============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 14 0.900 -7.524 -18.494 6.860 -99.200 -91.000 PHE 20 1.000 -13.933 -22.090 -0.062 -99.200 -91.000 TRP 21 1.040 -8.250 -16.745 3.269 -99.200 -91.000 TRP6 21 1.020 -5.992 -16.640 3.955 -99.200 -91.000 TYR 29 0.840 -9.502 -11.539 -4.729 -99.200 -91.000 PHE 34 1.000 -18.274 -12.076 -2.543 -99.200 -91.000 PHE 48 1.000 -21.763 -9.450 -7.355 -99.200 -91.000 PHE 63 1.000 -20.754 -3.046 -12.657 -99.200 -91.000 HIS 71 0.900 -7.078 -2.581 -2.119 -99.200 -91.000 PHE 73 1.000 -14.782 -9.109 0.562 -99.200 -91.000 TYR 78 0.840 -1.738 -20.196 -4.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keoA5 GLU 21 H 0.02 0.20 -0.05 -0.55 8.60 8.23 2keoA5 GLU 21 HA 0.02 -0.04 0.18 -0.75 4.29 3.70 2keoA5 GLU 21 HB2 0.00 -0.10 0.11 -0.04 2.09 2.06 2keoA5 GLU 21 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2keoA5 GLU 21 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2keoA5 GLU 21 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 2keoA5 LYS 22 H -0.01 0.10 0.08 -0.55 8.42 8.04 2keoA5 LYS 22 HA -0.02 0.08 0.58 -0.75 4.32 4.21 2keoA5 LYS 22 HB2 -0.02 0.04 0.01 -0.04 1.87 1.86 2keoA5 LYS 22 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 2keoA5 LYS 22 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 2keoA5 LYS 22 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2keoA5 LYS 22 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 2keoA5 LYS 22 HD3 -0.03 0.01 -0.24 -0.04 1.68 1.37 2keoA5 LYS 22 HE2 -0.03 0.08 -0.33 -0.04 2.99 2.67 2keoA5 LYS 22 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2keoA5 VAL 23 H -0.03 0.14 0.16 -0.55 8.24 7.95 2keoA5 VAL 23 HA -0.08 0.22 0.85 -0.75 4.13 4.37 2keoA5 VAL 23 HB -0.06 0.09 -0.03 -0.04 2.12 2.08 2keoA5 VAL 23 HG13 -0.04 -0.01 0.01 -0.04 0.97 0.88 2keoA5 VAL 23 HG23 -0.10 -0.02 -0.08 -0.04 0.95 0.71 2keoA5 THR 24 H -0.10 0.27 0.19 -0.55 8.28 8.09 2keoA5 THR 24 HA -0.05 0.06 0.58 -0.75 4.39 4.23 2keoA5 THR 24 HB -0.11 0.22 0.31 -0.04 4.32 4.70 2keoA5 THR 24 HG23 -0.03 -0.02 -0.14 -0.04 1.22 1.00 2keoA5 LEU 25 H -0.04 0.18 0.17 -0.55 8.37 8.13 2keoA5 LEU 25 HA -0.07 0.19 0.59 -0.75 4.35 4.31 2keoA5 LEU 25 HB2 -0.04 -0.02 0.20 -0.04 1.64 1.75 2keoA5 LEU 25 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 2keoA5 LEU 25 HG -0.04 0.09 0.06 -0.04 1.64 1.70 2keoA5 LEU 25 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2keoA5 LEU 25 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 2keoA5 VAL 26 H -0.06 0.75 0.35 -0.55 8.24 8.73 2keoA5 VAL 26 HA 0.04 0.03 0.74 -0.75 4.13 4.19 2keoA5 VAL 26 HB -0.01 0.02 0.02 -0.04 2.12 2.11 2keoA5 VAL 26 HG13 0.25 -0.00 -0.19 -0.04 0.97 0.98 2keoA5 VAL 26 HG23 -0.19 0.05 -0.19 -0.04 0.95 0.59 2keoA5 ARG 27 H 0.03 0.12 0.16 -0.55 8.46 8.22 2keoA5 ARG 27 HA -0.22 0.58 0.60 -0.75 4.34 4.54 2keoA5 ARG 27 HB2 0.00 -0.11 0.13 -0.04 1.90 1.88 2keoA5 ARG 27 HB3 -0.05 -0.09 0.19 -0.04 1.80 1.81 2keoA5 ARG 27 HG2 -0.09 0.09 -0.07 -0.04 1.67 1.56 2keoA5 ARG 27 HG3 -0.05 0.09 -0.07 -0.04 1.67 1.60 2keoA5 ARG 27 HD2 -0.03 0.07 0.00 -0.04 3.22 3.21 2keoA5 ARG 27 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 2keoA5 ILE 28 H -0.08 0.29 0.22 -0.55 8.25 8.13 2keoA5 ILE 28 HA 0.32 0.12 0.48 -0.75 4.18 4.34 2keoA5 ILE 28 HB 0.13 0.05 0.18 -0.04 1.89 2.21 2keoA5 ILE 28 HG12 0.07 -0.00 -0.09 -0.04 1.49 1.43 2keoA5 ILE 28 HG13 0.15 0.01 0.08 -0.04 1.21 1.41 2keoA5 ILE 28 HG23 0.02 0.02 0.09 -0.04 0.93 1.02 2keoA5 ILE 28 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 2keoA5 ALA 29 H 0.04 0.10 -0.13 -0.55 8.40 7.86 2keoA5 ALA 29 HA 0.03 0.12 0.36 -0.75 4.34 4.10 2keoA5 ALA 29 HB3 0.02 0.03 0.06 -0.04 1.41 1.49 2keoA5 ASP 30 H 0.08 0.03 -0.32 -0.55 8.40 7.65 2keoA5 ASP 30 HA 0.08 0.11 0.44 -0.75 4.63 4.50 2keoA5 ASP 30 HB2 0.19 0.05 0.08 -0.04 2.71 2.98 2keoA5 ASP 30 HB3 0.25 0.07 0.02 -0.04 2.70 3.00 2keoA5 LEU 31 H 0.19 0.45 -0.21 -0.55 8.37 8.25 2keoA5 LEU 31 HA 0.37 0.06 0.29 -0.75 4.35 4.32 2keoA5 LEU 31 HB2 0.32 0.08 -0.05 -0.04 1.64 1.95 2keoA5 LEU 31 HB3 0.20 0.01 0.10 -0.04 1.64 1.91 2keoA5 LEU 31 HG 0.02 0.02 -0.22 -0.04 1.64 1.42 2keoA5 LEU 31 HD13 0.22 -0.00 -0.21 -0.04 0.93 0.89 2keoA5 LEU 31 HD23 -0.25 -0.01 -0.14 -0.04 0.89 0.45 2keoA5 GLU 32 H 0.07 0.52 -0.09 -0.55 8.60 8.56 2keoA5 GLU 32 HA -0.03 0.05 0.32 -0.75 4.29 3.87 2keoA5 GLU 32 HB2 0.02 0.04 0.13 -0.04 2.09 2.23 2keoA5 GLU 32 HB3 -0.01 -0.00 0.00 -0.04 1.99 1.94 2keoA5 GLU 32 HG2 0.05 0.13 0.14 -0.04 2.34 2.62 2keoA5 GLU 32 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 2keoA5 ASN 33 H 0.00 0.34 -0.20 -0.55 8.53 8.12 2keoA5 ASN 33 HA -0.05 0.06 0.38 -0.75 4.76 4.39 2keoA5 ASN 33 HB2 -0.01 0.18 0.20 -0.04 2.88 3.20 2keoA5 ASN 33 HB3 -0.04 -0.01 -0.00 -0.04 2.79 2.69 2keoA5 ASN 33 HD21 0.01 0.40 0.19 -0.04 7.03 7.59 2keoA5 ASN 33 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.67 2keoA5 HIS 34 H -0.06 0.44 -0.13 -0.55 8.41 8.11 2keoA5 HIS 34 HA -0.31 0.01 0.37 -0.75 4.63 3.95 2keoA5 HIS 34 HB2 -0.57 0.01 0.15 -0.04 3.26 2.81 2keoA5 HIS 34 HB3 -0.91 0.07 0.11 -0.04 3.20 2.43 2keoA5 HIS 34 HD2 -0.39 -0.01 0.02 -0.04 6.97 6.54 2keoA5 HIS 34 HE1 -0.40 -0.10 -0.06 -0.04 7.75 7.14 2keoA5 ASN 35 H -0.15 0.37 -0.28 -0.55 8.53 7.93 2keoA5 ASN 35 HA -0.19 0.15 0.27 -0.75 4.76 4.23 2keoA5 ASN 35 HB2 -0.17 0.09 0.20 -0.04 2.88 2.95 2keoA5 ASN 35 HB3 -0.16 0.11 0.13 -0.04 2.79 2.83 2keoA5 ASN 35 HD21 -0.17 0.08 -0.25 -0.04 7.03 6.65 2keoA5 ASN 35 HD22 -0.31 -0.05 -0.06 -0.04 7.74 7.28 2keoA5 ASN 36 H -0.13 0.37 -0.28 -0.55 8.53 7.95 2keoA5 ASN 36 HA -0.07 0.01 0.35 -0.75 4.76 4.30 2keoA5 ASN 36 HB2 -0.06 0.03 0.12 -0.04 2.88 2.93 2keoA5 ASN 36 HB3 -0.08 0.12 0.18 -0.04 2.79 2.97 2keoA5 ASN 36 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.98 2keoA5 ASN 36 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.65 2keoA5 ASP 37 H -0.19 0.36 -0.29 -0.55 8.40 7.73 2keoA5 ASP 37 HA -0.12 0.04 0.47 -0.75 4.63 4.26 2keoA5 ASP 37 HB2 -0.41 0.18 0.15 -0.04 2.71 2.59 2keoA5 ASP 37 HB3 -0.23 -0.06 0.07 -0.04 2.70 2.44 2keoA5 GLY 38 H -0.15 0.34 -0.63 -0.55 8.43 7.44 2keoA5 GLY 38 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2keoA5 GLY 38 HA3 -0.05 0.13 0.73 -0.51 4.01 4.31 2keoA5 GLY 39 H -0.27 0.18 -0.15 -0.55 8.43 7.64 2keoA5 GLY 39 HA2 0.02 -0.03 0.51 -0.51 4.01 4.00 2keoA5 GLY 39 HA3 -0.29 0.03 0.31 -0.51 4.01 3.54 2keoA5 PHE 40 H 0.21 0.21 0.28 -0.55 8.34 8.49 2keoA5 PHE 40 HA 0.04 0.10 0.35 -0.75 4.62 4.35 2keoA5 PHE 40 HB2 0.02 0.16 0.15 -0.04 3.15 3.45 2keoA5 PHE 40 HB3 0.07 -0.20 0.19 -0.04 3.06 3.08 2keoA5 PHE 40 HD2 0.04 -0.04 -0.20 -0.04 7.28 7.03 2keoA5 PHE 40 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.24 2keoA5 PHE 40 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2keoA5 TRP 41 H 0.02 0.24 0.33 -0.55 7.97 8.01 2keoA5 TRP 41 HA 0.11 0.14 1.02 -0.75 4.62 5.14 2keoA5 TRP 41 HB2 -0.03 0.03 0.12 -0.04 3.23 3.31 2keoA5 TRP 41 HB3 -0.02 0.01 0.04 -0.04 3.23 3.22 2keoA5 TRP 41 HD1 0.11 -0.09 -0.09 -0.04 7.22 7.11 2keoA5 TRP 41 HE1 -0.05 -0.03 -0.08 -0.04 10.20 9.99 2keoA5 TRP 41 HE3 -0.06 -0.05 -0.13 -0.04 7.59 7.31 2keoA5 TRP 41 HZ2 -0.39 0.01 -0.04 -0.04 7.44 6.98 2keoA5 TRP 41 HZ3 -0.10 -0.08 -0.17 -0.04 7.13 6.74 2keoA5 TRP 41 HH2 -0.22 0.00 -0.06 -0.04 7.19 6.87 2keoA5 THR 42 H 0.19 0.55 0.34 -0.55 8.28 8.80 2keoA5 THR 42 HA 0.05 0.17 0.78 -0.75 4.39 4.64 2keoA5 THR 42 HB 0.24 -0.00 -0.13 -0.04 4.32 4.39 2keoA5 THR 42 HG23 0.08 0.01 -0.14 -0.04 1.22 1.13 2keoA5 VAL 43 H -0.04 0.19 0.10 -0.55 8.24 7.94 2keoA5 VAL 43 HA -0.04 0.46 1.01 -0.75 4.13 4.81 2keoA5 VAL 43 HB -0.42 0.02 -0.08 -0.04 2.12 1.60 2keoA5 VAL 43 HG13 -0.28 -0.01 0.06 -0.04 0.97 0.70 2keoA5 VAL 43 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.54 2keoA5 ILE 44 H 0.15 0.71 0.19 -0.55 8.25 8.75 2keoA5 ILE 44 HA 0.03 0.10 0.75 -0.75 4.18 4.30 2keoA5 ILE 44 HB 0.07 0.04 -0.02 -0.04 1.89 1.94 2keoA5 ILE 44 HG12 -0.04 0.07 -0.11 -0.04 1.49 1.37 2keoA5 ILE 44 HG13 0.03 -0.13 -0.50 -0.04 1.21 0.56 2keoA5 ILE 44 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.78 2keoA5 ILE 44 HD13 -0.20 -0.01 -0.10 -0.04 0.88 0.53 2keoA5 ASP 45 H 0.04 0.18 0.12 -0.55 8.40 8.20 2keoA5 ASP 45 HA 0.04 0.06 0.28 -0.75 4.63 4.27 2keoA5 ASP 45 HB2 0.07 -0.02 -0.10 -0.04 2.71 2.62 2keoA5 ASP 45 HB3 0.16 0.17 0.03 -0.04 2.70 3.02 2keoA5 GLY 46 H 0.04 0.02 -0.27 -0.55 8.43 7.67 2keoA5 GLY 46 HA2 0.08 -0.01 0.22 -0.51 4.01 3.79 2keoA5 GLY 46 HA3 0.05 0.12 0.53 -0.51 4.01 4.19 2keoA5 LYS 47 H 0.04 0.30 -0.46 -0.55 8.42 7.74 2keoA5 LYS 47 HA -0.12 0.01 0.98 -0.75 4.32 4.44 2keoA5 LYS 47 HB2 -0.28 0.05 0.01 -0.04 1.87 1.61 2keoA5 LYS 47 HB3 -0.50 0.12 0.07 -0.04 1.79 1.44 2keoA5 LYS 47 HG2 0.02 0.11 -0.22 -0.04 1.46 1.32 2keoA5 LYS 47 HG3 -0.00 -0.02 -0.05 -0.04 1.46 1.35 2keoA5 LYS 47 HD2 -0.13 0.01 -0.09 -0.04 1.69 1.45 2keoA5 LYS 47 HD3 -0.07 -0.01 -0.17 -0.04 1.68 1.39 2keoA5 LYS 47 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2keoA5 LYS 47 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 2keoA5 VAL 48 H -0.29 0.59 0.17 -0.55 8.24 8.16 2keoA5 VAL 48 HA -0.16 0.38 1.11 -0.75 4.13 4.71 2keoA5 VAL 48 HB -0.39 -0.04 -0.02 -0.04 2.12 1.63 2keoA5 VAL 48 HG13 -0.43 -0.00 -0.13 -0.04 0.97 0.37 2keoA5 VAL 48 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.67 2keoA5 TYR 49 H -0.02 0.47 0.30 -0.55 8.29 8.49 2keoA5 TYR 49 HA -0.13 0.35 0.73 -0.75 4.56 4.76 2keoA5 TYR 49 HB2 -0.07 -0.09 -0.07 -0.04 3.06 2.79 2keoA5 TYR 49 HB3 0.01 0.00 -0.11 -0.04 2.98 2.84 2keoA5 TYR 49 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.95 2keoA5 TYR 49 HE2 0.00 0.20 -0.09 -0.04 6.85 6.93 2keoA5 ASP 50 H 0.20 0.39 0.21 -0.55 8.40 8.66 2keoA5 ASP 50 HA 0.42 0.15 0.85 -0.75 4.63 5.30 2keoA5 ASP 50 HB2 0.17 0.17 0.15 -0.04 2.71 3.16 2keoA5 ASP 50 HB3 0.39 -0.03 0.24 -0.04 2.70 3.25 2keoA5 ILE 51 H 0.36 0.60 0.35 -0.55 8.25 9.01 2keoA5 ILE 51 HA -0.06 0.07 0.45 -0.75 4.18 3.88 2keoA5 ILE 51 HB 0.38 0.23 0.02 -0.04 1.89 2.48 2keoA5 ILE 51 HG12 0.16 0.01 -0.19 -0.04 1.49 1.43 2keoA5 ILE 51 HG13 0.17 0.01 -0.19 -0.04 1.21 1.16 2keoA5 ILE 51 HG23 -0.26 -0.01 -0.15 -0.04 0.93 0.47 2keoA5 ILE 51 HD13 -0.30 -0.04 -0.25 -0.04 0.88 0.25 2keoA5 LYS 52 H 0.25 0.32 0.09 -0.55 8.42 8.53 2keoA5 LYS 52 HA 0.08 0.11 0.38 -0.75 4.32 4.14 2keoA5 LYS 52 HB2 0.10 0.08 0.10 -0.04 1.87 2.10 2keoA5 LYS 52 HB3 0.15 -0.00 0.21 -0.04 1.79 2.11 2keoA5 LYS 52 HG2 0.25 -0.01 0.04 -0.04 1.46 1.69 2keoA5 LYS 52 HG3 0.18 0.03 -0.15 -0.04 1.46 1.48 2keoA5 LYS 52 HD2 0.09 0.04 0.02 -0.04 1.69 1.80 2keoA5 LYS 52 HD3 0.13 0.02 -0.04 -0.04 1.68 1.76 2keoA5 LYS 52 HE2 0.09 -0.00 -0.09 -0.04 2.99 2.95 2keoA5 LYS 52 HE3 0.08 -0.00 -0.04 -0.04 2.99 2.98 2keoA5 ASP 53 H 0.21 0.08 -0.34 -0.55 8.40 7.80 2keoA5 ASP 53 HA 0.17 0.13 0.51 -0.75 4.63 4.68 2keoA5 ASP 53 HB2 0.29 -0.01 0.04 -0.04 2.71 2.98 2keoA5 ASP 53 HB3 0.49 0.10 -0.01 -0.04 2.70 3.23 2keoA5 PHE 54 H 0.02 0.20 -0.30 -0.55 8.34 7.72 2keoA5 PHE 54 HA -0.70 0.03 0.35 -0.75 4.62 3.55 2keoA5 PHE 54 HB2 -0.87 0.12 0.17 -0.04 3.15 2.53 2keoA5 PHE 54 HB3 -0.30 0.17 0.24 -0.04 3.06 3.14 2keoA5 PHE 54 HD2 -0.52 -0.00 -0.11 -0.04 7.28 6.61 2keoA5 PHE 54 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.06 2keoA5 PHE 54 HZ -0.47 0.01 -0.35 -0.04 7.32 6.47 2keoA5 GLN 55 H 0.12 0.49 -0.11 -0.55 8.47 8.42 2keoA5 GLN 55 HA 0.03 0.07 0.36 -0.75 4.36 4.06 2keoA5 GLN 55 HB2 0.04 0.02 0.05 -0.04 2.15 2.22 2keoA5 GLN 55 HB3 0.10 -0.03 0.09 -0.04 2.02 2.14 2keoA5 GLN 55 HG2 0.06 0.11 0.15 -0.04 2.40 2.68 2keoA5 GLN 55 HG3 0.04 0.07 -0.04 -0.04 2.39 2.42 2keoA5 GLN 55 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 2keoA5 GLN 55 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.59 2keoA5 THR 56 H 0.05 0.26 -0.38 -0.55 8.28 7.67 2keoA5 THR 56 HA 0.03 0.08 0.58 -0.75 4.39 4.32 2keoA5 THR 56 HB 0.08 0.08 0.10 -0.04 4.32 4.55 2keoA5 THR 56 HG23 0.05 -0.02 0.01 -0.04 1.22 1.22 2keoA5 GLN 57 H 0.04 0.50 -0.16 -0.55 8.47 8.30 2keoA5 GLN 57 HA 0.04 0.03 0.60 -0.75 4.36 4.27 2keoA5 GLN 57 HB2 0.02 0.20 0.17 -0.04 2.15 2.50 2keoA5 GLN 57 HB3 0.07 -0.13 0.04 -0.04 2.02 1.96 2keoA5 GLN 57 HG2 0.24 0.24 0.03 -0.04 2.40 2.87 2keoA5 GLN 57 HG3 0.48 -0.06 -0.04 -0.04 2.39 2.72 2keoA5 GLN 57 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 2keoA5 GLN 57 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 2keoA5 SER 58 H -0.10 0.33 -0.23 -0.55 8.46 7.91 2keoA5 SER 58 HA -0.08 -0.07 0.03 -0.75 4.49 3.61 2keoA5 SER 58 HB2 -0.03 0.12 0.05 -0.04 3.95 4.04 2keoA5 SER 58 HB3 -0.03 0.04 -0.06 -0.04 3.93 3.84 2keoA5 LEU 59 H -0.01 0.16 -0.57 -0.55 8.37 7.40 2keoA5 LEU 59 HA -0.00 0.03 0.43 -0.75 4.35 4.05 2keoA5 LEU 59 HB2 0.01 0.03 0.15 -0.04 1.64 1.78 2keoA5 LEU 59 HB3 0.01 0.23 0.11 -0.04 1.64 1.95 2keoA5 LEU 59 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2keoA5 LEU 59 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2keoA5 LEU 59 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.68 2keoA5 THR 60 H -0.00 0.23 -0.33 -0.55 8.28 7.62 2keoA5 THR 60 HA -0.00 -0.03 0.51 -0.75 4.39 4.11 2keoA5 THR 60 HB 0.00 0.20 0.20 -0.04 4.32 4.69 2keoA5 THR 60 HG23 0.00 -0.07 -0.04 -0.04 1.22 1.07 2keoA5 GLU 61 H -0.01 0.13 0.23 -0.55 8.60 8.41 2keoA5 GLU 61 HA -0.02 0.17 0.37 -0.75 4.29 4.06 2keoA5 GLU 61 HB2 -0.01 0.06 0.16 -0.04 2.09 2.27 2keoA5 GLU 61 HB3 -0.01 -0.07 0.10 -0.04 1.99 1.97 2keoA5 GLU 61 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.27 2keoA5 GLU 61 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.24 2keoA5 ASN 62 H -0.01 0.01 -0.17 -0.55 8.53 7.81 2keoA5 ASN 62 HA -0.01 0.09 0.35 -0.75 4.76 4.44 2keoA5 ASN 62 HB2 -0.00 -0.02 -0.03 -0.04 2.88 2.80 2keoA5 ASN 62 HB3 -0.00 0.01 0.05 -0.04 2.79 2.80 2keoA5 ASN 62 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2keoA5 ASN 62 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 2keoA5 SER 63 H -0.01 0.26 -0.59 -0.55 8.46 7.56 2keoA5 SER 63 HA 0.00 0.03 0.50 -0.75 4.49 4.27 2keoA5 SER 63 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2keoA5 SER 63 HB3 -0.02 0.33 -0.01 -0.04 3.93 4.19 2keoA5 ILE 64 H 0.02 0.16 0.16 -0.55 8.25 8.03 2keoA5 ILE 64 HA -0.04 0.16 0.53 -0.75 4.18 4.07 2keoA5 ILE 64 HB 0.04 -0.01 0.05 -0.04 1.89 1.94 2keoA5 ILE 64 HG12 0.07 -0.03 0.13 -0.04 1.49 1.61 2keoA5 ILE 64 HG13 0.12 0.02 -0.09 -0.04 1.21 1.22 2keoA5 ILE 64 HG23 0.04 0.03 0.05 -0.04 0.93 1.01 2keoA5 ILE 64 HD13 0.15 -0.00 0.08 -0.04 0.88 1.07 2keoA5 LEU 65 H 0.00 0.09 -0.32 -0.55 8.37 7.59 2keoA5 LEU 65 HA 0.25 0.05 0.30 -0.75 4.35 4.20 2keoA5 LEU 65 HB2 -0.14 0.12 -0.27 -0.04 1.64 1.31 2keoA5 LEU 65 HB3 -0.31 0.01 -0.01 -0.04 1.64 1.29 2keoA5 LEU 65 HG -0.02 -0.07 -0.04 -0.04 1.64 1.46 2keoA5 LEU 65 HD13 -0.71 -0.00 -0.04 -0.04 0.93 0.14 2keoA5 LEU 65 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 2keoA5 ALA 66 H -0.05 0.31 -0.75 -0.55 8.40 7.35 2keoA5 ALA 66 HA -0.04 0.25 0.52 -0.75 4.34 4.31 2keoA5 ALA 66 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2keoA5 GLN 67 H -0.20 0.30 -0.21 -0.55 8.47 7.82 2keoA5 GLN 67 HA -0.17 0.13 0.52 -0.75 4.36 4.08 2keoA5 GLN 67 HB2 -0.37 -0.03 0.05 -0.04 2.15 1.75 2keoA5 GLN 67 HB3 -0.30 0.01 0.09 -0.04 2.02 1.78 2keoA5 GLN 67 HG2 -0.71 0.28 0.14 -0.04 2.40 2.08 2keoA5 GLN 67 HG3 -1.58 -0.04 -0.27 -0.04 2.39 0.46 2keoA5 GLN 67 HE21 -0.31 0.25 0.12 -0.04 6.97 6.99 2keoA5 GLN 67 HE22 -0.37 -0.10 0.00 -0.04 7.69 7.18 2keoA5 PHE 68 H -0.14 0.09 -0.45 -0.55 8.34 7.28 2keoA5 PHE 68 HA 0.01 0.08 0.52 -0.75 4.62 4.47 2keoA5 PHE 68 HB2 -0.04 0.08 0.01 -0.04 3.15 3.16 2keoA5 PHE 68 HB3 0.14 -0.09 0.01 -0.04 3.06 3.07 2keoA5 PHE 68 HD2 -0.00 -0.04 -0.08 -0.04 7.28 7.11 2keoA5 PHE 68 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.21 2keoA5 PHE 68 HZ -0.02 0.02 -0.24 -0.04 7.32 7.04 2keoA5 ALA 69 H 0.02 0.18 -0.46 -0.55 8.40 7.60 2keoA5 ALA 69 HA 0.04 -0.05 0.51 -0.75 4.34 4.09 2keoA5 ALA 69 HB3 -0.01 0.09 0.11 -0.04 1.41 1.57 2keoA5 GLY 70 H 0.05 0.22 0.16 -0.55 8.43 8.31 2keoA5 GLY 70 HA2 0.01 -0.04 0.30 -0.51 4.01 3.78 2keoA5 GLY 70 HA3 0.02 0.18 0.66 -0.51 4.01 4.36 2keoA5 GLU 71 H 0.08 0.37 -0.26 -0.55 8.60 8.24 2keoA5 GLU 71 HA 0.04 0.04 0.59 -0.75 4.29 4.20 2keoA5 GLU 71 HB2 0.12 0.05 0.02 -0.04 2.09 2.24 2keoA5 GLU 71 HB3 0.18 0.13 0.06 -0.04 1.99 2.31 2keoA5 GLU 71 HG2 0.11 -0.01 -0.11 -0.04 2.34 2.29 2keoA5 GLU 71 HG3 0.02 0.05 -0.10 -0.04 2.34 2.27 2keoA5 ASP 72 H -0.00 0.10 0.13 -0.55 8.40 8.09 2keoA5 ASP 72 HA -0.04 0.18 0.52 -0.75 4.63 4.54 2keoA5 ASP 72 HB2 -0.04 0.13 0.16 -0.04 2.71 2.92 2keoA5 ASP 72 HB3 -0.05 -0.09 0.18 -0.04 2.70 2.70 2keoA5 PRO 73 HA -0.03 0.16 0.16 -0.51 4.44 4.22 2keoA5 PRO 73 HB2 -0.24 0.00 -0.01 -0.04 2.28 1.99 2keoA5 PRO 73 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2keoA5 PRO 73 HG2 -0.26 -0.05 0.07 -0.04 2.03 1.75 2keoA5 PRO 73 HG3 -0.16 0.11 0.07 -0.04 2.03 2.00 2keoA5 PRO 73 HD2 -0.12 0.05 0.22 -0.04 3.68 3.79 2keoA5 PRO 73 HD3 -0.06 0.27 0.23 -0.04 3.65 4.06 2keoA5 VAL 74 H -0.21 0.13 -0.27 -0.55 8.24 7.34 2keoA5 VAL 74 HA -0.32 0.12 0.49 -0.75 4.13 3.67 2keoA5 VAL 74 HB -0.11 -0.01 0.05 -0.04 2.12 2.01 2keoA5 VAL 74 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 2keoA5 VAL 74 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.82 2keoA5 VAL 75 H -0.14 0.10 -0.10 -0.55 8.24 7.54 2keoA5 VAL 75 HA -0.10 0.06 0.37 -0.75 4.13 3.71 2keoA5 VAL 75 HB -0.06 0.08 0.12 -0.04 2.12 2.21 2keoA5 VAL 75 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.88 2keoA5 VAL 75 HG23 -0.05 -0.00 0.05 -0.04 0.95 0.91 2keoA5 ALA 76 H -0.20 0.47 -0.38 -0.55 8.40 7.75 2keoA5 ALA 76 HA -0.24 0.07 0.36 -0.75 4.34 3.77 2keoA5 ALA 76 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.25 2keoA5 LEU 77 H -0.55 0.28 -0.37 -0.55 8.37 7.18 2keoA5 LEU 77 HA -0.39 0.06 0.45 -0.75 4.35 3.72 2keoA5 LEU 77 HB2 -1.14 0.27 0.19 -0.04 1.64 0.92 2keoA5 LEU 77 HB3 -0.51 0.05 0.09 -0.04 1.64 1.23 2keoA5 LEU 77 HG -0.41 -0.02 0.01 -0.04 1.64 1.19 2keoA5 LEU 77 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.29 2keoA5 LEU 77 HD23 -0.85 -0.01 -0.12 -0.04 0.89 -0.14 2keoA5 GLU 78 H -0.27 0.47 -0.18 -0.55 8.60 8.07 2keoA5 GLU 78 HA -0.15 0.05 0.46 -0.75 4.29 3.90 2keoA5 GLU 78 HB2 -0.11 0.15 0.11 -0.04 2.09 2.20 2keoA5 GLU 78 HB3 -0.07 -0.01 0.01 -0.04 1.99 1.88 2keoA5 GLU 78 HG2 -0.10 -0.06 0.00 -0.04 2.34 2.14 2keoA5 GLU 78 HG3 -0.16 0.23 0.03 -0.04 2.34 2.41 2keoA5 ALA 79 H -0.17 0.38 -0.26 -0.55 8.40 7.80 2keoA5 ALA 79 HA 0.03 0.05 0.46 -0.75 4.34 4.12 2keoA5 ALA 79 HB3 0.02 0.04 0.07 -0.04 1.41 1.51 2keoA5 ALA 80 H -0.29 0.30 -0.43 -0.55 8.40 7.43 2keoA5 ALA 80 HA 0.20 -0.00 0.40 -0.75 4.34 4.18 2keoA5 ALA 80 HB3 -0.11 0.06 0.04 -0.04 1.41 1.36 2keoA5 LEU 81 H -0.08 0.47 -0.20 -0.55 8.37 8.02 2keoA5 LEU 81 HA 0.04 0.01 0.45 -0.75 4.35 4.10 2keoA5 LEU 81 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 2keoA5 LEU 81 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2keoA5 LEU 81 HG -0.23 0.10 0.03 -0.04 1.64 1.50 2keoA5 LEU 81 HD13 -0.21 -0.03 -0.12 -0.04 0.93 0.54 2keoA5 LEU 81 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.87 2keoA5 GLN 82 H 0.03 0.28 -0.42 -0.55 8.47 7.82 2keoA5 GLN 82 HA 0.04 0.01 0.35 -0.75 4.36 4.00 2keoA5 GLN 82 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 2keoA5 GLN 82 HB3 0.10 0.12 0.14 -0.04 2.02 2.35 2keoA5 GLN 82 HG2 0.10 -0.02 -0.14 -0.04 2.40 2.30 2keoA5 GLN 82 HG3 0.05 -0.03 0.04 -0.04 2.39 2.40 2keoA5 GLN 82 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.96 2keoA5 GLN 82 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2keoA5 PHE 83 H 0.23 0.30 -0.40 -0.55 8.34 7.91 2keoA5 PHE 83 HA 0.05 0.08 0.67 -0.75 4.62 4.67 2keoA5 PHE 83 HB2 0.11 0.12 0.06 -0.04 3.15 3.40 2keoA5 PHE 83 HB3 0.14 -0.04 0.11 -0.04 3.06 3.23 2keoA5 PHE 83 HD2 0.06 -0.11 -0.05 -0.04 7.28 7.14 2keoA5 PHE 83 HE2 0.02 0.02 0.02 -0.04 7.38 7.40 2keoA5 PHE 83 HZ 0.01 0.04 0.02 -0.04 7.32 7.34 2keoA5 GLU 84 H -0.54 0.16 0.19 -0.55 8.60 7.85 2keoA5 GLU 84 HA -0.03 0.16 0.17 -0.75 4.29 3.85 2keoA5 GLU 84 HB2 -0.09 0.03 0.06 -0.04 2.09 2.05 2keoA5 GLU 84 HB3 -0.16 0.08 0.13 -0.04 1.99 2.00 2keoA5 GLU 84 HG2 -0.60 -0.09 0.16 -0.04 2.34 1.76 2keoA5 GLU 84 HG3 -0.18 0.02 -0.03 -0.04 2.34 2.11 2keoA5 ASP 85 H -0.00 0.07 -0.08 -0.55 8.40 7.84 2keoA5 ASP 85 HA 0.09 0.13 0.46 -0.75 4.63 4.56 2keoA5 ASP 85 HB2 0.20 0.01 0.09 -0.04 2.71 2.97 2keoA5 ASP 85 HB3 0.54 0.00 0.05 -0.04 2.70 3.24 2keoA5 THR 86 H 0.41 0.19 -0.28 -0.55 8.28 8.06 2keoA5 THR 86 HA 0.19 0.06 0.53 -0.75 4.39 4.41 2keoA5 THR 86 HB 0.36 -0.06 0.08 -0.04 4.32 4.66 2keoA5 THR 86 HG23 0.13 -0.02 -0.06 -0.04 1.22 1.23 2keoA5 ARG 87 H 0.15 0.26 -0.24 -0.55 8.46 8.08 2keoA5 ARG 87 HA 0.12 0.01 0.25 -0.75 4.34 3.97 2keoA5 ARG 87 HB2 0.09 -0.10 0.09 -0.04 1.90 1.93 2keoA5 ARG 87 HB3 0.09 0.31 0.12 -0.04 1.80 2.28 2keoA5 ARG 87 HG2 0.07 0.17 0.07 -0.04 1.67 1.94 2keoA5 ARG 87 HG3 0.07 -0.09 -0.16 -0.04 1.67 1.45 2keoA5 ARG 87 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.13 2keoA5 ARG 87 HD3 0.04 0.14 -0.13 -0.04 3.22 3.22 2keoA5 GLU 88 H 0.10 0.22 -0.37 -0.55 8.60 8.00 2keoA5 GLU 88 HA 0.07 0.12 0.46 -0.75 4.29 4.20 2keoA5 GLU 88 HB2 0.00 0.00 0.03 -0.04 2.09 2.08 2keoA5 GLU 88 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2keoA5 GLU 88 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 2keoA5 GLU 88 HG3 0.07 0.07 -0.01 -0.04 2.34 2.44 2keoA5 SER 89 H 0.11 0.23 -0.22 -0.55 8.46 8.03 2keoA5 SER 89 HA -0.03 0.13 0.65 -0.75 4.49 4.49 2keoA5 SER 89 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 2keoA5 SER 89 HB3 0.20 0.14 0.06 -0.04 3.93 4.29 2keoA5 MET 90 H 0.19 0.23 -0.38 -0.55 8.47 7.96 2keoA5 MET 90 HA 0.56 -0.01 0.38 -0.75 4.52 4.69 2keoA5 MET 90 HB2 0.17 0.30 0.05 -0.04 2.15 2.63 2keoA5 MET 90 HB3 0.04 -0.05 0.02 -0.04 2.03 2.00 2keoA5 MET 90 HG2 0.15 0.14 0.01 -0.04 2.63 2.88 2keoA5 MET 90 HG3 -0.02 0.03 -0.10 -0.04 2.56 2.42 2keoA5 MET 90 HE3 0.43 -0.02 -0.13 -0.04 2.10 2.33 2keoA5 HIS 91 H 0.21 0.20 -0.51 -0.55 8.41 7.77 2keoA5 HIS 91 HA 0.07 0.06 0.43 -0.75 4.63 4.44 2keoA5 HIS 91 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 2keoA5 HIS 91 HB3 0.00 0.19 0.08 -0.04 3.20 3.43 2keoA5 HIS 91 HD2 0.02 -0.01 0.01 -0.04 6.97 6.94 2keoA5 HIS 91 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2keoA5 ALA 92 H 0.00 0.22 -0.40 -0.55 8.40 7.68 2keoA5 ALA 92 HA -0.05 0.11 0.45 -0.75 4.34 4.10 2keoA5 ALA 92 HB3 -0.26 0.02 0.08 -0.04 1.41 1.21 2keoA5 PHE 93 H -0.10 0.23 -0.19 -0.55 8.34 7.73 2keoA5 PHE 93 HA 0.08 0.07 0.60 -0.75 4.62 4.61 2keoA5 PHE 93 HB2 0.29 0.11 0.11 -0.04 3.15 3.61 2keoA5 PHE 93 HB3 0.20 -0.24 0.16 -0.04 3.06 3.14 2keoA5 PHE 93 HD2 0.18 -0.05 -0.07 -0.04 7.28 7.30 2keoA5 PHE 93 HE2 0.09 -0.04 -0.25 -0.04 7.38 7.14 2keoA5 PHE 93 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.19 2keoA5 CYS 94 H 0.10 0.32 -0.38 -0.55 8.50 7.99 2keoA5 CYS 94 HA -0.49 0.13 0.62 -0.75 4.58 4.08 2keoA5 CYS 94 HB2 -0.19 0.03 0.09 -0.04 2.97 2.86 2keoA5 CYS 94 HB3 -0.24 0.13 0.22 -0.04 2.97 3.03 2keoA5 VAL 95 H -0.41 0.36 0.44 -0.55 8.24 8.08 2keoA5 VAL 95 HA -0.22 0.11 0.57 -0.75 4.13 3.85 2keoA5 VAL 95 HB -0.41 -0.05 0.07 -0.04 2.12 1.68 2keoA5 VAL 95 HG13 -0.33 0.04 0.01 -0.04 0.97 0.65 2keoA5 VAL 95 HG23 -1.34 0.02 -0.12 -0.04 0.95 -0.53 2keoA5 GLY 96 H -0.38 0.33 0.06 -0.55 8.43 7.88 2keoA5 GLY 96 HA2 -0.19 -0.02 0.25 -0.51 4.01 3.53 2keoA5 GLY 96 HA3 -0.19 0.30 0.70 -0.51 4.01 4.31 2keoA5 GLN 97 H -0.12 0.34 0.12 -0.55 8.47 8.26 2keoA5 GLN 97 HA -0.10 0.10 0.94 -0.75 4.36 4.54 2keoA5 GLN 97 HB2 -0.07 -0.00 0.01 -0.04 2.15 2.04 2keoA5 GLN 97 HB3 -0.07 -0.07 -0.06 -0.04 2.02 1.78 2keoA5 GLN 97 HG2 -0.03 0.06 -0.27 -0.04 2.40 2.11 2keoA5 GLN 97 HG3 -0.03 0.20 0.10 -0.04 2.39 2.63 2keoA5 GLN 97 HE21 -0.05 -0.06 -0.20 -0.04 6.97 6.63 2keoA5 GLN 97 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.53 2keoA5 TYR 98 H 0.05 0.53 0.09 -0.55 8.29 8.41 2keoA5 TYR 98 HA -0.05 0.31 0.72 -0.75 4.56 4.79 2keoA5 TYR 98 HB2 -0.05 -0.03 -0.24 -0.04 3.06 2.70 2keoA5 TYR 98 HB3 -0.03 -0.03 -0.07 -0.04 2.98 2.81 2keoA5 TYR 98 HD2 -0.00 0.03 -0.16 -0.04 7.15 6.98 2keoA5 TYR 98 HE2 0.01 -0.03 -0.24 -0.04 6.85 6.55 2keoA5 LEU 99 H -0.25 0.54 0.04 -0.55 8.37 8.15 2keoA5 LEU 99 HA -0.19 0.12 0.74 -0.75 4.35 4.26 2keoA5 LEU 99 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.40 2keoA5 LEU 99 HB3 -0.16 -0.08 -0.16 -0.04 1.64 1.21 2keoA5 LEU 99 HG -0.07 0.00 -0.07 -0.04 1.64 1.46 2keoA5 LEU 99 HD13 -0.10 0.02 -0.30 -0.04 0.93 0.52 2keoA5 LEU 99 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.73 2keoA5 GLU 100 H -0.23 0.22 0.06 -0.55 8.60 8.10 2keoA5 GLU 100 HA -0.34 0.10 0.66 -0.75 4.29 3.96 2keoA5 GLU 100 HB2 -0.05 0.09 0.04 -0.04 2.09 2.12 2keoA5 GLU 100 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2keoA5 GLU 100 HG2 -0.02 -0.12 -0.04 -0.04 2.34 2.12 2keoA5 GLU 100 HG3 0.06 0.03 0.04 -0.04 2.34 2.42 2keoA5 PRO 101 HA -0.05 0.07 0.37 -0.51 4.44 4.33 2keoA5 PRO 101 HB2 -0.02 0.10 0.04 -0.04 2.28 2.37 2keoA5 PRO 101 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2keoA5 PRO 101 HG2 -0.00 0.05 0.11 -0.04 2.03 2.15 2keoA5 PRO 101 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 2keoA5 PRO 101 HD2 -0.05 0.11 0.28 -0.04 3.68 3.98 2keoA5 PRO 101 HD3 -0.07 -0.01 0.25 -0.04 3.65 3.78 2keoA5 ASP 102 H -0.03 0.08 -0.26 -0.55 8.40 7.66 2keoA5 ASP 102 HA -0.02 0.25 0.56 -0.75 4.63 4.66 2keoA5 ASP 102 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 2keoA5 ASP 102 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.65 2keoA5 GLN 103 H -0.05 0.45 -0.48 -0.55 8.47 7.85 2keoA5 GLN 103 HA -0.02 0.12 0.56 -0.75 4.36 4.26 2keoA5 GLN 103 HB2 -0.05 -0.11 0.09 -0.04 2.15 2.03 2keoA5 GLN 103 HB3 -0.07 0.11 0.09 -0.04 2.02 2.11 2keoA5 GLN 103 HG2 -0.04 0.01 0.06 -0.04 2.40 2.39 2keoA5 GLN 103 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.26 2keoA5 GLN 103 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.86 2keoA5 GLN 103 HE22 0.00 0.02 0.02 -0.04 7.69 7.70 2keoA5 GLU 104 H -0.04 0.17 -0.17 -0.55 8.60 8.02 2keoA5 GLU 104 HA -0.02 -0.00 0.49 -0.75 4.29 3.99 2keoA5 GLU 104 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 2keoA5 GLU 104 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 2keoA5 GLU 104 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 2keoA5 GLU 104 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 2keoA5 GLY 105 H -0.02 0.08 0.29 -0.55 8.43 8.23 2keoA5 GLY 105 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.75 2keoA5 GLY 105 HA3 -0.01 0.16 0.75 -0.51 4.01 4.41 2keoA5 VAL 106 H -0.01 -0.03 0.19 -0.55 8.24 7.85 2keoA5 VAL 106 HA -0.01 0.04 0.44 -0.75 4.13 3.85 2keoA5 VAL 106 HB -0.01 0.10 0.18 -0.04 2.12 2.35 2keoA5 VAL 106 HG13 -0.01 -0.03 0.07 -0.04 0.97 0.96 2keoA5 VAL 106 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 2keoA5 THR 107 H -0.00 0.11 0.19 -0.55 8.28 8.03 2keoA5 THR 107 HA -0.00 0.07 0.56 -0.75 4.39 4.27 2keoA5 THR 107 HB -0.00 0.06 0.10 -0.04 4.32 4.44 2keoA5 THR 107 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2keoA5 ILE 108 H -0.00 0.19 0.10 -0.55 8.25 7.99 2keoA5 ILE 108 HA -0.00 0.21 0.77 -0.75 4.18 4.41 2keoA5 ILE 108 HB -0.00 -0.02 0.19 -0.04 1.89 2.01 2keoA5 ILE 108 HG12 -0.00 0.03 -0.11 -0.04 1.49 1.36 2keoA5 ILE 108 HG13 -0.00 0.12 -0.23 -0.04 1.21 1.06 2keoA5 ILE 108 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2keoA5 ILE 108 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 2keoA5 PRO 109 HA -0.00 0.10 0.51 -0.51 4.44 4.54 2keoA5 PRO 109 HB2 0.00 0.01 0.09 -0.04 2.28 2.34 2keoA5 PRO 109 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2keoA5 PRO 109 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2keoA5 PRO 109 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2keoA5 PRO 109 HD2 0.00 0.10 0.10 -0.04 3.68 3.84 2keoA5 PRO 109 HD3 0.00 0.23 -0.23 -0.04 3.65 3.61 2keoA5 ASP 110 H -0.00 0.40 0.14 -0.55 8.40 8.39 2keoA5 ASP 110 HA 0.00 0.07 0.68 -0.75 4.63 4.62 2keoA5 ASP 110 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 2keoA5 ASP 110 HB3 -0.00 0.04 0.20 -0.04 2.70 2.89 2keoA5 LEU 111 H 0.00 0.34 0.10 -0.55 8.37 8.27 2keoA5 LEU 111 HA 0.00 0.14 0.64 -0.75 4.35 4.37 2keoA5 LEU 111 HB2 0.00 0.02 0.06 -0.04 1.64 1.67 2keoA5 LEU 111 HB3 0.00 -0.00 0.06 -0.04 1.64 1.65 2keoA5 LEU 111 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2keoA5 LEU 111 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 2keoA5 LEU 111 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 2keoA5 GLY 112 H 0.00 0.03 -0.19 -0.55 8.43 7.73 2keoA5 GLY 112 HA2 0.00 0.04 0.08 -0.51 4.01 3.61 2keoA5 GLY 112 HA3 0.00 0.18 0.15 -0.51 4.01 3.83