0.14 -0.02 0.40 -0.75 4.56 4.06 1xhnD1 TYR 178 HB2 -0.21 -0.08 -0.03 -0.04 3.06 2.70 1xhnD1 TYR 178 HB3 -0.39 0.13 0.06 -0.04 2.98 2.75 1xhnD1 TYR 178 HD2 -0.85 -0.03 -0.09 -0.04 7.15 6.14 1xhnD1 TYR 178 HE2 -0.24 0.03 -0.25 -0.04 6.85 6.34 1xhnD1 TYR 179 H 0.03 0.43 -0.26 -0.55 8.29 7.94 1xhnD1 TYR 179 HA -0.16 0.19 0.69 -0.75 4.56 4.53 1xhnD1 TYR 179 HB2 0.03 -0.00 0.09 -0.04 3.06 3.13 1xhnD1 TYR 179 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1xhnD1 TYR 179 HD2 -0.00 0.05 0.02 -0.04 7.15 7.18 1xhnD1 TYR 179 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.77 1xhnD1 ASN 180 H 0.04 0.42 -0.11 -0.55 8.53 8.32 1xhnD1 ASN 180 HA 0.02 0.13 0.56 -0.75 4.76 4.72 1xhnD1 ASN 180 HB2 0.02 0.08 0.09 -0.04 2.88 3.03 1xhnD1 ASN 180 HB3 0.00 -0.11 0.10 -0.04 2.79 2.74 1xhnD1 ASN 180 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.94 1xhnD1 ASN 180 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 1xhnD1 VAL 181 H -0.06 0.23 -0.59 -0.55 8.24 7.26 1xhnD1 VAL 181 HA -0.04 -0.16 0.31 -0.75 4.13 3.49 1xhnD1 VAL 181 HB -0.14 0.21 0.02 -0.04 2.12 2.17 1xhnD1 VAL 181 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.66 1xhnD1 VAL 181 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.68 1xhnD1 THR 182 H -0.03 0.02 0.11 -0.55 8.28 7.83 1xhnD1 THR 182 HA -0.03 0.16 0.40 -0.75 4.39 4.17 1xhnD1 THR 182 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 1xhnD1 THR 182 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21