============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 15 1.000 40.378 -0.727 36.220 -99.200 -91.000 TYR 19 0.840 46.016 3.657 38.284 -99.200 -91.000 TYR 31 0.840 37.030 1.466 31.778 -99.200 -91.000 PHE 37 1.000 28.952 7.841 34.297 -99.200 -91.000 TRP 53 1.040 41.063 4.886 34.013 -99.200 -91.000 TRP6 53 1.020 40.691 5.427 36.261 -99.200 -91.000 PHE 75 1.000 23.803 -4.880 29.695 -99.200 -91.000 PHE 77 1.000 23.335 -4.952 39.968 -99.200 -91.000 PHE 82 1.000 38.112 4.886 45.569 -99.200 -91.000 TYR 100 0.840 34.365 -0.711 42.884 -99.200 -91.000 TRP 104 1.040 31.907 -5.481 36.003 -99.200 -91.000 TRP6 104 1.020 34.104 -5.666 35.189 -99.200 -91.000 TRP 112 1.040 31.567 -11.504 31.861 -99.200 -91.000 TRP6 112 1.020 29.461 -10.536 32.191 -99.200 -91.000 TYR 115 0.840 27.315 -0.010 28.631 -99.200 -91.000 TRP 119 1.040 36.028 7.263 41.239 -99.200 -91.000 TRP6 119 1.020 36.194 7.076 38.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx8A1 GLY 0 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 3hx8A1 GLY 0 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 3hx8A1 GLN 23 H 0.01 0.10 0.08 -0.55 8.47 8.12 3hx8A1 GLN 23 HA -0.02 0.07 0.64 -0.75 4.36 4.30 3hx8A1 GLN 23 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 3hx8A1 GLN 23 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 3hx8A1 GLN 23 HG2 -0.02 0.16 -0.29 -0.04 2.40 2.21 3hx8A1 GLN 23 HG3 -0.03 -0.04 -0.06 -0.04 2.39 2.23 3hx8A1 GLN 23 HE21 0.09 0.04 -0.02 -0.04 6.97 7.04 3hx8A1 GLN 23 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.64 3hx8A1 SER 24 H -0.04 0.10 0.19 -0.55 8.46 8.16 3hx8A1 SER 24 HA -0.02 0.21 0.55 -0.75 4.49 4.48 3hx8A1 SER 24 HB2 -0.09 -0.07 0.14 -0.04 3.95 3.89 3hx8A1 SER 24 HB3 -0.05 0.19 0.12 -0.04 3.93 4.15 3hx8A1 ALA 25 H -0.08 0.21 0.15 -0.55 8.40 8.14 3hx8A1 ALA 25 HA -0.39 0.15 0.46 -0.75 4.34 3.80 3hx8A1 ALA 25 HB3 -0.44 0.03 0.05 -0.04 1.41 1.01 3hx8A1 LYS 26 H -0.26 0.13 -0.10 -0.55 8.42 7.63 3hx8A1 LYS 26 HA -0.41 0.09 0.41 -0.75 4.32 3.65 3hx8A1 LYS 26 HB2 -0.22 0.04 0.05 -0.04 1.87 1.70 3hx8A1 LYS 26 HB3 -0.18 -0.03 0.09 -0.04 1.79 1.63 3hx8A1 LYS 26 HG2 -0.13 0.06 -0.05 -0.04 1.46 1.31 3hx8A1 LYS 26 HG3 -0.16 0.02 -0.36 -0.04 1.46 0.92 3hx8A1 LYS 26 HD2 -0.21 -0.05 0.00 -0.04 1.69 1.39 3hx8A1 LYS 26 HD3 -0.14 0.03 -0.02 -0.04 1.68 1.51 3hx8A1 LYS 26 HE2 -0.10 0.05 -0.06 -0.04 2.99 2.84 3hx8A1 LYS 26 HE3 -0.13 -0.04 -0.08 -0.04 2.99 2.71 3hx8A1 GLU 27 H -0.18 0.06 -0.31 -0.55 8.60 7.62 3hx8A1 GLU 27 HA -0.14 0.09 0.48 -0.75 4.29 3.97 3hx8A1 GLU 27 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 3hx8A1 GLU 27 HB3 -0.07 0.06 -0.03 -0.04 1.99 1.90 3hx8A1 GLU 27 HG2 -0.07 0.06 0.04 -0.04 2.34 2.33 3hx8A1 GLU 27 HG3 -0.09 -0.08 0.03 -0.04 2.34 2.17 3hx8A1 ALA 28 H -0.23 0.44 -0.19 -0.55 8.40 7.87 3hx8A1 ALA 28 HA -0.07 0.07 0.48 -0.75 4.34 4.07 3hx8A1 ALA 28 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 3hx8A1 ILE 29 H -0.57 0.54 -0.18 -0.55 8.25 7.49 3hx8A1 ILE 29 HA -0.87 0.04 0.38 -0.75 4.18 2.97 3hx8A1 ILE 29 HB -0.74 0.05 0.10 -0.04 1.89 1.26 3hx8A1 ILE 29 HG12 -1.92 -0.03 -0.12 -0.04 1.49 -0.62 3hx8A1 ILE 29 HG13 -1.31 0.03 -0.06 -0.04 1.21 -0.17 3hx8A1 ILE 29 HG23 -1.12 -0.01 -0.17 -0.04 0.93 -0.41 3hx8A1 ILE 29 HD13 -1.10 -0.03 -0.22 -0.04 0.88 -0.51 3hx8A1 GLU 30 H -0.28 0.53 -0.16 -0.55 8.60 8.14 3hx8A1 GLU 30 HA -0.14 0.00 0.48 -0.75 4.29 3.87 3hx8A1 GLU 30 HB2 -0.13 0.00 0.11 -0.04 2.09 2.03 3hx8A1 GLU 30 HB3 -0.12 0.11 0.16 -0.04 1.99 2.09 3hx8A1 GLU 30 HG2 -0.06 -0.00 -0.01 -0.04 2.34 2.22 3hx8A1 GLU 30 HG3 -0.06 0.01 -0.23 -0.04 2.34 2.03 3hx8A1 ALA 31 H -0.12 0.51 -0.20 -0.55 8.40 8.05 3hx8A1 ALA 31 HA -0.03 0.01 0.45 -0.75 4.34 4.02 3hx8A1 ALA 31 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3hx8A1 ALA 32 H -0.09 0.56 -0.11 -0.55 8.40 8.21 3hx8A1 ALA 32 HA 0.10 0.03 0.51 -0.75 4.34 4.22 3hx8A1 ALA 32 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 3hx8A1 ASN 33 H -0.04 0.65 -0.12 -0.55 8.53 8.48 3hx8A1 ASN 33 HA 0.13 0.00 0.53 -0.75 4.76 4.67 3hx8A1 ASN 33 HB2 -0.03 0.15 0.17 -0.04 2.88 3.13 3hx8A1 ASN 33 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.68 3hx8A1 ASN 33 HD21 0.19 -0.07 -0.12 -0.04 7.03 6.99 3hx8A1 ASN 33 HD22 -0.04 -0.01 -0.13 -0.04 7.74 7.51 3hx8A1 ALA 34 H 0.01 0.54 -0.13 -0.55 8.40 8.27 3hx8A1 ALA 34 HA 0.03 -0.00 0.58 -0.75 4.34 4.20 3hx8A1 ALA 34 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3hx8A1 ASP 35 H 0.06 0.55 -0.11 -0.55 8.40 8.35 3hx8A1 ASP 35 HA 0.04 -0.01 0.43 -0.75 4.63 4.34 3hx8A1 ASP 35 HB2 0.11 0.23 0.20 -0.04 2.71 3.20 3hx8A1 ASP 35 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 3hx8A1 PHE 36 H 0.21 0.52 -0.18 -0.55 8.34 8.34 3hx8A1 PHE 36 HA -0.04 0.03 0.36 -0.75 4.62 4.22 3hx8A1 PHE 36 HB2 -0.00 0.09 0.12 -0.04 3.15 3.32 3hx8A1 PHE 36 HB3 -0.05 0.10 0.15 -0.04 3.06 3.22 3hx8A1 PHE 36 HD2 -0.20 0.02 -0.24 -0.04 7.28 6.81 3hx8A1 PHE 36 HE2 -0.47 -0.00 -0.14 -0.04 7.38 6.73 3hx8A1 PHE 36 HZ -0.62 0.01 -0.13 -0.04 7.32 6.54 3hx8A1 VAL 37 H 0.17 0.63 -0.04 -0.55 8.24 8.45 3hx8A1 VAL 37 HA 0.12 -0.01 0.45 -0.75 4.13 3.94 3hx8A1 VAL 37 HB 0.05 0.08 0.15 -0.04 2.12 2.37 3hx8A1 VAL 37 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 3hx8A1 VAL 37 HG23 0.04 0.01 0.00 -0.04 0.95 0.97 3hx8A1 LYS 38 H 0.04 0.57 -0.19 -0.55 8.42 8.28 3hx8A1 LYS 38 HA 0.01 0.01 0.37 -0.75 4.32 3.95 3hx8A1 LYS 38 HB2 0.01 0.04 0.10 -0.04 1.87 1.99 3hx8A1 LYS 38 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 3hx8A1 LYS 38 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.18 3hx8A1 LYS 38 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 3hx8A1 LYS 38 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 3hx8A1 LYS 38 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 3hx8A1 LYS 38 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 3hx8A1 LYS 38 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3hx8A1 ALA 39 H -0.04 0.65 -0.15 -0.55 8.40 8.31 3hx8A1 ALA 39 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 3hx8A1 ALA 39 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.20 3hx8A1 TYR 40 H -0.08 0.59 -0.15 -0.55 8.29 8.10 3hx8A1 TYR 40 HA -0.22 0.01 0.37 -0.75 4.56 3.96 3hx8A1 TYR 40 HB2 -0.45 0.02 0.06 -0.04 3.06 2.66 3hx8A1 TYR 40 HB3 -0.16 0.02 0.11 -0.04 2.98 2.91 3hx8A1 TYR 40 HD2 -0.32 -0.08 -0.16 -0.04 7.15 6.54 3hx8A1 TYR 40 HE2 0.08 0.04 -0.06 -0.04 6.85 6.87 3hx8A1 ASN 41 H 0.03 0.62 -0.12 -0.55 8.53 8.50 3hx8A1 ASN 41 HA -0.01 0.03 0.42 -0.75 4.76 4.45 3hx8A1 ASN 41 HB2 0.03 0.15 0.14 -0.04 2.88 3.16 3hx8A1 ASN 41 HB3 0.03 -0.05 0.14 -0.04 2.79 2.87 3hx8A1 ASN 41 HD21 0.06 0.35 0.12 -0.04 7.03 7.52 3hx8A1 ASN 41 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 3hx8A1 SER 42 H -0.08 0.36 -0.43 -0.55 8.46 7.76 3hx8A1 SER 42 HA -0.05 0.08 0.74 -0.75 4.49 4.50 3hx8A1 SER 42 HB2 -0.08 0.05 0.11 -0.04 3.95 3.99 3hx8A1 SER 42 HB3 -0.05 -0.10 0.11 -0.04 3.93 3.85 3hx8A1 LYS 43 H -0.23 0.48 -0.36 -0.55 8.42 7.76 3hx8A1 LYS 43 HA -0.31 0.11 0.27 -0.75 4.32 3.64 3hx8A1 LYS 43 HB2 -0.09 0.05 -0.36 -0.04 1.87 1.44 3hx8A1 LYS 43 HB3 -0.10 -0.07 0.24 -0.04 1.79 1.83 3hx8A1 LYS 43 HG2 -0.18 0.09 0.02 -0.04 1.46 1.35 3hx8A1 LYS 43 HG3 -0.11 -0.02 -0.09 -0.04 1.46 1.20 3hx8A1 LYS 43 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.51 3hx8A1 LYS 43 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 3hx8A1 LYS 43 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 3hx8A1 LYS 43 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 3hx8A1 ASP 44 H -0.18 0.59 -0.17 -0.55 8.40 8.09 3hx8A1 ASP 44 HA -0.07 0.13 0.79 -0.75 4.63 4.73 3hx8A1 ASP 44 HB2 -0.07 0.17 -0.10 -0.04 2.71 2.67 3hx8A1 ASP 44 HB3 -0.09 0.05 0.16 -0.04 2.70 2.78 3hx8A1 ALA 45 H -0.05 0.34 0.05 -0.55 8.40 8.19 3hx8A1 ALA 45 HA -0.02 0.10 0.21 -0.75 4.34 3.88 3hx8A1 ALA 45 HB3 0.05 0.08 0.02 -0.04 1.41 1.51 3hx8A1 ALA 46 H -0.01 0.16 -0.06 -0.55 8.40 7.94 3hx8A1 ALA 46 HA 0.02 0.07 0.53 -0.75 4.34 4.20 3hx8A1 ALA 46 HB3 -0.00 0.03 0.02 -0.04 1.41 1.41 3hx8A1 GLY 47 H -0.03 0.12 -0.36 -0.55 8.43 7.61 3hx8A1 GLY 47 HA2 -0.01 0.04 0.41 -0.51 4.01 3.94 3hx8A1 GLY 47 HA3 -0.05 0.09 0.23 -0.51 4.01 3.78 3hx8A1 VAL 48 H -0.11 0.45 -0.19 -0.55 8.24 7.84 3hx8A1 VAL 48 HA -0.38 0.06 0.41 -0.75 4.13 3.47 3hx8A1 VAL 48 HB -0.19 0.08 0.08 -0.04 2.12 2.04 3hx8A1 VAL 48 HG13 -1.19 -0.02 -0.19 -0.04 0.97 -0.47 3hx8A1 VAL 48 HG23 -0.38 0.08 -0.16 -0.04 0.95 0.45 3hx8A1 ALA 49 H 0.04 0.68 -0.08 -0.55 8.40 8.50 3hx8A1 ALA 49 HA 0.22 0.01 0.21 -0.75 4.34 4.03 3hx8A1 ALA 49 HB3 0.06 0.01 0.03 -0.04 1.41 1.48 3hx8A1 SER 50 H 0.07 0.41 -0.47 -0.55 8.46 7.93 3hx8A1 SER 50 HA 0.10 0.00 0.41 -0.75 4.49 4.24 3hx8A1 SER 50 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 3hx8A1 SER 50 HB3 0.04 0.00 0.11 -0.04 3.93 4.04 3hx8A1 LYS 51 H 0.15 0.52 -0.46 -0.55 8.42 8.08 3hx8A1 LYS 51 HA 0.14 0.10 0.66 -0.75 4.32 4.47 3hx8A1 LYS 51 HB2 0.13 0.14 0.05 -0.04 1.87 2.14 3hx8A1 LYS 51 HB3 0.18 -0.13 0.14 -0.04 1.79 1.94 3hx8A1 LYS 51 HG2 0.04 0.24 0.04 -0.04 1.46 1.75 3hx8A1 LYS 51 HG3 0.15 -0.07 -0.02 -0.04 1.46 1.48 3hx8A1 LYS 51 HD2 0.10 0.01 -0.14 -0.04 1.69 1.62 3hx8A1 LYS 51 HD3 0.09 -0.04 -0.07 -0.04 1.68 1.62 3hx8A1 LYS 51 HE2 0.21 0.08 0.13 -0.04 2.99 3.37 3hx8A1 LYS 51 HE3 0.22 -0.01 0.13 -0.04 2.99 3.29 3hx8A1 TYR 52 H 0.36 0.52 -0.40 -0.55 8.29 8.22 3hx8A1 TYR 52 HA 0.08 0.13 0.77 -0.75 4.56 4.79 3hx8A1 TYR 52 HB2 0.10 0.16 0.08 -0.04 3.06 3.36 3hx8A1 TYR 52 HB3 0.09 -0.05 0.01 -0.04 2.98 2.99 3hx8A1 TYR 52 HD2 0.12 0.06 -0.16 -0.04 7.15 7.13 3hx8A1 TYR 52 HE2 0.23 0.01 -0.23 -0.04 6.85 6.82 3hx8A1 ASP 54 HA 0.07 -0.05 0.21 -0.75 4.63 4.11 3hx8A1 ASP 54 HB2 0.06 -0.01 0.15 -0.04 2.71 2.87 3hx8A1 ASP 54 HB3 0.05 0.01 -0.02 -0.04 2.70 2.69 3hx8A1 ASP 55 H 0.14 0.22 0.17 -0.55 8.40 8.38 3hx8A1 ASP 55 HA 0.06 0.14 0.88 -0.75 4.63 4.95 3hx8A1 ASP 55 HB2 0.11 0.02 0.22 -0.04 2.71 3.02 3hx8A1 ASP 55 HB3 0.09 -0.02 0.07 -0.04 2.70 2.81 3hx8A1 ALA 56 H 0.13 0.06 -0.26 -0.55 8.40 7.78 3hx8A1 ALA 56 HA -0.06 0.24 0.70 -0.75 4.34 4.46 3hx8A1 ALA 56 HB3 0.25 0.00 0.01 -0.04 1.41 1.63 3hx8A1 ALA 57 H -0.02 0.62 0.33 -0.55 8.40 8.79 3hx8A1 ALA 57 HA -0.14 0.24 0.77 -0.75 4.34 4.46 3hx8A1 ALA 57 HB3 -0.21 -0.00 0.07 -0.04 1.41 1.23 3hx8A1 ALA 58 H -0.23 0.66 0.34 -0.55 8.40 8.63 3hx8A1 ALA 58 HA 0.29 0.18 0.98 -0.75 4.34 5.04 3hx8A1 ALA 58 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 3hx8A1 PHE 59 H 0.19 0.54 0.25 -0.55 8.34 8.76 3hx8A1 PHE 59 HA -0.21 0.17 0.89 -0.75 4.62 4.72 3hx8A1 PHE 59 HB2 -0.19 -0.08 0.29 -0.04 3.15 3.13 3hx8A1 PHE 59 HB3 -0.20 0.01 0.10 -0.04 3.06 2.93 3hx8A1 PHE 59 HD2 -0.05 0.09 -0.14 -0.04 7.28 7.15 3hx8A1 PHE 59 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 3hx8A1 PHE 59 HZ -0.06 0.00 -0.06 -0.04 7.32 7.16 3hx8A1 PRO 60 HA -1.39 0.06 0.53 -0.51 4.44 3.13 3hx8A1 PRO 60 HB2 -0.14 0.14 -0.14 -0.04 2.28 2.10 3hx8A1 PRO 60 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 3hx8A1 PRO 60 HG2 -0.18 0.22 -0.03 -0.04 2.03 1.99 3hx8A1 PRO 60 HG3 -0.19 -0.02 -0.04 -0.04 2.03 1.74 3hx8A1 PRO 60 HD2 -0.26 0.17 0.11 -0.04 3.68 3.66 3hx8A1 PRO 60 HD3 -0.24 -0.03 -0.38 -0.04 3.65 2.95 3hx8A1 PRO 61 HA -0.18 -0.01 0.47 -0.51 4.44 4.21 3hx8A1 PRO 61 HB2 -0.03 0.02 0.02 -0.04 2.28 2.24 3hx8A1 PRO 61 HB3 -0.10 -0.03 0.17 -0.04 2.02 2.02 3hx8A1 PRO 61 HG2 0.02 -0.02 0.05 -0.04 2.03 2.05 3hx8A1 PRO 61 HG3 -0.28 0.13 0.18 -0.04 2.03 2.02 3hx8A1 PRO 61 HD2 -0.41 0.06 0.18 -0.04 3.68 3.46 3hx8A1 PRO 61 HD3 -1.57 0.24 0.31 -0.04 3.65 2.58 3hx8A1 ASP 62 H -0.08 0.07 0.12 -0.55 8.40 7.97 3hx8A1 ASP 62 HA -0.04 -0.01 0.22 -0.75 4.63 4.05 3hx8A1 ASP 62 HB2 -0.01 0.23 -0.09 -0.04 2.71 2.80 3hx8A1 ASP 62 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 3hx8A1 ALA 64 HA -0.09 -0.15 0.24 -0.75 4.34 3.58 3hx8A1 ALA 64 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.33 3hx8A1 ARG 65 H -0.13 -0.01 0.11 -0.55 8.46 7.87 3hx8A1 ARG 65 HA -0.37 0.14 0.68 -0.75 4.34 4.03 3hx8A1 ARG 65 HB2 -0.23 -0.03 0.13 -0.04 1.90 1.73 3hx8A1 ARG 65 HB3 -0.18 -0.05 0.07 -0.04 1.80 1.59 3hx8A1 ARG 65 HG2 -0.36 -0.03 -0.34 -0.04 1.67 0.90 3hx8A1 ARG 65 HG3 -0.95 0.07 -0.01 -0.04 1.67 0.74 3hx8A1 ARG 65 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.97 3hx8A1 ARG 65 HD3 -0.14 -0.03 -0.05 -0.04 3.22 2.97 3hx8A1 VAL 66 H -0.39 0.66 0.37 -0.55 8.24 8.34 3hx8A1 VAL 66 HA -0.18 0.15 0.86 -0.75 4.13 4.20 3hx8A1 VAL 66 HB -0.23 -0.11 0.12 -0.04 2.12 1.86 3hx8A1 VAL 66 HG13 -0.18 -0.01 -0.37 -0.04 0.97 0.36 3hx8A1 VAL 66 HG23 -0.20 0.06 -0.11 -0.04 0.95 0.66 3hx8A1 ASP 67 H -0.13 0.21 0.14 -0.55 8.40 8.07 3hx8A1 ASP 67 HA -0.14 0.22 1.04 -0.75 4.63 5.00 3hx8A1 ASP 67 HB2 -0.09 -0.02 0.12 -0.04 2.71 2.67 3hx8A1 ASP 67 HB3 -0.07 0.02 0.01 -0.04 2.70 2.62 3hx8A1 GLY 68 H -0.06 0.82 0.19 -0.55 8.43 8.83 3hx8A1 GLY 68 HA2 -0.00 0.23 0.49 -0.51 4.01 4.22 3hx8A1 GLY 68 HA3 -0.03 0.04 0.49 -0.51 4.01 4.01 3hx8A1 ARG 69 H 0.02 0.50 0.20 -0.55 8.46 8.63 3hx8A1 ARG 69 HA -0.03 0.06 0.19 -0.75 4.34 3.80 3hx8A1 ARG 69 HB2 0.07 0.11 -0.05 -0.04 1.90 1.99 3hx8A1 ARG 69 HB3 0.03 -0.05 0.11 -0.04 1.80 1.85 3hx8A1 ARG 69 HG2 0.04 -0.11 -0.31 -0.04 1.67 1.24 3hx8A1 ARG 69 HG3 0.09 0.20 -0.04 -0.04 1.67 1.88 3hx8A1 ARG 69 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 3hx8A1 ARG 69 HD3 0.07 -0.09 -0.19 -0.04 3.22 2.98 3hx8A1 GLN 70 H -0.01 0.14 -0.08 -0.55 8.47 7.97 3hx8A1 GLN 70 HA -0.01 0.07 0.43 -0.75 4.36 4.10 3hx8A1 GLN 70 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 3hx8A1 GLN 70 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3hx8A1 GLN 70 HG2 -0.02 0.02 -0.17 -0.04 2.40 2.19 3hx8A1 GLN 70 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.35 3hx8A1 GLN 70 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3hx8A1 GLN 70 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 3hx8A1 ASN 71 H -0.05 0.21 -0.22 -0.55 8.53 7.92 3hx8A1 ASN 71 HA -0.07 0.03 0.59 -0.75 4.76 4.56 3hx8A1 ASN 71 HB2 -0.09 0.32 -0.01 -0.04 2.88 3.06 3hx8A1 ASN 71 HB3 -0.10 -0.02 -0.00 -0.04 2.79 2.62 3hx8A1 ASN 71 HD21 -0.05 -0.05 0.05 -0.04 7.03 6.94 3hx8A1 ASN 71 HD22 -0.07 0.10 0.14 -0.04 7.74 7.87 3hx8A1 ILE 72 H -0.12 0.55 -0.30 -0.55 8.25 7.83 3hx8A1 ILE 72 HA -0.27 0.04 0.46 -0.75 4.18 3.67 3hx8A1 ILE 72 HB -0.24 0.10 0.03 -0.04 1.89 1.74 3hx8A1 ILE 72 HG12 -0.28 -0.04 -0.17 -0.04 1.49 0.96 3hx8A1 ILE 72 HG13 -0.19 0.10 -0.33 -0.04 1.21 0.74 3hx8A1 ILE 72 HG23 -0.74 -0.02 -0.17 -0.04 0.93 -0.04 3hx8A1 ILE 72 HD13 -0.24 -0.03 -0.47 -0.04 0.88 0.10 3hx8A1 GLN 73 H -0.04 0.58 -0.16 -0.55 8.47 8.30 3hx8A1 GLN 73 HA 0.11 0.05 0.38 -0.75 4.36 4.14 3hx8A1 GLN 73 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 3hx8A1 GLN 73 HB3 -0.00 0.21 0.12 -0.04 2.02 2.30 3hx8A1 GLN 73 HG2 0.02 0.00 -0.31 -0.04 2.40 2.07 3hx8A1 GLN 73 HG3 0.04 -0.06 -0.47 -0.04 2.39 1.85 3hx8A1 GLN 73 HE21 0.00 0.02 -0.02 -0.04 6.97 6.94 3hx8A1 GLN 73 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 3hx8A1 LYS 74 H -0.05 0.37 -0.26 -0.55 8.42 7.93 3hx8A1 LYS 74 HA -0.02 0.00 0.44 -0.75 4.32 3.99 3hx8A1 LYS 74 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 3hx8A1 LYS 74 HB3 -0.07 0.15 0.15 -0.04 1.79 1.98 3hx8A1 LYS 74 HG2 -0.06 0.05 -0.21 -0.04 1.46 1.20 3hx8A1 LYS 74 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 3hx8A1 LYS 74 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 3hx8A1 LYS 74 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 3hx8A1 LYS 74 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.89 3hx8A1 LYS 74 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3hx8A1 LEU 75 H -0.16 0.53 -0.21 -0.55 8.37 7.98 3hx8A1 LEU 75 HA -0.18 0.07 0.45 -0.75 4.35 3.93 3hx8A1 LEU 75 HB2 -0.30 0.03 0.07 -0.04 1.64 1.40 3hx8A1 LEU 75 HB3 -0.52 0.11 0.16 -0.04 1.64 1.36 3hx8A1 LEU 75 HG -1.10 -0.01 -0.36 -0.04 1.64 0.13 3hx8A1 LEU 75 HD13 -0.24 0.01 -0.04 -0.04 0.93 0.61 3hx8A1 LEU 75 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.24 3hx8A1 TRP 76 H -0.09 0.49 -0.15 -0.55 7.97 7.67 3hx8A1 TRP 76 HA 0.08 0.05 0.43 -0.75 4.62 4.43 3hx8A1 TRP 76 HB2 -0.02 0.04 0.10 -0.04 3.23 3.30 3hx8A1 TRP 76 HB3 0.07 -0.03 -0.03 -0.04 3.23 3.20 3hx8A1 TRP 76 HD1 -0.10 -0.01 -0.19 -0.04 7.22 6.88 3hx8A1 TRP 76 HE1 0.12 -0.05 -0.15 -0.04 10.20 10.08 3hx8A1 TRP 76 HE3 0.14 0.05 -0.01 -0.04 7.59 7.73 3hx8A1 TRP 76 HZ2 -0.03 -0.05 -0.14 -0.04 7.44 7.18 3hx8A1 TRP 76 HZ3 -0.28 0.02 -0.09 -0.04 7.13 6.74 3hx8A1 TRP 76 HH2 -1.08 -0.03 -0.14 -0.04 7.19 5.90 3hx8A1 GLN 77 H 0.11 0.55 -0.10 -0.55 8.47 8.48 3hx8A1 GLN 77 HA 0.05 0.00 0.47 -0.75 4.36 4.13 3hx8A1 GLN 77 HB2 0.03 -0.10 0.11 -0.04 2.15 2.15 3hx8A1 GLN 77 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3hx8A1 GLN 77 HG2 0.00 -0.09 0.00 -0.04 2.40 2.28 3hx8A1 GLN 77 HG3 0.01 0.11 -0.09 -0.04 2.39 2.38 3hx8A1 GLN 77 HE21 -0.02 0.01 0.08 -0.04 6.97 7.00 3hx8A1 GLN 77 HE22 -0.00 0.11 0.10 -0.04 7.69 7.86 3hx8A1 GLY 78 H 0.02 0.38 -0.33 -0.55 8.43 7.95 3hx8A1 GLY 78 HA2 0.02 -0.02 0.39 -0.51 4.01 3.89 3hx8A1 GLY 78 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 3hx8A1 ALA 79 H 0.11 0.34 -0.16 -0.55 8.40 8.15 3hx8A1 ALA 79 HA 0.13 -0.02 0.31 -0.75 4.34 4.01 3hx8A1 ALA 79 HB3 0.38 -0.00 0.10 -0.04 1.41 1.85 3hx8A1 ASP 81 HA 0.02 -0.14 0.16 -0.75 4.63 3.91 3hx8A1 ASP 81 HB2 0.02 0.09 0.14 -0.04 2.71 2.93 3hx8A1 ASP 81 HB3 0.02 -0.12 0.11 -0.04 2.70 2.66 3hx8A1 GLY 83 HA2 0.05 -0.06 0.15 -0.51 4.01 3.64 3hx8A1 GLY 83 HA3 0.05 -0.13 0.36 -0.51 4.01 3.78 3hx8A1 ILE 84 H 0.13 0.64 0.31 -0.55 8.25 8.77 3hx8A1 ILE 84 HA 0.11 0.11 0.75 -0.75 4.18 4.39 3hx8A1 ILE 84 HB 0.24 0.08 0.22 -0.04 1.89 2.39 3hx8A1 ILE 84 HG12 0.11 -0.12 0.08 -0.04 1.49 1.52 3hx8A1 ILE 84 HG13 0.11 0.09 0.14 -0.04 1.21 1.50 3hx8A1 ILE 84 HG23 0.09 -0.05 -0.15 -0.04 0.93 0.77 3hx8A1 ILE 84 HD13 0.14 -0.02 0.03 -0.04 0.88 0.98 3hx8A1 SER 85 H 0.11 0.60 0.43 -0.55 8.46 9.06 3hx8A1 SER 85 HA 0.21 0.18 0.81 -0.75 4.49 4.94 3hx8A1 SER 85 HB2 0.07 -0.05 -0.01 -0.04 3.95 3.92 3hx8A1 SER 85 HB3 0.07 -0.12 0.04 -0.04 3.93 3.88 3hx8A1 GLU 86 H 0.11 0.19 0.16 -0.55 8.60 8.52 3hx8A1 GLU 86 HA 0.06 0.00 0.34 -0.75 4.29 3.94 3hx8A1 GLU 86 HB2 0.06 0.04 -0.01 -0.04 2.09 2.13 3hx8A1 GLU 86 HB3 0.04 0.00 0.11 -0.04 1.99 2.10 3hx8A1 GLU 86 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 3hx8A1 GLU 86 HG3 0.05 0.00 -0.22 -0.04 2.34 2.13 3hx8A1 LEU 87 H 0.10 0.09 -0.04 -0.55 8.37 7.97 3hx8A1 LEU 87 HA -0.03 0.23 0.51 -0.75 4.35 4.30 3hx8A1 LEU 87 HB2 -0.34 0.06 -0.03 -0.04 1.64 1.28 3hx8A1 LEU 87 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 3hx8A1 LEU 87 HG -0.10 -0.09 -0.39 -0.04 1.64 1.02 3hx8A1 LEU 87 HD13 -0.26 0.03 -0.10 -0.04 0.93 0.57 3hx8A1 LEU 87 HD23 -0.32 -0.00 -0.13 -0.04 0.89 0.40 3hx8A1 LYS 88 H 0.04 0.72 0.45 -0.55 8.42 9.08 3hx8A1 LYS 88 HA 0.03 0.00 0.82 -0.75 4.32 4.42 3hx8A1 LYS 88 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 3hx8A1 LYS 88 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 3hx8A1 LYS 88 HG2 0.04 0.02 -0.27 -0.04 1.46 1.20 3hx8A1 LYS 88 HG3 0.03 0.01 0.04 -0.04 1.46 1.49 3hx8A1 LYS 88 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 3hx8A1 LYS 88 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3hx8A1 LYS 88 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 3hx8A1 LYS 88 HE3 0.02 -0.00 -0.18 -0.04 2.99 2.79 3hx8A1 LEU 89 H 0.03 0.22 0.13 -0.55 8.37 8.21 3hx8A1 LEU 89 HA 0.14 0.31 1.10 -0.75 4.35 5.16 3hx8A1 LEU 89 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 3hx8A1 LEU 89 HB3 0.07 0.00 -0.06 -0.04 1.64 1.61 3hx8A1 LEU 89 HG -0.09 -0.06 -0.24 -0.04 1.64 1.20 3hx8A1 LEU 89 HD13 -0.34 0.01 -0.10 -0.04 0.93 0.46 3hx8A1 LEU 89 HD23 -0.23 0.03 -0.15 -0.04 0.89 0.51 3hx8A1 THR 90 H 0.18 0.76 0.30 -0.55 8.28 8.97 3hx8A1 THR 90 HA 0.05 0.14 0.81 -0.75 4.39 4.63 3hx8A1 THR 90 HB 0.02 -0.08 0.13 -0.04 4.32 4.36 3hx8A1 THR 90 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3hx8A1 THR 91 H 0.04 0.18 0.06 -0.55 8.28 8.01 3hx8A1 THR 91 HA 0.07 0.07 0.65 -0.75 4.39 4.42 3hx8A1 THR 91 HB -0.01 0.01 0.11 -0.04 4.32 4.39 3hx8A1 THR 91 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.98 3hx8A1 LEU 92 H -0.06 0.56 0.60 -0.55 8.37 8.93 3hx8A1 LEU 92 HA -0.03 0.20 1.01 -0.75 4.35 4.78 3hx8A1 LEU 92 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.54 3hx8A1 LEU 92 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 3hx8A1 LEU 92 HG -0.07 -0.00 -0.09 -0.04 1.64 1.44 3hx8A1 LEU 92 HD13 -0.07 -0.00 -0.08 -0.04 0.93 0.74 3hx8A1 LEU 92 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.78 3hx8A1 ASP 93 H -0.03 0.42 0.34 -0.55 8.40 8.57 3hx8A1 ASP 93 HA -0.06 0.10 0.60 -0.75 4.63 4.52 3hx8A1 ASP 93 HB2 -0.02 0.15 -0.17 -0.04 2.71 2.63 3hx8A1 ASP 93 HB3 -0.01 -0.10 0.04 -0.04 2.70 2.59 3hx8A1 VAL 94 H -0.12 0.31 0.20 -0.55 8.24 8.08 3hx8A1 VAL 94 HA -0.17 0.33 0.92 -0.75 4.13 4.46 3hx8A1 VAL 94 HB -0.18 -0.03 0.10 -0.04 2.12 1.96 3hx8A1 VAL 94 HG13 -0.30 -0.03 -0.21 -0.04 0.97 0.39 3hx8A1 VAL 94 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.63 3hx8A1 GLN 95 H -0.53 0.69 0.34 -0.55 8.47 8.43 3hx8A1 GLN 95 HA -0.25 0.00 0.89 -0.75 4.36 4.25 3hx8A1 GLN 95 HB2 -1.51 0.00 0.11 -0.04 2.15 0.72 3hx8A1 GLN 95 HB3 -0.32 0.00 0.03 -0.04 2.02 1.69 3hx8A1 GLN 95 HG2 -0.16 0.06 0.07 -0.04 2.40 2.33 3hx8A1 GLN 95 HG3 -0.28 -0.08 -0.32 -0.04 2.39 1.67 3hx8A1 GLN 95 HE21 0.13 0.02 -0.04 -0.04 6.97 7.04 3hx8A1 GLN 95 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 3hx8A1 GLU 96 H -0.12 0.19 0.18 -0.55 8.60 8.31 3hx8A1 GLU 96 HA -0.02 0.20 1.04 -0.75 4.29 4.75 3hx8A1 GLU 96 HB2 0.04 0.15 0.13 -0.04 2.09 2.37 3hx8A1 GLU 96 HB3 -0.16 -0.09 0.00 -0.04 1.99 1.70 3hx8A1 GLU 96 HG2 -0.06 -0.03 0.12 -0.04 2.34 2.33 3hx8A1 GLU 96 HG3 0.01 0.03 -0.03 -0.04 2.34 2.32 3hx8A1 SER 97 H 0.23 0.85 0.15 -0.55 8.46 9.14 3hx8A1 SER 97 HA 0.13 0.08 0.57 -0.75 4.49 4.52 3hx8A1 SER 97 HB2 0.20 0.05 -0.19 -0.04 3.95 3.97 3hx8A1 SER 97 HB3 0.25 -0.03 0.03 -0.04 3.93 4.14 3hx8A1 GLY 98 H 0.14 0.12 0.05 -0.55 8.43 8.20 3hx8A1 GLY 98 HA2 0.13 0.05 0.38 -0.51 4.01 4.06 3hx8A1 GLY 98 HA3 0.15 0.05 0.49 -0.51 4.01 4.19 3hx8A1 ASP 99 H 0.14 0.16 0.26 -0.55 8.40 8.42 3hx8A1 ASP 99 HA -0.13 0.12 0.62 -0.75 4.63 4.48 3hx8A1 ASP 99 HB2 -0.06 0.02 0.15 -0.04 2.71 2.77 3hx8A1 ASP 99 HB3 -0.32 0.03 0.26 -0.04 2.70 2.63 3hx8A1 PHE 100 H 0.42 0.45 -0.21 -0.55 8.34 8.45 3hx8A1 PHE 100 HA 0.35 0.24 0.85 -0.75 4.62 5.31 3hx8A1 PHE 100 HB2 0.18 0.07 0.11 -0.04 3.15 3.47 3hx8A1 PHE 100 HB3 0.25 0.02 0.10 -0.04 3.06 3.38 3hx8A1 PHE 100 HD2 0.10 -0.01 -0.00 -0.04 7.28 7.33 3hx8A1 PHE 100 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.16 3hx8A1 PHE 100 HZ -0.16 0.01 -0.02 -0.04 7.32 7.11 3hx8A1 ALA 101 H 0.62 0.67 0.35 -0.55 8.40 9.50 3hx8A1 ALA 101 HA 0.23 0.13 0.54 -0.75 4.34 4.48 3hx8A1 ALA 101 HB3 -0.11 -0.01 -0.05 -0.04 1.41 1.19 3hx8A1 PHE 102 H -0.17 0.54 0.38 -0.55 8.34 8.53 3hx8A1 PHE 102 HA 0.32 0.30 0.95 -0.75 4.62 5.44 3hx8A1 PHE 102 HB2 0.14 0.06 0.10 -0.04 3.15 3.41 3hx8A1 PHE 102 HB3 0.17 0.02 0.08 -0.04 3.06 3.29 3hx8A1 PHE 102 HD2 0.10 0.00 -0.18 -0.04 7.28 7.16 3hx8A1 PHE 102 HE2 0.04 0.02 -0.10 -0.04 7.38 7.31 3hx8A1 PHE 102 HZ 0.03 0.02 -0.05 -0.04 7.32 7.28 3hx8A1 GLU 103 H 0.41 0.69 0.42 -0.55 8.60 9.58 3hx8A1 GLU 103 HA 0.09 0.30 1.13 -0.75 4.29 5.06 3hx8A1 GLU 103 HB2 0.29 -0.07 -0.02 -0.04 2.09 2.25 3hx8A1 GLU 103 HB3 0.59 -0.04 0.15 -0.04 1.99 2.65 3hx8A1 GLU 103 HG2 0.29 0.03 -0.25 -0.04 2.34 2.37 3hx8A1 GLU 103 HG3 0.12 0.04 0.07 -0.04 2.34 2.52 3hx8A1 SER 104 H 0.05 0.39 0.38 -0.55 8.46 8.73 3hx8A1 SER 104 HA -0.02 0.33 0.91 -0.75 4.49 4.96 3hx8A1 SER 104 HB2 -0.06 0.08 0.24 -0.04 3.95 4.17 3hx8A1 SER 104 HB3 0.07 -0.01 0.20 -0.04 3.93 4.14 3hx8A1 GLY 105 H -0.67 0.58 0.41 -0.55 8.43 8.20 3hx8A1 GLY 105 HA2 -0.24 0.01 0.77 -0.51 4.01 4.04 3hx8A1 GLY 105 HA3 -0.63 0.09 0.46 -0.51 4.01 3.42 3hx8A1 SER 106 H -0.06 0.60 0.43 -0.55 8.46 8.88 3hx8A1 SER 106 HA -0.02 0.23 1.22 -0.75 4.49 5.16 3hx8A1 SER 106 HB2 -0.08 0.14 0.24 -0.04 3.95 4.20 3hx8A1 SER 106 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 3hx8A1 PHE 107 H -0.18 0.52 0.31 -0.55 8.34 8.44 3hx8A1 PHE 107 HA 0.06 0.31 1.02 -0.75 4.62 5.25 3hx8A1 PHE 107 HB2 -0.05 0.08 0.05 -0.04 3.15 3.18 3hx8A1 PHE 107 HB3 0.09 -0.06 -0.18 -0.04 3.06 2.87 3hx8A1 PHE 107 HD2 0.11 0.02 -0.45 -0.04 7.28 6.92 3hx8A1 PHE 107 HE2 0.21 0.08 -0.25 -0.04 7.38 7.38 3hx8A1 PHE 107 HZ 0.26 0.01 -0.35 -0.04 7.32 7.19 3hx8A1 SER 108 H 0.16 0.57 0.42 -0.55 8.46 9.06 3hx8A1 SER 108 HA 0.03 0.27 0.76 -0.75 4.49 4.79 3hx8A1 SER 108 HB2 0.02 0.05 0.21 -0.04 3.95 4.18 3hx8A1 SER 108 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 3hx8A1 LEU 109 H 0.11 0.60 0.44 -0.55 8.37 8.97 3hx8A1 LEU 109 HA 0.07 0.33 0.56 -0.75 4.35 4.55 3hx8A1 LEU 109 HB2 0.05 0.16 0.05 -0.04 1.64 1.86 3hx8A1 LEU 109 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 3hx8A1 LEU 109 HG 0.30 -0.07 -0.28 -0.04 1.64 1.54 3hx8A1 LEU 109 HD13 0.13 0.01 -0.39 -0.04 0.93 0.63 3hx8A1 LEU 109 HD23 -0.12 -0.00 -0.22 -0.04 0.89 0.50 3hx8A1 LYS 110 H 0.07 0.76 0.30 -0.55 8.42 8.99 3hx8A1 LYS 110 HA 0.06 0.25 0.89 -0.75 4.32 4.76 3hx8A1 LYS 110 HB2 0.06 -0.02 0.08 -0.04 1.87 1.96 3hx8A1 LYS 110 HB3 0.05 -0.01 -0.06 -0.04 1.79 1.73 3hx8A1 LYS 110 HG2 0.05 -0.03 -0.20 -0.04 1.46 1.24 3hx8A1 LYS 110 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.35 3hx8A1 LYS 110 HD2 0.04 -0.00 -0.19 -0.04 1.69 1.49 3hx8A1 LYS 110 HD3 0.04 0.02 -0.19 -0.04 1.68 1.51 3hx8A1 LYS 110 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.89 3hx8A1 LYS 110 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 3hx8A1 ALA 111 H 0.07 0.67 0.26 -0.55 8.40 8.86 3hx8A1 ALA 111 HA 0.08 0.27 0.85 -0.75 4.34 4.79 3hx8A1 ALA 111 HB3 0.10 0.01 -0.12 -0.04 1.41 1.36 3hx8A1 PRO 112 HA 0.04 0.00 0.01 -0.51 4.44 3.98 3hx8A1 PRO 112 HB2 0.04 0.00 -0.04 -0.04 2.28 2.25 3hx8A1 PRO 112 HB3 0.04 0.11 -0.14 -0.04 2.02 1.99 3hx8A1 PRO 112 HG2 0.05 0.12 -0.01 -0.04 2.03 2.15 3hx8A1 PRO 112 HG3 0.05 0.05 -0.05 -0.04 2.03 2.04 3hx8A1 PRO 112 HD2 0.07 0.00 0.09 -0.04 3.68 3.81 3hx8A1 PRO 112 HD3 0.07 0.23 -0.09 -0.04 3.65 3.82 3hx8A1 GLY 113 H 0.04 0.50 0.08 -0.55 8.43 8.50 3hx8A1 GLY 113 HA2 0.05 0.18 0.43 -0.51 4.01 4.15 3hx8A1 GLY 113 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 3hx8A1 LYS 114 H 0.03 0.15 0.15 -0.55 8.42 8.19 3hx8A1 LYS 114 HA 0.03 0.18 0.41 -0.75 4.32 4.18 3hx8A1 LYS 114 HB2 0.02 -0.04 0.12 -0.04 1.87 1.93 3hx8A1 LYS 114 HB3 0.02 0.05 0.10 -0.04 1.79 1.92 3hx8A1 LYS 114 HG2 0.03 -0.04 0.08 -0.04 1.46 1.49 3hx8A1 LYS 114 HG3 0.02 0.00 0.05 -0.04 1.46 1.50 3hx8A1 LYS 114 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 3hx8A1 LYS 114 HD3 0.03 0.06 0.00 -0.04 1.68 1.73 3hx8A1 LYS 114 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3hx8A1 LYS 114 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 3hx8A1 ASP 115 H 0.02 0.00 -0.25 -0.55 8.40 7.63 3hx8A1 ASP 115 HA 0.02 0.24 0.72 -0.75 4.63 4.85 3hx8A1 ASP 115 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 3hx8A1 ASP 115 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 3hx8A1 SER 116 H 0.03 0.51 -0.54 -0.55 8.46 7.92 3hx8A1 SER 116 HA 0.03 0.12 0.16 -0.75 4.49 4.05 3hx8A1 SER 116 HB2 0.02 0.17 0.05 -0.04 3.95 4.15 3hx8A1 SER 116 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 3hx8A1 LYS 117 H 0.02 -0.07 -0.55 -0.55 8.42 7.28 3hx8A1 LYS 117 HA 0.02 0.18 0.71 -0.75 4.32 4.48 3hx8A1 LYS 117 HB2 0.02 -0.09 -0.03 -0.04 1.87 1.73 3hx8A1 LYS 117 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 3hx8A1 LYS 117 HG2 0.02 0.08 -0.10 -0.04 1.46 1.41 3hx8A1 LYS 117 HG3 0.02 0.03 -0.13 -0.04 1.46 1.34 3hx8A1 LYS 117 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3hx8A1 LYS 117 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 3hx8A1 LYS 117 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 3hx8A1 LYS 117 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3hx8A1 LEU 118 H 0.03 0.14 0.11 -0.55 8.37 8.11 3hx8A1 LEU 118 HA 0.04 0.08 0.05 -0.75 4.35 3.77 3hx8A1 LEU 118 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 3hx8A1 LEU 118 HB3 0.04 0.00 -0.12 -0.04 1.64 1.52 3hx8A1 LEU 118 HG 0.03 -0.01 -0.00 -0.04 1.64 1.62 3hx8A1 LEU 118 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 3hx8A1 LEU 118 HD23 0.05 0.02 -0.29 -0.04 0.89 0.63 3hx8A1 VAL 119 H 0.05 0.61 0.31 -0.55 8.24 8.66 3hx8A1 VAL 119 HA 0.03 0.09 0.74 -0.75 4.13 4.24 3hx8A1 VAL 119 HB 0.03 0.01 0.14 -0.04 2.12 2.26 3hx8A1 VAL 119 HG13 0.03 0.01 -0.15 -0.04 0.97 0.81 3hx8A1 VAL 119 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 3hx8A1 ASP 120 H 0.03 0.08 0.17 -0.55 8.40 8.13 3hx8A1 ASP 120 HA 0.05 0.24 0.81 -0.75 4.63 4.97 3hx8A1 ASP 120 HB2 0.02 -0.05 0.16 -0.04 2.71 2.80 3hx8A1 ASP 120 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 3hx8A1 ALA 121 H 0.07 0.68 0.44 -0.55 8.40 9.05 3hx8A1 ALA 121 HA 0.06 0.11 0.65 -0.75 4.34 4.41 3hx8A1 ALA 121 HB3 0.16 0.01 -0.04 -0.04 1.41 1.49 3hx8A1 ALA 122 H -0.02 0.28 0.22 -0.55 8.40 8.34 3hx8A1 ALA 122 HA -0.37 0.26 0.95 -0.75 4.34 4.42 3hx8A1 ALA 122 HB3 -0.14 0.01 0.06 -0.04 1.41 1.31 3hx8A1 GLY 123 H -1.05 0.56 0.42 -0.55 8.43 7.82 3hx8A1 GLY 123 HA2 -0.21 -0.05 0.60 -0.51 4.01 3.83 3hx8A1 GLY 123 HA3 -0.40 0.20 0.55 -0.51 4.01 3.84 3hx8A1 LYS 124 H 0.22 0.59 0.40 -0.55 8.42 9.08 3hx8A1 LYS 124 HA 0.04 0.25 1.13 -0.75 4.32 4.99 3hx8A1 LYS 124 HB2 0.01 0.04 0.17 -0.04 1.87 2.04 3hx8A1 LYS 124 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 3hx8A1 LYS 124 HG2 0.09 0.01 0.01 -0.04 1.46 1.52 3hx8A1 LYS 124 HG3 0.10 -0.03 -0.10 -0.04 1.46 1.39 3hx8A1 LYS 124 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3hx8A1 LYS 124 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 3hx8A1 LYS 124 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 3hx8A1 LYS 124 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3hx8A1 TYR 125 H -0.14 0.54 0.39 -0.55 8.29 8.53 3hx8A1 TYR 125 HA 0.28 0.24 1.08 -0.75 4.56 5.41 3hx8A1 TYR 125 HB2 0.24 0.13 0.01 -0.04 3.06 3.40 3hx8A1 TYR 125 HB3 0.32 -0.01 -0.27 -0.04 2.98 2.98 3hx8A1 TYR 125 HD2 0.19 0.02 -0.51 -0.04 7.15 6.80 3hx8A1 TYR 125 HE2 0.10 0.09 -0.28 -0.04 6.85 6.71 3hx8A1 VAL 126 H 0.32 0.67 0.40 -0.55 8.24 9.07 3hx8A1 VAL 126 HA 0.23 0.28 0.99 -0.75 4.13 4.88 3hx8A1 VAL 126 HB 0.09 -0.02 0.11 -0.04 2.12 2.26 3hx8A1 VAL 126 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 3hx8A1 VAL 126 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.89 3hx8A1 VAL 127 H 0.31 0.64 0.38 -0.55 8.24 9.02 3hx8A1 VAL 127 HA 0.06 0.41 1.19 -0.75 4.13 5.04 3hx8A1 VAL 127 HB 0.14 -0.09 0.08 -0.04 2.12 2.21 3hx8A1 VAL 127 HG13 -1.04 -0.01 -0.24 -0.04 0.97 -0.37 3hx8A1 VAL 127 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 3hx8A1 VAL 128 H 0.08 0.50 0.39 -0.55 8.24 8.66 3hx8A1 VAL 128 HA 0.36 0.23 1.14 -0.75 4.13 5.10 3hx8A1 VAL 128 HB 0.29 -0.12 0.26 -0.04 2.12 2.51 3hx8A1 VAL 128 HG13 0.50 0.02 -0.01 -0.04 0.97 1.44 3hx8A1 VAL 128 HG23 0.15 0.01 0.02 -0.04 0.95 1.09 3hx8A1 TRP 129 H 0.58 0.72 0.32 -0.55 7.97 9.03 3hx8A1 TRP 129 HA 0.25 0.17 0.76 -0.75 4.62 5.04 3hx8A1 TRP 129 HB2 0.19 -0.07 -0.04 -0.04 3.23 3.28 3hx8A1 TRP 129 HB3 0.46 0.01 -0.13 -0.04 3.23 3.52 3hx8A1 TRP 129 HD1 0.08 0.02 -0.24 -0.04 7.22 7.03 3hx8A1 TRP 129 HE1 0.02 -0.00 -0.11 -0.04 10.20 10.06 3hx8A1 TRP 129 HE3 0.24 -0.01 -0.47 -0.04 7.59 7.31 3hx8A1 TRP 129 HZ2 -0.13 0.00 -0.12 -0.04 7.44 7.15 3hx8A1 TRP 129 HZ3 0.07 0.19 -0.24 -0.04 7.13 7.11 3hx8A1 TRP 129 HH2 -0.07 0.04 -0.19 -0.04 7.19 6.93 3hx8A1 ARG 130 H 0.40 0.70 0.35 -0.55 8.46 9.35 3hx8A1 ARG 130 HA -0.16 0.00 0.87 -0.75 4.34 4.30 3hx8A1 ARG 130 HB2 -0.34 0.00 -0.08 -0.04 1.90 1.44 3hx8A1 ARG 130 HB3 -0.17 0.00 -0.02 -0.04 1.80 1.58 3hx8A1 ARG 130 HG2 -0.51 0.11 -0.11 -0.04 1.67 1.12 3hx8A1 ARG 130 HG3 -1.23 0.07 0.14 -0.04 1.67 0.61 3hx8A1 ARG 130 HD2 -0.89 0.00 -0.04 -0.04 3.22 2.25 3hx8A1 ARG 130 HD3 -0.37 -0.04 -0.08 -0.04 3.22 2.69 3hx8A1 LYS 131 H -0.76 0.72 0.23 -0.55 8.42 8.06 3hx8A1 LYS 131 HA -0.94 0.09 0.57 -0.75 4.32 3.28 3hx8A1 LYS 131 HB2 -2.49 -0.06 -0.01 -0.04 1.87 -0.73 3hx8A1 LYS 131 HB3 -0.79 -0.02 0.16 -0.04 1.79 1.10 3hx8A1 LYS 131 HG2 -0.48 0.16 -0.27 -0.04 1.46 0.82 3hx8A1 LYS 131 HG3 -0.96 0.06 -0.28 -0.04 1.46 0.25 3hx8A1 GLY 132 H -0.26 0.66 0.07 -0.55 8.43 8.36 3hx8A1 GLY 132 HA2 -0.16 0.10 0.47 -0.51 4.01 3.91 3hx8A1 GLY 132 HA3 -0.11 0.04 0.30 -0.51 4.01 3.74 3hx8A1 GLN 133 H -0.08 0.17 0.15 -0.55 8.47 8.15 3hx8A1 GLN 133 HA -0.09 0.12 0.41 -0.75 4.36 4.06 3hx8A1 GLN 133 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 3hx8A1 GLN 133 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 3hx8A1 GLN 133 HG2 -0.03 0.02 -0.18 -0.04 2.40 2.17 3hx8A1 GLN 133 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 3hx8A1 GLN 133 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3hx8A1 GLN 133 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 3hx8A1 ASP 134 H -0.05 0.05 -0.22 -0.55 8.40 7.63 3hx8A1 ASP 134 HA -0.03 0.18 0.57 -0.75 4.63 4.59 3hx8A1 ASP 134 HB2 -0.01 0.06 0.15 -0.04 2.71 2.86 3hx8A1 ASP 134 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 3hx8A1 GLY 135 H -0.11 0.55 -0.68 -0.55 8.43 7.63 3hx8A1 GLY 135 HA2 -0.15 0.05 0.19 -0.51 4.01 3.59 3hx8A1 GLY 135 HA3 -0.06 0.10 0.34 -0.51 4.01 3.88 3hx8A1 GLY 136 H -0.07 -0.02 -0.49 -0.55 8.43 7.29 3hx8A1 GLY 136 HA2 0.05 0.10 0.38 -0.51 4.01 4.03 3hx8A1 GLY 136 HA3 0.03 0.06 0.17 -0.51 4.01 3.75 3hx8A1 TRP 137 H 0.30 0.15 0.17 -0.55 7.97 8.04 3hx8A1 TRP 137 HA 0.10 0.19 0.72 -0.75 4.62 4.87 3hx8A1 TRP 137 HB2 -0.06 0.01 0.02 -0.04 3.23 3.15 3hx8A1 TRP 137 HB3 0.03 -0.03 -0.14 -0.04 3.23 3.05 3hx8A1 TRP 137 HD1 -0.06 0.04 0.03 -0.04 7.22 7.19 3hx8A1 TRP 137 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.08 3hx8A1 TRP 137 HE3 0.20 -0.01 -0.41 -0.04 7.59 7.33 3hx8A1 TRP 137 HZ2 -0.02 0.03 -0.04 -0.04 7.44 7.36 3hx8A1 TRP 137 HZ3 0.11 -0.00 -0.67 -0.04 7.13 6.53 3hx8A1 TRP 137 HH2 0.04 0.20 -0.38 -0.04 7.19 7.01 3hx8A1 LYS 138 H 0.44 0.58 0.38 -0.55 8.42 9.26 3hx8A1 LYS 138 HA 0.36 0.00 0.94 -0.75 4.32 4.86 3hx8A1 LYS 138 HB2 0.13 -0.07 0.00 -0.04 1.87 1.90 3hx8A1 LYS 138 HB3 0.13 0.00 -0.07 -0.04 1.79 1.81 3hx8A1 LYS 138 HG2 0.16 0.00 -0.19 -0.04 1.46 1.39 3hx8A1 LYS 138 HG3 0.12 -0.02 -0.46 -0.04 1.46 1.06 3hx8A1 LYS 138 HD2 0.06 -0.14 -0.14 -0.04 1.69 1.43 3hx8A1 LYS 138 HD3 0.11 0.05 -0.23 -0.04 1.68 1.57 3hx8A1 LYS 138 HE2 0.07 -0.09 -0.06 -0.04 2.99 2.86 3hx8A1 LYS 138 HE3 0.10 0.36 -0.01 -0.04 2.99 3.40 3hx8A1 LEU 139 H -0.27 0.64 0.30 -0.55 8.37 8.49 3hx8A1 LEU 139 HA -0.80 0.01 0.55 -0.75 4.35 3.36 3hx8A1 LEU 139 HB2 -1.02 0.01 0.01 -0.04 1.64 0.60 3hx8A1 LEU 139 HB3 -0.54 0.01 -0.10 -0.04 1.64 0.97 3hx8A1 LEU 139 HG -1.78 -0.06 -0.07 -0.04 1.64 -0.31 3hx8A1 LEU 139 HD13 -0.50 0.02 -0.07 -0.04 0.93 0.34 3hx8A1 LEU 139 HD23 -0.67 0.01 -0.11 -0.04 0.89 0.07 3hx8A1 TYR 140 H 0.00 0.61 0.49 -0.55 8.29 8.84 3hx8A1 TYR 140 HA 0.11 0.08 0.95 -0.75 4.56 4.95 3hx8A1 TYR 140 HB2 0.08 -0.05 -0.07 -0.04 3.06 2.99 3hx8A1 TYR 140 HB3 0.15 0.09 -0.01 -0.04 2.98 3.17 3hx8A1 TYR 140 HD2 0.19 -0.03 -0.07 -0.04 7.15 7.20 3hx8A1 TYR 140 HE2 0.16 -0.00 -0.05 -0.04 6.85 6.92 3hx8A1 ARG 141 H 0.11 0.39 0.42 -0.55 8.46 8.84 3hx8A1 ARG 141 HA 0.18 0.39 0.87 -0.75 4.34 5.02 3hx8A1 ARG 141 HB2 0.08 -0.17 0.20 -0.04 1.90 1.98 3hx8A1 ARG 141 HB3 0.04 0.06 0.05 -0.04 1.80 1.91 3hx8A1 ARG 141 HG2 -0.09 -0.08 -0.31 -0.04 1.67 1.15 3hx8A1 ARG 141 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.65 3hx8A1 ARG 141 HD2 0.20 -0.02 0.03 -0.04 3.22 3.39 3hx8A1 ARG 141 HD3 0.00 0.15 0.25 -0.04 3.22 3.58 3hx8A1 ASP 142 H 0.40 0.55 0.25 -0.55 8.40 9.06 3hx8A1 ASP 142 HA 0.19 0.17 1.04 -0.75 4.63 5.28 3hx8A1 ASP 142 HB2 0.23 -0.04 -0.14 -0.04 2.71 2.71 3hx8A1 ASP 142 HB3 0.57 -0.00 0.15 -0.04 2.70 3.37 3hx8A1 ILE 143 H 0.27 0.62 0.34 -0.55 8.25 8.93 3hx8A1 ILE 143 HA 0.11 0.18 0.86 -0.75 4.18 4.58 3hx8A1 ILE 143 HB -0.27 -0.02 -0.05 -0.04 1.89 1.51 3hx8A1 ILE 143 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.23 3hx8A1 ILE 143 HG13 -0.14 0.21 0.20 -0.04 1.21 1.44 3hx8A1 ILE 143 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.85 3hx8A1 ILE 143 HD13 -0.28 -0.02 -0.02 -0.04 0.88 0.52 3hx8A1 TRP 144 H -0.36 0.47 0.30 -0.55 7.97 7.83 3hx8A1 TRP 144 HA 0.20 0.15 0.96 -0.75 4.62 5.17 3hx8A1 TRP 144 HB2 0.32 0.10 0.06 -0.04 3.23 3.66 3hx8A1 TRP 144 HB3 0.17 -0.06 -0.27 -0.04 3.23 3.02 3hx8A1 TRP 144 HD1 0.09 -0.02 -0.29 -0.04 7.22 6.95 3hx8A1 TRP 144 HE1 -0.02 0.04 -0.10 -0.04 10.20 10.07 3hx8A1 TRP 144 HE3 0.13 -0.14 -0.48 -0.04 7.59 7.06 3hx8A1 TRP 144 HZ2 -0.12 0.07 -0.08 -0.04 7.44 7.27 3hx8A1 TRP 144 HZ3 0.19 -0.01 -0.19 -0.04 7.13 7.07 3hx8A1 TRP 144 HH2 -0.33 0.02 -0.15 -0.04 7.19 6.70 3hx8A1 ASN 145 H 0.47 0.59 0.42 -0.55 8.53 9.46 3hx8A1 ASN 145 HA 0.18 0.12 0.50 -0.75 4.76 4.79 3hx8A1 ASN 145 HB2 0.06 -0.07 0.22 -0.04 2.88 3.05 3hx8A1 ASN 145 HB3 -0.00 0.16 0.06 -0.04 2.79 2.97 3hx8A1 ASN 145 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 3hx8A1 ASN 145 HD22 0.01 0.03 -0.09 -0.04 7.74 7.64 3hx8A1 SER 146 H 0.15 0.12 0.19 -0.55 8.46 8.37 3hx8A1 SER 146 HA 0.16 0.00 0.74 -0.75 4.49 4.64 3hx8A1 SER 146 HB2 0.09 0.00 0.10 -0.04 3.95 4.10 3hx8A1 SER 146 HB3 0.09 0.00 0.13 -0.04 3.93 4.10 3hx8A1 ASP 147 H -0.04 0.53 0.40 -0.55 8.40 8.74 3hx8A1 ASP 147 HA 0.00 0.15 0.88 -0.75 4.63 4.91 3hx8A1 ASP 147 HB2 -0.08 -0.02 -0.03 -0.04 2.71 2.54 3hx8A1 ASP 147 HB3 -0.03 0.14 0.06 -0.04 2.70 2.82 3hx8A1 PRO 148 HA 0.01 0.01 0.47 -0.51 4.44 4.41 3hx8A1 PRO 148 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3hx8A1 PRO 148 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 3hx8A1 PRO 148 HG2 -0.01 0.07 0.05 -0.04 2.03 2.11 3hx8A1 PRO 148 HG3 -0.00 0.02 0.07 -0.04 2.03 2.09 3hx8A1 PRO 148 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 3hx8A1 PRO 148 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 3hx8A1 ALA 149 H 0.01 0.07 0.09 -0.55 8.40 8.02 3hx8A1 ALA 149 HA 0.00 0.19 0.49 -0.75 4.34 4.27 3hx8A1 ALA 149 HB3 0.01 0.02 0.10 -0.04 1.41 1.49