============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 8 0.840 -24.403 36.174 -0.717 -99.200 -91.000 TRP 43 1.040 -44.478 51.098 12.973 -99.200 -91.000 TRP6 43 1.020 -45.483 48.964 12.836 -99.200 -91.000 PHE 51 1.000 -28.646 51.104 -2.706 -99.200 -91.000 TRP 66 1.040 -23.996 63.650 15.383 -99.200 -91.000 TRP6 66 1.020 -26.200 63.223 16.096 -99.200 -91.000 TYR 85 0.840 -13.182 47.305 29.622 -99.200 -91.000 TYR 93 0.840 -11.196 53.862 7.560 -99.200 -91.000 TYR 101 0.840 -12.533 61.801 1.493 -99.200 -91.000 TYR 103 0.840 -17.911 61.185 11.411 -99.200 -91.000 HIS 107 0.900 -10.994 67.913 15.620 -99.200 -91.000 HIS 108 0.900 -20.282 66.042 11.604 -99.200 -91.000 TYR 123 0.840 -16.768 36.587 -0.248 -99.200 -91.000 PHE 126 1.000 -26.663 37.393 -6.583 -99.200 -91.000 PHE 135 1.000 -20.607 50.753 10.083 -99.200 -91.000 HIS 139 0.900 -8.820 42.922 15.979 -99.200 -91.000 PHE 151 1.000 -17.106 42.580 24.543 -99.200 -91.000 TYR 163 0.840 -30.081 48.540 7.779 -99.200 -91.000 TYR 165 0.840 -29.941 60.629 8.269 -99.200 -91.000 TRP 178 1.040 -21.859 36.384 3.095 -99.200 -91.000 TRP6 178 1.020 -20.568 34.475 2.576 -99.200 -91.000 HIS 187 0.900 -8.390 45.999 -3.349 -99.200 -91.000 HIS 207 0.900 -40.726 52.002 -12.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hj9A1 ASN 2 HA -0.00 0.03 0.22 -0.75 4.76 4.26 3hj9A1 ASN 2 HB2 -0.00 0.03 0.06 -0.04 2.88 2.92 3hj9A1 ASN 2 HB3 0.00 -0.07 0.06 -0.04 2.79 2.74 3hj9A1 ASN 2 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 3hj9A1 ASN 2 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 3hj9A1 ASP 3 H -0.00 0.19 0.11 -0.55 8.40 8.15 3hj9A1 ASP 3 HA 0.00 0.11 0.58 -0.75 4.63 4.56 3hj9A1 ASP 3 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 3hj9A1 ASP 3 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 3hj9A1 LEU 4 H -0.00 0.19 -0.18 -0.55 8.37 7.83 3hj9A1 LEU 4 HA -0.01 0.05 0.36 -0.75 4.35 4.00 3hj9A1 LEU 4 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.62 3hj9A1 LEU 4 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 3hj9A1 LEU 4 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 3hj9A1 LEU 4 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3hj9A1 LEU 4 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 3hj9A1 LYS 5 H -0.00 0.25 -0.46 -0.55 8.42 7.65 3hj9A1 LYS 5 HA 0.02 0.07 0.51 -0.75 4.32 4.16 3hj9A1 LYS 5 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 3hj9A1 LYS 5 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 3hj9A1 LYS 5 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 3hj9A1 LYS 5 HG3 0.02 -0.01 -0.25 -0.04 1.46 1.18 3hj9A1 LYS 5 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.63 3hj9A1 LYS 5 HD3 0.01 0.06 0.06 -0.04 1.68 1.76 3hj9A1 LYS 5 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hj9A1 LYS 5 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 3hj9A1 ARG 6 H -0.01 0.34 -0.22 -0.55 8.46 8.01 3hj9A1 ARG 6 HA -0.04 0.11 0.55 -0.75 4.34 4.19 3hj9A1 ARG 6 HB2 -0.00 0.08 0.17 -0.04 1.90 2.11 3hj9A1 ARG 6 HB3 0.00 -0.06 0.05 -0.04 1.80 1.76 3hj9A1 ARG 6 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 3hj9A1 ARG 6 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.61 3hj9A1 ARG 6 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3hj9A1 ARG 6 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 3hj9A1 LEU 7 H -0.06 0.21 -0.50 -0.55 8.37 7.47 3hj9A1 LEU 7 HA -0.04 -0.01 0.38 -0.75 4.35 3.93 3hj9A1 LEU 7 HB2 -0.04 0.13 0.07 -0.04 1.64 1.76 3hj9A1 LEU 7 HB3 -0.04 0.06 -0.00 -0.04 1.64 1.62 3hj9A1 LEU 7 HG -0.01 -0.07 0.02 -0.04 1.64 1.54 3hj9A1 LEU 7 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3hj9A1 LEU 7 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3hj9A1 PRO 8 HA -0.47 0.02 0.47 -0.51 4.44 3.95 3hj9A1 PRO 8 HB2 0.12 0.08 -0.00 -0.04 2.28 2.43 3hj9A1 PRO 8 HB3 0.27 -0.01 0.12 -0.04 2.02 2.35 3hj9A1 PRO 8 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3hj9A1 PRO 8 HG3 0.07 -0.02 0.08 -0.04 2.03 2.12 3hj9A1 PRO 8 HD2 -0.02 0.02 0.19 -0.04 3.68 3.82 3hj9A1 PRO 8 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 3hj9A1 TYR 9 H -1.76 0.03 0.12 -0.55 8.29 6.13 3hj9A1 TYR 9 HA -0.29 0.10 0.34 -0.75 4.56 3.96 3hj9A1 TYR 9 HB2 -0.81 -0.09 -0.07 -0.04 3.06 2.05 3hj9A1 TYR 9 HB3 -0.33 0.08 -0.10 -0.04 2.98 2.59 3hj9A1 TYR 9 HD2 -1.02 -0.03 0.02 -0.04 7.15 6.07 3hj9A1 TYR 9 HE2 -0.18 -0.04 0.03 -0.04 6.85 6.62 3hj9A1 GLU 10 H 0.03 0.14 0.19 -0.55 8.60 8.40 3hj9A1 GLU 10 HA 0.07 0.13 0.57 -0.75 4.29 4.31 3hj9A1 GLU 10 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 3hj9A1 GLU 10 HB3 -0.03 -0.07 0.16 -0.04 1.99 2.02 3hj9A1 GLU 10 HG2 0.00 0.25 -0.06 -0.04 2.34 2.49 3hj9A1 GLU 10 HG3 0.03 -0.02 0.10 -0.04 2.34 2.41 3hj9A1 PRO 11 HA -0.28 0.24 0.81 -0.51 4.44 4.69 3hj9A1 PRO 11 HB2 -0.11 -0.02 -0.08 -0.04 2.28 2.03 3hj9A1 PRO 11 HB3 -0.19 0.04 0.12 -0.04 2.02 1.96 3hj9A1 PRO 11 HG2 0.02 -0.04 0.09 -0.04 2.03 2.06 3hj9A1 PRO 11 HG3 0.08 0.01 0.08 -0.04 2.03 2.16 3hj9A1 PRO 11 HD2 0.07 0.02 0.26 -0.04 3.68 3.99 3hj9A1 PRO 11 HD3 0.20 0.26 0.19 -0.04 3.65 4.26 3hj9A1 VAL 12 H -0.21 0.59 -0.08 -0.55 8.24 7.99 3hj9A1 VAL 12 HA -0.06 0.08 0.66 -0.75 4.13 4.06 3hj9A1 VAL 12 HB -0.09 -0.09 -0.02 -0.04 2.12 1.88 3hj9A1 VAL 12 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 3hj9A1 VAL 12 HG23 -0.08 -0.00 -0.28 -0.04 0.95 0.55 3hj9A1 LYS 13 H -0.04 0.19 0.07 -0.55 8.42 8.08 3hj9A1 LYS 13 HA -0.04 0.14 0.74 -0.75 4.32 4.41 3hj9A1 GLY 14 H -0.00 0.16 0.12 -0.55 8.43 8.16 3hj9A1 GLY 14 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 3hj9A1 GLY 14 HA3 -0.00 0.06 0.27 -0.51 4.01 3.82 3hj9A1 LEU 15 H -0.01 0.08 -0.47 -0.55 8.37 7.42 3hj9A1 LEU 15 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 3hj9A1 LEU 15 HB2 -0.04 -0.06 -0.04 -0.04 1.64 1.46 3hj9A1 LEU 15 HB3 -0.09 0.12 -0.14 -0.04 1.64 1.49 3hj9A1 LEU 15 HG -0.05 0.03 0.02 -0.04 1.64 1.60 3hj9A1 LEU 15 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3hj9A1 LEU 15 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 3hj9A1 LEU 16 H -0.05 0.08 0.16 -0.55 8.37 8.01 3hj9A1 LEU 16 HA -0.10 0.18 0.79 -0.75 4.35 4.46 3hj9A1 LEU 16 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.56 3hj9A1 LEU 16 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 3hj9A1 LEU 16 HG 0.01 0.09 -0.13 -0.04 1.64 1.56 3hj9A1 LEU 16 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 3hj9A1 LEU 16 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 3hj9A1 PRO 17 HA -0.14 0.12 0.58 -0.51 4.44 4.49 3hj9A1 PRO 17 HB2 -0.04 -0.03 -0.05 -0.04 2.28 2.12 3hj9A1 PRO 17 HB3 -0.07 0.01 -0.10 -0.04 2.02 1.81 3hj9A1 PRO 17 HG2 0.03 0.10 0.02 -0.04 2.03 2.13 3hj9A1 PRO 17 HG3 -0.26 0.04 -0.02 -0.04 2.03 1.75 3hj9A1 PRO 17 HD2 -0.02 0.05 0.15 -0.04 3.68 3.82 3hj9A1 PRO 17 HD3 -0.15 0.12 0.13 -0.04 3.65 3.71 3hj9A1 ARG 18 H -0.06 0.38 0.24 -0.55 8.46 8.48 3hj9A1 ARG 18 HA -0.03 0.08 0.60 -0.75 4.34 4.24 3hj9A1 ARG 18 HB2 -0.03 0.02 0.15 -0.04 1.90 2.01 3hj9A1 ARG 18 HB3 -0.02 0.04 0.11 -0.04 1.80 1.89 3hj9A1 ARG 18 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 3hj9A1 ARG 18 HG3 -0.04 0.08 0.07 -0.04 1.67 1.73 3hj9A1 ARG 18 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 3hj9A1 ARG 18 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 3hj9A1 PRO 19 HA -0.01 0.07 0.52 -0.51 4.44 4.50 3hj9A1 PRO 19 HB2 -0.00 0.10 -0.02 -0.04 2.28 2.31 3hj9A1 PRO 19 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 3hj9A1 PRO 19 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.06 3hj9A1 PRO 19 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 3hj9A1 PRO 19 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 3hj9A1 PRO 19 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 3hj9A1 ALA 20 H -0.01 0.14 0.10 -0.55 8.40 8.09 3hj9A1 ALA 20 HA 0.01 0.24 0.39 -0.75 4.34 4.22 3hj9A1 ALA 20 HB3 0.01 -0.02 -0.23 -0.04 1.41 1.13 3hj9A1 VAL 21 H 0.01 0.73 0.10 -0.55 8.24 8.53 3hj9A1 VAL 21 HA 0.01 0.08 0.76 -0.75 4.13 4.23 3hj9A1 VAL 21 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 3hj9A1 VAL 21 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.83 3hj9A1 VAL 21 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 3hj9A1 GLY 22 H 0.01 0.20 0.05 -0.55 8.43 8.14 3hj9A1 GLY 22 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 3hj9A1 GLY 22 HA3 0.02 0.18 0.79 -0.51 4.01 4.49 3hj9A1 THR 23 H 0.02 0.17 0.14 -0.55 8.28 8.06 3hj9A1 THR 23 HA 0.02 0.11 0.67 -0.75 4.39 4.44 3hj9A1 THR 23 HB 0.02 0.02 0.04 -0.04 4.32 4.35 3hj9A1 THR 23 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 3hj9A1 SER 24 H 0.03 0.17 0.01 -0.55 8.46 8.13 3hj9A1 SER 24 HA 0.12 0.20 0.55 -0.75 4.49 4.60 3hj9A1 SER 24 HB2 0.03 0.13 0.02 -0.04 3.95 4.08 3hj9A1 SER 24 HB3 0.01 -0.09 0.16 -0.04 3.93 3.98 3hj9A1 GLU 25 H 0.12 0.28 -0.17 -0.55 8.60 8.28 3hj9A1 GLU 25 HA 0.05 -0.01 0.28 -0.75 4.29 3.86 3hj9A1 GLU 25 HB2 0.08 0.04 -0.07 -0.04 2.09 2.11 3hj9A1 GLU 25 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 3hj9A1 GLU 25 HG2 0.04 0.07 -0.09 -0.04 2.34 2.33 3hj9A1 GLU 25 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3hj9A1 ARG 26 H 0.05 0.07 0.16 -0.55 8.46 8.18 3hj9A1 ARG 26 HA 0.03 0.12 0.46 -0.75 4.34 4.20 3hj9A1 ARG 26 HB2 0.01 0.01 0.15 -0.04 1.90 2.04 3hj9A1 ARG 26 HB3 0.02 -0.04 0.13 -0.04 1.80 1.86 3hj9A1 ARG 26 HG2 0.01 -0.00 -0.07 -0.04 1.67 1.56 3hj9A1 ARG 26 HG3 0.00 0.05 0.11 -0.04 1.67 1.80 3hj9A1 ARG 26 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 3hj9A1 ARG 26 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3hj9A1 VAL 27 H 0.06 0.10 -0.06 -0.55 8.24 7.79 3hj9A1 VAL 27 HA 0.10 0.44 0.95 -0.75 4.13 4.86 3hj9A1 VAL 27 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 3hj9A1 VAL 27 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.67 3hj9A1 VAL 27 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 3hj9A1 ILE 28 H -0.01 0.62 0.18 -0.55 8.25 8.49 3hj9A1 ILE 28 HA -0.05 0.12 0.86 -0.75 4.18 4.35 3hj9A1 ILE 28 HB -0.25 -0.04 0.09 -0.04 1.89 1.65 3hj9A1 ILE 28 HG12 -0.12 -0.00 -0.06 -0.04 1.49 1.26 3hj9A1 ILE 28 HG13 -0.22 0.02 -0.32 -0.04 1.21 0.64 3hj9A1 ILE 28 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.68 3hj9A1 ILE 28 HD13 -0.55 0.01 -0.09 -0.04 0.88 0.21 3hj9A1 THR 29 H -0.03 0.12 0.06 -0.55 8.28 7.87 3hj9A1 THR 29 HA -0.03 0.00 0.75 -0.75 4.39 4.35 3hj9A1 THR 29 HB -0.00 0.00 0.02 -0.04 4.32 4.30 3hj9A1 THR 29 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 3hj9A1 LEU 30 H -0.07 0.48 0.29 -0.55 8.37 8.53 3hj9A1 LEU 30 HA -0.06 0.10 0.80 -0.75 4.35 4.44 3hj9A1 LEU 30 HB2 -0.57 0.23 0.05 -0.04 1.64 1.31 3hj9A1 LEU 30 HB3 -0.20 0.03 -0.01 -0.04 1.64 1.41 3hj9A1 LEU 30 HG -0.16 -0.07 -0.25 -0.04 1.64 1.12 3hj9A1 LEU 30 HD13 -0.26 -0.00 -0.30 -0.04 0.93 0.33 3hj9A1 LEU 30 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 3hj9A1 PRO 31 HA 0.04 0.04 0.46 -0.51 4.44 4.47 3hj9A1 PRO 31 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 3hj9A1 PRO 31 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 3hj9A1 PRO 31 HG2 0.03 0.07 -0.07 -0.04 2.03 2.02 3hj9A1 PRO 31 HG3 0.01 -0.09 -0.09 -0.04 2.03 1.82 3hj9A1 PRO 31 HD2 -0.00 0.13 0.12 -0.04 3.68 3.88 3hj9A1 PRO 31 HD3 -0.01 0.10 0.08 -0.04 3.65 3.78 3hj9A1 GLU 32 H 0.01 0.01 0.12 -0.55 8.60 8.19 3hj9A1 GLU 32 HA -0.06 0.16 0.40 -0.75 4.29 4.04 3hj9A1 GLU 32 HB2 -0.06 -0.12 0.09 -0.04 2.09 1.97 3hj9A1 GLU 32 HB3 -0.13 0.13 -0.06 -0.04 1.99 1.89 3hj9A1 GLU 32 HG2 -0.05 0.10 0.04 -0.04 2.34 2.39 3hj9A1 GLU 32 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.29 3hj9A1 PRO 33 HA -0.20 0.02 0.48 -0.51 4.44 4.23 3hj9A1 PRO 33 HB2 -0.96 0.13 -0.01 -0.04 2.28 1.40 3hj9A1 PRO 33 HB3 -0.42 0.03 -0.00 -0.04 2.02 1.58 3hj9A1 PRO 33 HG2 -1.16 0.03 0.01 -0.04 2.03 0.87 3hj9A1 PRO 33 HG3 -1.42 0.06 0.03 -0.04 2.03 0.66 3hj9A1 PRO 33 HD2 -0.41 0.02 0.17 -0.04 3.68 3.43 3hj9A1 PRO 33 HD3 -0.60 0.21 0.17 -0.04 3.65 3.38 3hj9A1 ASP 34 H -0.16 0.07 0.11 -0.55 8.40 7.88 3hj9A1 ASP 34 HA -0.14 0.00 0.52 -0.75 4.63 4.26 3hj9A1 ASP 34 HB2 -0.05 0.00 0.07 -0.04 2.71 2.69 3hj9A1 ASP 34 HB3 -0.04 0.00 -0.05 -0.04 2.70 2.57 3hj9A1 ARG 35 H -0.10 -0.07 0.13 -0.55 8.46 7.87 3hj9A1 ARG 35 HA -0.13 0.32 0.89 -0.75 4.34 4.66 3hj9A1 ARG 35 HB2 -0.05 -0.01 -0.08 -0.04 1.90 1.72 3hj9A1 ARG 35 HB3 -0.12 0.10 -0.02 -0.04 1.80 1.72 3hj9A1 ARG 35 HG2 -0.18 0.15 -0.11 -0.04 1.67 1.49 3hj9A1 ARG 35 HG3 -0.09 -0.12 0.07 -0.04 1.67 1.49 3hj9A1 ARG 35 HD2 -0.07 -0.04 -0.02 -0.04 3.22 3.05 3hj9A1 ARG 35 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 3hj9A1 THR 36 H -0.03 -0.13 0.09 -0.55 8.28 7.65 3hj9A1 THR 36 HA 0.01 0.18 0.65 -0.75 4.39 4.47 3hj9A1 THR 36 HB 0.00 0.04 0.11 -0.04 4.32 4.43 3hj9A1 THR 36 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 3hj9A1 SER 37 H -0.00 -0.07 0.06 -0.55 8.46 7.91 3hj9A1 SER 37 HA 0.02 0.14 -0.06 -0.75 4.49 3.84 3hj9A1 SER 37 HB2 0.01 -0.06 0.11 -0.04 3.95 3.96 3hj9A1 SER 37 HB3 0.01 0.00 -0.00 -0.04 3.93 3.90 3hj9A1 GLY 38 H 0.02 0.11 0.06 -0.55 8.43 8.07 3hj9A1 GLY 38 HA2 0.02 0.05 0.15 -0.51 4.01 3.73 3hj9A1 GLY 38 HA3 0.05 0.25 0.58 -0.51 4.01 4.38 3hj9A1 PRO 40 HA 0.05 -0.07 0.14 -0.51 4.44 4.04 3hj9A1 PRO 40 HB2 0.06 0.07 0.11 -0.04 2.28 2.48 3hj9A1 PRO 40 HB3 0.05 -0.06 0.11 -0.04 2.02 2.07 3hj9A1 PRO 40 HG2 0.04 -0.03 0.06 -0.04 2.03 2.06 3hj9A1 PRO 40 HG3 0.03 -0.02 0.14 -0.04 2.03 2.14 3hj9A1 PRO 40 HD2 0.03 -0.01 -0.03 -0.04 3.68 3.63 3hj9A1 PRO 40 HD3 0.03 0.02 -0.85 -0.04 3.65 2.81 3hj9A1 LEU 41 H 0.05 0.13 0.00 -0.55 8.37 8.01 3hj9A1 LEU 41 HA 0.05 0.10 0.25 -0.75 4.35 4.00 3hj9A1 LEU 41 HB2 0.04 0.06 0.09 -0.04 1.64 1.79 3hj9A1 LEU 41 HB3 0.03 -0.01 0.10 -0.04 1.64 1.73 3hj9A1 LEU 41 HG 0.01 -0.03 0.09 -0.04 1.64 1.66 3hj9A1 LEU 41 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3hj9A1 LEU 41 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 3hj9A1 GLY 43 HA2 0.26 -0.09 0.35 -0.51 4.01 4.01 3hj9A1 GLY 43 HA3 0.11 0.06 0.22 -0.51 4.01 3.89 3hj9A1 THR 44 H 0.08 0.47 -0.77 -0.55 8.28 7.52 3hj9A1 THR 44 HA 0.07 0.05 0.37 -0.75 4.39 4.13 3hj9A1 THR 44 HB 0.05 0.02 0.11 -0.04 4.32 4.46 3hj9A1 THR 44 HG23 0.04 0.04 -0.09 -0.04 1.22 1.18 3hj9A1 LEU 45 H 0.02 0.54 0.23 -0.55 8.37 8.61 3hj9A1 LEU 45 HA -0.06 0.06 0.52 -0.75 4.35 4.11 3hj9A1 LEU 45 HB2 -0.17 -0.02 0.00 -0.04 1.64 1.41 3hj9A1 LEU 45 HB3 -0.24 -0.02 -0.01 -0.04 1.64 1.32 3hj9A1 LEU 45 HG -0.04 0.12 0.10 -0.04 1.64 1.78 3hj9A1 LEU 45 HD13 -0.08 -0.03 -0.01 -0.04 0.93 0.77 3hj9A1 LEU 45 HD23 -0.08 -0.00 0.02 -0.04 0.89 0.79 3hj9A1 TRP 46 H 0.13 0.13 -0.25 -0.55 7.97 7.43 3hj9A1 TRP 46 HA -0.01 0.02 0.47 -0.75 4.62 4.35 3hj9A1 TRP 46 HB2 -0.00 0.16 0.13 -0.04 3.23 3.48 3hj9A1 TRP 46 HB3 -0.00 -0.02 -0.01 -0.04 3.23 3.16 3hj9A1 TRP 46 HD1 -0.00 0.08 0.02 -0.04 7.22 7.28 3hj9A1 TRP 46 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.10 3hj9A1 TRP 46 HE3 -0.01 0.06 0.07 -0.04 7.59 7.67 3hj9A1 TRP 46 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.35 3hj9A1 TRP 46 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 3hj9A1 TRP 46 HH2 -0.00 -0.04 -0.00 -0.04 7.19 7.10 3hj9A1 LEU 47 H 0.16 0.32 -0.27 -0.55 8.37 8.04 3hj9A1 LEU 47 HA 0.11 0.07 0.57 -0.75 4.35 4.35 3hj9A1 LEU 47 HB2 0.08 0.07 0.07 -0.04 1.64 1.82 3hj9A1 LEU 47 HB3 0.07 -0.05 0.13 -0.04 1.64 1.75 3hj9A1 LEU 47 HG 0.13 0.05 -0.02 -0.04 1.64 1.77 3hj9A1 LEU 47 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3hj9A1 LEU 47 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3hj9A1 ARG 48 H 0.03 0.19 -0.40 -0.55 8.46 7.73 3hj9A1 ARG 48 HA 0.04 0.00 0.40 -0.75 4.34 4.03 3hj9A1 ARG 48 HB2 -0.02 0.13 0.20 -0.04 1.90 2.16 3hj9A1 ARG 48 HB3 -0.09 -0.01 0.14 -0.04 1.80 1.80 3hj9A1 ARG 48 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.49 3hj9A1 ARG 48 HG3 -0.09 -0.06 -0.02 -0.04 1.67 1.46 3hj9A1 ARG 48 HD2 -0.39 0.06 -0.07 -0.04 3.22 2.78 3hj9A1 ARG 48 HD3 -0.64 -0.05 -0.06 -0.04 3.22 2.43 3hj9A1 LYS 49 H 0.08 0.30 0.32 -0.55 8.42 8.56 3hj9A1 LYS 49 HA -0.03 0.03 0.52 -0.75 4.32 4.08 3hj9A1 LYS 49 HB2 0.04 -0.09 0.13 -0.04 1.87 1.90 3hj9A1 LYS 49 HB3 0.03 0.12 -0.18 -0.04 1.79 1.72 3hj9A1 LYS 49 HG2 0.07 0.22 -0.01 -0.04 1.46 1.70 3hj9A1 LYS 49 HG3 0.08 -0.06 -0.35 -0.04 1.46 1.08 3hj9A1 LYS 49 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 3hj9A1 LYS 49 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.58 3hj9A1 LYS 49 HE2 0.03 0.07 -0.07 -0.04 2.99 2.97 3hj9A1 LYS 49 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3hj9A1 SER 50 H 0.07 0.11 0.21 -0.55 8.46 8.29 3hj9A1 SER 50 HA 0.34 0.44 1.09 -0.75 4.49 5.61 3hj9A1 SER 50 HB2 0.11 -0.06 0.16 -0.04 3.95 4.12 3hj9A1 SER 50 HB3 0.18 0.04 0.11 -0.04 3.93 4.21 3hj9A1 THR 51 H 0.16 0.75 0.34 -0.55 8.28 8.99 3hj9A1 THR 51 HA -0.05 0.08 0.87 -0.75 4.39 4.53 3hj9A1 THR 51 HB -0.00 -0.03 0.03 -0.04 4.32 4.27 3hj9A1 THR 51 HG23 -0.40 -0.03 -0.01 -0.04 1.22 0.74 3hj9A1 ARG 52 H -0.18 0.04 0.18 -0.55 8.46 7.95 3hj9A1 ARG 52 HA 0.07 0.26 0.91 -0.75 4.34 4.83 3hj9A1 ARG 52 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 3hj9A1 ARG 52 HB3 0.06 0.11 0.21 -0.04 1.80 2.14 3hj9A1 ARG 52 HG2 0.11 0.05 -0.07 -0.04 1.67 1.72 3hj9A1 ARG 52 HG3 0.06 -0.06 -0.35 -0.04 1.67 1.28 3hj9A1 ARG 52 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.17 3hj9A1 ARG 52 HD3 0.09 0.14 -0.11 -0.04 3.22 3.29 3hj9A1 GLU 53 H -0.39 0.07 0.16 -0.55 8.60 7.89 3hj9A1 GLU 53 HA -0.05 0.14 0.84 -0.75 4.29 4.46 3hj9A1 GLU 53 HB2 -0.12 -0.03 0.15 -0.04 2.09 2.05 3hj9A1 GLU 53 HB3 -0.05 0.02 0.02 -0.04 1.99 1.93 3hj9A1 PHE 54 H 0.17 0.22 0.07 -0.55 8.34 8.23 3hj9A1 PHE 54 HA 0.02 0.13 0.94 -0.75 4.62 4.96 3hj9A1 PHE 54 HB2 0.02 0.01 -0.22 -0.04 3.15 2.92 3hj9A1 PHE 54 HB3 0.02 0.20 -0.09 -0.04 3.06 3.15 3hj9A1 PHE 54 HD2 0.02 0.02 -0.50 -0.04 7.28 6.78 3hj9A1 PHE 54 HE2 0.02 0.02 -0.40 -0.04 7.38 6.98 3hj9A1 PHE 54 HZ 0.03 0.21 -0.33 -0.04 7.32 7.19 3hj9A1 ASP 55 H 0.16 0.71 -0.01 -0.55 8.40 8.72 3hj9A1 ASP 55 HA 0.07 -0.01 0.64 -0.75 4.63 4.58 3hj9A1 ASP 55 HB2 0.05 0.07 -0.01 -0.04 2.71 2.78 3hj9A1 ASP 55 HB3 0.08 0.05 0.04 -0.04 2.70 2.83 3hj9A1 GLN 56 H 0.05 0.06 0.12 -0.55 8.47 8.16 3hj9A1 GLN 56 HA 0.04 0.25 0.55 -0.75 4.36 4.45 3hj9A1 GLN 56 HB2 0.03 -0.07 0.06 -0.04 2.15 2.13 3hj9A1 GLN 56 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3hj9A1 GLN 56 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 3hj9A1 GLN 56 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.36 3hj9A1 GLN 56 HE21 0.12 0.06 -0.20 -0.04 6.97 6.91 3hj9A1 GLN 56 HE22 0.10 0.07 -0.16 -0.04 7.69 7.66 3hj9A1 GLN 57 H 0.04 -0.06 -0.22 -0.55 8.47 7.69 3hj9A1 GLN 57 HA 0.02 0.04 0.34 -0.75 4.36 4.00 3hj9A1 GLN 57 HB2 0.02 -0.09 0.10 -0.04 2.15 2.14 3hj9A1 GLN 57 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3hj9A1 PRO 58 HA -0.00 0.10 0.56 -0.51 4.44 4.59 3hj9A1 PRO 58 HB2 -0.01 0.10 -0.00 -0.04 2.28 2.34 3hj9A1 PRO 58 HB3 -0.00 0.05 0.17 -0.04 2.02 2.19 3hj9A1 PRO 58 HG2 0.00 -0.04 0.02 -0.04 2.03 1.97 3hj9A1 PRO 58 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 3hj9A1 PRO 58 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 3hj9A1 PRO 58 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 3hj9A1 LEU 59 H -0.00 0.12 0.11 -0.55 8.37 8.05 3hj9A1 LEU 59 HA 0.03 0.13 0.57 -0.75 4.35 4.32 3hj9A1 LEU 59 HB2 0.00 -0.04 0.03 -0.04 1.64 1.60 3hj9A1 LEU 59 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.54 3hj9A1 LEU 59 HG 0.05 0.03 -0.07 -0.04 1.64 1.61 3hj9A1 LEU 59 HD13 0.01 0.02 -0.10 -0.04 0.93 0.81 3hj9A1 LEU 59 HD23 0.04 -0.00 -0.20 -0.04 0.89 0.69 3hj9A1 PRO 60 HA 0.00 0.13 0.57 -0.51 4.44 4.63 3hj9A1 PRO 60 HB2 0.02 -0.16 0.03 -0.04 2.28 2.12 3hj9A1 PRO 60 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 3hj9A1 PRO 60 HG2 0.04 -0.04 0.08 -0.04 2.03 2.06 3hj9A1 PRO 60 HG3 0.02 0.11 0.08 -0.04 2.03 2.21 3hj9A1 PRO 60 HD2 0.04 0.09 0.22 -0.04 3.68 3.98 3hj9A1 PRO 60 HD3 0.02 0.28 0.18 -0.04 3.65 4.09 3hj9A1 LEU 61 H -0.01 0.17 0.15 -0.55 8.37 8.15 3hj9A1 LEU 61 HA -0.03 0.12 0.30 -0.75 4.35 4.00 3hj9A1 LEU 61 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 3hj9A1 LEU 61 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 3hj9A1 LEU 61 HG -0.03 -0.00 -0.00 -0.04 1.64 1.56 3hj9A1 LEU 61 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 3hj9A1 LEU 61 HD23 -0.02 0.03 0.04 -0.04 0.89 0.89 3hj9A1 LYS 62 H 0.01 0.06 -0.21 -0.55 8.42 7.72 3hj9A1 LYS 62 HA 0.01 0.12 0.37 -0.75 4.32 4.07 3hj9A1 LYS 62 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 3hj9A1 LYS 62 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.77 3hj9A1 LYS 62 HG2 0.05 0.03 -0.19 -0.04 1.46 1.31 3hj9A1 LYS 62 HG3 0.01 0.03 -0.01 -0.04 1.46 1.46 3hj9A1 LYS 62 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3hj9A1 LYS 62 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 3hj9A1 LYS 62 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3hj9A1 LYS 62 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 3hj9A1 GLN 63 H 0.04 0.16 -0.29 -0.55 8.47 7.84 3hj9A1 GLN 63 HA 0.16 0.07 0.46 -0.75 4.36 4.29 3hj9A1 GLN 63 HB2 0.07 0.06 0.07 -0.04 2.15 2.31 3hj9A1 GLN 63 HB3 0.17 0.04 -0.08 -0.04 2.02 2.11 3hj9A1 GLN 63 HG2 0.20 0.02 -0.03 -0.04 2.40 2.56 3hj9A1 GLN 63 HG3 0.09 -0.10 -0.01 -0.04 2.39 2.32 3hj9A1 GLN 63 HE21 0.03 0.17 0.02 -0.04 6.97 7.15 3hj9A1 GLN 63 HE22 0.05 -0.06 0.01 -0.04 7.69 7.65 3hj9A1 LEU 64 H 0.00 0.52 -0.16 -0.55 8.37 8.18 3hj9A1 LEU 64 HA -0.04 0.04 0.35 -0.75 4.35 3.94 3hj9A1 LEU 64 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.56 3hj9A1 LEU 64 HB3 -0.05 0.06 0.04 -0.04 1.64 1.65 3hj9A1 LEU 64 HG -0.10 -0.01 -0.24 -0.04 1.64 1.26 3hj9A1 LEU 64 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.75 3hj9A1 LEU 64 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 3hj9A1 SER 65 H -0.02 0.52 -0.30 -0.55 8.46 8.11 3hj9A1 SER 65 HA -0.02 -0.00 0.28 -0.75 4.49 3.99 3hj9A1 SER 65 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 3hj9A1 SER 65 HB3 0.04 0.07 0.13 -0.04 3.93 4.12 3hj9A1 GLU 66 H -0.04 0.50 -0.08 -0.55 8.60 8.43 3hj9A1 GLU 66 HA 0.00 0.02 0.43 -0.75 4.29 3.99 3hj9A1 GLU 66 HB2 -0.16 0.06 0.13 -0.04 2.09 2.08 3hj9A1 GLU 66 HB3 -0.22 0.01 0.02 -0.04 1.99 1.76 3hj9A1 GLU 66 HG2 -0.07 -0.09 0.08 -0.04 2.34 2.21 3hj9A1 GLU 66 HG3 -0.01 0.17 0.09 -0.04 2.34 2.55 3hj9A1 LEU 67 H -0.33 0.58 -0.24 -0.55 8.37 7.83 3hj9A1 LEU 67 HA -0.49 0.01 0.34 -0.75 4.35 3.46 3hj9A1 LEU 67 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 3hj9A1 LEU 67 HB3 -0.12 0.12 0.10 -0.04 1.64 1.70 3hj9A1 LEU 67 HG -0.08 -0.01 -0.35 -0.04 1.64 1.15 3hj9A1 LEU 67 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 3hj9A1 LEU 67 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3hj9A1 LEU 68 H -0.17 0.58 -0.14 -0.55 8.37 8.10 3hj9A1 LEU 68 HA -0.33 0.02 0.38 -0.75 4.35 3.66 3hj9A1 LEU 68 HB2 -0.35 0.13 0.05 -0.04 1.64 1.43 3hj9A1 LEU 68 HB3 -1.39 -0.06 -0.11 -0.04 1.64 0.03 3hj9A1 LEU 68 HG -0.22 0.07 -0.02 -0.04 1.64 1.43 3hj9A1 LEU 68 HD13 -0.16 -0.02 -0.18 -0.04 0.93 0.52 3hj9A1 LEU 68 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.43 3hj9A1 TRP 69 H 0.15 0.62 -0.17 -0.55 7.97 8.02 3hj9A1 TRP 69 HA 0.03 -0.07 0.41 -0.75 4.62 4.24 3hj9A1 TRP 69 HB2 -0.04 0.03 0.07 -0.04 3.23 3.25 3hj9A1 TRP 69 HB3 -0.10 0.06 0.09 -0.04 3.23 3.25 3hj9A1 TRP 69 HD1 -0.12 -0.06 0.05 -0.04 7.22 7.05 3hj9A1 TRP 69 HE1 -0.06 0.49 -0.03 -0.04 10.20 10.56 3hj9A1 TRP 69 HE3 -0.07 0.07 -0.17 -0.04 7.59 7.38 3hj9A1 TRP 69 HZ2 -0.02 -0.02 -0.07 -0.04 7.44 7.29 3hj9A1 TRP 69 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 3hj9A1 TRP 69 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 3hj9A1 ALA 70 H 0.07 0.68 -0.16 -0.55 8.40 8.45 3hj9A1 ALA 70 HA -0.26 0.00 0.38 -0.75 4.34 3.71 3hj9A1 ALA 70 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 3hj9A1 ALA 71 H -0.10 0.59 -0.23 -0.55 8.40 8.12 3hj9A1 ALA 71 HA 0.00 -0.03 0.10 -0.75 4.34 3.66 3hj9A1 ALA 71 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 3hj9A1 ALA 72 H -0.14 0.47 -0.07 -0.55 8.40 8.12 3hj9A1 ALA 72 HA -0.00 0.18 0.87 -0.75 4.34 4.63 3hj9A1 ALA 72 HB3 0.15 -0.02 -0.05 -0.04 1.41 1.45 3hj9A1 GLY 73 H -0.34 0.59 0.08 -0.55 8.43 8.21 3hj9A1 GLY 73 HA2 0.21 -0.04 0.28 -0.51 4.01 3.95 3hj9A1 GLY 73 HA3 -0.53 0.07 0.36 -0.51 4.01 3.40 3hj9A1 VAL 74 H 0.16 0.14 0.14 -0.55 8.24 8.13 3hj9A1 VAL 74 HA 0.00 0.30 0.66 -0.75 4.13 4.34 3hj9A1 VAL 74 HB 0.11 -0.00 0.07 -0.04 2.12 2.26 3hj9A1 VAL 74 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.68 3hj9A1 VAL 74 HG23 0.00 0.01 -0.16 -0.04 0.95 0.75 3hj9A1 ASN 75 H 0.02 0.59 0.13 -0.55 8.53 8.72 3hj9A1 ASN 75 HA 0.35 0.17 0.75 -0.75 4.76 5.27 3hj9A1 ASN 75 HB2 0.18 -0.05 0.01 -0.04 2.88 2.97 3hj9A1 ASN 75 HB3 -0.03 0.05 -0.22 -0.04 2.79 2.55 3hj9A1 ASN 75 HD21 -0.04 0.09 -0.17 -0.04 7.03 6.86 3hj9A1 ASN 75 HD22 -0.05 -0.03 -0.12 -0.04 7.74 7.49 3hj9A1 ARG 76 H 0.05 0.40 -0.03 -0.55 8.46 8.33 3hj9A1 ARG 76 HA 0.04 0.08 0.71 -0.75 4.34 4.41 3hj9A1 ARG 76 HB2 0.02 -0.05 0.08 -0.04 1.90 1.90 3hj9A1 ARG 76 HB3 0.02 0.03 0.02 -0.04 1.80 1.82 3hj9A1 ARG 76 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.61 3hj9A1 ARG 76 HG3 0.04 0.12 -0.51 -0.04 1.67 1.28 3hj9A1 ARG 76 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3hj9A1 ARG 76 HD3 0.01 0.00 -0.08 -0.04 3.22 3.12 3hj9A1 SER 77 H 0.03 0.16 0.02 -0.55 8.46 8.13 3hj9A1 SER 77 HA 0.01 0.13 0.37 -0.75 4.49 4.24 3hj9A1 SER 77 HB2 0.00 0.02 0.03 -0.04 3.95 3.97 3hj9A1 SER 77 HB3 0.01 0.06 0.07 -0.04 3.93 4.04 3hj9A1 LEU 78 H 0.01 0.06 -0.09 -0.55 8.37 7.81 3hj9A1 LEU 78 HA 0.00 0.03 0.48 -0.75 4.35 4.11 3hj9A1 LEU 78 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 3hj9A1 LEU 78 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 3hj9A1 LEU 78 HG 0.00 0.04 -0.12 -0.04 1.64 1.52 3hj9A1 LEU 78 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 3hj9A1 LEU 78 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3hj9A1 GLY 79 H -0.00 0.13 0.23 -0.55 8.43 8.24 3hj9A1 GLY 79 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 3hj9A1 GLY 79 HA3 -0.00 0.06 0.39 -0.51 4.01 3.96 3hj9A1 GLY 80 H -0.00 0.33 -0.45 -0.55 8.43 7.77 3hj9A1 GLY 80 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 3hj9A1 GLY 80 HA3 -0.01 -0.04 0.42 -0.51 4.01 3.87 3hj9A1 GLY 81 H 0.00 0.16 -0.18 -0.55 8.43 7.87 3hj9A1 GLY 81 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 3hj9A1 GLY 81 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.73 3hj9A1 ARG 82 H -0.03 0.13 0.18 -0.55 8.46 8.19 3hj9A1 ARG 82 HA -0.08 0.25 0.99 -0.75 4.34 4.74 3hj9A1 ARG 82 HB2 -0.05 0.16 0.10 -0.04 1.90 2.06 3hj9A1 ARG 82 HB3 -0.07 0.06 0.06 -0.04 1.80 1.80 3hj9A1 ARG 82 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 3hj9A1 ARG 82 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.59 3hj9A1 ARG 82 HD2 -0.01 0.14 -0.17 -0.04 3.22 3.14 3hj9A1 ARG 82 HD3 -0.02 -0.04 -0.38 -0.04 3.22 2.74 3hj9A1 THR 83 H -0.26 0.54 0.11 -0.55 8.28 8.12 3hj9A1 THR 83 HA -0.22 -0.03 0.40 -0.75 4.39 3.79 3hj9A1 THR 83 HB -0.39 -0.05 0.09 -0.04 4.32 3.94 3hj9A1 THR 83 HG23 -1.23 -0.01 -0.11 -0.04 1.22 -0.17 3hj9A1 ALA 84 H -0.10 0.11 -0.26 -0.55 8.40 7.60 3hj9A1 ALA 84 HA -0.07 0.10 0.79 -0.75 4.34 4.41 3hj9A1 ALA 84 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 3hj9A1 PRO 85 HA -0.05 0.08 0.53 -0.51 4.44 4.50 3hj9A1 PRO 85 HB2 -0.08 -0.04 0.02 -0.04 2.28 2.14 3hj9A1 PRO 85 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 3hj9A1 PRO 85 HG2 -0.06 0.02 0.01 -0.04 2.03 1.96 3hj9A1 PRO 85 HG3 -0.06 0.00 0.06 -0.04 2.03 1.99 3hj9A1 PRO 85 HD2 -0.05 0.12 0.25 -0.04 3.68 3.95 3hj9A1 PRO 85 HD3 -0.05 0.15 0.20 -0.04 3.65 3.90 3hj9A1 SER 86 H -0.06 0.17 0.18 -0.55 8.46 8.21 3hj9A1 SER 86 HA -0.07 0.10 0.49 -0.75 4.49 4.26 3hj9A1 SER 86 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 3hj9A1 SER 86 HB3 -0.02 0.13 -0.06 -0.04 3.93 3.94 3hj9A1 PRO 87 HA -0.29 -0.02 0.42 -0.51 4.44 4.03 3hj9A1 PRO 87 HB2 -0.21 0.06 0.01 -0.04 2.28 2.09 3hj9A1 PRO 87 HB3 -0.71 0.00 0.11 -0.04 2.02 1.38 3hj9A1 PRO 87 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 3hj9A1 PRO 87 HG3 0.03 -0.01 0.02 -0.04 2.03 2.03 3hj9A1 PRO 87 HD2 -0.04 0.14 0.21 -0.04 3.68 3.95 3hj9A1 PRO 87 HD3 -0.13 0.15 0.17 -0.04 3.65 3.80 3hj9A1 TYR 88 H -0.15 0.10 0.21 -0.55 8.29 7.90 3hj9A1 TYR 88 HA -0.03 0.00 0.38 -0.75 4.56 4.16 3hj9A1 TYR 88 HB2 0.00 0.15 -0.12 -0.04 3.06 3.06 3hj9A1 TYR 88 HB3 -0.00 0.01 0.23 -0.04 2.98 3.18 3hj9A1 TYR 88 HD2 0.02 0.03 0.02 -0.04 7.15 7.17 3hj9A1 TYR 88 HE2 0.04 0.04 0.00 -0.04 6.85 6.89 3hj9A1 GLY 89 H 0.02 0.41 -0.36 -0.55 8.43 7.95 3hj9A1 GLY 89 HA2 0.01 0.01 0.28 -0.51 4.01 3.81 3hj9A1 GLY 89 HA3 0.03 0.01 0.48 -0.51 4.01 4.01 3hj9A1 GLU 90 H 0.08 0.27 -0.44 -0.55 8.60 7.96 3hj9A1 GLU 90 HA 0.03 0.02 0.44 -0.75 4.29 4.03 3hj9A1 GLU 90 HB2 0.08 0.04 -0.00 -0.04 2.09 2.16 3hj9A1 GLU 90 HB3 0.05 -0.01 -0.08 -0.04 1.99 1.91 3hj9A1 GLU 90 HG2 0.11 0.02 -0.02 -0.04 2.34 2.40 3hj9A1 GLU 90 HG3 0.14 0.04 0.02 -0.04 2.34 2.49 3hj9A1 THR 91 H 0.02 0.12 0.09 -0.55 8.28 7.97 3hj9A1 THR 91 HA 0.02 0.14 0.57 -0.75 4.39 4.37 3hj9A1 THR 91 HB 0.02 -0.07 0.21 -0.04 4.32 4.44 3hj9A1 THR 91 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 3hj9A1 VAL 92 H 0.02 0.31 0.11 -0.55 8.24 8.13 3hj9A1 VAL 92 HA 0.02 0.11 0.55 -0.75 4.13 4.05 3hj9A1 VAL 92 HB 0.00 -0.09 0.06 -0.04 2.12 2.04 3hj9A1 VAL 92 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 3hj9A1 VAL 92 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 3hj9A1 ILE 93 H 0.05 0.14 -0.05 -0.55 8.25 7.83 3hj9A1 ILE 93 HA 0.09 0.33 0.93 -0.75 4.18 4.78 3hj9A1 ILE 93 HB 0.10 0.04 0.02 -0.04 1.89 2.00 3hj9A1 ILE 93 HG12 0.05 -0.14 -0.16 -0.04 1.49 1.19 3hj9A1 ILE 93 HG13 0.07 0.04 -0.13 -0.04 1.21 1.14 3hj9A1 ILE 93 HG23 0.27 -0.01 -0.26 -0.04 0.93 0.89 3hj9A1 ILE 93 HD13 0.08 0.00 -0.26 -0.04 0.88 0.66 3hj9A1 ASP 94 H 0.13 0.62 0.33 -0.55 8.40 8.93 3hj9A1 ASP 94 HA 0.04 0.16 0.84 -0.75 4.63 4.92 3hj9A1 ASP 94 HB2 0.21 -0.02 0.09 -0.04 2.71 2.94 3hj9A1 ASP 94 HB3 -0.08 0.03 -0.01 -0.04 2.70 2.60 3hj9A1 VAL 95 H 0.01 0.23 0.20 -0.55 8.24 8.14 3hj9A1 VAL 95 HA -0.11 0.27 1.00 -0.75 4.13 4.55 3hj9A1 VAL 95 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 3hj9A1 VAL 95 HG13 -0.32 -0.01 -0.16 -0.04 0.97 0.43 3hj9A1 VAL 95 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 3hj9A1 TYR 96 H 0.08 0.74 0.46 -0.55 8.29 9.02 3hj9A1 TYR 96 HA 0.02 0.18 1.10 -0.75 4.56 5.10 3hj9A1 TYR 96 HB2 -0.04 -0.01 0.13 -0.04 3.06 3.11 3hj9A1 TYR 96 HB3 -0.01 0.00 -0.01 -0.04 2.98 2.92 3hj9A1 TYR 96 HD2 -0.00 0.07 -0.22 -0.04 7.15 6.96 3hj9A1 TYR 96 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.68 3hj9A1 VAL 97 H 0.14 0.74 0.37 -0.55 8.24 8.94 3hj9A1 VAL 97 HA -0.00 0.32 1.12 -0.75 4.13 4.81 3hj9A1 VAL 97 HB 0.07 -0.09 0.06 -0.04 2.12 2.12 3hj9A1 VAL 97 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 3hj9A1 VAL 97 HG23 -0.04 0.01 -0.25 -0.04 0.95 0.63 3hj9A1 ALA 98 H 0.01 0.69 0.30 -0.55 8.40 8.86 3hj9A1 ALA 98 HA 0.06 0.10 0.90 -0.75 4.34 4.65 3hj9A1 ALA 98 HB3 0.01 -0.05 -0.03 -0.04 1.41 1.29 3hj9A1 LEU 99 H 0.12 0.73 0.37 -0.55 8.37 9.03 3hj9A1 LEU 99 HA 0.01 0.32 0.95 -0.75 4.35 4.88 3hj9A1 LEU 99 HB2 0.13 0.07 0.13 -0.04 1.64 1.93 3hj9A1 LEU 99 HB3 0.03 -0.07 0.17 -0.04 1.64 1.73 3hj9A1 LEU 99 HG 0.02 -0.03 -0.23 -0.04 1.64 1.35 3hj9A1 LEU 99 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 3hj9A1 LEU 99 HD23 -0.03 0.03 0.05 -0.04 0.89 0.89 3hj9A1 PRO 100 HA 0.01 0.07 0.51 -0.51 4.44 4.52 3hj9A1 PRO 100 HB2 0.01 0.07 0.09 -0.04 2.28 2.41 3hj9A1 PRO 100 HB3 0.01 0.02 0.15 -0.04 2.02 2.15 3hj9A1 PRO 100 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 3hj9A1 PRO 100 HG3 -0.00 0.12 0.13 -0.04 2.03 2.24 3hj9A1 PRO 100 HD2 0.00 0.00 0.30 -0.04 3.68 3.95 3hj9A1 PRO 100 HD3 -0.01 0.50 0.35 -0.04 3.65 4.46 3hj9A1 ALA 101 H 0.05 0.07 -0.16 -0.55 8.40 7.83 3hj9A1 ALA 101 HA 0.05 0.06 0.39 -0.75 4.34 4.08 3hj9A1 ALA 101 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 3hj9A1 GLY 102 H 0.11 0.36 -0.39 -0.55 8.43 7.96 3hj9A1 GLY 102 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 3hj9A1 GLY 102 HA3 -0.03 0.06 0.54 -0.51 4.01 4.07 3hj9A1 LEU 103 H -0.10 0.68 0.47 -0.55 8.37 8.88 3hj9A1 LEU 103 HA 0.08 0.18 1.00 -0.75 4.35 4.86 3hj9A1 LEU 103 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 3hj9A1 LEU 103 HB3 -0.03 -0.08 0.24 -0.04 1.64 1.73 3hj9A1 LEU 103 HG 0.17 -0.02 -0.33 -0.04 1.64 1.42 3hj9A1 LEU 103 HD13 0.08 0.01 -0.20 -0.04 0.93 0.78 3hj9A1 LEU 103 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.63 3hj9A1 TYR 104 H 0.24 0.70 0.37 -0.55 8.29 9.04 3hj9A1 TYR 104 HA 0.04 0.19 1.00 -0.75 4.56 5.04 3hj9A1 TYR 104 HB2 0.00 0.01 -0.01 -0.04 3.06 3.03 3hj9A1 TYR 104 HB3 -0.01 -0.04 -0.17 -0.04 2.98 2.72 3hj9A1 TYR 104 HD2 0.00 0.05 -0.60 -0.04 7.15 6.57 3hj9A1 TYR 104 HE2 -0.00 0.04 -0.39 -0.04 6.85 6.46 3hj9A1 ARG 105 H 0.03 0.72 0.32 -0.55 8.46 8.98 3hj9A1 ARG 105 HA -0.50 0.18 0.99 -0.75 4.34 4.25 3hj9A1 ARG 105 HB2 -0.46 0.00 0.01 -0.04 1.90 1.41 3hj9A1 ARG 105 HB3 -0.18 -0.05 0.08 -0.04 1.80 1.62 3hj9A1 ARG 105 HG2 -0.30 0.15 -0.17 -0.04 1.67 1.30 3hj9A1 ARG 105 HG3 -1.03 0.02 -0.06 -0.04 1.67 0.56 3hj9A1 ARG 105 HD2 -0.18 -0.02 -0.05 -0.04 3.22 2.93 3hj9A1 ARG 105 HD3 -0.21 -0.01 -0.06 -0.04 3.22 2.90 3hj9A1 TYR 106 H -0.05 0.74 0.33 -0.55 8.29 8.76 3hj9A1 TYR 106 HA -0.06 0.11 0.69 -0.75 4.56 4.54 3hj9A1 TYR 106 HB2 -0.07 -0.04 -0.03 -0.04 3.06 2.88 3hj9A1 TYR 106 HB3 -0.09 0.06 0.16 -0.04 2.98 3.07 3hj9A1 TYR 106 HD2 -0.05 -0.01 -0.19 -0.04 7.15 6.86 3hj9A1 TYR 106 HE2 -0.01 0.02 -0.36 -0.04 6.85 6.46 3hj9A1 ASP 107 H -0.33 0.77 0.33 -0.55 8.40 8.62 3hj9A1 ASP 107 HA -0.22 0.18 0.75 -0.75 4.63 4.58 3hj9A1 ASP 107 HB2 -0.09 0.08 0.00 -0.04 2.71 2.66 3hj9A1 ASP 107 HB3 -0.11 -0.01 0.15 -0.04 2.70 2.68 3hj9A1 PRO 108 HA -0.40 0.07 0.40 -0.51 4.44 4.00 3hj9A1 PRO 108 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.22 3hj9A1 PRO 108 HB3 0.05 0.14 0.07 -0.04 2.02 2.24 3hj9A1 PRO 108 HG2 -0.01 0.11 0.11 -0.04 2.03 2.20 3hj9A1 PRO 108 HG3 0.04 0.07 -0.03 -0.04 2.03 2.07 3hj9A1 PRO 108 HD2 -0.13 0.03 0.23 -0.04 3.68 3.77 3hj9A1 PRO 108 HD3 -0.23 0.41 0.20 -0.04 3.65 3.98 3hj9A1 VAL 109 H -0.12 0.14 -0.06 -0.55 8.24 7.65 3hj9A1 VAL 109 HA -0.11 0.11 0.37 -0.75 4.13 3.75 3hj9A1 VAL 109 HB -0.19 -0.04 0.06 -0.04 2.12 1.91 3hj9A1 VAL 109 HG13 -0.39 0.00 -0.06 -0.04 0.97 0.48 3hj9A1 VAL 109 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 3hj9A1 HIS 110 H -0.05 0.05 -0.33 -0.55 8.41 7.54 3hj9A1 HIS 110 HA 0.02 0.20 0.77 -0.75 4.63 4.86 3hj9A1 HIS 110 HB2 -0.05 -0.01 -0.06 -0.04 3.26 3.11 3hj9A1 HIS 110 HB3 -0.01 -0.00 0.04 -0.04 3.20 3.18 3hj9A1 HIS 110 HD2 -0.04 -0.01 -0.07 -0.04 6.97 6.80 3hj9A1 HIS 110 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.63 3hj9A1 HIS 111 H 0.01 0.18 -0.27 -0.55 8.41 7.79 3hj9A1 HIS 111 HA 0.02 0.05 0.34 -0.75 4.63 4.28 3hj9A1 HIS 111 HB2 0.12 0.07 -0.04 -0.04 3.26 3.37 3hj9A1 HIS 111 HB3 0.07 0.04 -0.05 -0.04 3.20 3.22 3hj9A1 HIS 111 HD2 0.04 0.05 -0.22 -0.04 6.97 6.80 3hj9A1 HIS 111 HE1 0.18 0.13 0.00 -0.04 7.75 8.03 3hj9A1 CYS 112 H -0.12 0.32 0.06 -0.55 8.50 8.21 3hj9A1 CYS 112 HA -0.08 0.10 0.57 -0.75 4.58 4.42 3hj9A1 CYS 112 HB2 -0.02 0.04 0.05 -0.04 2.97 2.99 3hj9A1 CYS 112 HB3 -0.00 0.11 -0.09 -0.04 2.97 2.95 3hj9A1 LEU 113 H -0.04 0.62 0.27 -0.55 8.37 8.68 3hj9A1 LEU 113 HA 0.07 0.28 0.77 -0.75 4.35 4.71 3hj9A1 LEU 113 HB2 -0.21 -0.08 0.11 -0.04 1.64 1.42 3hj9A1 LEU 113 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.41 3hj9A1 LEU 113 HG -0.04 -0.03 -0.24 -0.04 1.64 1.30 3hj9A1 LEU 113 HD13 -0.26 0.00 -0.14 -0.04 0.93 0.50 3hj9A1 LEU 113 HD23 0.07 0.02 -0.26 -0.04 0.89 0.69 3hj9A1 GLU 114 H 0.10 0.66 0.31 -0.55 8.60 9.12 3hj9A1 GLU 114 HA 0.11 0.22 0.95 -0.75 4.29 4.81 3hj9A1 GLU 114 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.20 3hj9A1 GLU 114 HB3 0.01 0.08 0.04 -0.04 1.99 2.07 3hj9A1 GLU 114 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.23 3hj9A1 GLU 114 HG3 -0.01 -0.03 -0.20 -0.04 2.34 2.06 3hj9A1 LEU 115 H 0.04 0.62 0.27 -0.55 8.37 8.75 3hj9A1 LEU 115 HA -0.73 0.04 0.48 -0.75 4.35 3.38 3hj9A1 LEU 115 HB2 -0.22 0.20 0.05 -0.04 1.64 1.63 3hj9A1 LEU 115 HB3 -0.10 -0.07 0.15 -0.04 1.64 1.57 3hj9A1 LEU 115 HG -0.19 -0.05 -0.32 -0.04 1.64 1.04 3hj9A1 LEU 115 HD13 -0.54 0.04 -0.21 -0.04 0.93 0.18 3hj9A1 LEU 115 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.61 3hj9A1 LYS 116 H -0.23 0.65 0.48 -0.55 8.42 8.77 3hj9A1 LYS 116 HA 0.00 0.10 0.76 -0.75 4.32 4.43 3hj9A1 LYS 116 HB2 0.17 -0.07 -0.07 -0.04 1.87 1.86 3hj9A1 LYS 116 HB3 0.08 0.02 -0.09 -0.04 1.79 1.75 3hj9A1 LYS 116 HG2 0.17 -0.03 -0.19 -0.04 1.46 1.36 3hj9A1 LYS 116 HG3 0.04 0.09 -0.27 -0.04 1.46 1.27 3hj9A1 LYS 116 HD2 0.08 -0.01 0.07 -0.04 1.69 1.78 3hj9A1 LYS 116 HD3 0.26 -0.09 -0.06 -0.04 1.68 1.76 3hj9A1 LYS 116 HE2 0.03 -0.08 -0.24 -0.04 2.99 2.66 3hj9A1 LYS 116 HE3 0.02 0.10 -0.12 -0.04 2.99 2.95 3hj9A1 ARG 117 H -0.13 0.39 0.30 -0.55 8.46 8.47 3hj9A1 ARG 117 HA -0.06 0.06 0.44 -0.75 4.34 4.03 3hj9A1 ARG 117 HB2 -0.02 0.16 -0.15 -0.04 1.90 1.85 3hj9A1 ARG 117 HB3 -0.03 -0.07 0.06 -0.04 1.80 1.72 3hj9A1 ARG 117 HG2 -0.02 -0.09 -0.25 -0.04 1.67 1.26 3hj9A1 ARG 117 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.69 3hj9A1 ARG 117 HD2 -0.00 0.18 0.16 -0.04 3.22 3.51 3hj9A1 ARG 117 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3hj9A1 ALA 118 H -0.05 0.18 0.04 -0.55 8.40 8.03 3hj9A1 ALA 118 HA -0.06 0.13 0.60 -0.75 4.34 4.25 3hj9A1 ALA 118 HB3 -0.03 0.00 0.17 -0.04 1.41 1.51 3hj9A1 ALA 119 H -0.04 0.56 0.20 -0.55 8.40 8.58 3hj9A1 ALA 119 HA -0.01 -0.00 0.45 -0.75 4.34 4.02 3hj9A1 ALA 119 HB3 -0.02 0.05 -0.18 -0.04 1.41 1.21 3hj9A1 ASP 120 H -0.02 0.75 -0.08 -0.55 8.40 8.51 3hj9A1 ASP 120 HA 0.00 0.16 0.63 -0.75 4.63 4.67 3hj9A1 ASP 120 HB2 -0.00 0.16 0.04 -0.04 2.71 2.87 3hj9A1 ASP 120 HB3 -0.02 0.01 0.02 -0.04 2.70 2.67 3hj9A1 LEU 121 H -0.01 0.21 0.03 -0.55 8.37 8.06 3hj9A1 LEU 121 HA -0.06 0.00 0.67 -0.75 4.35 4.20 3hj9A1 LEU 121 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 3hj9A1 LEU 121 HB3 -0.02 0.00 0.09 -0.04 1.64 1.68 3hj9A1 LEU 121 HG -0.05 0.00 -0.13 -0.04 1.64 1.41 3hj9A1 LEU 121 HD13 -0.02 -0.05 -0.38 -0.04 0.93 0.44 3hj9A1 LEU 121 HD23 0.02 0.11 -0.06 -0.04 0.89 0.92 3hj9A1 ARG 122 H -0.02 0.09 -0.38 -0.55 8.46 7.60 3hj9A1 ARG 122 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3hj9A1 ARG 122 HB2 -0.02 -0.01 -0.09 -0.04 1.90 1.73 3hj9A1 ARG 122 HB3 -0.03 0.12 -0.15 -0.04 1.80 1.70 3hj9A1 ARG 122 HG2 -0.03 -0.01 -0.11 -0.04 1.67 1.48 3hj9A1 ARG 122 HG3 -0.01 -0.18 -0.29 -0.04 1.67 1.15 3hj9A1 ARG 122 HD2 -0.04 0.35 -0.18 -0.04 3.22 3.31 3hj9A1 ARG 122 HD3 -0.02 0.11 -0.20 -0.04 3.22 3.07 3hj9A1 SER 123 H -0.02 0.09 0.04 -0.55 8.46 8.02 3hj9A1 SER 123 HA -0.00 0.05 0.19 -0.75 4.49 3.97 3hj9A1 SER 123 HB2 -0.01 -0.03 -0.00 -0.04 3.95 3.86 3hj9A1 SER 123 HB3 -0.01 0.08 -0.09 -0.04 3.93 3.87 3hj9A1 THR 125 HA 0.09 -0.02 0.22 -0.75 4.39 3.93 3hj9A1 THR 125 HB 0.20 0.16 0.11 -0.04 4.32 4.75 3hj9A1 THR 125 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.24 3hj9A1 GLY 126 H 0.00 0.30 0.30 -0.55 8.43 8.49 3hj9A1 GLY 126 HA2 -0.10 0.11 0.43 -0.51 4.01 3.94 3hj9A1 GLY 126 HA3 -0.14 -0.00 0.62 -0.51 4.01 3.97 3hj9A1 TYR 127 H 0.10 0.24 -0.22 -0.55 8.29 7.85 3hj9A1 TYR 127 HA -0.01 0.16 0.80 -0.75 4.56 4.76 3hj9A1 TYR 127 HB2 0.14 0.10 -0.14 -0.04 3.06 3.11 3hj9A1 TYR 127 HB3 -0.02 -0.02 -0.22 -0.04 2.98 2.68 3hj9A1 TYR 127 HD2 0.17 0.14 -0.56 -0.04 7.15 6.86 3hj9A1 TYR 127 HE2 0.21 -0.00 -0.31 -0.04 6.85 6.70 3hj9A1 GLN 128 H -0.04 0.82 0.11 -0.55 8.47 8.82 3hj9A1 GLN 128 HA -0.29 0.09 0.74 -0.75 4.36 4.16 3hj9A1 GLN 128 HB2 -0.18 0.03 0.00 -0.04 2.15 1.96 3hj9A1 GLN 128 HB3 -0.26 -0.00 0.22 -0.04 2.02 1.94 3hj9A1 GLN 128 HG2 -0.27 0.01 0.02 -0.04 2.40 2.12 3hj9A1 GLN 128 HG3 -1.07 -0.02 -0.04 -0.04 2.39 1.21 3hj9A1 GLN 128 HE21 -0.08 0.04 -0.02 -0.04 6.97 6.87 3hj9A1 GLN 128 HE22 -0.10 -0.00 -0.02 -0.04 7.69 7.53 3hj9A1 ASP 129 H -0.41 0.33 0.09 -0.55 8.40 7.86 3hj9A1 ASP 129 HA -1.40 0.21 0.76 -0.75 4.63 3.45 3hj9A1 ASP 129 HB2 -0.66 0.03 0.15 -0.04 2.71 2.19 3hj9A1 ASP 129 HB3 -1.00 -0.01 -0.05 -0.04 2.70 1.60 3hj9A1 PHE 130 H -0.72 0.05 -0.21 -0.55 8.34 6.92 3hj9A1 PHE 130 HA -0.05 0.01 0.22 -0.75 4.62 4.05 3hj9A1 PHE 130 HB2 -0.06 0.16 -0.06 -0.04 3.15 3.15 3hj9A1 PHE 130 HB3 -0.03 -0.04 0.11 -0.04 3.06 3.06 3hj9A1 PHE 130 HD2 -0.06 0.04 -0.18 -0.04 7.28 7.05 3hj9A1 PHE 130 HE2 0.04 0.01 -0.02 -0.04 7.38 7.38 3hj9A1 PHE 130 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 3hj9A1 VAL 131 H -0.05 -0.01 -0.29 -0.55 8.24 7.34 3hj9A1 VAL 131 HA 0.11 0.14 0.82 -0.75 4.13 4.45 3hj9A1 VAL 131 HB 0.03 -0.08 0.09 -0.04 2.12 2.12 3hj9A1 VAL 131 HG13 0.19 0.06 -0.06 -0.04 0.97 1.12 3hj9A1 VAL 131 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 3hj9A1 GLY 132 H 0.16 0.73 0.22 -0.55 8.43 9.00 3hj9A1 GLY 132 HA2 0.08 0.05 0.26 -0.51 4.01 3.89 3hj9A1 GLY 132 HA3 0.14 -0.03 0.26 -0.51 4.01 3.88 3hj9A1 ALA 134 HA -0.08 -0.04 0.01 -0.75 4.34 3.47 3hj9A1 ALA 134 HB3 -0.73 0.02 -0.19 -0.04 1.41 0.47 3hj9A1 PRO 135 HA -0.03 0.02 0.45 -0.51 4.44 4.36 3hj9A1 PRO 135 HB2 -0.04 -0.05 0.06 -0.04 2.28 2.20 3hj9A1 PRO 135 HB3 -0.02 -0.08 0.06 -0.04 2.02 1.94 3hj9A1 PRO 135 HG2 -0.01 -0.13 0.15 -0.04 2.03 2.00 3hj9A1 PRO 135 HG3 0.01 0.10 -0.17 -0.04 2.03 1.92 3hj9A1 PRO 135 HD2 -0.18 0.16 0.28 -0.04 3.68 3.90 3hj9A1 PRO 135 HD3 -0.02 0.20 0.14 -0.04 3.65 3.93 3hj9A1 LEU 136 H -0.14 0.42 -0.04 -0.55 8.37 8.05 3hj9A1 LEU 136 HA -0.05 0.27 0.65 -0.75 4.35 4.46 3hj9A1 LEU 136 HB2 -0.04 0.02 0.10 -0.04 1.64 1.68 3hj9A1 LEU 136 HB3 -0.05 -0.01 -0.16 -0.04 1.64 1.38 3hj9A1 LEU 136 HG -0.07 0.07 -0.05 -0.04 1.64 1.54 3hj9A1 LEU 136 HD13 -0.06 -0.01 -0.35 -0.04 0.93 0.46 3hj9A1 LEU 136 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.66 3hj9A1 ASP 137 H -0.04 0.44 0.33 -0.55 8.40 8.58 3hj9A1 ASP 137 HA -0.07 0.25 0.94 -0.75 4.63 5.00 3hj9A1 ASP 137 HB2 -0.02 -0.08 0.12 -0.04 2.71 2.69 3hj9A1 ASP 137 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.62 3hj9A1 LEU 138 H -0.05 0.76 0.36 -0.55 8.37 8.89 3hj9A1 LEU 138 HA -0.13 0.28 1.10 -0.75 4.35 4.85 3hj9A1 LEU 138 HB2 -0.13 -0.05 0.15 -0.04 1.64 1.57 3hj9A1 LEU 138 HB3 -0.54 0.04 0.04 -0.04 1.64 1.14 3hj9A1 LEU 138 HG -0.08 -0.00 -0.06 -0.04 1.64 1.46 3hj9A1 LEU 138 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.75 3hj9A1 LEU 138 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 3hj9A1 VAL 139 H -0.10 0.64 0.28 -0.55 8.24 8.51 3hj9A1 VAL 139 HA 0.01 0.21 1.00 -0.75 4.13 4.60 3hj9A1 VAL 139 HB 0.02 -0.06 0.06 -0.04 2.12 2.09 3hj9A1 VAL 139 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 3hj9A1 VAL 139 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 3hj9A1 PHE 140 H 0.27 0.78 0.31 -0.55 8.34 9.15 3hj9A1 PHE 140 HA 0.09 0.19 0.75 -0.75 4.62 4.90 3hj9A1 PHE 140 HB2 0.04 -0.13 0.26 -0.04 3.15 3.29 3hj9A1 PHE 140 HB3 0.04 0.01 0.06 -0.04 3.06 3.12 3hj9A1 PHE 140 HD2 0.03 0.02 -0.17 -0.04 7.28 7.12 3hj9A1 PHE 140 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 3hj9A1 PHE 140 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 3hj9A1 VAL 141 H 0.20 0.79 0.38 -0.55 8.24 9.05 3hj9A1 VAL 141 HA 0.10 0.11 0.87 -0.75 4.13 4.46 3hj9A1 VAL 141 HB 0.27 0.01 0.10 -0.04 2.12 2.46 3hj9A1 VAL 141 HG13 0.06 -0.01 -0.39 -0.04 0.97 0.58 3hj9A1 VAL 141 HG23 -0.11 0.02 -0.22 -0.04 0.95 0.60 3hj9A1 ALA 142 H 0.08 0.82 0.36 -0.55 8.40 9.11 3hj9A1 ALA 142 HA 0.02 0.25 0.72 -0.75 4.34 4.59 3hj9A1 ALA 142 HB3 -0.08 -0.03 0.06 -0.04 1.41 1.32 3hj9A1 ASN 143 H -0.01 0.81 0.37 -0.55 8.53 9.16 3hj9A1 ASN 143 HA 0.07 0.17 0.95 -0.75 4.76 5.19 3hj9A1 ASN 143 HB2 0.06 0.08 0.04 -0.04 2.88 3.01 3hj9A1 ASN 143 HB3 0.03 0.04 0.25 -0.04 2.79 3.07 3hj9A1 ASN 143 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 3hj9A1 ASN 143 HD22 0.07 0.07 -0.05 -0.04 7.74 7.79 3hj9A1 HIS 144 H 0.17 0.77 0.29 -0.55 8.41 9.10 3hj9A1 HIS 144 HA 0.03 0.04 0.37 -0.75 4.63 4.31 3hj9A1 HIS 144 HB2 0.02 0.08 0.16 -0.04 3.26 3.48 3hj9A1 HIS 144 HB3 0.02 -0.03 0.07 -0.04 3.20 3.21 3hj9A1 HIS 144 HD2 0.02 0.16 -0.08 -0.04 6.97 7.02 3hj9A1 HIS 144 HE1 -0.00 -0.09 -0.07 -0.04 7.75 7.55 3hj9A1 GLY 145 H 0.09 0.09 -0.21 -0.55 8.43 7.85 3hj9A1 GLY 145 HA2 0.06 0.05 0.45 -0.51 4.01 4.06 3hj9A1 GLY 145 HA3 0.05 -0.03 0.25 -0.51 4.01 3.78 3hj9A1 ARG 146 H 0.04 0.34 -0.32 -0.55 8.46 7.97 3hj9A1 ARG 146 HA 0.04 0.12 0.52 -0.75 4.34 4.27 3hj9A1 ARG 146 HB2 0.03 0.16 0.07 -0.04 1.90 2.12 3hj9A1 ARG 146 HB3 0.04 -0.07 0.00 -0.04 1.80 1.73 3hj9A1 ARG 146 HG2 0.03 -0.03 -0.06 -0.04 1.67 1.56 3hj9A1 ARG 146 HG3 0.03 -0.13 -0.13 -0.04 1.67 1.40 3hj9A1 ARG 146 HD2 0.03 0.20 0.06 -0.04 3.22 3.46 3hj9A1 ARG 146 HD3 0.03 -0.09 0.01 -0.04 3.22 3.13 3hj9A1 GLN 148 HA 0.06 -0.07 0.22 -0.75 4.36 3.81 3hj9A1 GLN 148 HB2 0.04 0.02 -0.00 -0.04 2.15 2.16 3hj9A1 GLN 148 HB3 0.04 -0.07 0.07 -0.04 2.02 2.02 3hj9A1 GLN 148 HG2 0.06 0.18 0.13 -0.04 2.40 2.72 3hj9A1 GLN 148 HG3 0.04 -0.06 0.05 -0.04 2.39 2.38 3hj9A1 GLN 148 HE21 0.10 -0.12 0.03 -0.04 6.97 6.94 3hj9A1 GLN 148 HE22 0.10 0.66 0.16 -0.04 7.69 8.57 3hj9A1 GLU 149 H 0.08 0.25 0.14 -0.55 8.60 8.52 3hj9A1 GLU 149 HA 0.06 0.15 0.64 -0.75 4.29 4.38 3hj9A1 GLU 149 HB2 0.06 0.06 0.12 -0.04 2.09 2.29 3hj9A1 GLU 149 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 3hj9A1 PRO 151 HA -0.00 0.05 0.20 -0.51 4.44 4.18 3hj9A1 PRO 151 HB2 -0.08 -0.16 0.02 -0.04 2.28 2.01 3hj9A1 PRO 151 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3hj9A1 PRO 151 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 3hj9A1 PRO 151 HG3 0.03 0.06 0.16 -0.04 2.03 2.25 3hj9A1 PRO 151 HD2 -0.10 -0.10 0.04 -0.04 3.68 3.49 3hj9A1 PRO 151 HD3 0.07 0.08 -0.17 -0.04 3.65 3.58 3hj9A1 PRO 152 HA -0.02 0.12 0.43 -0.51 4.44 4.46 3hj9A1 PRO 152 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 3hj9A1 PRO 152 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 3hj9A1 PRO 152 HG2 -0.02 -0.04 0.12 -0.04 2.03 2.04 3hj9A1 PRO 152 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3hj9A1 PRO 152 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 3hj9A1 PRO 152 HD3 0.00 0.23 0.13 -0.04 3.65 3.97 3hj9A1 LYS 153 H -0.06 0.15 -0.13 -0.55 8.42 7.82 3hj9A1 LYS 153 HA -0.06 0.11 0.45 -0.75 4.32 4.07 3hj9A1 LYS 153 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 3hj9A1 LYS 153 HB3 -0.06 0.03 0.10 -0.04 1.79 1.82 3hj9A1 LYS 153 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 3hj9A1 LYS 153 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.39 3hj9A1 LYS 153 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 3hj9A1 LYS 153 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 3hj9A1 LYS 153 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.93 3hj9A1 LYS 153 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 3hj9A1 LEU 154 H -0.20 0.42 -0.41 -0.55 8.37 7.63 3hj9A1 LEU 154 HA -0.30 0.13 0.88 -0.75 4.35 4.31 3hj9A1 LEU 154 HB2 -0.61 0.21 0.06 -0.04 1.64 1.26 3hj9A1 LEU 154 HB3 -1.36 -0.05 0.11 -0.04 1.64 0.30 3hj9A1 LEU 154 HG -0.19 -0.08 -0.13 -0.04 1.64 1.20 3hj9A1 LEU 154 HD13 -0.11 0.02 -0.00 -0.04 0.93 0.79 3hj9A1 LEU 154 HD23 -0.15 0.02 -0.02 -0.04 0.89 0.70 3hj9A1 ARG 155 H -0.16 0.46 -0.09 -0.55 8.46 8.12 3hj9A1 ARG 155 HA -0.15 0.08 0.30 -0.75 4.34 3.81 3hj9A1 ARG 155 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 3hj9A1 ARG 155 HB3 -0.01 -0.00 -0.01 -0.04 1.80 1.74 3hj9A1 ARG 155 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 3hj9A1 ARG 155 HG3 -0.06 0.09 0.05 -0.04 1.67 1.70 3hj9A1 ARG 155 HD2 0.08 -0.01 0.06 -0.04 3.22 3.31 3hj9A1 ARG 155 HD3 0.11 0.05 -0.01 -0.04 3.22 3.32 3hj9A1 GLU 156 H -0.06 0.19 -0.13 -0.55 8.60 8.06 3hj9A1 GLU 156 HA 0.01 0.00 0.44 -0.75 4.29 3.98 3hj9A1 GLU 156 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3hj9A1 GLU 156 HB3 -0.03 0.00 0.06 -0.04 1.99 1.97 3hj9A1 GLU 156 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 3hj9A1 GLU 156 HG3 -0.02 -0.00 -0.15 -0.04 2.34 2.13 3hj9A1 THR 157 H -0.09 0.16 -0.27 -0.55 8.28 7.53 3hj9A1 THR 157 HA 0.01 0.07 0.39 -0.75 4.39 4.11 3hj9A1 THR 157 HB -0.09 0.14 0.13 -0.04 4.32 4.46 3hj9A1 THR 157 HG23 0.10 0.00 -0.08 -0.04 1.22 1.20 3hj9A1 PHE 158 H -0.01 0.60 -0.06 -0.55 8.34 8.31 3hj9A1 PHE 158 HA -0.05 0.03 0.46 -0.75 4.62 4.31 3hj9A1 PHE 158 HB2 -0.05 0.06 0.13 -0.04 3.15 3.25 3hj9A1 PHE 158 HB3 -0.06 0.00 0.02 -0.04 3.06 2.98 3hj9A1 PHE 158 HD2 -0.08 -0.03 -0.10 -0.04 7.28 7.03 3hj9A1 PHE 158 HE2 -0.12 0.00 -0.04 -0.04 7.38 7.18 3hj9A1 PHE 158 HZ -0.10 -0.01 -0.01 -0.04 7.32 7.15 3hj9A1 SER 159 H 0.07 0.62 -0.07 -0.55 8.46 8.53 3hj9A1 SER 159 HA 0.03 0.00 0.38 -0.75 4.49 4.15 3hj9A1 SER 159 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 3hj9A1 SER 159 HB3 -0.00 0.00 -0.02 -0.04 3.93 3.86 3hj9A1 ALA 160 H 0.02 0.59 -0.08 -0.55 8.40 8.38 3hj9A1 ALA 160 HA -0.01 0.05 0.38 -0.75 4.34 4.00 3hj9A1 ALA 160 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 3hj9A1 ALA 161 H 0.03 0.57 -0.14 -0.55 8.40 8.31 3hj9A1 ALA 161 HA -0.02 0.02 0.43 -0.75 4.34 4.01 3hj9A1 ALA 161 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 3hj9A1 ALA 162 H -0.01 0.50 -0.06 -0.55 8.40 8.28 3hj9A1 ALA 162 HA -0.05 0.06 0.42 -0.75 4.34 4.02 3hj9A1 ALA 162 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 3hj9A1 ALA 163 H -0.03 0.57 -0.08 -0.55 8.40 8.31 3hj9A1 ALA 163 HA -0.18 0.04 0.39 -0.75 4.34 3.84 3hj9A1 ALA 163 HB3 -0.10 -0.03 0.07 -0.04 1.41 1.31 3hj9A1 GLY 164 H -0.10 0.50 -0.22 -0.55 8.43 8.06 3hj9A1 GLY 164 HA2 -0.13 -0.05 0.37 -0.51 4.01 3.68 3hj9A1 GLY 164 HA3 -0.07 -0.02 0.29 -0.51 4.01 3.70 3hj9A1 ALA 165 H -0.08 0.58 -0.11 -0.55 8.40 8.24 3hj9A1 ALA 165 HA -0.04 -0.06 0.39 -0.75 4.34 3.88 3hj9A1 ALA 165 HB3 -0.05 0.04 0.18 -0.04 1.41 1.54 3hj9A1 ALA 167 HA 0.01 -0.13 0.27 -0.75 4.34 3.74 3hj9A1 ALA 167 HB3 -0.33 -0.01 0.03 -0.04 1.41 1.06 3hj9A1 GLU 168 H -0.02 0.54 -1.43 -0.55 8.60 7.15 3hj9A1 GLU 168 HA 0.24 -0.05 0.52 -0.75 4.29 4.24 3hj9A1 GLU 168 HB2 0.02 0.10 0.11 -0.04 2.09 2.27 3hj9A1 GLU 168 HB3 0.01 0.14 0.18 -0.04 1.99 2.27 3hj9A1 GLU 168 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 3hj9A1 GLU 168 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.17 3hj9A1 ASN 169 H 0.02 0.69 0.29 -0.55 8.53 8.99 3hj9A1 ASN 169 HA 0.05 -0.01 0.48 -0.75 4.76 4.54 3hj9A1 ASN 169 HB2 0.00 0.03 -0.16 -0.04 2.88 2.71 3hj9A1 ASN 169 HB3 -0.01 -0.06 -0.27 -0.04 2.79 2.41 3hj9A1 ASN 169 HD21 -0.10 0.11 -0.25 -0.04 7.03 6.75 3hj9A1 ASN 169 HD22 -0.12 0.34 -0.09 -0.04 7.74 7.83 3hj9A1 ALA 170 H 0.09 0.21 -0.44 -0.55 8.40 7.71 3hj9A1 ALA 170 HA 0.14 0.01 0.37 -0.75 4.34 4.10 3hj9A1 ALA 170 HB3 0.09 0.05 -0.01 -0.04 1.41 1.50 3hj9A1 TYR 171 H 0.19 0.61 -0.06 -0.55 8.29 8.48 3hj9A1 TYR 171 HA 0.09 0.01 0.49 -0.75 4.56 4.40 3hj9A1 TYR 171 HB2 0.04 0.14 0.23 -0.04 3.06 3.42 3hj9A1 TYR 171 HB3 0.04 -0.03 -0.08 -0.04 2.98 2.87 3hj9A1 TYR 171 HD2 0.04 0.08 -0.03 -0.04 7.15 7.20 3hj9A1 TYR 171 HE2 0.05 0.09 -0.08 -0.04 6.85 6.86 3hj9A1 LEU 172 H 0.19 0.61 -0.15 -0.55 8.37 8.47 3hj9A1 LEU 172 HA 0.10 0.05 0.40 -0.75 4.35 4.14 3hj9A1 LEU 172 HB2 0.10 0.13 0.14 -0.04 1.64 1.98 3hj9A1 LEU 172 HB3 0.08 -0.09 0.00 -0.04 1.64 1.59 3hj9A1 LEU 172 HG 0.07 0.14 0.05 -0.04 1.64 1.86 3hj9A1 LEU 172 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3hj9A1 LEU 172 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 3hj9A1 TYR 173 H 0.23 0.61 -0.14 -0.55 8.29 8.44 3hj9A1 TYR 173 HA 0.08 -0.02 0.39 -0.75 4.56 4.26 3hj9A1 TYR 173 HB2 0.09 0.04 0.06 -0.04 3.06 3.21 3hj9A1 TYR 173 HB3 0.07 0.09 0.12 -0.04 2.98 3.22 3hj9A1 TYR 173 HD2 0.08 0.06 -0.14 -0.04 7.15 7.11 3hj9A1 TYR 173 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 3hj9A1 CYS 174 H 0.16 0.65 -0.24 -0.55 8.50 8.53 3hj9A1 CYS 174 HA -0.02 -0.11 0.24 -0.75 4.58 3.93 3hj9A1 CYS 174 HB2 0.12 0.14 0.10 -0.04 2.97 3.30 3hj9A1 CYS 174 HB3 0.09 0.12 -0.28 -0.04 2.97 2.86 3hj9A1 ALA 175 H 0.06 0.49 -0.21 -0.55 8.40 8.21 3hj9A1 ALA 175 HA 0.03 0.05 0.40 -0.75 4.34 4.07 3hj9A1 ALA 175 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 3hj9A1 SER 176 H -0.07 0.59 -0.09 -0.55 8.46 8.35 3hj9A1 SER 176 HA -0.03 -0.00 0.45 -0.75 4.49 4.15 3hj9A1 SER 176 HB2 -0.04 -0.17 0.06 -0.04 3.95 3.75 3hj9A1 SER 176 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 3hj9A1 ALA 177 H -0.29 0.52 -0.25 -0.55 8.40 7.82 3hj9A1 ALA 177 HA -0.12 0.06 0.69 -0.75 4.34 4.22 3hj9A1 ALA 177 HB3 -0.35 -0.03 0.02 -0.04 1.41 1.00 3hj9A1 GLY 178 H -0.05 0.36 -0.24 -0.55 8.43 7.95 3hj9A1 GLY 178 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 3hj9A1 GLY 178 HA3 -0.01 -0.04 0.44 -0.51 4.01 3.89 3hj9A1 LEU 179 H -0.00 0.75 0.06 -0.55 8.37 8.63 3hj9A1 LEU 179 HA 0.07 0.03 0.85 -0.75 4.35 4.55 3hj9A1 LEU 179 HB2 0.06 -0.05 0.01 -0.04 1.64 1.62 3hj9A1 LEU 179 HB3 0.10 0.10 -0.04 -0.04 1.64 1.76 3hj9A1 LEU 179 HG 0.03 0.08 -0.30 -0.04 1.64 1.41 3hj9A1 LEU 179 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.86 3hj9A1 LEU 179 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.69 3hj9A1 GLY 180 H 0.18 0.70 0.41 -0.55 8.43 9.17 3hj9A1 GLY 180 HA2 0.13 0.14 0.77 -0.51 4.01 4.55 3hj9A1 GLY 180 HA3 0.18 -0.06 0.29 -0.51 4.01 3.91 3hj9A1 ALA 181 H 0.19 0.26 0.30 -0.55 8.40 8.60 3hj9A1 ALA 181 HA 0.12 0.35 0.72 -0.75 4.34 4.78 3hj9A1 ALA 181 HB3 -0.14 0.01 -0.07 -0.04 1.41 1.17 3hj9A1 VAL 182 H 0.01 0.41 0.19 -0.55 8.24 8.30 3hj9A1 VAL 182 HA 0.19 0.01 0.54 -0.75 4.13 4.12 3hj9A1 VAL 182 HB 0.20 0.12 0.15 -0.04 2.12 2.55 3hj9A1 VAL 182 HG13 0.21 -0.02 0.08 -0.04 0.97 1.20 3hj9A1 VAL 182 HG23 0.17 0.02 0.01 -0.04 0.95 1.11 3hj9A1 VAL 183 H 0.21 0.11 0.13 -0.55 8.24 8.14 3hj9A1 VAL 183 HA 0.06 0.23 0.93 -0.75 4.13 4.60 3hj9A1 VAL 183 HB 0.12 0.02 0.09 -0.04 2.12 2.31 3hj9A1 VAL 183 HG13 0.25 -0.02 -0.01 -0.04 0.97 1.14 3hj9A1 VAL 183 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3hj9A1 ARG 184 H 0.12 0.84 0.35 -0.55 8.46 9.21 3hj9A1 ARG 184 HA 0.17 0.08 0.82 -0.75 4.34 4.66 3hj9A1 ARG 184 HB2 0.12 -0.04 0.04 -0.04 1.90 1.98 3hj9A1 ARG 184 HB3 0.16 -0.02 0.03 -0.04 1.80 1.92 3hj9A1 ARG 184 HG2 0.11 0.05 -0.18 -0.04 1.67 1.61 3hj9A1 ARG 184 HG3 0.11 0.03 -0.66 -0.04 1.67 1.10 3hj9A1 ARG 184 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 3hj9A1 ARG 184 HD3 0.07 -0.06 -0.09 -0.04 3.22 3.10 3hj9A1 GLY 185 H 0.21 0.12 0.14 -0.55 8.43 8.35 3hj9A1 GLY 185 HA2 0.06 0.25 0.85 -0.51 4.01 4.66 3hj9A1 GLY 185 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 3hj9A1 TRP 186 H 0.40 0.02 0.03 -0.55 7.97 7.86 3hj9A1 TRP 186 HA -0.06 0.11 0.66 -0.75 4.62 4.58 3hj9A1 TRP 186 HB2 0.10 -0.03 0.14 -0.04 3.23 3.40 3hj9A1 TRP 186 HB3 -0.06 0.02 -0.00 -0.04 3.23 3.14 3hj9A1 TRP 186 HD1 0.18 -0.05 0.02 -0.04 7.22 7.33 3hj9A1 TRP 186 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.11 3hj9A1 TRP 186 HE3 -1.32 0.03 -0.12 -0.04 7.59 6.14 3hj9A1 TRP 186 HZ2 -0.20 0.08 0.00 -0.04 7.44 7.28 3hj9A1 TRP 186 HZ3 -0.42 0.04 -0.03 -0.04 7.13 6.68 3hj9A1 TRP 186 HH2 -0.16 0.01 0.05 -0.04 7.19 7.05 3hj9A1 LEU 187 H 0.06 0.41 0.04 -0.55 8.37 8.34 3hj9A1 LEU 187 HA 0.29 0.31 0.80 -0.75 4.35 4.99 3hj9A1 LEU 187 HB2 0.09 0.02 -0.06 -0.04 1.64 1.64 3hj9A1 LEU 187 HB3 0.11 -0.00 -0.24 -0.04 1.64 1.47 3hj9A1 LEU 187 HG 0.11 0.00 -0.43 -0.04 1.64 1.28 3hj9A1 LEU 187 HD13 0.09 -0.01 -0.49 -0.04 0.93 0.47 3hj9A1 LEU 187 HD23 0.14 0.03 -0.28 -0.04 0.89 0.74 3hj9A1 ASN 188 H 0.25 0.80 0.16 -0.55 8.53 9.20 3hj9A1 ASN 188 HA 0.22 0.05 0.70 -0.75 4.76 4.98 3hj9A1 ASN 188 HB2 -0.11 0.12 0.15 -0.04 2.88 3.00 3hj9A1 ASN 188 HB3 0.01 0.02 0.18 -0.04 2.79 2.96 3hj9A1 ASN 188 HD21 -0.02 -0.03 0.03 -0.04 7.03 6.97 3hj9A1 ASN 188 HD22 -0.13 0.12 0.07 -0.04 7.74 7.76 3hj9A1 ARG 189 H 0.08 0.29 -0.02 -0.55 8.46 8.26 3hj9A1 ARG 189 HA 0.05 0.10 0.15 -0.75 4.34 3.88 3hj9A1 ARG 189 HB2 0.02 -0.10 0.14 -0.04 1.90 1.92 3hj9A1 ARG 189 HB3 0.03 0.07 0.08 -0.04 1.80 1.93 3hj9A1 ARG 189 HG2 0.05 0.10 -0.00 -0.04 1.67 1.77 3hj9A1 ARG 189 HG3 0.04 0.08 0.08 -0.04 1.67 1.83 3hj9A1 ARG 189 HD2 0.01 -0.12 0.08 -0.04 3.22 3.15 3hj9A1 ARG 189 HD3 0.03 0.06 0.07 -0.04 3.22 3.34 3hj9A1 ARG 190 H 0.02 0.07 -0.07 -0.55 8.46 7.92 3hj9A1 ARG 190 HA -0.02 0.16 0.46 -0.75 4.34 4.18 3hj9A1 ARG 190 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 3hj9A1 ARG 190 HB3 -0.03 0.05 -0.00 -0.04 1.80 1.78 3hj9A1 ARG 190 HG2 -0.02 0.08 0.03 -0.04 1.67 1.71 3hj9A1 ARG 190 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.63 3hj9A1 ARG 190 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3hj9A1 ARG 190 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 3hj9A1 GLN 191 H -0.02 0.04 -0.25 -0.55 8.47 7.70 3hj9A1 GLN 191 HA -0.15 0.07 0.46 -0.75 4.36 3.98 3hj9A1 GLN 191 HB2 -0.04 -0.07 0.07 -0.04 2.15 2.07 3hj9A1 GLN 191 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3hj9A1 GLN 191 HG2 0.07 0.07 -0.24 -0.04 2.40 2.26 3hj9A1 GLN 191 HG3 -0.09 -0.01 -0.00 -0.04 2.39 2.24 3hj9A1 GLN 191 HE21 -0.05 0.10 0.11 -0.04 6.97 7.09 3hj9A1 GLN 191 HE22 0.04 0.02 -0.07 -0.04 7.69 7.65 3hj9A1 LEU 192 H 0.01 0.57 -0.11 -0.55 8.37 8.30 3hj9A1 LEU 192 HA 0.11 0.04 0.36 -0.75 4.35 4.12 3hj9A1 LEU 192 HB2 0.07 -0.00 -0.00 -0.04 1.64 1.66 3hj9A1 LEU 192 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 3hj9A1 LEU 192 HG 0.00 0.01 -0.20 -0.04 1.64 1.41 3hj9A1 LEU 192 HD13 0.06 0.00 -0.03 -0.04 0.93 0.91 3hj9A1 LEU 192 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 3hj9A1 ALA 193 H -0.03 0.52 -0.14 -0.55 8.40 8.21 3hj9A1 ALA 193 HA -0.06 -0.02 0.36 -0.75 4.34 3.86 3hj9A1 ALA 193 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 3hj9A1 GLU 194 H -0.10 0.39 -0.23 -0.55 8.60 8.12 3hj9A1 GLU 194 HA -0.08 -0.01 0.44 -0.75 4.29 3.89 3hj9A1 GLU 194 HB2 -0.11 -0.09 0.10 -0.04 2.09 1.95 3hj9A1 GLU 194 HB3 -0.24 0.12 0.19 -0.04 1.99 2.02 3hj9A1 GLU 194 HG2 -0.17 -0.11 -0.03 -0.04 2.34 1.98 3hj9A1 GLU 194 HG3 -0.26 0.06 -0.30 -0.04 2.34 1.80 3hj9A1 HIS 195 H -0.19 0.42 -0.18 -0.55 8.41 7.90 3hj9A1 HIS 195 HA -0.03 -0.02 0.23 -0.75 4.63 4.06 3hj9A1 HIS 195 HB2 -0.03 0.10 0.09 -0.04 3.26 3.38 3hj9A1 HIS 195 HB3 -0.03 -0.09 0.03 -0.04 3.20 3.07 3hj9A1 HIS 195 HD2 -0.02 -0.08 -0.24 -0.04 6.97 6.59 3hj9A1 HIS 195 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 3hj9A1 SER 197 HA -0.02 -0.02 0.22 -0.75 4.49 3.91 3hj9A1 SER 197 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 3hj9A1 SER 197 HB3 -0.01 -0.11 0.17 -0.04 3.93 3.93 3hj9A1 LEU 198 H -0.06 0.58 0.22 -0.55 8.37 8.56 3hj9A1 LEU 198 HA -0.03 -0.04 0.51 -0.75 4.35 4.04 3hj9A1 LEU 198 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3hj9A1 LEU 198 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.55 3hj9A1 LEU 198 HG -0.16 0.18 0.04 -0.04 1.64 1.66 3hj9A1 LEU 198 HD13 -0.11 -0.05 -0.15 -0.04 0.93 0.58 3hj9A1 LEU 198 HD23 -0.39 -0.03 -0.10 -0.04 0.89 0.33 3hj9A1 ASN 199 H 0.02 0.02 0.14 -0.55 8.53 8.17 3hj9A1 ASN 199 HA 0.01 0.14 0.53 -0.75 4.76 4.68 3hj9A1 ASN 199 HB2 0.03 -0.05 0.03 -0.04 2.88 2.85 3hj9A1 ASN 199 HB3 0.02 -0.13 0.11 -0.04 2.79 2.76 3hj9A1 ASN 199 HD21 0.04 0.04 0.01 -0.04 7.03 7.09 3hj9A1 ASN 199 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 3hj9A1 GLU 200 H 0.00 0.11 0.14 -0.55 8.60 8.31 3hj9A1 GLU 200 HA -0.01 0.18 0.35 -0.75 4.29 4.06 3hj9A1 GLU 200 HB2 0.00 -0.07 0.13 -0.04 2.09 2.11 3hj9A1 GLU 200 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 3hj9A1 GLU 200 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 3hj9A1 GLU 200 HG3 -0.01 0.00 0.09 -0.04 2.34 2.39 3hj9A1 ASP 201 H 0.03 0.02 -0.18 -0.55 8.40 7.72 3hj9A1 ASP 201 HA 0.04 0.18 0.53 -0.75 4.63 4.62 3hj9A1 ASP 201 HB2 0.10 -0.11 0.13 -0.04 2.71 2.78 3hj9A1 ASP 201 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 3hj9A1 GLU 202 H 0.04 0.52 -0.51 -0.55 8.60 8.11 3hj9A1 GLU 202 HA 0.11 0.27 0.97 -0.75 4.29 4.88 3hj9A1 GLU 202 HB2 0.03 0.11 0.09 -0.04 2.09 2.27 3hj9A1 GLU 202 HB3 0.04 0.03 -0.12 -0.04 1.99 1.90 3hj9A1 GLU 202 HG2 0.09 0.07 -0.11 -0.04 2.34 2.35 3hj9A1 GLU 202 HG3 0.07 -0.19 -0.26 -0.04 2.34 1.92 3hj9A1 GLU 203 H 0.12 0.67 0.29 -0.55 8.60 9.13 3hj9A1 GLU 203 HA 0.05 0.24 0.90 -0.75 4.29 4.72 3hj9A1 GLU 203 HB2 0.14 -0.00 -0.14 -0.04 2.09 2.05 3hj9A1 GLU 203 HB3 0.24 -0.08 0.12 -0.04 1.99 2.23 3hj9A1 GLU 203 HG2 0.09 0.15 -0.33 -0.04 2.34 2.21 3hj9A1 GLU 203 HG3 0.05 0.00 -0.01 -0.04 2.34 2.34 3hj9A1 PRO 204 HA 0.06 0.09 0.60 -0.51 4.44 4.68 3hj9A1 PRO 204 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.20 3hj9A1 PRO 204 HB3 0.02 0.05 -0.03 -0.04 2.02 2.01 3hj9A1 PRO 204 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 3hj9A1 PRO 204 HG3 -0.03 0.09 -0.07 -0.04 2.03 1.97 3hj9A1 PRO 204 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 3hj9A1 PRO 204 HD3 -0.01 0.23 0.12 -0.04 3.65 3.96 3hj9A1 ILE 205 H 0.11 0.66 0.47 -0.55 8.25 8.94 3hj9A1 ILE 205 HA 0.05 0.11 0.89 -0.75 4.18 4.48 3hj9A1 ILE 205 HB 0.09 0.07 0.12 -0.04 1.89 2.14 3hj9A1 ILE 205 HG12 0.07 0.07 0.04 -0.04 1.49 1.63 3hj9A1 ILE 205 HG13 0.04 -0.10 -0.10 -0.04 1.21 1.00 3hj9A1 ILE 205 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 3hj9A1 ILE 205 HD13 0.06 0.01 -0.11 -0.04 0.88 0.80 3hj9A1 LEU 206 H 0.18 0.29 0.37 -0.55 8.37 8.66 3hj9A1 LEU 206 HA 0.10 0.22 0.72 -0.75 4.35 4.64 3hj9A1 LEU 206 HB2 0.09 -0.05 0.05 -0.04 1.64 1.68 3hj9A1 LEU 206 HB3 0.09 0.09 0.08 -0.04 1.64 1.86 3hj9A1 LEU 206 HG 0.00 -0.08 -0.31 -0.04 1.64 1.20 3hj9A1 LEU 206 HD13 -0.14 -0.00 -0.17 -0.04 0.93 0.58 3hj9A1 LEU 206 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 3hj9A1 SER 207 H 0.14 0.73 0.40 -0.55 8.46 9.18 3hj9A1 SER 207 HA 0.17 0.24 0.97 -0.75 4.49 5.12 3hj9A1 SER 207 HB2 0.06 0.03 0.19 -0.04 3.95 4.19 3hj9A1 SER 207 HB3 0.09 -0.04 0.08 -0.04 3.93 4.01 3hj9A1 GLN 208 H 0.07 0.58 0.34 -0.55 8.47 8.92 3hj9A1 GLN 208 HA 0.06 0.29 0.84 -0.75 4.36 4.80 3hj9A1 GLN 208 HB2 0.25 0.03 -0.16 -0.04 2.15 2.24 3hj9A1 GLN 208 HB3 0.13 -0.08 0.10 -0.04 2.02 2.13 3hj9A1 GLN 208 HG2 -0.09 0.01 -0.27 -0.04 2.40 2.00 3hj9A1 GLN 208 HG3 -0.15 -0.03 -0.35 -0.04 2.39 1.81 3hj9A1 GLN 208 HE21 -0.27 0.31 0.04 -0.04 6.97 7.00 3hj9A1 GLN 208 HE22 -1.07 -0.09 -0.14 -0.04 7.69 6.35 3hj9A1 THR 209 H 0.01 0.56 0.30 -0.55 8.28 8.61 3hj9A1 THR 209 HA -0.13 0.17 0.85 -0.75 4.39 4.53 3hj9A1 THR 209 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 3hj9A1 THR 209 HG23 -0.39 0.05 -0.06 -0.04 1.22 0.77 3hj9A1 ILE 210 H -0.24 0.64 0.33 -0.55 8.25 8.43 3hj9A1 ILE 210 HA -0.09 0.27 0.93 -0.75 4.18 4.54 3hj9A1 ILE 210 HB -0.07 -0.05 -0.02 -0.04 1.89 1.71 3hj9A1 ILE 210 HG12 -0.02 0.09 -0.09 -0.04 1.49 1.42 3hj9A1 ILE 210 HG13 -0.06 -0.09 -0.72 -0.04 1.21 0.29 3hj9A1 ILE 210 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 3hj9A1 ILE 210 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 3hj9A1 GLY 211 H 0.10 0.64 0.25 -0.55 8.43 8.87 3hj9A1 GLY 211 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 3hj9A1 GLY 211 HA3 -0.01 0.16 0.53 -0.51 4.01 4.18 3hj9A1 ARG 212 H 0.11 0.21 0.15 -0.55 8.46 8.38 3hj9A1 ARG 212 HA 0.10 0.12 0.79 -0.75 4.34 4.59 3hj9A1 ARG 212 HB2 0.07 -0.04 0.15 -0.04 1.90 2.04 3hj9A1 ARG 212 HB3 0.06 0.11 0.03 -0.04 1.80 1.95 3hj9A1 ARG 212 HG2 0.04 0.18 0.15 -0.04 1.67 2.00 3hj9A1 ARG 212 HG3 0.05 -0.03 0.05 -0.04 1.67 1.71 3hj9A1 ARG 212 HD2 0.03 -0.05 0.03 -0.04 3.22 3.20 3hj9A1 ARG 212 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 3hj9A1 ALA 213 H 0.06 0.18 0.21 -0.55 8.40 8.30 3hj9A1 ALA 213 HA -0.13 0.14 0.53 -0.75 4.34 4.12 3hj9A1 ALA 213 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3hj9A1 ALA 214 H -0.13 0.53 0.16 -0.55 8.40 8.41 3hj9A1 ALA 214 HA 0.01 -0.01 0.21 -0.75 4.34 3.80 3hj9A1 ALA 214 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 3hj9A1 SER 215 H 0.01 0.08 0.08 -0.55 8.46 8.08 3hj9A1 SER 215 HA -0.07 0.17 0.36 -0.75 4.49 4.19 3hj9A1 SER 215 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 3hj9A1 SER 215 HB3 -0.08 0.00 0.09 -0.04 3.93 3.91 3hj9A1 HIS 216 H 0.05 0.15 -0.43 -0.55 8.41 7.64 3hj9A1 HIS 216 HA -0.01 0.21 0.34 -0.75 4.63 4.42 3hj9A1 HIS 216 HB2 -0.00 -0.06 -0.09 -0.04 3.26 3.07 3hj9A1 HIS 216 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 3hj9A1 HIS 216 HD2 0.00 -0.07 -0.16 -0.04 6.97 6.69 3hj9A1 HIS 216 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69