============================================================================= 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 49.763 75.285 0.237 -99.200 -91.000 HIS 18 0.900 56.276 77.166 5.272 -99.200 -91.000 TRP 22 1.040 53.540 89.746 -0.556 -99.200 -91.000 TRP6 22 1.020 51.448 90.844 -0.948 -99.200 -91.000 PHE 39 1.000 47.234 103.105 7.000 -99.200 -91.000 TYR 58 0.840 57.805 84.043 14.685 -99.200 -91.000 PHE 59 1.000 53.312 90.401 11.212 -99.200 -91.000 TYR 60 0.840 64.055 93.176 11.509 -99.200 -91.000 TYR 76 0.840 42.002 93.807 20.397 -99.200 -91.000 PHE 87 1.000 45.950 77.120 -6.137 -99.200 -91.000 HIS 91 0.900 45.241 74.973 -10.277 -99.200 -91.000 PHE 93 1.000 40.761 77.530 -8.851 -99.200 -91.000 HIS 102 0.900 39.768 85.675 0.848 -99.200 -91.000 HIS 120 0.900 66.956 79.726 11.244 -99.200 -91.000 PHE 123 1.000 67.221 89.217 10.338 -99.200 -91.000 HIS 126 0.900 60.516 88.283 3.836 -99.200 -91.000 TRP 131 1.040 65.319 95.815 5.311 -99.200 -91.000 TRP6 131 1.020 63.180 95.177 6.067 -99.200 -91.000 HIS 135 0.900 64.402 103.367 8.968 -99.200 -91.000 TRP 137 1.040 64.960 97.810 10.934 -99.200 -91.000 TRP6 137 1.020 62.985 98.141 9.698 -99.200 -91.000 PHE 138 1.000 58.806 96.530 17.095 -99.200 -91.000 PHE 139 1.000 63.976 89.838 15.027 -99.200 -91.000 TRP 148 1.040 36.067 84.855 10.002 -99.200 -91.000 TRP6 148 1.020 37.269 86.270 11.495 -99.200 -91.000 TYR 152 0.840 34.109 73.572 -2.840 -99.200 -91.000 PHE 153 1.000 32.111 77.457 -5.909 -99.200 -91.000 TYR 164 0.840 47.180 78.826 11.782 -99.200 -91.000 TYR 165 0.840 49.451 78.618 16.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhnA1 GLY 11 HA2 0.18 -0.01 0.13 -0.51 4.01 3.80 1xhnA1 GLY 11 HA3 0.15 -0.03 0.18 -0.51 4.01 3.81 1xhnA1 SER 12 H 0.06 0.10 0.06 -0.55 8.46 8.12 1xhnA1 SER 12 HA 0.04 0.21 0.97 -0.75 4.49 4.96 1xhnA1 SER 12 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 1xhnA1 SER 12 HB3 0.05 -0.01 0.00 -0.04 3.93 3.94 1xhnA1 LEU 13 H -0.19 0.06 0.12 -0.55 8.37 7.81 1xhnA1 LEU 13 HA -1.35 0.10 0.32 -0.75 4.35 2.66 1xhnA1 LEU 13 HB2 -0.40 -0.04 0.13 -0.04 1.64 1.29 1xhnA1 LEU 13 HB3 -0.14 -0.07 0.12 -0.04 1.64 1.51 1xhnA1 LEU 13 HG -0.25 0.27 -0.12 -0.04 1.64 1.49 1xhnA1 LEU 13 HD13 -0.43 -0.01 0.02 -0.04 0.93 0.47 1xhnA1 LEU 13 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 1xhnA1 PRO 14 HA -0.13 0.09 0.47 -0.51 4.44 4.36 1xhnA1 PRO 14 HB2 -0.09 0.02 -0.18 -0.04 2.28 1.99 1xhnA1 PRO 14 HB3 -0.08 -0.02 0.05 -0.04 2.02 1.93 1xhnA1 PRO 14 HG2 -0.03 0.09 -0.28 -0.04 2.03 1.77 1xhnA1 PRO 14 HG3 -0.11 0.10 -0.00 -0.04 2.03 1.98 1xhnA1 PRO 14 HD2 -0.36 0.03 0.10 -0.04 3.68 3.41 1xhnA1 PRO 14 HD3 -1.07 0.18 0.17 -0.04 3.65 2.88 1xhnA1 PRO 15 HA -0.08 0.05 0.45 -0.51 4.44 4.35 1xhnA1 PRO 15 HB2 -0.06 -0.10 0.08 -0.04 2.28 2.15 1xhnA1 PRO 15 HB3 -0.06 0.02 0.09 -0.04 2.02 2.02 1xhnA1 PRO 15 HG2 -0.05 0.03 0.08 -0.04 2.03 2.06 1xhnA1 PRO 15 HG3 -0.05 0.08 0.09 -0.04 2.03 2.10 1xhnA1 PRO 15 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 1xhnA1 PRO 15 HD3 -0.07 0.18 0.20 -0.04 3.65 3.92 1xhnA1 ARG 16 H -0.10 0.14 0.16 -0.55 8.46 8.11 1xhnA1 ARG 16 HA -0.07 0.16 0.22 -0.75 4.34 3.89 1xhnA1 ARG 16 HB2 -0.18 -0.09 0.10 -0.04 1.90 1.69 1xhnA1 ARG 16 HB3 -0.09 0.04 -0.05 -0.04 1.80 1.66 1xhnA1 ARG 16 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 1xhnA1 ARG 16 HG3 -0.06 0.01 0.08 -0.04 1.67 1.66 1xhnA1 ARG 16 HD2 0.01 -0.13 0.06 -0.04 3.22 3.12 1xhnA1 ARG 16 HD3 0.09 0.36 0.14 -0.04 3.22 3.76 1xhnA1 GLU 17 H -0.12 0.02 -0.28 -0.55 8.60 7.68 1xhnA1 GLU 17 HA -0.09 0.10 0.35 -0.75 4.29 3.90 1xhnA1 GLU 17 HB2 -0.11 0.00 0.05 -0.04 2.09 1.98 1xhnA1 GLU 17 HB3 -0.08 0.00 -0.04 -0.04 1.99 1.83 1xhnA1 GLU 17 HG2 -0.06 0.02 0.08 -0.04 2.34 2.34 1xhnA1 GLU 17 HG3 -0.06 -0.00 0.00 -0.04 2.34 2.24 1xhnA1 ASP 18 H -0.06 0.44 -0.54 -0.55 8.40 7.69 1xhnA1 ASP 18 HA -0.04 0.07 0.66 -0.75 4.63 4.57 1xhnA1 ASP 18 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 1xhnA1 ASP 18 HB3 -0.04 0.11 0.18 -0.04 2.70 2.91 1xhnA1 ALA 19 H -0.03 0.38 -0.02 -0.55 8.40 8.18 1xhnA1 ALA 19 HA -0.02 0.14 0.28 -0.75 4.34 3.99 1xhnA1 ALA 19 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 1xhnA1 ALA 20 H -0.01 0.07 -0.20 -0.55 8.40 7.72 1xhnA1 ALA 20 HA 0.06 0.08 0.35 -0.75 4.34 4.07 1xhnA1 ALA 20 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.27 1xhnA1 ARG 21 H -0.02 0.05 -0.25 -0.55 8.46 7.68 1xhnA1 ARG 21 HA -0.03 0.11 0.41 -0.75 4.34 4.07 1xhnA1 ARG 21 HB2 -0.03 0.11 0.08 -0.04 1.90 2.02 1xhnA1 ARG 21 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.71 1xhnA1 ARG 21 HG2 -0.03 0.05 0.02 -0.04 1.67 1.66 1xhnA1 ARG 21 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.53 1xhnA1 ARG 21 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1xhnA1 ARG 21 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.15 1xhnA1 VAL 22 H -0.01 0.55 -0.17 -0.55 8.24 8.06 1xhnA1 VAL 22 HA 0.03 0.04 0.47 -0.75 4.13 3.91 1xhnA1 VAL 22 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1xhnA1 VAL 22 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 1xhnA1 VAL 22 HG23 -0.07 0.05 -0.17 -0.04 0.95 0.72 1xhnA1 ALA 23 H 0.06 0.57 -0.22 -0.55 8.40 8.26 1xhnA1 ALA 23 HA 0.09 -0.01 0.28 -0.75 4.34 3.94 1xhnA1 ALA 23 HB3 0.16 0.02 0.04 -0.04 1.41 1.59 1xhnA1 ARG 24 H 0.03 0.48 -0.18 -0.55 8.46 8.24 1xhnA1 ARG 24 HA -0.08 0.01 0.42 -0.75 4.34 3.93 1xhnA1 ARG 24 HB2 -0.09 0.06 0.13 -0.04 1.90 1.96 1xhnA1 ARG 24 HB3 -0.15 -0.03 -0.09 -0.04 1.80 1.49 1xhnA1 ARG 24 HG2 -0.66 -0.04 0.08 -0.04 1.67 1.01 1xhnA1 ARG 24 HG3 -0.36 0.02 0.03 -0.04 1.67 1.32 1xhnA1 ARG 24 HD2 -1.10 -0.11 -0.03 -0.04 3.22 1.95 1xhnA1 ARG 24 HD3 -1.38 0.07 -0.12 -0.04 3.22 1.75 1xhnA1 PHE 25 H 0.16 0.62 -0.16 -0.55 8.34 8.41 1xhnA1 PHE 25 HA 0.01 0.00 0.54 -0.75 4.62 4.42 1xhnA1 PHE 25 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 1xhnA1 PHE 25 HB3 -0.05 0.07 0.17 -0.04 3.06 3.21 1xhnA1 PHE 25 HD2 -0.06 0.00 -0.14 -0.04 7.28 7.04 1xhnA1 PHE 25 HE2 -0.12 -0.03 -0.25 -0.04 7.38 6.94 1xhnA1 PHE 25 HZ -0.05 0.04 -0.12 -0.04 7.32 7.15 1xhnA1 VAL 26 H 0.17 0.58 -0.08 -0.55 8.24 8.36 1xhnA1 VAL 26 HA -0.15 -0.01 0.45 -0.75 4.13 3.67 1xhnA1 VAL 26 HB 0.04 0.09 0.06 -0.04 2.12 2.27 1xhnA1 VAL 26 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 1xhnA1 VAL 26 HG23 0.09 0.00 -0.06 -0.04 0.95 0.94 1xhnA1 THR 27 H 0.05 0.62 -0.10 -0.55 8.28 8.29 1xhnA1 THR 27 HA -0.01 0.02 0.35 -0.75 4.39 4.01 1xhnA1 THR 27 HB 0.09 0.04 0.11 -0.04 4.32 4.51 1xhnA1 THR 27 HG23 0.07 0.01 -0.26 -0.04 1.22 1.01 1xhnA1 HIS 28 H 0.01 0.54 -0.22 -0.55 8.41 8.20 1xhnA1 HIS 28 HA -0.08 -0.04 0.47 -0.75 4.63 4.22 1xhnA1 HIS 28 HB2 -0.09 -0.05 0.06 -0.04 3.26 3.14 1xhnA1 HIS 28 HB3 -0.17 0.10 0.09 -0.04 3.20 3.18 1xhnA1 HIS 28 HD2 -0.11 0.03 -0.11 -0.04 6.97 6.73 1xhnA1 HIS 28 HE1 -0.04 0.20 -0.30 -0.04 7.75 7.56 1xhnA1 VAL 29 H -0.35 0.58 -0.11 -0.55 8.24 7.81 1xhnA1 VAL 29 HA -0.36 0.05 0.50 -0.75 4.13 3.57 1xhnA1 VAL 29 HB -0.26 -0.11 0.12 -0.04 2.12 1.84 1xhnA1 VAL 29 HG13 -0.72 0.02 -0.01 -0.04 0.97 0.22 1xhnA1 VAL 29 HG23 -0.37 0.02 -0.06 -0.04 0.95 0.50 1xhnA1 SER 30 H -0.18 0.33 -0.57 -0.55 8.46 7.50 1xhnA1 SER 30 HA -0.20 -0.04 0.62 -0.75 4.49 4.11 1xhnA1 SER 30 HB2 -0.10 0.11 0.08 -0.04 3.95 4.00 1xhnA1 SER 30 HB3 -0.20 0.10 0.02 -0.04 3.93 3.80 1xhnA1 ASP 31 H -0.07 0.09 0.23 -0.55 8.40 8.10 1xhnA1 ASP 31 HA 0.11 0.34 0.99 -0.75 4.63 5.31 1xhnA1 ASP 31 HB2 0.29 -0.07 0.11 -0.04 2.71 3.00 1xhnA1 ASP 31 HB3 0.18 -0.03 0.20 -0.04 2.70 3.01 1xhnA1 TRP 32 H -0.15 0.25 0.11 -0.55 7.97 7.63 1xhnA1 TRP 32 HA 0.15 0.15 0.70 -0.75 4.62 4.87 1xhnA1 TRP 32 HB2 0.10 0.04 0.03 -0.04 3.23 3.36 1xhnA1 TRP 32 HB3 0.14 0.01 -0.12 -0.04 3.23 3.21 1xhnA1 TRP 32 HD1 0.08 -0.02 -0.08 -0.04 7.22 7.16 1xhnA1 TRP 32 HE1 0.04 0.05 0.03 -0.04 10.20 10.28 1xhnA1 TRP 32 HE3 0.06 0.12 -0.16 -0.04 7.59 7.57 1xhnA1 TRP 32 HZ2 0.04 0.01 -0.00 -0.04 7.44 7.45 1xhnA1 TRP 32 HZ3 0.03 -0.05 -0.15 -0.04 7.13 6.92 1xhnA1 TRP 32 HH2 0.02 -0.04 -0.06 -0.04 7.19 7.08 1xhnA1 GLY 33 H 0.46 0.57 0.33 -0.55 8.43 9.24 1xhnA1 GLY 33 HA2 -0.13 0.15 0.50 -0.51 4.01 4.01 1xhnA1 GLY 33 HA3 0.09 0.08 0.36 -0.51 4.01 4.03 1xhnA1 ALA 34 H 0.11 0.62 0.28 -0.55 8.40 8.85 1xhnA1 ALA 34 HA 0.17 0.27 1.07 -0.75 4.34 5.10 1xhnA1 ALA 34 HB3 0.12 -0.02 0.07 -0.04 1.41 1.53 1xhnA1 LEU 35 H 0.06 0.57 0.32 -0.55 8.37 8.78 1xhnA1 LEU 35 HA 0.06 0.32 1.11 -0.75 4.35 5.08 1xhnA1 LEU 35 HB2 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1xhnA1 LEU 35 HB3 -0.02 -0.10 -0.00 -0.04 1.64 1.48 1xhnA1 LEU 35 HG 0.02 0.12 -0.24 -0.04 1.64 1.50 1xhnA1 LEU 35 HD13 -0.00 0.02 -0.24 -0.04 0.93 0.67 1xhnA1 LEU 35 HD23 -0.16 -0.03 -0.21 -0.04 0.89 0.46 1xhnA1 ALA 36 H 0.05 0.76 0.40 -0.55 8.40 9.06 1xhnA1 ALA 36 HA 0.05 0.34 1.08 -0.75 4.34 5.05 1xhnA1 ALA 36 HB3 0.03 -0.04 0.13 -0.04 1.41 1.49 1xhnA1 THR 37 H 0.14 0.52 0.36 -0.55 8.28 8.74 1xhnA1 THR 37 HA 0.09 0.29 0.78 -0.75 4.39 4.81 1xhnA1 THR 37 HB 0.07 0.05 0.09 -0.04 4.32 4.50 1xhnA1 THR 37 HG23 0.07 0.03 -0.22 -0.04 1.22 1.06 1xhnA1 ILE 38 H 0.07 0.29 0.14 -0.55 8.25 8.20 1xhnA1 ILE 38 HA 0.07 0.23 0.93 -0.75 4.18 4.65 1xhnA1 ILE 38 HB 0.05 0.01 0.09 -0.04 1.89 2.00 1xhnA1 ILE 38 HG12 0.08 0.01 -0.05 -0.04 1.49 1.49 1xhnA1 ILE 38 HG13 0.07 -0.02 -0.02 -0.04 1.21 1.20 1xhnA1 ILE 38 HG23 0.03 0.05 -0.18 -0.04 0.93 0.79 1xhnA1 ILE 38 HD13 0.05 0.02 -0.12 -0.04 0.88 0.79 1xhnA1 SER 39 H 0.04 0.83 0.12 -0.55 8.46 8.90 1xhnA1 SER 39 HA -0.14 -0.01 0.31 -0.75 4.49 3.90 1xhnA1 SER 39 HB2 -0.01 0.10 -0.01 -0.04 3.95 3.99 1xhnA1 SER 39 HB3 -0.02 0.15 0.03 -0.04 3.93 4.05 1xhnA1 THR 40 H -0.12 0.13 0.14 -0.55 8.28 7.88 1xhnA1 THR 40 HA -0.04 0.20 0.82 -0.75 4.39 4.62 1xhnA1 THR 40 HB -0.04 -0.02 0.14 -0.04 4.32 4.35 1xhnA1 THR 40 HG23 -0.03 0.06 -0.00 -0.04 1.22 1.20 1xhnA1 LEU 41 H -0.13 0.04 -0.12 -0.55 8.37 7.61 1xhnA1 LEU 41 HA -0.08 0.12 0.62 -0.75 4.35 4.25 1xhnA1 LEU 41 HB2 -0.11 0.01 -0.00 -0.04 1.64 1.50 1xhnA1 LEU 41 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.41 1xhnA1 LEU 41 HG -0.22 -0.01 0.02 -0.04 1.64 1.38 1xhnA1 LEU 41 HD13 -0.19 0.02 -0.01 -0.04 0.93 0.71 1xhnA1 LEU 41 HD23 -0.09 0.02 0.02 -0.04 0.89 0.79 1xhnA1 GLU 42 H -0.04 0.18 0.15 -0.55 8.60 8.35 1xhnA1 GLU 42 HA -0.02 0.12 0.32 -0.75 4.29 3.95 1xhnA1 GLU 42 HB2 -0.02 0.05 0.15 -0.04 2.09 2.22 1xhnA1 GLU 42 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.98 1xhnA1 GLU 42 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 1xhnA1 GLU 42 HG3 -0.01 0.03 -0.22 -0.04 2.34 2.09 1xhnA1 ALA 43 H -0.02 0.03 -0.23 -0.55 8.40 7.63 1xhnA1 ALA 43 HA -0.01 0.07 0.29 -0.75 4.34 3.94 1xhnA1 ALA 43 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 1xhnA1 VAL 44 H -0.02 0.25 -0.50 -0.55 8.24 7.42 1xhnA1 VAL 44 HA 0.01 0.22 0.80 -0.75 4.13 4.40 1xhnA1 VAL 44 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1xhnA1 VAL 44 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1xhnA1 VAL 44 HG23 0.00 -0.04 -0.09 -0.04 0.95 0.77 1xhnA1 ARG 45 H -0.01 0.26 -0.11 -0.55 8.46 8.04 1xhnA1 ARG 45 HA -0.02 0.05 0.10 -0.75 4.34 3.71 1xhnA1 ARG 45 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.71 1xhnA1 ARG 45 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1xhnA1 ARG 45 HG2 -0.00 0.02 -0.16 -0.04 1.67 1.48 1xhnA1 ARG 45 HG3 -0.02 0.01 0.01 -0.04 1.67 1.64 1xhnA1 ARG 45 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1xhnA1 ARG 45 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1xhnA1 GLY 46 H -0.00 0.70 0.26 -0.55 8.43 8.84 1xhnA1 GLY 46 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1xhnA1 GLY 46 HA3 0.01 0.07 0.59 -0.51 4.01 4.17 1xhnA1 ARG 47 H 0.02 0.52 -0.22 -0.55 8.46 8.23 1xhnA1 ARG 47 HA 0.03 0.08 0.53 -0.75 4.34 4.23 1xhnA1 ARG 47 HB2 0.05 0.19 0.16 -0.04 1.90 2.25 1xhnA1 ARG 47 HB3 0.07 0.10 0.03 -0.04 1.80 1.96 1xhnA1 ARG 47 HG2 0.03 -0.02 0.06 -0.04 1.67 1.69 1xhnA1 ARG 47 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1xhnA1 ARG 47 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 1xhnA1 ARG 47 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 1xhnA1 PRO 48 HA 0.08 0.23 0.73 -0.51 4.44 4.98 1xhnA1 PRO 48 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1xhnA1 PRO 48 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1xhnA1 PRO 48 HG2 0.02 -0.01 0.12 -0.04 2.03 2.12 1xhnA1 PRO 48 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1xhnA1 PRO 48 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 1xhnA1 PRO 48 HD3 0.03 0.18 0.23 -0.04 3.65 4.04 1xhnA1 PHE 49 H 0.18 0.74 0.42 -0.55 8.34 9.12 1xhnA1 PHE 49 HA 0.01 0.11 0.80 -0.75 4.62 4.78 1xhnA1 PHE 49 HB2 0.01 0.01 -0.12 -0.04 3.15 3.00 1xhnA1 PHE 49 HB3 0.01 -0.06 -0.07 -0.04 3.06 2.90 1xhnA1 PHE 49 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 1xhnA1 PHE 49 HE2 -0.00 -0.07 -0.04 -0.04 7.38 7.22 1xhnA1 PHE 49 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 1xhnA1 ALA 50 H -0.67 0.18 0.18 -0.55 8.40 7.55 1xhnA1 ALA 50 HA -0.08 0.37 0.89 -0.75 4.34 4.77 1xhnA1 ALA 50 HB3 -0.12 -0.01 -0.04 -0.04 1.41 1.21 1xhnA1 ASP 51 H -0.04 0.39 0.25 -0.55 8.40 8.45 1xhnA1 ASP 51 HA -0.09 0.05 0.67 -0.75 4.63 4.50 1xhnA1 ASP 51 HB2 0.05 0.06 -0.36 -0.04 2.71 2.42 1xhnA1 ASP 51 HB3 0.07 0.04 -0.12 -0.04 2.70 2.66 1xhnA1 VAL 52 H 0.01 0.13 0.19 -0.55 8.24 8.01 1xhnA1 VAL 52 HA 0.17 0.32 0.81 -0.75 4.13 4.68 1xhnA1 VAL 52 HB -0.06 -0.07 0.19 -0.04 2.12 2.14 1xhnA1 VAL 52 HG13 -0.17 0.02 -0.09 -0.04 0.97 0.69 1xhnA1 VAL 52 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1xhnA1 LEU 53 H 0.23 0.66 0.39 -0.55 8.37 9.11 1xhnA1 LEU 53 HA 0.14 0.09 0.90 -0.75 4.35 4.73 1xhnA1 LEU 53 HB2 0.14 0.01 -0.03 -0.04 1.64 1.72 1xhnA1 LEU 53 HB3 0.17 0.13 0.00 -0.04 1.64 1.90 1xhnA1 LEU 53 HG 0.01 -0.06 -0.35 -0.04 1.64 1.20 1xhnA1 LEU 53 HD13 -0.40 -0.00 -0.16 -0.04 0.93 0.33 1xhnA1 LEU 53 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 1xhnA1 SER 54 H 0.19 0.06 0.17 -0.55 8.46 8.33 1xhnA1 SER 54 HA 0.28 0.20 0.87 -0.75 4.49 5.09 1xhnA1 SER 54 HB2 0.05 -0.11 0.19 -0.04 3.95 4.04 1xhnA1 SER 54 HB3 -0.76 0.12 0.12 -0.04 3.93 3.37 1xhnA1 LEU 55 H 0.28 0.78 0.22 -0.55 8.37 9.10 1xhnA1 LEU 55 HA 0.14 0.19 0.57 -0.75 4.35 4.50 1xhnA1 LEU 55 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.49 1xhnA1 LEU 55 HB3 0.30 -0.01 -0.24 -0.04 1.64 1.64 1xhnA1 LEU 55 HG 0.18 -0.05 -0.58 -0.04 1.64 1.14 1xhnA1 LEU 55 HD13 0.03 0.01 -0.33 -0.04 0.93 0.59 1xhnA1 LEU 55 HD23 0.23 0.01 -0.40 -0.04 0.89 0.68 1xhnA1 SER 56 H 0.06 0.39 0.26 -0.55 8.46 8.63 1xhnA1 SER 56 HA 0.08 0.25 0.50 -0.75 4.49 4.57 1xhnA1 SER 56 HB2 0.19 0.14 -0.08 -0.04 3.95 4.15 1xhnA1 SER 56 HB3 0.14 -0.14 -0.29 -0.04 3.93 3.59 1xhnA1 ASP 57 H 0.07 0.32 0.12 -0.55 8.40 8.37 1xhnA1 ASP 57 HA 0.08 0.42 1.16 -0.75 4.63 5.54 1xhnA1 ASP 57 HB2 0.04 -0.27 0.08 -0.04 2.71 2.52 1xhnA1 ASP 57 HB3 0.03 0.12 -0.29 -0.04 2.70 2.52 1xhnA1 GLY 58 H 0.10 0.18 -0.04 -0.55 8.43 8.12 1xhnA1 GLY 58 HA2 0.05 -0.01 0.38 -0.51 4.01 3.91 1xhnA1 GLY 58 HA3 0.08 0.33 0.70 -0.51 4.01 4.61 1xhnA1 PRO 59 HA -0.05 0.22 0.57 -0.51 4.44 4.67 1xhnA1 PRO 59 HB2 -0.02 0.04 -0.04 -0.04 2.28 2.22 1xhnA1 PRO 59 HB3 -0.20 0.06 0.05 -0.04 2.02 1.89 1xhnA1 PRO 59 HG2 0.03 -0.03 -0.10 -0.04 2.03 1.88 1xhnA1 PRO 59 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 1xhnA1 PRO 59 HD2 0.02 0.23 0.20 -0.04 3.68 4.09 1xhnA1 PRO 59 HD3 -0.06 0.11 0.09 -0.04 3.65 3.74 1xhnA1 PRO 60 HA 0.16 0.12 0.34 -0.51 4.44 4.54 1xhnA1 PRO 60 HB2 0.02 -0.01 0.23 -0.04 2.28 2.47 1xhnA1 PRO 60 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1xhnA1 PRO 60 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 1xhnA1 PRO 60 HG3 -0.03 0.12 0.07 -0.04 2.03 2.15 1xhnA1 PRO 60 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 1xhnA1 PRO 60 HD3 -0.04 0.15 0.20 -0.04 3.65 3.91 1xhnA1 GLY 61 H 0.02 0.10 0.39 -0.55 8.43 8.40 1xhnA1 GLY 61 HA2 -0.03 0.01 0.26 -0.51 4.01 3.74 1xhnA1 GLY 61 HA3 -0.00 0.13 0.71 -0.51 4.01 4.34 1xhnA1 ALA 62 H -0.05 0.22 0.14 -0.55 8.40 8.16 1xhnA1 ALA 62 HA -0.06 0.17 0.64 -0.75 4.34 4.33 1xhnA1 ALA 62 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1xhnA1 GLY 63 H -0.40 0.07 -0.00 -0.55 8.43 7.54 1xhnA1 GLY 63 HA2 -0.00 0.20 0.45 -0.51 4.01 4.16 1xhnA1 GLY 63 HA3 -0.46 0.02 0.27 -0.51 4.01 3.32 1xhnA1 SER 64 H 0.04 0.73 0.42 -0.55 8.46 9.10 1xhnA1 SER 64 HA -0.01 0.14 0.46 -0.75 4.49 4.33 1xhnA1 SER 64 HB2 0.03 -0.04 0.16 -0.04 3.95 4.07 1xhnA1 SER 64 HB3 0.05 0.07 0.14 -0.04 3.93 4.15 1xhnA1 GLY 65 H 0.01 0.07 -0.22 -0.55 8.43 7.74 1xhnA1 GLY 65 HA2 -0.01 0.01 0.24 -0.51 4.01 3.73 1xhnA1 GLY 65 HA3 -0.17 0.16 0.63 -0.51 4.01 4.12 1xhnA1 VAL 66 H 0.05 0.03 -0.34 -0.55 8.24 7.43 1xhnA1 VAL 66 HA 0.14 0.16 0.39 -0.75 4.13 4.07 1xhnA1 VAL 66 HB -0.39 -0.05 0.10 -0.04 2.12 1.74 1xhnA1 VAL 66 HG13 -0.57 0.01 -0.23 -0.04 0.97 0.13 1xhnA1 VAL 66 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 1xhnA1 PRO 67 HA -0.23 0.11 0.41 -0.51 4.44 4.22 1xhnA1 PRO 67 HB2 -0.36 -0.12 0.05 -0.04 2.28 1.81 1xhnA1 PRO 67 HB3 -0.16 0.07 -0.06 -0.04 2.02 1.84 1xhnA1 PRO 67 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1xhnA1 PRO 67 HG3 0.00 0.11 -0.01 -0.04 2.03 2.10 1xhnA1 PRO 67 HD2 -0.07 0.08 0.29 -0.04 3.68 3.95 1xhnA1 PRO 67 HD3 0.05 0.22 0.34 -0.04 3.65 4.23 1xhnA1 TYR 68 H -0.18 0.58 0.33 -0.55 8.29 8.47 1xhnA1 TYR 68 HA -0.17 0.21 0.99 -0.75 4.56 4.83 1xhnA1 TYR 68 HB2 -0.04 0.08 0.19 -0.04 3.06 3.25 1xhnA1 TYR 68 HB3 0.03 -0.05 0.09 -0.04 2.98 3.01 1xhnA1 TYR 68 HD2 -0.00 0.13 0.03 -0.04 7.15 7.26 1xhnA1 TYR 68 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.69 1xhnA1 PHE 69 H 0.26 0.57 0.31 -0.55 8.34 8.92 1xhnA1 PHE 69 HA 0.19 0.29 0.83 -0.75 4.62 5.17 1xhnA1 PHE 69 HB2 0.14 -0.11 -0.13 -0.04 3.15 3.01 1xhnA1 PHE 69 HB3 0.14 -0.00 -0.10 -0.04 3.06 3.05 1xhnA1 PHE 69 HD2 0.14 0.11 -0.23 -0.04 7.28 7.25 1xhnA1 PHE 69 HE2 0.10 -0.00 -0.30 -0.04 7.38 7.14 1xhnA1 PHE 69 HZ 0.08 0.01 -0.20 -0.04 7.32 7.17 1xhnA1 TYR 70 H 0.38 0.27 0.07 -0.55 8.29 8.46 1xhnA1 TYR 70 HA 0.04 0.26 0.91 -0.75 4.56 5.01 1xhnA1 TYR 70 HB2 0.09 0.01 -0.08 -0.04 3.06 3.04 1xhnA1 TYR 70 HB3 0.03 -0.01 0.12 -0.04 2.98 3.08 1xhnA1 TYR 70 HD2 -0.71 0.01 -0.18 -0.04 7.15 6.23 1xhnA1 TYR 70 HE2 -0.75 -0.00 -0.22 -0.04 6.85 5.83 1xhnA1 LEU 71 H -0.27 0.69 0.26 -0.55 8.37 8.50 1xhnA1 LEU 71 HA 0.18 0.13 0.71 -0.75 4.35 4.62 1xhnA1 LEU 71 HB2 -1.06 0.06 -0.13 -0.04 1.64 0.47 1xhnA1 LEU 71 HB3 -0.23 -0.03 -0.13 -0.04 1.64 1.21 1xhnA1 LEU 71 HG 0.08 -0.04 -0.42 -0.04 1.64 1.21 1xhnA1 LEU 71 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.67 1xhnA1 LEU 71 HD23 0.04 0.04 -0.23 -0.04 0.89 0.70 1xhnA1 SER 72 H -0.07 0.12 0.18 -0.55 8.46 8.14 1xhnA1 SER 72 HA -0.29 0.45 0.83 -0.75 4.49 4.73 1xhnA1 SER 72 HB2 -1.81 0.06 -0.13 -0.04 3.95 2.03 1xhnA1 SER 72 HB3 -0.60 -0.11 0.08 -0.04 3.93 3.26 1xhnA1 PRO 73 HA 0.06 0.05 0.47 -0.51 4.44 4.51 1xhnA1 PRO 73 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 1xhnA1 PRO 73 HB3 -0.03 0.01 0.05 -0.04 2.02 2.01 1xhnA1 PRO 73 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1xhnA1 PRO 73 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1xhnA1 PRO 73 HD2 -0.14 0.35 0.26 -0.04 3.68 4.10 1xhnA1 PRO 73 HD3 0.22 0.30 0.21 -0.04 3.65 4.34 1xhnA1 LEU 74 H -0.22 0.17 -0.30 -0.55 8.37 7.47 1xhnA1 LEU 74 HA -0.13 0.10 0.50 -0.75 4.35 4.06 1xhnA1 LEU 74 HB2 -0.29 -0.01 -0.01 -0.04 1.64 1.29 1xhnA1 LEU 74 HB3 -0.21 -0.02 0.06 -0.04 1.64 1.42 1xhnA1 LEU 74 HG -0.32 0.05 0.01 -0.04 1.64 1.34 1xhnA1 LEU 74 HD13 -0.72 0.00 -0.01 -0.04 0.93 0.15 1xhnA1 LEU 74 HD23 -0.19 0.00 -0.04 -0.04 0.89 0.63 1xhnA1 GLN 75 H -0.08 0.47 -0.35 -0.55 8.47 7.96 1xhnA1 GLN 75 HA -0.03 0.11 0.49 -0.75 4.36 4.17 1xhnA1 GLN 75 HB2 -0.00 0.11 0.15 -0.04 2.15 2.37 1xhnA1 GLN 75 HB3 0.02 -0.15 0.05 -0.04 2.02 1.90 1xhnA1 GLN 75 HG2 0.02 0.04 0.05 -0.04 2.40 2.47 1xhnA1 GLN 75 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.34 1xhnA1 GLN 75 HE21 0.10 0.09 0.04 -0.04 6.97 7.17 1xhnA1 GLN 75 HE22 0.06 -0.01 0.05 -0.04 7.69 7.76 1xhnA1 LEU 76 H 0.00 0.18 0.18 -0.55 8.37 8.19 1xhnA1 LEU 76 HA -0.10 0.09 0.42 -0.75 4.35 4.01 1xhnA1 LEU 76 HB2 0.09 -0.01 0.12 -0.04 1.64 1.81 1xhnA1 LEU 76 HB3 -0.32 0.02 -0.01 -0.04 1.64 1.27 1xhnA1 LEU 76 HG -0.01 0.03 0.12 -0.04 1.64 1.73 1xhnA1 LEU 76 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1xhnA1 LEU 76 HD23 -0.13 0.00 0.02 -0.04 0.89 0.75 1xhnA1 SER 77 H 0.06 0.09 -0.20 -0.55 8.46 7.86 1xhnA1 SER 77 HA 0.07 0.10 0.25 -0.75 4.49 4.15 1xhnA1 SER 77 HB2 0.03 -0.02 -0.06 -0.04 3.95 3.86 1xhnA1 SER 77 HB3 0.03 0.09 -0.13 -0.04 3.93 3.88 1xhnA1 VAL 78 H 0.02 0.10 -0.41 -0.55 8.24 7.39 1xhnA1 VAL 78 HA 0.08 0.07 0.27 -0.75 4.13 3.80 1xhnA1 VAL 78 HB 0.04 0.15 0.10 -0.04 2.12 2.37 1xhnA1 VAL 78 HG13 0.24 -0.01 -0.25 -0.04 0.97 0.91 1xhnA1 VAL 78 HG23 0.05 -0.03 -0.14 -0.04 0.95 0.79 1xhnA1 SER 79 H -0.02 0.54 -0.07 -0.55 8.46 8.36 1xhnA1 SER 79 HA -0.02 0.04 0.50 -0.75 4.49 4.26 1xhnA1 SER 79 HB2 -0.05 0.00 0.06 -0.04 3.95 3.91 1xhnA1 SER 79 HB3 -0.05 0.12 0.07 -0.04 3.93 4.03 1xhnA1 ASN 80 H -0.04 0.41 -0.37 -0.55 8.53 7.97 1xhnA1 ASN 80 HA -0.03 -0.04 0.46 -0.75 4.76 4.40 1xhnA1 ASN 80 HB2 0.00 0.20 0.13 -0.04 2.88 3.17 1xhnA1 ASN 80 HB3 0.01 0.10 0.06 -0.04 2.79 2.91 1xhnA1 ASN 80 HD21 -0.47 -0.14 -0.18 -0.04 7.03 6.19 1xhnA1 ASN 80 HD22 0.02 0.01 -0.21 -0.04 7.74 7.51 1xhnA1 LEU 81 H 0.02 0.36 -0.10 -0.55 8.37 8.10 1xhnA1 LEU 81 HA 0.03 0.36 0.23 -0.75 4.35 4.21 1xhnA1 LEU 81 HB2 0.07 -0.02 0.04 -0.04 1.64 1.69 1xhnA1 LEU 81 HB3 0.05 -0.00 0.02 -0.04 1.64 1.68 1xhnA1 LEU 81 HG 0.04 0.14 0.02 -0.04 1.64 1.80 1xhnA1 LEU 81 HD13 0.04 -0.05 -0.19 -0.04 0.93 0.69 1xhnA1 LEU 81 HD23 0.05 0.04 -0.05 -0.04 0.89 0.88 1xhnA1 GLN 82 H 0.01 0.42 -0.36 -0.55 8.47 8.00 1xhnA1 GLN 82 HA -0.01 0.01 0.41 -0.75 4.36 4.01 1xhnA1 GLN 82 HB2 -0.01 0.16 0.11 -0.04 2.15 2.36 1xhnA1 GLN 82 HB3 -0.02 -0.08 0.00 -0.04 2.02 1.88 1xhnA1 GLN 82 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 1xhnA1 GLN 82 HG3 0.01 0.18 -0.03 -0.04 2.39 2.51 1xhnA1 GLN 82 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1xhnA1 GLN 82 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 1xhnA1 GLU 83 H -0.01 0.30 -0.23 -0.55 8.60 8.12 1xhnA1 GLU 83 HA -0.01 0.08 0.79 -0.75 4.29 4.39 1xhnA1 GLU 83 HB2 -0.01 0.12 0.10 -0.04 2.09 2.27 1xhnA1 GLU 83 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 1xhnA1 GLU 83 HG2 -0.02 0.13 0.06 -0.04 2.34 2.47 1xhnA1 GLU 83 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.24 1xhnA1 ASN 84 H 0.01 0.66 0.04 -0.55 8.53 8.69 1xhnA1 ASN 84 HA 0.00 0.08 0.57 -0.75 4.76 4.66 1xhnA1 ASN 84 HB2 0.05 0.03 -0.03 -0.04 2.88 2.90 1xhnA1 ASN 84 HB3 0.06 0.02 0.15 -0.04 2.79 2.97 1xhnA1 ASN 84 HD21 0.20 -0.04 0.01 -0.04 7.03 7.16 1xhnA1 ASN 84 HD22 0.10 0.00 0.01 -0.04 7.74 7.81 1xhnA1 PRO 85 HA -0.01 0.14 0.56 -0.51 4.44 4.62 1xhnA1 PRO 85 HB2 -0.10 -0.09 0.14 -0.04 2.28 2.19 1xhnA1 PRO 85 HB3 -0.05 0.14 0.16 -0.04 2.02 2.23 1xhnA1 PRO 85 HG2 -0.43 -0.05 0.01 -0.04 2.03 1.53 1xhnA1 PRO 85 HG3 -0.15 0.01 0.05 -0.04 2.03 1.90 1xhnA1 PRO 85 HD2 -0.19 0.01 0.18 -0.04 3.68 3.64 1xhnA1 PRO 85 HD3 -0.08 0.21 0.04 -0.04 3.65 3.78 1xhnA1 TYR 86 H -0.02 0.00 -0.32 -0.55 8.29 7.40 1xhnA1 TYR 86 HA 0.06 0.21 0.70 -0.75 4.56 4.78 1xhnA1 TYR 86 HB2 0.04 -0.05 0.07 -0.04 3.06 3.09 1xhnA1 TYR 86 HB3 0.06 0.02 0.02 -0.04 2.98 3.03 1xhnA1 TYR 86 HD2 0.05 0.10 -0.00 -0.04 7.15 7.26 1xhnA1 TYR 86 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 1xhnA1 ALA 87 H 0.22 0.71 0.49 -0.55 8.40 9.27 1xhnA1 ALA 87 HA 0.12 0.26 0.79 -0.75 4.34 4.75 1xhnA1 ALA 87 HB3 0.09 -0.01 -0.14 -0.04 1.41 1.31 1xhnA1 THR 88 H 0.08 0.44 0.32 -0.55 8.28 8.58 1xhnA1 THR 88 HA 0.13 0.26 0.98 -0.75 4.39 5.00 1xhnA1 THR 88 HB 0.04 -0.08 0.11 -0.04 4.32 4.36 1xhnA1 THR 88 HG23 0.07 0.02 -0.24 -0.04 1.22 1.03 1xhnA1 LEU 89 H 0.12 0.85 0.36 -0.55 8.37 9.15 1xhnA1 LEU 89 HA 0.10 0.21 0.99 -0.75 4.35 4.90 1xhnA1 LEU 89 HB2 0.21 -0.10 -0.01 -0.04 1.64 1.71 1xhnA1 LEU 89 HB3 0.14 0.10 0.19 -0.04 1.64 2.02 1xhnA1 LEU 89 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 1xhnA1 LEU 89 HD13 0.23 0.01 -0.22 -0.04 0.93 0.91 1xhnA1 LEU 89 HD23 0.21 -0.00 -0.13 -0.04 0.89 0.92 1xhnA1 THR 90 H 0.07 0.52 0.29 -0.55 8.28 8.62 1xhnA1 THR 90 HA 0.06 0.52 1.12 -0.75 4.39 5.34 1xhnA1 THR 90 HB 0.08 0.00 0.14 -0.04 4.32 4.50 1xhnA1 THR 90 HG23 0.05 -0.00 -0.24 -0.04 1.22 0.99 1xhnA1 THR 92 HA 0.05 0.12 0.50 -0.75 4.39 4.30 1xhnA1 THR 92 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1xhnA1 THR 92 HG23 -0.06 -0.04 -0.02 -0.04 1.22 1.06 1xhnA1 LEU 93 H 0.05 0.75 0.19 -0.55 8.37 8.82 1xhnA1 LEU 93 HA -0.01 0.14 0.58 -0.75 4.35 4.31 1xhnA1 LEU 93 HB2 0.12 -0.00 0.05 -0.04 1.64 1.77 1xhnA1 LEU 93 HB3 0.02 -0.13 0.12 -0.04 1.64 1.61 1xhnA1 LEU 93 HG -0.02 0.15 0.08 -0.04 1.64 1.81 1xhnA1 LEU 93 HD13 -0.45 -0.02 0.04 -0.04 0.93 0.45 1xhnA1 LEU 93 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1xhnA1 ALA 94 H 0.08 0.18 -0.42 -0.55 8.40 7.69 1xhnA1 ALA 94 HA 0.13 -0.04 0.48 -0.75 4.34 4.16 1xhnA1 ALA 94 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1xhnA1 GLN 95 H -0.02 0.51 -0.39 -0.55 8.47 8.02 1xhnA1 GLN 95 HA 0.15 0.02 0.66 -0.75 4.36 4.44 1xhnA1 GLN 95 HB2 -0.20 0.17 0.12 -0.04 2.15 2.20 1xhnA1 GLN 95 HB3 -0.17 -0.09 0.08 -0.04 2.02 1.80 1xhnA1 GLN 95 HG2 -0.57 -0.11 0.05 -0.04 2.40 1.73 1xhnA1 GLN 95 HG3 -0.28 -0.08 0.05 -0.04 2.39 2.03 1xhnA1 GLN 95 HE21 -1.01 0.53 0.17 -0.04 6.97 6.62 1xhnA1 GLN 95 HE22 -1.26 -0.19 0.10 -0.04 7.69 6.30 1xhnA1 THR 96 H 0.06 0.34 -0.21 -0.55 8.28 7.93 1xhnA1 THR 96 HA 0.08 0.21 0.82 -0.75 4.39 4.75 1xhnA1 THR 96 HB 0.09 -0.13 0.26 -0.04 4.32 4.50 1xhnA1 THR 96 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1xhnA1 ASN 97 H 0.10 0.19 0.15 -0.55 8.53 8.42 1xhnA1 ASN 97 HA 0.07 0.18 0.71 -0.75 4.76 4.97 1xhnA1 ASN 97 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 1xhnA1 ASN 97 HB3 0.04 0.04 0.08 -0.04 2.79 2.91 1xhnA1 ASN 97 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 1xhnA1 ASN 97 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1xhnA1 PHE 98 H 0.27 0.17 -0.29 -0.55 8.34 7.92 1xhnA1 PHE 98 HA 0.09 0.05 0.31 -0.75 4.62 4.31 1xhnA1 PHE 98 HB2 0.15 0.03 0.11 -0.04 3.15 3.40 1xhnA1 PHE 98 HB3 0.14 0.11 0.06 -0.04 3.06 3.33 1xhnA1 PHE 98 HD2 0.23 -0.01 -0.11 -0.04 7.28 7.34 1xhnA1 PHE 98 HE2 0.18 0.08 0.04 -0.04 7.38 7.65 1xhnA1 PHE 98 HZ 0.06 0.03 0.03 -0.04 7.32 7.39 1xhnA1 CYS 99 H 0.26 0.26 -0.28 -0.55 8.50 8.19 1xhnA1 CYS 99 HA 0.09 0.07 0.33 -0.75 4.58 4.31 1xhnA1 CYS 99 HB2 0.16 0.00 -0.01 -0.04 2.97 3.08 1xhnA1 CYS 99 HB3 0.22 0.38 -0.02 -0.04 2.97 3.50 1xhnA1 LYS 100 H 0.04 0.14 -0.21 -0.55 8.42 7.83 1xhnA1 LYS 100 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1xhnA1 LYS 100 HB2 -0.00 0.06 0.14 -0.04 1.87 2.03 1xhnA1 LYS 100 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 1xhnA1 LYS 100 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.42 1xhnA1 LYS 100 HG3 0.04 0.09 0.05 -0.04 1.46 1.59 1xhnA1 LYS 100 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1xhnA1 LYS 100 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1xhnA1 LYS 100 HE2 0.04 0.04 0.00 -0.04 2.99 3.04 1xhnA1 LYS 100 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1xhnA1 LYS 101 H -0.13 0.59 -0.09 -0.55 8.42 8.23 1xhnA1 LYS 101 HA -0.18 0.01 0.30 -0.75 4.32 3.69 1xhnA1 LYS 101 HB2 -0.21 0.00 0.08 -0.04 1.87 1.69 1xhnA1 LYS 101 HB3 -0.17 0.00 0.12 -0.04 1.79 1.69 1xhnA1 LYS 101 HG2 -0.51 0.04 0.01 -0.04 1.46 0.96 1xhnA1 LYS 101 HG3 -1.06 0.05 -0.34 -0.04 1.46 0.07 1xhnA1 LYS 101 HD2 -0.18 -0.03 -0.03 -0.04 1.69 1.41 1xhnA1 LYS 101 HD3 -0.34 -0.01 -0.04 -0.04 1.68 1.25 1xhnA1 LYS 101 HE2 -0.35 0.02 -0.06 -0.04 2.99 2.56 1xhnA1 LYS 101 HE3 -0.17 0.00 -0.01 -0.04 2.99 2.77 1xhnA1 HIS 102 H -0.44 0.31 -0.34 -0.55 8.41 7.40 1xhnA1 HIS 102 HA -0.43 0.10 0.63 -0.75 4.63 4.18 1xhnA1 HIS 102 HB2 -1.35 0.09 0.04 -0.04 3.26 2.01 1xhnA1 HIS 102 HB3 -1.75 -0.06 0.04 -0.04 3.20 1.39 1xhnA1 HIS 102 HD2 -1.69 0.14 0.06 -0.04 6.97 5.44 1xhnA1 HIS 102 HE1 -0.11 -0.03 -0.02 -0.04 7.75 7.55 1xhnA1 GLY 103 H -0.24 0.35 -0.36 -0.55 8.43 7.64 1xhnA1 GLY 103 HA2 -0.06 0.00 0.27 -0.51 4.01 3.71 1xhnA1 GLY 103 HA3 -0.09 -0.00 0.38 -0.51 4.01 3.80 1xhnA1 PHE 104 H -0.10 0.63 -0.02 -0.55 8.34 8.29 1xhnA1 PHE 104 HA 0.03 0.11 0.89 -0.75 4.62 4.89 1xhnA1 PHE 104 HB2 0.06 -0.05 -0.02 -0.04 3.15 3.10 1xhnA1 PHE 104 HB3 0.04 -0.07 -0.18 -0.04 3.06 2.82 1xhnA1 PHE 104 HD2 0.05 0.04 -0.27 -0.04 7.28 7.06 1xhnA1 PHE 104 HE2 -0.12 -0.01 -0.06 -0.04 7.38 7.15 1xhnA1 PHE 104 HZ -0.16 -0.04 -0.03 -0.04 7.32 7.05 1xhnA1 ASP 105 H 0.16 0.12 0.04 -0.55 8.40 8.17 1xhnA1 ASP 105 HA 0.08 0.13 0.38 -0.75 4.63 4.47 1xhnA1 ASP 105 HB2 0.08 0.07 0.11 -0.04 2.71 2.92 1xhnA1 ASP 105 HB3 0.08 -0.16 0.04 -0.04 2.70 2.62 1xhnA1 PRO 106 HA 0.09 0.12 0.38 -0.51 4.44 4.51 1xhnA1 PRO 106 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 1xhnA1 PRO 106 HB3 0.04 0.05 0.07 -0.04 2.02 2.15 1xhnA1 PRO 106 HG2 0.05 0.03 0.06 -0.04 2.03 2.12 1xhnA1 PRO 106 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1xhnA1 PRO 106 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1xhnA1 PRO 106 HD3 0.07 0.17 0.18 -0.04 3.65 4.02 1xhnA1 GLN 107 H 0.03 -0.04 -0.40 -0.55 8.47 7.52 1xhnA1 GLN 107 HA -0.04 0.24 0.66 -0.75 4.36 4.46 1xhnA1 GLN 107 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 1xhnA1 GLN 107 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 1xhnA1 GLN 107 HG2 0.01 -0.02 0.04 -0.04 2.40 2.40 1xhnA1 GLN 107 HG3 -0.04 0.05 0.02 -0.04 2.39 2.39 1xhnA1 GLN 107 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 1xhnA1 GLN 107 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1xhnA1 SER 108 H 0.06 0.21 -0.27 -0.55 8.46 7.91 1xhnA1 SER 108 HA 0.04 0.09 0.61 -0.75 4.49 4.48 1xhnA1 SER 108 HB2 0.06 -0.05 0.10 -0.04 3.95 4.02 1xhnA1 SER 108 HB3 0.05 0.17 0.03 -0.04 3.93 4.13 1xhnA1 PRO 109 HA 0.03 0.21 0.08 -0.51 4.44 4.26 1xhnA1 PRO 109 HB2 -0.15 -0.08 -0.37 -0.04 2.28 1.64 1xhnA1 PRO 109 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.91 1xhnA1 PRO 109 HG2 -0.45 -0.09 -0.31 -0.04 2.03 1.14 1xhnA1 PRO 109 HG3 0.00 -0.00 -0.13 -0.04 2.03 1.86 1xhnA1 PRO 109 HD2 0.01 0.00 0.16 -0.04 3.68 3.81 1xhnA1 PRO 109 HD3 0.05 0.23 0.15 -0.04 3.65 4.03 1xhnA1 LEU 110 H -0.34 -0.03 -0.60 -0.55 8.37 6.85 1xhnA1 LEU 110 HA -0.38 0.20 0.33 -0.75 4.35 3.74 1xhnA1 LEU 110 HB2 -0.89 -0.06 -0.07 -0.04 1.64 0.57 1xhnA1 LEU 110 HB3 -2.19 0.04 -0.08 -0.04 1.64 -0.63 1xhnA1 LEU 110 HG -0.74 0.01 -0.03 -0.04 1.64 0.85 1xhnA1 LEU 110 HD13 -0.38 0.05 0.02 -0.04 0.93 0.58 1xhnA1 LEU 110 HD23 -1.15 -0.04 -0.12 -0.04 0.89 -0.46 1xhnA1 CYS 111 H -0.03 0.38 -0.48 -0.55 8.50 7.82 1xhnA1 CYS 111 HA 0.41 -0.03 0.60 -0.75 4.58 4.81 1xhnA1 CYS 111 HB2 0.27 -0.02 -0.19 -0.04 2.97 2.98 1xhnA1 CYS 111 HB3 0.14 0.24 0.03 -0.04 2.97 3.33 1xhnA1 VAL 112 H 0.15 0.14 -0.03 -0.55 8.24 7.95 1xhnA1 VAL 112 HA 0.03 0.40 0.24 -0.75 4.13 4.05 1xhnA1 VAL 112 HB -0.02 -0.12 0.11 -0.04 2.12 2.05 1xhnA1 VAL 112 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.73 1xhnA1 VAL 112 HG23 -0.02 0.03 0.10 -0.04 0.95 1.01 1xhnA1 HIS 113 H -0.01 0.42 0.37 -0.55 8.41 8.64 1xhnA1 HIS 113 HA -0.00 0.12 0.39 -0.75 4.63 4.38 1xhnA1 HIS 113 HB2 -0.00 0.00 0.23 -0.04 3.26 3.45 1xhnA1 HIS 113 HB3 0.01 0.00 0.15 -0.04 3.20 3.32 1xhnA1 HIS 113 HD2 0.01 0.00 0.01 -0.04 6.97 6.94 1xhnA1 HIS 113 HE1 -0.02 -0.06 -0.06 -0.04 7.75 7.57 1xhnA1 ILE 114 H 0.07 0.28 0.14 -0.55 8.25 8.19 1xhnA1 ILE 114 HA -0.03 0.23 0.94 -0.75 4.18 4.57 1xhnA1 ILE 114 HB 0.02 0.11 0.19 -0.04 1.89 2.17 1xhnA1 ILE 114 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.43 1xhnA1 ILE 114 HG13 0.03 0.12 -0.10 -0.04 1.21 1.22 1xhnA1 ILE 114 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.64 1xhnA1 ILE 114 HD13 0.03 -0.00 -0.02 -0.04 0.88 0.85 1xhnA1 LEU 116 HA 0.02 -0.04 0.51 -0.75 4.35 4.10 1xhnA1 LEU 116 HB2 0.04 -0.06 0.13 -0.04 1.64 1.71 1xhnA1 LEU 116 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.51 1xhnA1 LEU 116 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 1xhnA1 LEU 116 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1xhnA1 LEU 116 HD23 -0.32 -0.03 0.04 -0.04 0.89 0.54 1xhnA1 SER 117 H 0.12 0.68 0.43 -0.55 8.46 9.15 1xhnA1 SER 117 HA 0.17 0.28 1.18 -0.75 4.49 5.36 1xhnA1 SER 117 HB2 0.48 -0.00 0.02 -0.04 3.95 4.41 1xhnA1 SER 117 HB3 0.34 -0.13 0.13 -0.04 3.93 4.22 1xhnA1 GLY 118 H 0.18 0.73 0.43 -0.55 8.43 9.22 1xhnA1 GLY 118 HA2 0.17 -0.09 0.55 -0.51 4.01 4.13 1xhnA1 GLY 118 HA3 0.13 0.37 0.63 -0.51 4.01 4.62 1xhnA1 THR 119 H 0.11 0.35 0.32 -0.55 8.28 8.51 1xhnA1 THR 119 HA 0.08 0.35 1.10 -0.75 4.39 5.16 1xhnA1 THR 119 HB -0.06 0.12 -0.04 -0.04 4.32 4.30 1xhnA1 THR 119 HG23 -0.22 -0.03 -0.20 -0.04 1.22 0.72 1xhnA1 VAL 120 H 0.07 0.65 0.30 -0.55 8.24 8.70 1xhnA1 VAL 120 HA 0.19 0.34 1.10 -0.75 4.13 5.01 1xhnA1 VAL 120 HB 0.10 0.01 0.07 -0.04 2.12 2.26 1xhnA1 VAL 120 HG13 0.24 -0.02 -0.25 -0.04 0.97 0.90 1xhnA1 VAL 120 HG23 0.12 -0.01 -0.20 -0.04 0.95 0.82 1xhnA1 THR 121 H 0.18 0.53 0.30 -0.55 8.28 8.74 1xhnA1 THR 121 HA 0.11 0.20 0.85 -0.75 4.39 4.80 1xhnA1 THR 121 HB 0.08 0.03 0.09 -0.04 4.32 4.47 1xhnA1 THR 121 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1xhnA1 LYS 122 H 0.10 0.11 0.12 -0.55 8.42 8.20 1xhnA1 LYS 122 HA 0.35 0.17 0.69 -0.75 4.32 4.78 1xhnA1 LYS 122 HB2 0.04 -0.07 0.08 -0.04 1.87 1.88 1xhnA1 LYS 122 HB3 0.11 0.10 0.04 -0.04 1.79 2.00 1xhnA1 LYS 122 HG2 -0.17 0.04 -0.04 -0.04 1.46 1.24 1xhnA1 LYS 122 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.32 1xhnA1 LYS 122 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.43 1xhnA1 LYS 122 HD3 -0.24 0.02 -0.00 -0.04 1.68 1.42 1xhnA1 LYS 122 HE2 -1.62 0.01 -0.07 -0.04 2.99 1.27 1xhnA1 LYS 122 HE3 -0.45 -0.01 -0.04 -0.04 2.99 2.46 1xhnA1 VAL 123 H 0.31 0.68 0.27 -0.55 8.24 8.95 1xhnA1 VAL 123 HA 0.16 -0.01 0.47 -0.75 4.13 4.00 1xhnA1 VAL 123 HB 0.26 0.04 0.00 -0.04 2.12 2.39 1xhnA1 VAL 123 HG13 0.06 0.05 -0.09 -0.04 0.97 0.96 1xhnA1 VAL 123 HG23 0.31 -0.02 -0.32 -0.04 0.95 0.88 1xhnA1 ASN 124 H 0.09 0.10 0.12 -0.55 8.53 8.29 1xhnA1 ASN 124 HA 0.06 0.11 0.57 -0.75 4.76 4.74 1xhnA1 ASN 124 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 1xhnA1 ASN 124 HB3 0.03 -0.18 -0.06 -0.04 2.79 2.54 1xhnA1 ASN 124 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 1xhnA1 ASN 124 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1xhnA1 GLU 125 H 0.03 0.14 0.15 -0.55 8.60 8.38 1xhnA1 GLU 125 HA 0.03 0.14 0.41 -0.75 4.29 4.12 1xhnA1 GLU 125 HB2 0.02 -0.05 0.18 -0.04 2.09 2.19 1xhnA1 GLU 125 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1xhnA1 GLU 125 HG2 0.03 0.05 0.08 -0.04 2.34 2.47 1xhnA1 GLU 125 HG3 0.03 0.00 0.07 -0.04 2.34 2.40 1xhnA1 THR 126 H 0.01 0.03 -0.16 -0.55 8.28 7.60 1xhnA1 THR 126 HA -0.02 0.12 0.34 -0.75 4.39 4.07 1xhnA1 THR 126 HB -0.01 0.05 0.05 -0.04 4.32 4.36 1xhnA1 THR 126 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 1xhnA1 GLU 127 H -0.00 0.20 -0.57 -0.55 8.60 7.68 1xhnA1 GLU 127 HA -0.06 0.17 0.67 -0.75 4.29 4.32 1xhnA1 GLU 127 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.96 1xhnA1 GLU 127 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1xhnA1 GLU 127 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 1xhnA1 GLU 127 HG3 0.03 0.01 0.04 -0.04 2.34 2.39 1xhnA1 ASP 129 HA -0.29 -0.04 0.32 -0.75 4.63 3.87 1xhnA1 ASP 129 HB2 -0.12 0.04 0.08 -0.04 2.71 2.67 1xhnA1 ASP 129 HB3 -0.14 0.02 -0.05 -0.04 2.70 2.49 1xhnA1 ILE 130 H -0.19 0.25 -0.60 -0.55 8.25 7.15 1xhnA1 ILE 130 HA -0.13 0.03 0.53 -0.75 4.18 3.86 1xhnA1 ILE 130 HB -0.09 -0.01 0.08 -0.04 1.89 1.83 1xhnA1 ILE 130 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.37 1xhnA1 ILE 130 HG13 -0.02 -0.03 0.08 -0.04 1.21 1.20 1xhnA1 ILE 130 HG23 -0.12 0.02 0.04 -0.04 0.93 0.83 1xhnA1 ILE 130 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1xhnA1 ALA 131 H -0.54 0.60 0.21 -0.55 8.40 8.13 1xhnA1 ALA 131 HA -1.41 0.08 0.35 -0.75 4.34 2.61 1xhnA1 ALA 131 HB3 -0.62 0.01 0.01 -0.04 1.41 0.77 1xhnA1 LYS 132 H -0.82 0.15 -0.33 -0.55 8.42 6.87 1xhnA1 LYS 132 HA -1.04 0.04 0.30 -0.75 4.32 2.86 1xhnA1 LYS 132 HB2 -1.30 -0.02 0.03 -0.04 1.87 0.53 1xhnA1 LYS 132 HB3 -0.57 0.11 0.10 -0.04 1.79 1.39 1xhnA1 LYS 132 HG2 -0.63 0.01 -0.27 -0.04 1.46 0.54 1xhnA1 LYS 132 HG3 -1.41 -0.01 -0.02 -0.04 1.46 -0.02 1xhnA1 LYS 132 HD2 -0.16 -0.01 -0.03 -0.04 1.69 1.45 1xhnA1 LYS 132 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 1xhnA1 LYS 132 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.80 1xhnA1 LYS 132 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 1xhnA1 HIS 133 H -0.25 0.75 -0.05 -0.55 8.41 8.31 1xhnA1 HIS 133 HA -0.16 -0.00 0.43 -0.75 4.63 4.15 1xhnA1 HIS 133 HB2 -0.17 0.00 0.10 -0.04 3.26 3.15 1xhnA1 HIS 133 HB3 -0.17 0.07 0.16 -0.04 3.20 3.21 1xhnA1 HIS 133 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 1xhnA1 HIS 133 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 1xhnA1 SER 134 H -0.20 0.71 -0.15 -0.55 8.46 8.27 1xhnA1 SER 134 HA -0.14 -0.06 0.26 -0.75 4.49 3.80 1xhnA1 SER 134 HB2 -0.14 0.10 0.10 -0.04 3.95 3.96 1xhnA1 SER 134 HB3 0.10 -0.14 -0.18 -0.04 3.93 3.67 1xhnA1 LEU 135 H -0.14 0.64 -0.18 -0.55 8.37 8.14 1xhnA1 LEU 135 HA 0.15 0.05 0.23 -0.75 4.35 4.03 1xhnA1 LEU 135 HB2 -0.03 0.08 0.08 -0.04 1.64 1.74 1xhnA1 LEU 135 HB3 0.12 -0.04 -0.10 -0.04 1.64 1.58 1xhnA1 LEU 135 HG 0.12 0.01 -0.10 -0.04 1.64 1.63 1xhnA1 LEU 135 HD13 0.28 -0.04 -0.36 -0.04 0.93 0.78 1xhnA1 LEU 135 HD23 0.15 0.05 -0.30 -0.04 0.89 0.74 1xhnA1 PHE 136 H 0.03 0.71 -0.03 -0.55 8.34 8.49 1xhnA1 PHE 136 HA -0.19 0.14 0.07 -0.75 4.62 3.89 1xhnA1 PHE 136 HB2 -0.12 0.12 0.10 -0.04 3.15 3.21 1xhnA1 PHE 136 HB3 -0.12 -0.05 -0.02 -0.04 3.06 2.83 1xhnA1 PHE 136 HD2 -0.20 -0.08 -0.12 -0.04 7.28 6.85 1xhnA1 PHE 136 HE2 -0.72 -0.06 -0.06 -0.04 7.38 6.51 1xhnA1 PHE 136 HZ -0.36 -0.05 -0.07 -0.04 7.32 6.80 1xhnA1 ILE 137 H -0.06 0.45 -0.22 -0.55 8.25 7.88 1xhnA1 ILE 137 HA -0.06 -0.00 0.56 -0.75 4.18 3.93 1xhnA1 ILE 137 HB -0.26 0.28 0.12 -0.04 1.89 1.99 1xhnA1 ILE 137 HG12 -0.15 -0.02 0.03 -0.04 1.49 1.32 1xhnA1 ILE 137 HG13 -0.42 -0.07 0.01 -0.04 1.21 0.69 1xhnA1 ILE 137 HG23 -0.12 -0.03 -0.08 -0.04 0.93 0.65 1xhnA1 ILE 137 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.82 1xhnA1 ARG 138 H -0.05 0.37 -0.20 -0.55 8.46 8.02 1xhnA1 ARG 138 HA -0.16 -0.00 0.54 -0.75 4.34 3.97 1xhnA1 ARG 138 HB2 -0.07 0.03 0.17 -0.04 1.90 1.99 1xhnA1 ARG 138 HB3 -0.01 0.05 0.11 -0.04 1.80 1.90 1xhnA1 ARG 138 HG2 -0.15 0.13 0.16 -0.04 1.67 1.77 1xhnA1 ARG 138 HG3 -0.48 -0.08 0.11 -0.04 1.67 1.18 1xhnA1 ARG 138 HD2 -0.17 -0.02 0.05 -0.04 3.22 3.04 1xhnA1 ARG 138 HD3 -0.16 -0.07 0.10 -0.04 3.22 3.06 1xhnA1 HIS 139 H 0.01 0.61 -0.18 -0.55 8.41 8.30 1xhnA1 HIS 139 HA -0.08 0.14 0.97 -0.75 4.63 4.91 1xhnA1 HIS 139 HB2 -0.16 0.05 0.09 -0.04 3.26 3.21 1xhnA1 HIS 139 HB3 -0.19 -0.17 0.09 -0.04 3.20 2.89 1xhnA1 HIS 139 HD2 0.02 0.00 -0.09 -0.04 6.97 6.85 1xhnA1 HIS 139 HE1 0.17 0.01 0.16 -0.04 7.75 8.04 1xhnA1 PRO 140 HA -0.21 0.19 0.40 -0.51 4.44 4.31 1xhnA1 PRO 140 HB2 -0.10 -0.08 0.01 -0.04 2.28 2.07 1xhnA1 PRO 140 HB3 -0.09 0.05 0.12 -0.04 2.02 2.05 1xhnA1 PRO 140 HG2 -0.07 -0.08 0.06 -0.04 2.03 1.90 1xhnA1 PRO 140 HG3 -0.07 0.02 0.05 -0.04 2.03 2.00 1xhnA1 PRO 140 HD2 -0.10 0.13 0.07 -0.04 3.68 3.75 1xhnA1 PRO 140 HD3 -0.10 0.35 -0.28 -0.04 3.65 3.58 1xhnA1 GLU 141 H -0.13 0.09 -0.38 -0.55 8.60 7.63 1xhnA1 GLU 141 HA -0.13 0.03 0.22 -0.75 4.29 3.66 1xhnA1 GLU 141 HB2 0.01 -0.00 0.05 -0.04 2.09 2.10 1xhnA1 GLU 141 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 1xhnA1 GLU 141 HG2 0.26 -0.03 0.08 -0.04 2.34 2.61 1xhnA1 GLU 141 HG3 0.09 -0.02 0.03 -0.04 2.34 2.41 1xhnA1 LYS 143 HA -0.57 -0.09 0.30 -0.75 4.32 3.22 1xhnA1 LYS 143 HB2 -0.30 0.16 -0.01 -0.04 1.87 1.68 1xhnA1 LYS 143 HB3 -0.19 -0.09 0.01 -0.04 1.79 1.47 1xhnA1 LYS 143 HG2 -0.45 -0.08 0.07 -0.04 1.46 0.97 1xhnA1 LYS 143 HG3 -0.67 0.09 0.11 -0.04 1.46 0.95 1xhnA1 LYS 143 HD2 -0.08 -0.07 0.01 -0.04 1.69 1.51 1xhnA1 LYS 143 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1xhnA1 LYS 143 HE2 -0.17 0.11 0.07 -0.04 2.99 2.97 1xhnA1 LYS 143 HE3 -0.14 0.01 0.03 -0.04 2.99 2.86 1xhnA1 THR 144 H -0.27 0.59 -0.01 -0.55 8.28 8.04 1xhnA1 THR 144 HA -0.01 0.11 0.76 -0.75 4.39 4.50 1xhnA1 THR 144 HB 0.04 -0.12 0.16 -0.04 4.32 4.37 1xhnA1 THR 144 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.08 1xhnA1 TRP 145 H -0.05 0.20 -0.09 -0.55 7.97 7.48 1xhnA1 TRP 145 HA -0.07 0.04 0.45 -0.75 4.62 4.29 1xhnA1 TRP 145 HB2 -0.55 0.01 -0.10 -0.04 3.23 2.55 1xhnA1 TRP 145 HB3 -0.41 -0.03 -0.11 -0.04 3.23 2.64 1xhnA1 TRP 145 HD1 -0.16 -0.01 -0.09 -0.04 7.22 6.93 1xhnA1 TRP 145 HE1 -0.13 -0.05 0.00 -0.04 10.20 9.98 1xhnA1 TRP 145 HE3 -2.64 -0.04 -0.13 -0.04 7.59 4.74 1xhnA1 TRP 145 HZ2 -0.12 -0.02 0.00 -0.04 7.44 7.26 1xhnA1 TRP 145 HZ3 -0.51 0.15 -0.01 -0.04 7.13 6.73 1xhnA1 TRP 145 HH2 -0.14 -0.02 0.04 -0.04 7.19 7.02 1xhnA1 PRO 146 HA 0.18 0.08 0.30 -0.51 4.44 4.49 1xhnA1 PRO 146 HB2 0.12 -0.13 0.03 -0.04 2.28 2.26 1xhnA1 PRO 146 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 1xhnA1 PRO 146 HG2 -0.62 -0.02 0.09 -0.04 2.03 1.44 1xhnA1 PRO 146 HG3 -0.28 0.06 0.09 -0.04 2.03 1.85 1xhnA1 PRO 146 HD2 0.09 0.09 0.17 -0.04 3.68 3.99 1xhnA1 PRO 146 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 1xhnA1 SER 147 H 0.19 0.20 0.18 -0.55 8.46 8.50 1xhnA1 SER 147 HA 0.33 0.11 0.41 -0.75 4.49 4.60 1xhnA1 SER 147 HB2 0.14 0.01 0.09 -0.04 3.95 4.16 1xhnA1 SER 147 HB3 0.18 0.10 0.14 -0.04 3.93 4.31 1xhnA1 SER 148 H 0.14 0.06 -0.34 -0.55 8.46 7.77 1xhnA1 SER 148 HA 0.04 0.09 0.41 -0.75 4.49 4.27 1xhnA1 SER 148 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 1xhnA1 SER 148 HB3 0.07 -0.02 0.07 -0.04 3.93 4.02 1xhnA1 HIS 149 H 0.09 0.50 -0.44 -0.55 8.41 8.02 1xhnA1 HIS 149 HA -0.33 0.08 0.54 -0.75 4.63 4.17 1xhnA1 HIS 149 HB2 -0.88 0.19 0.00 -0.04 3.26 2.53 1xhnA1 HIS 149 HB3 -1.27 -0.09 0.04 -0.04 3.20 1.83 1xhnA1 HIS 149 HD2 -0.06 -0.13 -0.22 -0.04 6.97 6.52 1xhnA1 HIS 149 HE1 -0.07 -0.00 -0.02 -0.04 7.75 7.61 1xhnA1 ASN 150 H -0.12 0.47 -0.29 -0.55 8.53 8.04 1xhnA1 ASN 150 HA -0.01 0.07 0.34 -0.75 4.76 4.40 1xhnA1 ASN 150 HB2 -0.13 0.06 -0.27 -0.04 2.88 2.49 1xhnA1 ASN 150 HB3 -0.03 -0.02 0.14 -0.04 2.79 2.85 1xhnA1 ASN 150 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.87 1xhnA1 ASN 150 HD22 -0.08 -0.04 -0.09 -0.04 7.74 7.49 1xhnA1 TRP 151 H -0.13 0.00 -0.14 -0.55 7.97 7.16 1xhnA1 TRP 151 HA -0.27 0.26 0.38 -0.75 4.62 4.24 1xhnA1 TRP 151 HB2 -0.28 -0.04 -0.04 -0.04 3.23 2.83 1xhnA1 TRP 151 HB3 -1.68 0.01 -0.13 -0.04 3.23 1.39 1xhnA1 TRP 151 HD1 0.10 -0.02 -0.23 -0.04 7.22 7.03 1xhnA1 TRP 151 HE1 0.07 0.06 -0.33 -0.04 10.20 9.95 1xhnA1 TRP 151 HE3 -0.39 0.04 -0.55 -0.04 7.59 6.64 1xhnA1 TRP 151 HZ2 -0.42 -0.03 -0.05 -0.04 7.44 6.90 1xhnA1 TRP 151 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 7.00 1xhnA1 TRP 151 HH2 -0.41 -0.03 -0.03 -0.04 7.19 6.67 1xhnA1 PHE 152 H -0.35 0.67 0.38 -0.55 8.34 8.49 1xhnA1 PHE 152 HA -0.04 0.11 0.44 -0.75 4.62 4.38 1xhnA1 PHE 152 HB2 0.10 -0.02 0.10 -0.04 3.15 3.28 1xhnA1 PHE 152 HB3 0.04 0.08 0.04 -0.04 3.06 3.17 1xhnA1 PHE 152 HD2 0.05 0.18 -0.21 -0.04 7.28 7.27 1xhnA1 PHE 152 HE2 0.04 -0.04 -0.29 -0.04 7.38 7.04 1xhnA1 PHE 152 HZ 0.03 -0.02 -0.23 -0.04 7.32 7.05 1xhnA1 PHE 153 H 0.31 0.13 0.12 -0.55 8.34 8.35 1xhnA1 PHE 153 HA 0.28 0.30 0.88 -0.75 4.62 5.32 1xhnA1 PHE 153 HB2 0.14 -0.03 0.12 -0.04 3.15 3.33 1xhnA1 PHE 153 HB3 0.09 0.05 0.02 -0.04 3.06 3.17 1xhnA1 PHE 153 HD2 0.06 0.06 -0.09 -0.04 7.28 7.28 1xhnA1 PHE 153 HE2 -0.38 0.04 -0.10 -0.04 7.38 6.90 1xhnA1 PHE 153 HZ -0.74 0.04 -0.07 -0.04 7.32 6.51 1xhnA1 ALA 154 H 0.40 0.70 0.42 -0.55 8.40 9.38 1xhnA1 ALA 154 HA 0.39 0.16 0.98 -0.75 4.34 5.12 1xhnA1 ALA 154 HB3 0.38 -0.01 -0.12 -0.04 1.41 1.62 1xhnA1 LYS 155 H 0.29 0.61 0.30 -0.55 8.42 9.06 1xhnA1 LYS 155 HA 0.05 0.30 0.66 -0.75 4.32 4.57 1xhnA1 LYS 155 HB2 -0.09 0.11 -0.03 -0.04 1.87 1.82 1xhnA1 LYS 155 HB3 0.23 -0.04 -0.12 -0.04 1.79 1.82 1xhnA1 LYS 155 HG2 0.17 -0.01 -0.12 -0.04 1.46 1.46 1xhnA1 LYS 155 HG3 0.10 -0.00 -0.44 -0.04 1.46 1.08 1xhnA1 LYS 155 HD2 0.19 0.02 -0.11 -0.04 1.69 1.75 1xhnA1 LYS 155 HD3 0.14 -0.10 -0.11 -0.04 1.68 1.57 1xhnA1 LYS 155 HE2 0.06 -0.05 -0.12 -0.04 2.99 2.84 1xhnA1 LYS 155 HE3 0.01 0.14 -0.14 -0.04 2.99 2.96 1xhnA1 LEU 156 H -0.03 0.56 0.19 -0.55 8.37 8.54 1xhnA1 LEU 156 HA 0.22 0.21 0.80 -0.75 4.35 4.83 1xhnA1 LEU 156 HB2 0.43 -0.02 -0.06 -0.04 1.64 1.95 1xhnA1 LEU 156 HB3 0.10 0.03 0.11 -0.04 1.64 1.84 1xhnA1 LEU 156 HG 0.12 -0.05 -0.49 -0.04 1.64 1.18 1xhnA1 LEU 156 HD13 0.18 0.02 -0.35 -0.04 0.93 0.74 1xhnA1 LEU 156 HD23 0.14 0.03 -0.18 -0.04 0.89 0.84 1xhnA1 ASN 157 H 0.12 0.73 0.28 -0.55 8.53 9.11 1xhnA1 ASN 157 HA 0.09 0.09 0.72 -0.75 4.76 4.90 1xhnA1 ASN 157 HB2 0.08 -0.12 0.24 -0.04 2.88 3.05 1xhnA1 ASN 157 HB3 0.07 -0.01 0.03 -0.04 2.79 2.83 1xhnA1 ASN 157 HD21 0.08 -0.06 -0.09 -0.04 7.03 6.93 1xhnA1 ASN 157 HD22 0.08 0.04 -0.09 -0.04 7.74 7.73 1xhnA1 ILE 158 H 0.13 0.18 0.08 -0.55 8.25 8.09 1xhnA1 ILE 158 HA 0.05 0.19 0.33 -0.75 4.18 3.99 1xhnA1 ILE 158 HB 0.00 -0.05 0.11 -0.04 1.89 1.92 1xhnA1 ILE 158 HG12 -0.05 0.03 -0.16 -0.04 1.49 1.27 1xhnA1 ILE 158 HG13 0.05 -0.02 -0.27 -0.04 1.21 0.94 1xhnA1 ILE 158 HG23 -0.19 -0.00 -0.17 -0.04 0.93 0.52 1xhnA1 ILE 158 HD13 -0.15 0.01 0.00 -0.04 0.88 0.70 1xhnA1 THR 159 H 0.05 0.49 0.58 -0.55 8.28 8.85 1xhnA1 THR 159 HA 0.01 0.18 1.16 -0.75 4.39 4.98 1xhnA1 THR 159 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1xhnA1 THR 159 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 1xhnA1 ASN 160 H -0.04 0.56 0.35 -0.55 8.53 8.86 1xhnA1 ASN 160 HA -0.31 0.14 0.87 -0.75 4.76 4.71 1xhnA1 ASN 160 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.84 1xhnA1 ASN 160 HB3 -0.92 -0.00 0.04 -0.04 2.79 1.87 1xhnA1 ASN 160 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 1xhnA1 ASN 160 HD22 -0.30 -0.02 0.03 -0.04 7.74 7.41 1xhnA1 ILE 161 H -0.61 0.25 0.22 -0.55 8.25 7.56 1xhnA1 ILE 161 HA -0.14 0.19 0.95 -0.75 4.18 4.43 1xhnA1 ILE 161 HB -0.27 0.19 0.15 -0.04 1.89 1.93 1xhnA1 ILE 161 HG12 -0.36 0.11 -0.07 -0.04 1.49 1.12 1xhnA1 ILE 161 HG13 -0.28 -0.14 -0.60 -0.04 1.21 0.15 1xhnA1 ILE 161 HG23 -0.16 0.01 -0.14 -0.04 0.93 0.60 1xhnA1 ILE 161 HD13 -0.54 0.00 -0.25 -0.04 0.88 0.05 1xhnA1 TRP 162 H 0.33 0.30 0.23 -0.55 7.97 8.28 1xhnA1 TRP 162 HA -0.05 0.24 0.91 -0.75 4.62 4.96 1xhnA1 TRP 162 HB2 -0.04 0.02 0.06 -0.04 3.23 3.23 1xhnA1 TRP 162 HB3 -0.05 -0.00 -0.04 -0.04 3.23 3.10 1xhnA1 TRP 162 HD1 -0.02 -0.00 -0.08 -0.04 7.22 7.08 1xhnA1 TRP 162 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 1xhnA1 TRP 162 HE3 -0.03 0.07 -0.07 -0.04 7.59 7.51 1xhnA1 TRP 162 HZ2 -0.01 -0.01 -0.06 -0.04 7.44 7.32 1xhnA1 TRP 162 HZ3 -0.01 0.05 -0.11 -0.04 7.13 7.02 1xhnA1 TRP 162 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.07 1xhnA1 VAL 163 H 0.08 0.52 0.31 -0.55 8.24 8.60 1xhnA1 VAL 163 HA -0.02 0.22 1.00 -0.75 4.13 4.58 1xhnA1 VAL 163 HB -0.01 -0.04 0.12 -0.04 2.12 2.14 1xhnA1 VAL 163 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1xhnA1 VAL 163 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 1xhnA1 LEU 164 H -0.21 0.83 0.29 -0.55 8.37 8.73 1xhnA1 LEU 164 HA -0.07 0.10 0.92 -0.75 4.35 4.55 1xhnA1 LEU 164 HB2 -0.87 0.14 0.22 -0.04 1.64 1.09 1xhnA1 LEU 164 HB3 -0.16 0.00 0.08 -0.04 1.64 1.53 1xhnA1 LEU 164 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1xhnA1 LEU 164 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 1xhnA1 LEU 164 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.50 1xhnA1 ASP 165 H -0.02 0.13 0.02 -0.55 8.40 7.98 1xhnA1 ASP 165 HA -0.05 0.49 0.90 -0.75 4.63 5.22 1xhnA1 ASP 165 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.76 1xhnA1 ASP 165 HB3 -0.03 -0.03 -0.23 -0.04 2.70 2.37 1xhnA1 TYR 166 H -0.01 0.17 0.08 -0.55 8.29 7.98 1xhnA1 TYR 166 HA -0.39 0.06 0.41 -0.75 4.56 3.89 1xhnA1 TYR 166 HB2 -0.12 0.00 -0.39 -0.04 3.06 2.51 1xhnA1 TYR 166 HB3 -0.07 0.19 -0.08 -0.04 2.98 2.97 1xhnA1 TYR 166 HD2 -0.10 0.21 0.07 -0.04 7.15 7.29 1xhnA1 TYR 166 HE2 0.00 -0.00 0.01 -0.04 6.85 6.83 1xhnA1 PHE 167 H -1.38 0.09 0.09 -0.55 8.34 6.59 1xhnA1 PHE 167 HA -0.10 0.03 0.68 -0.75 4.62 4.48 1xhnA1 PHE 167 HB2 -0.20 0.03 0.05 -0.04 3.15 2.98 1xhnA1 PHE 167 HB3 -0.10 -0.01 0.12 -0.04 3.06 3.02 1xhnA1 PHE 167 HD2 -0.34 0.02 0.05 -0.04 7.28 6.96 1xhnA1 PHE 167 HE2 -0.19 0.01 0.01 -0.04 7.38 7.17 1xhnA1 PHE 167 HZ -0.15 0.04 0.01 -0.04 7.32 7.17 1xhnA1 GLY 168 H 0.15 0.07 0.18 -0.55 8.43 8.27 1xhnA1 GLY 168 HA2 0.09 -0.04 0.29 -0.51 4.01 3.84 1xhnA1 GLY 168 HA3 0.12 0.18 0.61 -0.51 4.01 4.42 1xhnA1 GLY 169 H 0.08 -0.03 -0.00 -0.55 8.43 7.93 1xhnA1 GLY 169 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 1xhnA1 GLY 169 HA3 0.06 0.17 0.71 -0.51 4.01 4.44 1xhnA1 PRO 170 HA 0.06 0.20 0.46 -0.51 4.44 4.65 1xhnA1 PRO 170 HB2 0.28 -0.01 -0.04 -0.04 2.28 2.47 1xhnA1 PRO 170 HB3 0.23 0.01 0.00 -0.04 2.02 2.22 1xhnA1 PRO 170 HG2 0.09 0.02 0.05 -0.04 2.03 2.16 1xhnA1 PRO 170 HG3 0.05 0.04 0.04 -0.04 2.03 2.12 1xhnA1 PRO 170 HD2 0.08 0.11 0.19 -0.04 3.68 4.03 1xhnA1 PRO 170 HD3 0.05 0.04 0.23 -0.04 3.65 3.93 1xhnA1 LYS 171 H 0.05 0.63 0.42 -0.55 8.42 8.97 1xhnA1 LYS 171 HA 0.02 0.13 0.92 -0.75 4.32 4.64 1xhnA1 LYS 171 HB2 -0.00 -0.06 0.16 -0.04 1.87 1.93 1xhnA1 LYS 171 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1xhnA1 LYS 171 HG2 0.02 0.04 -0.05 -0.04 1.46 1.44 1xhnA1 LYS 171 HG3 0.03 0.09 -0.04 -0.04 1.46 1.50 1xhnA1 LYS 171 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xhnA1 LYS 171 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1xhnA1 LYS 171 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1xhnA1 LYS 171 HE3 0.04 -0.05 -0.10 -0.04 2.99 2.85 1xhnA1 ILE 172 H -0.04 0.16 0.18 -0.55 8.25 8.00 1xhnA1 ILE 172 HA -0.28 0.27 0.73 -0.75 4.18 4.15 1xhnA1 ILE 172 HB -0.10 -0.05 0.13 -0.04 1.89 1.83 1xhnA1 ILE 172 HG12 -0.02 0.03 0.02 -0.04 1.49 1.47 1xhnA1 ILE 172 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 1xhnA1 ILE 172 HG23 -0.26 -0.01 -0.09 -0.04 0.93 0.53 1xhnA1 ILE 172 HD13 -0.19 0.00 -0.10 -0.04 0.88 0.55 1xhnA1 VAL 173 H -0.26 0.59 0.26 -0.55 8.24 8.29 1xhnA1 VAL 173 HA -0.08 0.08 0.83 -0.75 4.13 4.20 1xhnA1 VAL 173 HB -0.12 0.03 -0.07 -0.04 2.12 1.92 1xhnA1 VAL 173 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 1xhnA1 VAL 173 HG23 -0.04 0.03 -0.46 -0.04 0.95 0.45 1xhnA1 THR 174 H -0.06 0.08 0.14 -0.55 8.28 7.88 1xhnA1 THR 174 HA -0.12 0.27 0.63 -0.75 4.39 4.42 1xhnA1 THR 174 HB -0.04 0.09 0.15 -0.04 4.32 4.48 1xhnA1 THR 174 HG23 -0.06 0.03 0.05 -0.04 1.22 1.20 1xhnA1 PRO 175 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1xhnA1 PRO 175 HB2 0.08 -0.05 0.04 -0.04 2.28 2.30 1xhnA1 PRO 175 HB3 0.13 0.16 0.10 -0.04 2.02 2.36 1xhnA1 PRO 175 HG2 -0.00 0.09 0.16 -0.04 2.03 2.23 1xhnA1 PRO 175 HG3 -0.06 0.04 -0.19 -0.04 2.03 1.79 1xhnA1 PRO 175 HD2 -0.04 0.02 0.24 -0.04 3.68 3.87 1xhnA1 PRO 175 HD3 -0.11 0.23 0.20 -0.04 3.65 3.93 1xhnA1 GLU 176 H 0.03 0.07 -0.28 -0.55 8.60 7.87 1xhnA1 GLU 176 HA 0.13 0.18 0.43 -0.75 4.29 4.27 1xhnA1 GLU 176 HB2 0.03 0.03 -0.04 -0.04 2.09 2.08 1xhnA1 GLU 176 HB3 0.05 0.06 0.04 -0.04 1.99 2.10 1xhnA1 GLU 176 HG2 0.01 -0.12 0.05 -0.04 2.34 2.24 1xhnA1 GLU 176 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 1xhnA1 GLU 177 H 0.02 0.02 -0.16 -0.55 8.60 7.93 1xhnA1 GLU 177 HA 0.01 0.08 0.49 -0.75 4.29 4.11 1xhnA1 GLU 177 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1xhnA1 GLU 177 HB3 -0.00 -0.03 -0.05 -0.04 1.99 1.87 1xhnA1 GLU 177 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1xhnA1 GLU 177 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 1xhnA1 TYR 178 H 0.08 0.51 -0.22 -0.55 8.29 8.11 1xhnA1 TYR 178 HA -0.12 -0.00 0.40 -0.75 4.56 4.08 1xhnA1 TYR 178 HB2 -0.18 -0.06 -0.03 -0.04 3.06 2.75 1xhnA1 TYR 178 HB3 -0.31 0.09 0.12 -0.04 2.98 2.84 1xhnA1 TYR 178 HD2 -0.85 -0.03 -0.06 -0.04 7.15 6.17 1xhnA1 TYR 178 HE2 -0.31 0.06 -0.25 -0.04 6.85 6.30 1xhnA1 TYR 179 H 0.11 0.51 -0.13 -0.55 8.29 8.23 1xhnA1 TYR 179 HA -0.14 0.20 0.51 -0.75 4.56 4.37 1xhnA1 TYR 179 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 1xhnA1 TYR 179 HB3 -0.00 -0.04 0.10 -0.04 2.98 2.99 1xhnA1 TYR 179 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 1xhnA1 TYR 179 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.76 1xhnA1 ASN 180 H 0.05 0.27 -0.38 -0.55 8.53 7.93 1xhnA1 ASN 180 HA 0.02 0.14 0.77 -0.75 4.76 4.93 1xhnA1 ASN 180 HB2 0.02 0.04 0.14 -0.04 2.88 3.03 1xhnA1 ASN 180 HB3 0.00 -0.11 0.09 -0.04 2.79 2.73 1xhnA1 ASN 180 HD21 0.04 -0.13 -0.03 -0.04 7.03 6.87 1xhnA1 ASN 180 HD22 0.06 0.65 0.13 -0.04 7.74 8.53 1xhnA1 VAL 181 H -0.06 0.34 -0.35 -0.55 8.24 7.61 1xhnA1 VAL 181 HA -0.04 -0.10 0.43 -0.75 4.13 3.67 1xhnA1 VAL 181 HB -0.16 0.19 0.06 -0.04 2.12 2.16 1xhnA1 VAL 181 HG13 -0.07 -0.05 -0.18 -0.04 0.97 0.64 1xhnA1 VAL 181 HG23 -0.08 0.04 -0.17 -0.04 0.95 0.70 1xhnA1 THR 182 H -0.03 0.09 0.09 -0.55 8.28 7.88 1xhnA1 THR 182 HA -0.04 0.31 0.67 -0.75 4.39 4.57 1xhnA1 THR 182 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 1xhnA1 THR 182 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13