============================================================================= 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 -6.955 -18.851 6.919 -99.200 -91.000 PHE 20 1.000 -13.443 -21.827 -0.063 -99.200 -91.000 TRP 21 1.040 -7.822 -16.820 3.366 -99.200 -91.000 TRP6 21 1.020 -5.551 -16.720 3.990 -99.200 -91.000 TYR 29 0.840 -9.350 -10.982 -4.287 -99.200 -91.000 PHE 34 1.000 -18.154 -12.317 -1.922 -99.200 -91.000 PHE 48 1.000 -21.976 -9.901 -7.625 -99.200 -91.000 PHE 63 1.000 -19.893 -3.357 -12.911 -99.200 -91.000 HIS 71 0.900 -8.657 -2.724 -4.978 -99.200 -91.000 PHE 73 1.000 -14.954 -8.484 0.923 -99.200 -91.000 TYR 78 0.840 -1.650 -18.881 -6.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keoA4 GLU 21 H -0.01 0.07 0.05 -0.55 8.60 8.16 2keoA4 GLU 21 HA -0.01 -0.04 0.20 -0.75 4.29 3.69 2keoA4 GLU 21 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 2keoA4 GLU 21 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 2keoA4 GLU 21 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2keoA4 GLU 21 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.32 2keoA4 LYS 22 H -0.02 0.23 0.14 -0.55 8.42 8.23 2keoA4 LYS 22 HA -0.02 0.16 0.74 -0.75 4.32 4.45 2keoA4 LYS 22 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.76 2keoA4 LYS 22 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2keoA4 LYS 22 HG2 -0.01 -0.08 -0.44 -0.04 1.46 0.90 2keoA4 LYS 22 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2keoA4 LYS 22 HD2 -0.01 0.20 0.10 -0.04 1.69 1.94 2keoA4 LYS 22 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2keoA4 LYS 22 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2keoA4 LYS 22 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.93 2keoA4 VAL 23 H -0.02 0.22 0.09 -0.55 8.24 7.98 2keoA4 VAL 23 HA -0.04 0.12 0.78 -0.75 4.13 4.23 2keoA4 VAL 23 HB -0.04 0.07 -0.22 -0.04 2.12 1.89 2keoA4 VAL 23 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.84 2keoA4 VAL 23 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.78 2keoA4 THR 24 H -0.05 0.18 0.12 -0.55 8.28 7.98 2keoA4 THR 24 HA -0.03 0.05 0.57 -0.75 4.39 4.23 2keoA4 THR 24 HB -0.08 -0.01 0.25 -0.04 4.32 4.44 2keoA4 THR 24 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 2keoA4 LEU 25 H -0.03 0.17 0.17 -0.55 8.37 8.13 2keoA4 LEU 25 HA -0.06 0.25 0.64 -0.75 4.35 4.43 2keoA4 LEU 25 HB2 -0.04 -0.04 0.15 -0.04 1.64 1.68 2keoA4 LEU 25 HB3 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2keoA4 LEU 25 HG -0.04 0.14 -0.03 -0.04 1.64 1.67 2keoA4 LEU 25 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2keoA4 LEU 25 HD23 -0.06 0.02 -0.23 -0.04 0.89 0.57 2keoA4 VAL 26 H -0.04 0.80 0.21 -0.55 8.24 8.66 2keoA4 VAL 26 HA 0.05 0.05 0.74 -0.75 4.13 4.23 2keoA4 VAL 26 HB 0.03 -0.00 -0.01 -0.04 2.12 2.10 2keoA4 VAL 26 HG13 0.29 0.02 -0.15 -0.04 0.97 1.09 2keoA4 VAL 26 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.67 2keoA4 ARG 27 H 0.04 0.13 0.14 -0.55 8.46 8.22 2keoA4 ARG 27 HA -0.16 0.52 0.71 -0.75 4.34 4.66 2keoA4 ARG 27 HB2 0.03 -0.14 0.10 -0.04 1.90 1.85 2keoA4 ARG 27 HB3 -0.01 -0.09 0.22 -0.04 1.80 1.88 2keoA4 ARG 27 HG2 -0.07 0.11 -0.04 -0.04 1.67 1.64 2keoA4 ARG 27 HG3 -0.02 0.06 0.03 -0.04 1.67 1.70 2keoA4 ARG 27 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 2keoA4 ARG 27 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.19 2keoA4 ILE 28 H 0.07 0.24 0.22 -0.55 8.25 8.23 2keoA4 ILE 28 HA 0.33 0.12 0.44 -0.75 4.18 4.31 2keoA4 ILE 28 HB 0.30 0.04 0.16 -0.04 1.89 2.35 2keoA4 ILE 28 HG12 0.10 0.01 -0.16 -0.04 1.49 1.39 2keoA4 ILE 28 HG13 0.11 0.01 0.05 -0.04 1.21 1.35 2keoA4 ILE 28 HG23 0.08 0.02 0.15 -0.04 0.93 1.13 2keoA4 ILE 28 HD13 0.08 0.02 0.02 -0.04 0.88 0.95 2keoA4 ALA 29 H 0.08 0.11 -0.06 -0.55 8.40 7.98 2keoA4 ALA 29 HA 0.06 0.10 0.29 -0.75 4.34 4.04 2keoA4 ALA 29 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2keoA4 ASP 30 H 0.10 0.06 -0.43 -0.55 8.40 7.57 2keoA4 ASP 30 HA 0.07 0.10 0.31 -0.75 4.63 4.35 2keoA4 ASP 30 HB2 0.17 0.10 0.09 -0.04 2.71 3.03 2keoA4 ASP 30 HB3 0.16 0.08 0.00 -0.04 2.70 2.90 2keoA4 LEU 31 H 0.21 0.39 -0.15 -0.55 8.37 8.27 2keoA4 LEU 31 HA 0.30 0.10 0.45 -0.75 4.35 4.44 2keoA4 LEU 31 HB2 0.35 -0.02 -0.11 -0.04 1.64 1.81 2keoA4 LEU 31 HB3 0.48 0.01 -0.06 -0.04 1.64 2.04 2keoA4 LEU 31 HG 0.22 0.14 0.12 -0.04 1.64 2.08 2keoA4 LEU 31 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 2keoA4 LEU 31 HD23 0.10 -0.02 -0.21 -0.04 0.89 0.71 2keoA4 GLU 32 H 0.12 0.44 -0.15 -0.55 8.60 8.46 2keoA4 GLU 32 HA 0.11 0.06 0.53 -0.75 4.29 4.24 2keoA4 GLU 32 HB2 0.06 0.08 0.14 -0.04 2.09 2.33 2keoA4 GLU 32 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 2keoA4 GLU 32 HG2 0.09 0.26 0.06 -0.04 2.34 2.71 2keoA4 GLU 32 HG3 0.07 -0.06 -0.05 -0.04 2.34 2.26 2keoA4 ASN 33 H 0.04 0.50 -0.11 -0.55 8.53 8.41 2keoA4 ASN 33 HA -0.01 0.04 0.44 -0.75 4.76 4.47 2keoA4 ASN 33 HB2 0.01 0.09 0.14 -0.04 2.88 3.08 2keoA4 ASN 33 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 2keoA4 ASN 33 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.90 2keoA4 ASN 33 HD22 0.02 -0.07 0.01 -0.04 7.74 7.65 2keoA4 HIS 34 H -0.03 0.33 -0.27 -0.55 8.41 7.90 2keoA4 HIS 34 HA -0.28 0.06 0.57 -0.75 4.63 4.23 2keoA4 HIS 34 HB2 -0.67 0.10 0.12 -0.04 3.26 2.78 2keoA4 HIS 34 HB3 -0.90 0.05 0.12 -0.04 3.20 2.42 2keoA4 HIS 34 HD2 -0.37 -0.00 -0.01 -0.04 6.97 6.55 2keoA4 HIS 34 HE1 -0.18 -0.05 -0.08 -0.04 7.75 7.39 2keoA4 ASN 35 H -0.04 0.31 -0.34 -0.55 8.53 7.91 2keoA4 ASN 35 HA -0.01 -0.07 0.11 -0.75 4.76 4.04 2keoA4 ASN 35 HB2 0.27 0.03 0.23 -0.04 2.88 3.36 2keoA4 ASN 35 HB3 0.06 0.28 0.21 -0.04 2.79 3.30 2keoA4 ASN 35 HD21 0.02 0.05 0.04 -0.04 7.03 7.11 2keoA4 ASN 35 HD22 -0.21 -0.03 -0.01 -0.04 7.74 7.45 2keoA4 ASN 36 H -0.06 0.28 -0.19 -0.55 8.53 8.01 2keoA4 ASN 36 HA -0.07 0.06 0.42 -0.75 4.76 4.42 2keoA4 ASN 36 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.87 2keoA4 ASN 36 HB3 -0.05 0.11 0.09 -0.04 2.79 2.90 2keoA4 ASN 36 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 2keoA4 ASN 36 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2keoA4 ASP 37 H -0.18 0.17 -0.44 -0.55 8.40 7.40 2keoA4 ASP 37 HA -0.12 0.03 0.47 -0.75 4.63 4.26 2keoA4 ASP 37 HB2 -0.17 0.03 0.13 -0.04 2.71 2.67 2keoA4 ASP 37 HB3 -0.51 0.11 0.18 -0.04 2.70 2.44 2keoA4 GLY 38 H -0.26 0.15 -0.38 -0.55 8.43 7.39 2keoA4 GLY 38 HA2 -0.10 0.02 0.20 -0.51 4.01 3.62 2keoA4 GLY 38 HA3 -0.12 0.15 0.83 -0.51 4.01 4.35 2keoA4 GLY 39 H -0.29 0.28 0.19 -0.55 8.43 8.07 2keoA4 GLY 39 HA2 0.03 -0.02 0.63 -0.51 4.01 4.13 2keoA4 GLY 39 HA3 -0.22 0.05 0.24 -0.51 4.01 3.56 2keoA4 PHE 40 H 0.21 0.11 0.13 -0.55 8.34 8.23 2keoA4 PHE 40 HA 0.02 0.11 0.53 -0.75 4.62 4.52 2keoA4 PHE 40 HB2 0.02 0.08 0.14 -0.04 3.15 3.34 2keoA4 PHE 40 HB3 0.07 -0.16 0.21 -0.04 3.06 3.13 2keoA4 PHE 40 HD2 0.03 -0.04 0.05 -0.04 7.28 7.28 2keoA4 PHE 40 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 2keoA4 PHE 40 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2keoA4 TRP 41 H 0.18 0.29 0.34 -0.55 7.97 8.23 2keoA4 TRP 41 HA -0.15 0.21 0.98 -0.75 4.62 4.91 2keoA4 TRP 41 HB2 0.01 0.01 0.13 -0.04 3.23 3.34 2keoA4 TRP 41 HB3 -0.07 -0.02 0.01 -0.04 3.23 3.11 2keoA4 TRP 41 HD1 0.07 -0.09 -0.30 -0.04 7.22 6.86 2keoA4 TRP 41 HE1 0.05 -0.03 -0.11 -0.04 10.20 10.07 2keoA4 TRP 41 HE3 -0.04 -0.11 -0.12 -0.04 7.59 7.28 2keoA4 TRP 41 HZ2 -0.37 0.02 -0.06 -0.04 7.44 6.99 2keoA4 TRP 41 HZ3 -0.12 -0.06 -0.16 -0.04 7.13 6.75 2keoA4 TRP 41 HH2 -0.27 0.02 -0.08 -0.04 7.19 6.82 2keoA4 THR 42 H -0.06 0.66 0.28 -0.55 8.28 8.61 2keoA4 THR 42 HA -0.15 0.09 0.69 -0.75 4.39 4.26 2keoA4 THR 42 HB -0.50 0.02 -0.29 -0.04 4.32 3.51 2keoA4 THR 42 HG23 -0.18 0.01 -0.20 -0.04 1.22 0.80 2keoA4 VAL 43 H -0.16 0.15 0.11 -0.55 8.24 7.79 2keoA4 VAL 43 HA -0.19 0.36 0.94 -0.75 4.13 4.48 2keoA4 VAL 43 HB -0.58 0.00 -0.07 -0.04 2.12 1.43 2keoA4 VAL 43 HG13 -0.41 -0.01 0.06 -0.04 0.97 0.57 2keoA4 VAL 43 HG23 -0.54 -0.01 -0.22 -0.04 0.95 0.13 2keoA4 ILE 44 H -0.03 0.80 0.29 -0.55 8.25 8.75 2keoA4 ILE 44 HA -0.02 0.06 0.67 -0.75 4.18 4.13 2keoA4 ILE 44 HB 0.22 0.05 0.03 -0.04 1.89 2.16 2keoA4 ILE 44 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.36 2keoA4 ILE 44 HG13 -0.03 -0.10 -0.66 -0.04 1.21 0.38 2keoA4 ILE 44 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.80 2keoA4 ILE 44 HD13 -0.17 0.00 -0.20 -0.04 0.88 0.47 2keoA4 ASP 45 H -0.00 0.17 0.10 -0.55 8.40 8.12 2keoA4 ASP 45 HA 0.01 0.05 0.30 -0.75 4.63 4.24 2keoA4 ASP 45 HB2 0.04 -0.01 -0.11 -0.04 2.71 2.59 2keoA4 ASP 45 HB3 0.09 0.16 -0.02 -0.04 2.70 2.88 2keoA4 GLY 46 H -0.02 0.01 -0.27 -0.55 8.43 7.61 2keoA4 GLY 46 HA2 0.08 -0.05 0.21 -0.51 4.01 3.74 2keoA4 GLY 46 HA3 0.03 0.13 0.43 -0.51 4.01 4.10 2keoA4 LYS 47 H -0.08 0.26 -0.40 -0.55 8.42 7.65 2keoA4 LYS 47 HA -0.20 0.03 0.97 -0.75 4.32 4.36 2keoA4 LYS 47 HB2 -0.41 0.11 0.05 -0.04 1.87 1.58 2keoA4 LYS 47 HB3 -0.63 0.08 0.04 -0.04 1.79 1.24 2keoA4 LYS 47 HG2 -0.07 0.10 -0.30 -0.04 1.46 1.14 2keoA4 LYS 47 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.28 2keoA4 LYS 47 HD2 -0.19 0.02 -0.00 -0.04 1.69 1.48 2keoA4 LYS 47 HD3 -0.13 0.01 0.08 -0.04 1.68 1.60 2keoA4 LYS 47 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 2keoA4 LYS 47 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.90 2keoA4 VAL 48 H -0.36 0.56 0.13 -0.55 8.24 8.02 2keoA4 VAL 48 HA -0.29 0.21 0.91 -0.75 4.13 4.20 2keoA4 VAL 48 HB -0.44 -0.00 -0.08 -0.04 2.12 1.56 2keoA4 VAL 48 HG13 -0.30 -0.01 -0.18 -0.04 0.97 0.43 2keoA4 VAL 48 HG23 -0.01 -0.03 -0.36 -0.04 0.95 0.51 2keoA4 TYR 49 H -0.19 0.59 0.35 -0.55 8.29 8.49 2keoA4 TYR 49 HA -0.19 0.25 0.92 -0.75 4.56 4.79 2keoA4 TYR 49 HB2 -0.17 -0.03 0.01 -0.04 3.06 2.83 2keoA4 TYR 49 HB3 -0.05 0.01 0.08 -0.04 2.98 2.99 2keoA4 TYR 49 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.86 2keoA4 TYR 49 HE2 -0.06 0.15 -0.03 -0.04 6.85 6.87 2keoA4 ASP 50 H 0.14 0.38 0.27 -0.55 8.40 8.64 2keoA4 ASP 50 HA 0.27 0.23 0.96 -0.75 4.63 5.34 2keoA4 ASP 50 HB2 0.36 -0.19 0.15 -0.04 2.71 2.99 2keoA4 ASP 50 HB3 0.28 0.13 0.09 -0.04 2.70 3.15 2keoA4 ILE 51 H 0.19 0.47 0.34 -0.55 8.25 8.70 2keoA4 ILE 51 HA -0.05 0.18 0.77 -0.75 4.18 4.33 2keoA4 ILE 51 HB 0.16 0.10 0.08 -0.04 1.89 2.19 2keoA4 ILE 51 HG12 -0.30 0.04 -0.41 -0.04 1.49 0.78 2keoA4 ILE 51 HG13 -0.29 -0.02 -0.17 -0.04 1.21 0.69 2keoA4 ILE 51 HG23 0.21 -0.01 -0.08 -0.04 0.93 1.01 2keoA4 ILE 51 HD13 -0.40 0.00 -0.18 -0.04 0.88 0.26 2keoA4 LYS 52 H 0.24 0.11 0.24 -0.55 8.42 8.46 2keoA4 LYS 52 HA 0.18 0.12 0.37 -0.75 4.32 4.23 2keoA4 LYS 52 HB2 0.15 0.14 0.07 -0.04 1.87 2.18 2keoA4 LYS 52 HB3 0.19 -0.08 0.20 -0.04 1.79 2.06 2keoA4 LYS 52 HG2 0.29 -0.11 0.16 -0.04 1.46 1.77 2keoA4 LYS 52 HG3 0.22 0.02 0.07 -0.04 1.46 1.73 2keoA4 LYS 52 HD2 0.19 -0.12 0.15 -0.04 1.69 1.87 2keoA4 LYS 52 HD3 0.29 0.04 0.03 -0.04 1.68 2.01 2keoA4 LYS 52 HE2 0.12 0.10 0.07 -0.04 2.99 3.24 2keoA4 LYS 52 HE3 0.14 -0.05 0.01 -0.04 2.99 3.04 2keoA4 ASP 53 H 0.26 0.06 -0.10 -0.55 8.40 8.08 2keoA4 ASP 53 HA 0.18 0.16 0.45 -0.75 4.63 4.66 2keoA4 ASP 53 HB2 0.21 0.04 0.05 -0.04 2.71 2.96 2keoA4 ASP 53 HB3 0.35 -0.00 -0.02 -0.04 2.70 2.98 2keoA4 PHE 54 H 0.36 -0.03 -0.45 -0.55 8.34 7.66 2keoA4 PHE 54 HA -0.10 0.07 0.34 -0.75 4.62 4.18 2keoA4 PHE 54 HB2 -0.32 0.11 0.00 -0.04 3.15 2.90 2keoA4 PHE 54 HB3 -0.07 0.10 0.09 -0.04 3.06 3.15 2keoA4 PHE 54 HD2 -0.55 -0.01 -0.08 -0.04 7.28 6.60 2keoA4 PHE 54 HE2 -0.26 0.00 -0.05 -0.04 7.38 7.03 2keoA4 PHE 54 HZ -0.35 -0.03 -0.23 -0.04 7.32 6.67 2keoA4 GLN 55 H 0.29 0.54 -0.12 -0.55 8.47 8.64 2keoA4 GLN 55 HA 0.11 0.06 0.26 -0.75 4.36 4.03 2keoA4 GLN 55 HB2 0.12 0.02 0.05 -0.04 2.15 2.29 2keoA4 GLN 55 HB3 0.23 -0.04 0.11 -0.04 2.02 2.28 2keoA4 GLN 55 HG2 0.18 0.20 0.16 -0.04 2.40 2.90 2keoA4 GLN 55 HG3 0.12 0.04 -0.07 -0.04 2.39 2.44 2keoA4 GLN 55 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 2keoA4 GLN 55 HE22 0.09 0.06 0.02 -0.04 7.69 7.82 2keoA4 THR 56 H 0.12 0.20 -0.44 -0.55 8.28 7.61 2keoA4 THR 56 HA 0.06 0.07 0.48 -0.75 4.39 4.24 2keoA4 THR 56 HB 0.10 0.14 0.12 -0.04 4.32 4.65 2keoA4 THR 56 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.18 2keoA4 GLN 57 H 0.07 0.46 -0.16 -0.55 8.47 8.29 2keoA4 GLN 57 HA 0.03 0.06 0.48 -0.75 4.36 4.18 2keoA4 GLN 57 HB2 0.11 0.12 0.11 -0.04 2.15 2.46 2keoA4 GLN 57 HB3 0.07 -0.09 0.08 -0.04 2.02 2.05 2keoA4 GLN 57 HG2 0.06 -0.03 -0.01 -0.04 2.40 2.38 2keoA4 GLN 57 HG3 0.13 0.15 0.05 -0.04 2.39 2.68 2keoA4 GLN 57 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 2keoA4 GLN 57 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2keoA4 SER 58 H -0.07 0.25 -0.45 -0.55 8.46 7.65 2keoA4 SER 58 HA -0.08 -0.06 0.32 -0.75 4.49 3.91 2keoA4 SER 58 HB2 -0.01 0.18 0.03 -0.04 3.95 4.11 2keoA4 SER 58 HB3 -0.01 0.07 -0.04 -0.04 3.93 3.90 2keoA4 LEU 59 H 0.00 0.28 -0.50 -0.55 8.37 7.60 2keoA4 LEU 59 HA 0.01 0.08 0.50 -0.75 4.35 4.19 2keoA4 LEU 59 HB2 0.02 0.18 0.07 -0.04 1.64 1.87 2keoA4 LEU 59 HB3 0.02 -0.08 0.11 -0.04 1.64 1.65 2keoA4 LEU 59 HG 0.03 0.24 0.13 -0.04 1.64 1.99 2keoA4 LEU 59 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 2keoA4 LEU 59 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 2keoA4 THR 60 H 0.00 0.21 -0.67 -0.55 8.28 7.27 2keoA4 THR 60 HA 0.01 0.05 0.62 -0.75 4.39 4.32 2keoA4 THR 60 HB 0.01 0.19 0.04 -0.04 4.32 4.52 2keoA4 THR 60 HG23 0.01 -0.05 -0.15 -0.04 1.22 0.99 2keoA4 GLU 61 H 0.00 0.13 0.13 -0.55 8.60 8.32 2keoA4 GLU 61 HA -0.00 0.15 0.37 -0.75 4.29 4.05 2keoA4 GLU 61 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 2keoA4 GLU 61 HB3 0.00 -0.07 0.14 -0.04 1.99 2.02 2keoA4 GLU 61 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 2keoA4 GLU 61 HG3 -0.00 -0.01 -0.20 -0.04 2.34 2.09 2keoA4 ASN 62 H 0.00 0.06 -0.10 -0.55 8.53 7.95 2keoA4 ASN 62 HA -0.00 0.17 0.48 -0.75 4.76 4.65 2keoA4 ASN 62 HB2 0.00 -0.01 0.07 -0.04 2.88 2.89 2keoA4 ASN 62 HB3 0.00 -0.01 0.12 -0.04 2.79 2.87 2keoA4 ASN 62 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 2keoA4 ASN 62 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2keoA4 SER 63 H -0.00 0.52 -0.77 -0.55 8.46 7.67 2keoA4 SER 63 HA 0.02 0.12 0.77 -0.75 4.49 4.64 2keoA4 SER 63 HB2 -0.01 0.30 0.05 -0.04 3.95 4.26 2keoA4 SER 63 HB3 -0.00 -0.22 0.06 -0.04 3.93 3.73 2keoA4 ILE 64 H 0.03 0.22 0.12 -0.55 8.25 8.07 2keoA4 ILE 64 HA 0.01 0.13 0.55 -0.75 4.18 4.12 2keoA4 ILE 64 HB 0.13 0.01 0.04 -0.04 1.89 2.03 2keoA4 ILE 64 HG12 0.08 -0.02 0.12 -0.04 1.49 1.63 2keoA4 ILE 64 HG13 0.10 0.02 -0.09 -0.04 1.21 1.20 2keoA4 ILE 64 HG23 0.05 0.04 0.02 -0.04 0.93 1.00 2keoA4 ILE 64 HD13 0.13 0.02 0.06 -0.04 0.88 1.05 2keoA4 LEU 65 H 0.02 0.09 -0.28 -0.55 8.37 7.65 2keoA4 LEU 65 HA 0.32 0.08 0.37 -0.75 4.35 4.37 2keoA4 LEU 65 HB2 -0.14 0.16 -0.16 -0.04 1.64 1.46 2keoA4 LEU 65 HB3 -0.35 0.01 -0.02 -0.04 1.64 1.24 2keoA4 LEU 65 HG -0.10 -0.08 -0.03 -0.04 1.64 1.38 2keoA4 LEU 65 HD13 -0.79 -0.00 -0.12 -0.04 0.93 -0.02 2keoA4 LEU 65 HD23 -0.23 -0.00 -0.13 -0.04 0.89 0.48 2keoA4 ALA 66 H -0.01 0.26 -0.55 -0.55 8.40 7.56 2keoA4 ALA 66 HA -0.00 0.26 0.56 -0.75 4.34 4.41 2keoA4 ALA 66 HB3 -0.01 0.10 0.14 -0.04 1.41 1.60 2keoA4 GLN 67 H -0.11 0.23 -0.26 -0.55 8.47 7.79 2keoA4 GLN 67 HA -0.11 0.15 0.70 -0.75 4.36 4.35 2keoA4 GLN 67 HB2 -0.24 -0.02 0.09 -0.04 2.15 1.93 2keoA4 GLN 67 HB3 -0.19 -0.01 0.11 -0.04 2.02 1.89 2keoA4 GLN 67 HG2 -0.70 0.32 0.13 -0.04 2.40 2.11 2keoA4 GLN 67 HG3 -1.10 -0.03 -0.25 -0.04 2.39 0.97 2keoA4 GLN 67 HE21 -0.20 -0.06 -0.03 -0.04 6.97 6.64 2keoA4 GLN 67 HE22 -1.04 -0.00 -0.07 -0.04 7.69 6.54 2keoA4 PHE 68 H -0.06 0.08 -0.37 -0.55 8.34 7.44 2keoA4 PHE 68 HA 0.02 0.08 0.49 -0.75 4.62 4.46 2keoA4 PHE 68 HB2 0.01 0.10 0.04 -0.04 3.15 3.26 2keoA4 PHE 68 HB3 0.08 -0.10 0.06 -0.04 3.06 3.07 2keoA4 PHE 68 HD2 0.02 -0.04 -0.05 -0.04 7.28 7.16 2keoA4 PHE 68 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.26 2keoA4 PHE 68 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.20 2keoA4 ALA 69 H 0.05 0.09 -0.73 -0.55 8.40 7.25 2keoA4 ALA 69 HA 0.07 -0.01 0.52 -0.75 4.34 4.16 2keoA4 ALA 69 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 2keoA4 GLY 70 H 0.06 0.16 0.14 -0.55 8.43 8.25 2keoA4 GLY 70 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 2keoA4 GLY 70 HA3 0.04 0.17 0.69 -0.51 4.01 4.39 2keoA4 GLU 71 H 0.09 0.38 -0.38 -0.55 8.60 8.14 2keoA4 GLU 71 HA 0.06 0.06 0.63 -0.75 4.29 4.29 2keoA4 GLU 71 HB2 0.12 0.04 -0.05 -0.04 2.09 2.16 2keoA4 GLU 71 HB3 0.17 0.19 0.03 -0.04 1.99 2.33 2keoA4 GLU 71 HG2 0.13 0.00 -0.05 -0.04 2.34 2.38 2keoA4 GLU 71 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 2keoA4 ASP 72 H 0.04 0.10 0.13 -0.55 8.40 8.12 2keoA4 ASP 72 HA 0.04 0.18 0.54 -0.75 4.63 4.65 2keoA4 ASP 72 HB2 0.02 0.11 0.15 -0.04 2.71 2.95 2keoA4 ASP 72 HB3 0.01 -0.08 0.16 -0.04 2.70 2.75 2keoA4 PRO 73 HA 0.16 0.17 0.24 -0.51 4.44 4.50 2keoA4 PRO 73 HB2 -0.06 0.01 0.01 -0.04 2.28 2.20 2keoA4 PRO 73 HB3 0.22 0.10 0.11 -0.04 2.02 2.41 2keoA4 PRO 73 HG2 0.07 -0.05 0.09 -0.04 2.03 2.10 2keoA4 PRO 73 HG3 0.11 0.10 0.08 -0.04 2.03 2.28 2keoA4 PRO 73 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 2keoA4 PRO 73 HD3 0.08 0.28 0.24 -0.04 3.65 4.21 2keoA4 VAL 74 H -0.05 0.14 -0.17 -0.55 8.24 7.60 2keoA4 VAL 74 HA -0.29 0.15 0.45 -0.75 4.13 3.68 2keoA4 VAL 74 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 2keoA4 VAL 74 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 2keoA4 VAL 74 HG23 0.09 0.02 -0.02 -0.04 0.95 0.99 2keoA4 VAL 75 H -0.07 0.08 -0.16 -0.55 8.24 7.54 2keoA4 VAL 75 HA -0.08 0.07 0.38 -0.75 4.13 3.75 2keoA4 VAL 75 HB -0.02 0.10 0.09 -0.04 2.12 2.25 2keoA4 VAL 75 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 2keoA4 VAL 75 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2keoA4 ALA 76 H -0.12 0.44 -0.28 -0.55 8.40 7.90 2keoA4 ALA 76 HA -0.38 0.05 0.35 -0.75 4.34 3.62 2keoA4 ALA 76 HB3 -0.11 0.05 -0.02 -0.04 1.41 1.28 2keoA4 LEU 77 H -0.41 0.31 -0.37 -0.55 8.37 7.36 2keoA4 LEU 77 HA -0.32 0.06 0.43 -0.75 4.35 3.76 2keoA4 LEU 77 HB2 -1.21 0.10 0.14 -0.04 1.64 0.63 2keoA4 LEU 77 HB3 -0.50 0.06 0.17 -0.04 1.64 1.34 2keoA4 LEU 77 HG -0.46 -0.03 -0.14 -0.04 1.64 0.98 2keoA4 LEU 77 HD13 -0.46 -0.01 0.04 -0.04 0.93 0.46 2keoA4 LEU 77 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.36 2keoA4 GLU 78 H -0.23 0.51 -0.14 -0.55 8.60 8.19 2keoA4 GLU 78 HA -0.13 0.02 0.43 -0.75 4.29 3.86 2keoA4 GLU 78 HB2 -0.10 0.10 0.15 -0.04 2.09 2.20 2keoA4 GLU 78 HB3 -0.06 -0.02 0.01 -0.04 1.99 1.87 2keoA4 GLU 78 HG2 -0.09 -0.05 0.02 -0.04 2.34 2.18 2keoA4 GLU 78 HG3 -0.13 0.23 0.04 -0.04 2.34 2.44 2keoA4 ALA 79 H -0.15 0.50 -0.18 -0.55 8.40 8.03 2keoA4 ALA 79 HA 0.00 0.02 0.39 -0.75 4.34 4.00 2keoA4 ALA 79 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 2keoA4 ALA 80 H -0.22 0.26 -0.51 -0.55 8.40 7.39 2keoA4 ALA 80 HA 0.17 -0.03 0.33 -0.75 4.34 4.06 2keoA4 ALA 80 HB3 -0.13 0.11 0.09 -0.04 1.41 1.44 2keoA4 LEU 81 H -0.09 0.45 -0.17 -0.55 8.37 8.01 2keoA4 LEU 81 HA -0.01 0.02 0.43 -0.75 4.35 4.04 2keoA4 LEU 81 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 2keoA4 LEU 81 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 2keoA4 LEU 81 HG -0.06 -0.04 -0.07 -0.04 1.64 1.44 2keoA4 LEU 81 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2keoA4 LEU 81 HD23 -0.51 -0.01 -0.02 -0.04 0.89 0.31 2keoA4 GLN 82 H 0.04 0.25 -0.56 -0.55 8.47 7.64 2keoA4 GLN 82 HA 0.06 0.05 0.50 -0.75 4.36 4.22 2keoA4 GLN 82 HB2 0.06 0.15 0.08 -0.04 2.15 2.40 2keoA4 GLN 82 HB3 0.06 -0.07 0.10 -0.04 2.02 2.06 2keoA4 GLN 82 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.31 2keoA4 GLN 82 HG3 0.01 0.20 0.02 -0.04 2.39 2.57 2keoA4 GLN 82 HE21 -0.01 0.20 -0.45 -0.04 6.97 6.66 2keoA4 GLN 82 HE22 -0.00 -0.07 -0.13 -0.04 7.69 7.45 2keoA4 PHE 83 H 0.18 0.36 -0.49 -0.55 8.34 7.84 2keoA4 PHE 83 HA 0.03 0.11 0.87 -0.75 4.62 4.88 2keoA4 PHE 83 HB2 0.07 0.09 -0.06 -0.04 3.15 3.21 2keoA4 PHE 83 HB3 0.10 0.04 0.11 -0.04 3.06 3.26 2keoA4 PHE 83 HD2 0.05 0.06 0.05 -0.04 7.28 7.40 2keoA4 PHE 83 HE2 0.01 0.04 0.01 -0.04 7.38 7.40 2keoA4 PHE 83 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 2keoA4 GLU 84 H -0.19 0.20 0.12 -0.55 8.60 8.19 2keoA4 GLU 84 HA -0.08 0.13 0.20 -0.75 4.29 3.78 2keoA4 GLU 84 HB2 -0.12 0.04 0.03 -0.04 2.09 2.00 2keoA4 GLU 84 HB3 -0.08 0.08 0.10 -0.04 1.99 2.06 2keoA4 GLU 84 HG2 -0.32 -0.04 0.15 -0.04 2.34 2.09 2keoA4 GLU 84 HG3 -0.33 -0.01 0.02 -0.04 2.34 1.98 2keoA4 ASP 85 H -0.96 0.11 -0.08 -0.55 8.40 6.93 2keoA4 ASP 85 HA -0.20 0.09 0.44 -0.75 4.63 4.20 2keoA4 ASP 85 HB2 -0.63 0.00 0.05 -0.04 2.71 2.09 2keoA4 ASP 85 HB3 -0.12 0.04 0.03 -0.04 2.70 2.60 2keoA4 THR 86 H -0.18 0.24 -0.29 -0.55 8.28 7.49 2keoA4 THR 86 HA 0.10 0.06 0.62 -0.75 4.39 4.41 2keoA4 THR 86 HB 0.32 -0.04 0.11 -0.04 4.32 4.66 2keoA4 THR 86 HG23 0.36 -0.03 -0.06 -0.04 1.22 1.46 2keoA4 ARG 87 H -0.02 0.22 -0.19 -0.55 8.46 7.92 2keoA4 ARG 87 HA 0.03 0.07 0.46 -0.75 4.34 4.15 2keoA4 ARG 87 HB2 0.06 -0.06 0.07 -0.04 1.90 1.93 2keoA4 ARG 87 HB3 0.03 0.22 -0.00 -0.04 1.80 2.02 2keoA4 ARG 87 HG2 -0.01 0.11 0.10 -0.04 1.67 1.83 2keoA4 ARG 87 HG3 0.10 -0.06 -0.32 -0.04 1.67 1.35 2keoA4 ARG 87 HD2 0.08 0.01 -0.05 -0.04 3.22 3.23 2keoA4 ARG 87 HD3 0.03 0.01 -0.13 -0.04 3.22 3.10 2keoA4 GLU 88 H -0.01 0.27 -0.13 -0.55 8.60 8.18 2keoA4 GLU 88 HA -0.24 0.11 0.35 -0.75 4.29 3.75 2keoA4 GLU 88 HB2 -0.09 0.08 0.09 -0.04 2.09 2.14 2keoA4 GLU 88 HB3 -0.19 -0.00 0.06 -0.04 1.99 1.81 2keoA4 GLU 88 HG2 -0.09 0.21 0.12 -0.04 2.34 2.54 2keoA4 GLU 88 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.19 2keoA4 SER 89 H 0.07 0.19 -0.29 -0.55 8.46 7.88 2keoA4 SER 89 HA 0.07 0.14 0.58 -0.75 4.49 4.53 2keoA4 SER 89 HB2 0.10 0.04 0.09 -0.04 3.95 4.14 2keoA4 SER 89 HB3 0.20 0.10 -0.01 -0.04 3.93 4.18 2keoA4 MET 90 H 0.20 0.28 -0.57 -0.55 8.47 7.84 2keoA4 MET 90 HA 0.53 -0.03 0.42 -0.75 4.52 4.68 2keoA4 MET 90 HB2 0.04 0.28 0.08 -0.04 2.15 2.50 2keoA4 MET 90 HB3 -0.38 -0.06 0.09 -0.04 2.03 1.64 2keoA4 MET 90 HG2 0.04 0.12 0.09 -0.04 2.63 2.83 2keoA4 MET 90 HG3 -0.23 0.01 0.02 -0.04 2.56 2.32 2keoA4 MET 90 HE3 0.04 0.03 -0.01 -0.04 2.10 2.12 2keoA4 HIS 91 H 0.37 0.23 -0.58 -0.55 8.41 7.89 2keoA4 HIS 91 HA 0.09 0.09 0.58 -0.75 4.63 4.64 2keoA4 HIS 91 HB2 0.03 0.23 0.07 -0.04 3.26 3.55 2keoA4 HIS 91 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 2keoA4 HIS 91 HD2 0.01 -0.01 0.03 -0.04 6.97 6.95 2keoA4 HIS 91 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 2keoA4 ALA 92 H 0.12 0.31 -0.37 -0.55 8.40 7.90 2keoA4 ALA 92 HA -0.05 0.16 0.72 -0.75 4.34 4.42 2keoA4 ALA 92 HB3 -0.24 0.03 0.09 -0.04 1.41 1.25 2keoA4 PHE 93 H 0.18 0.10 -0.07 -0.55 8.34 8.01 2keoA4 PHE 93 HA 0.08 0.06 0.39 -0.75 4.62 4.40 2keoA4 PHE 93 HB2 0.14 0.06 0.12 -0.04 3.15 3.44 2keoA4 PHE 93 HB3 0.15 -0.12 0.16 -0.04 3.06 3.21 2keoA4 PHE 93 HD2 0.12 -0.06 -0.16 -0.04 7.28 7.14 2keoA4 PHE 93 HE2 0.06 -0.03 -0.26 -0.04 7.38 7.10 2keoA4 PHE 93 HZ -0.04 0.02 -0.06 -0.04 7.32 7.20 2keoA4 CYS 94 H 0.19 0.20 -0.42 -0.55 8.50 7.92 2keoA4 CYS 94 HA -0.23 0.07 0.64 -0.75 4.58 4.30 2keoA4 CYS 94 HB2 -0.25 -0.01 0.06 -0.04 2.97 2.73 2keoA4 CYS 94 HB3 0.01 0.07 0.12 -0.04 2.97 3.13 2keoA4 VAL 95 H -0.37 0.34 0.44 -0.55 8.24 8.10 2keoA4 VAL 95 HA -0.22 0.11 0.54 -0.75 4.13 3.80 2keoA4 VAL 95 HB -0.65 -0.04 0.05 -0.04 2.12 1.44 2keoA4 VAL 95 HG13 -0.30 0.02 -0.03 -0.04 0.97 0.62 2keoA4 VAL 95 HG23 -1.73 0.02 -0.25 -0.04 0.95 -1.05 2keoA4 GLY 96 H -0.38 0.35 0.01 -0.55 8.43 7.86 2keoA4 GLY 96 HA2 -0.18 0.03 0.24 -0.51 4.01 3.59 2keoA4 GLY 96 HA3 -0.22 0.09 0.55 -0.51 4.01 3.91 2keoA4 GLN 97 H -0.12 0.49 0.30 -0.55 8.47 8.59 2keoA4 GLN 97 HA -0.14 0.07 1.01 -0.75 4.36 4.55 2keoA4 GLN 97 HB2 -0.09 -0.04 0.09 -0.04 2.15 2.06 2keoA4 GLN 97 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 2keoA4 GLN 97 HG2 -0.04 0.24 0.08 -0.04 2.40 2.64 2keoA4 GLN 97 HG3 -0.06 0.10 0.21 -0.04 2.39 2.61 2keoA4 GLN 97 HE21 -0.05 0.06 -0.07 -0.04 6.97 6.87 2keoA4 GLN 97 HE22 -0.04 -0.05 -0.03 -0.04 7.69 7.53 2keoA4 TYR 98 H 0.02 0.53 0.13 -0.55 8.29 8.43 2keoA4 TYR 98 HA -0.07 0.26 0.65 -0.75 4.56 4.64 2keoA4 TYR 98 HB2 -0.10 -0.05 -0.32 -0.04 3.06 2.55 2keoA4 TYR 98 HB3 -0.07 0.00 -0.19 -0.04 2.98 2.69 2keoA4 TYR 98 HD2 -0.02 0.07 -0.17 -0.04 7.15 6.99 2keoA4 TYR 98 HE2 0.01 -0.05 -0.19 -0.04 6.85 6.57 2keoA4 LEU 99 H -0.64 0.56 0.10 -0.55 8.37 7.85 2keoA4 LEU 99 HA -0.30 0.09 0.46 -0.75 4.35 3.84 2keoA4 LEU 99 HB2 -0.14 0.11 -0.23 -0.04 1.64 1.34 2keoA4 LEU 99 HB3 -0.18 -0.06 -0.21 -0.04 1.64 1.15 2keoA4 LEU 99 HG -0.09 0.02 -0.10 -0.04 1.64 1.44 2keoA4 LEU 99 HD13 -0.11 -0.00 -0.37 -0.04 0.93 0.41 2keoA4 LEU 99 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2keoA4 GLU 100 H -0.31 0.20 0.05 -0.55 8.60 7.99 2keoA4 GLU 100 HA -0.26 0.07 0.70 -0.75 4.29 4.05 2keoA4 GLU 100 HB2 -0.07 0.01 0.17 -0.04 2.09 2.17 2keoA4 GLU 100 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.99 2keoA4 GLU 100 HG2 0.17 0.02 0.04 -0.04 2.34 2.53 2keoA4 GLU 100 HG3 0.01 0.00 0.02 -0.04 2.34 2.32 2keoA4 PRO 101 HA -0.05 0.13 0.41 -0.51 4.44 4.42 2keoA4 PRO 101 HB2 -0.01 0.12 0.02 -0.04 2.28 2.37 2keoA4 PRO 101 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 2keoA4 PRO 101 HG2 0.00 0.05 0.15 -0.04 2.03 2.19 2keoA4 PRO 101 HG3 0.01 -0.01 0.16 -0.04 2.03 2.15 2keoA4 PRO 101 HD2 -0.03 0.07 0.36 -0.04 3.68 4.04 2keoA4 PRO 101 HD3 -0.07 0.03 0.34 -0.04 3.65 3.91 2keoA4 ASP 102 H -0.02 -0.01 -0.26 -0.55 8.40 7.56 2keoA4 ASP 102 HA -0.01 0.20 0.48 -0.75 4.63 4.54 2keoA4 ASP 102 HB2 0.00 -0.02 0.04 -0.04 2.71 2.70 2keoA4 ASP 102 HB3 -0.00 -0.07 0.00 -0.04 2.70 2.59 2keoA4 GLN 103 H -0.04 -0.06 -0.30 -0.55 8.47 7.53 2keoA4 GLN 103 HA -0.02 0.07 0.34 -0.75 4.36 4.00 2keoA4 GLN 103 HB2 -0.03 -0.12 0.10 -0.04 2.15 2.06 2keoA4 GLN 103 HB3 -0.07 0.10 0.10 -0.04 2.02 2.10 2keoA4 GLN 103 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.29 2keoA4 GLN 103 HG3 -0.04 0.05 -0.10 -0.04 2.39 2.27 2keoA4 GLN 103 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2keoA4 GLN 103 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 2keoA4 GLU 104 H -0.05 0.21 -0.40 -0.55 8.60 7.82 2keoA4 GLU 104 HA -0.03 0.05 0.66 -0.75 4.29 4.21 2keoA4 GLU 104 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.98 2keoA4 GLU 104 HB3 -0.03 0.16 0.17 -0.04 1.99 2.24 2keoA4 GLU 104 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 2keoA4 GLU 104 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.17 2keoA4 GLY 105 H -0.02 0.34 0.17 -0.55 8.43 8.38 2keoA4 GLY 105 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 2keoA4 GLY 105 HA3 -0.01 0.11 0.34 -0.51 4.01 3.94 2keoA4 VAL 106 H -0.01 0.09 0.12 -0.55 8.24 7.90 2keoA4 VAL 106 HA -0.01 0.06 0.52 -0.75 4.13 3.94 2keoA4 VAL 106 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 2keoA4 VAL 106 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 2keoA4 VAL 106 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2keoA4 THR 107 H -0.01 0.14 0.17 -0.55 8.28 8.04 2keoA4 THR 107 HA -0.00 0.15 0.84 -0.75 4.39 4.62 2keoA4 THR 107 HB -0.01 0.06 0.05 -0.04 4.32 4.38 2keoA4 THR 107 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.21 2keoA4 ILE 108 H -0.00 0.16 0.05 -0.55 8.25 7.91 2keoA4 ILE 108 HA -0.00 0.18 0.70 -0.75 4.18 4.30 2keoA4 ILE 108 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 2keoA4 ILE 108 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.41 2keoA4 ILE 108 HG13 -0.00 -0.01 -0.10 -0.04 1.21 1.06 2keoA4 ILE 108 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2keoA4 ILE 108 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81 2keoA4 PRO 109 HA -0.00 0.05 0.50 -0.51 4.44 4.48 2keoA4 PRO 109 HB2 -0.00 -0.02 0.14 -0.04 2.28 2.36 2keoA4 PRO 109 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 2keoA4 PRO 109 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 2keoA4 PRO 109 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2keoA4 PRO 109 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2keoA4 PRO 109 HD3 -0.00 0.36 0.29 -0.04 3.65 4.25 2keoA4 ASP 110 H -0.00 0.22 0.15 -0.55 8.40 8.21 2keoA4 ASP 110 HA -0.00 0.03 0.50 -0.75 4.63 4.41 2keoA4 ASP 110 HB2 -0.00 0.06 0.10 -0.04 2.71 2.83 2keoA4 ASP 110 HB3 -0.00 0.01 0.19 -0.04 2.70 2.86 2keoA4 LEU 111 H -0.00 0.37 0.22 -0.55 8.37 8.41 2keoA4 LEU 111 HA -0.00 0.09 0.50 -0.75 4.35 4.19 2keoA4 LEU 111 HB2 -0.00 0.05 0.07 -0.04 1.64 1.71 2keoA4 LEU 111 HB3 -0.00 0.04 0.10 -0.04 1.64 1.73 2keoA4 LEU 111 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2keoA4 LEU 111 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2keoA4 LEU 111 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 2keoA4 GLY 112 H 0.00 0.07 -0.10 -0.55 8.43 7.85 2keoA4 GLY 112 HA2 0.00 0.04 0.10 -0.51 4.01 3.64 2keoA4 GLY 112 HA3 0.00 0.25 0.58 -0.51 4.01 4.33