============================================================================= 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 -7.026 -18.155 6.788 -99.200 -91.000 PHE 20 1.000 -13.949 -21.935 0.371 -99.200 -91.000 TRP 21 1.040 -7.443 -16.949 3.114 -99.200 -91.000 TRP6 21 1.020 -5.176 -16.773 3.731 -99.200 -91.000 TYR 29 0.840 -9.500 -11.429 -4.579 -99.200 -91.000 PHE 34 1.000 -18.695 -12.737 -2.043 -99.200 -91.000 PHE 48 1.000 -22.207 -9.467 -7.294 -99.200 -91.000 PHE 63 1.000 -20.437 -3.025 -12.496 -99.200 -91.000 HIS 71 0.900 -7.566 -2.153 -2.816 -99.200 -91.000 PHE 73 1.000 -15.091 -8.911 0.717 -99.200 -91.000 TYR 78 0.840 -1.777 -19.436 -5.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2keoA18 GLU 21 H -0.00 0.19 -0.04 -0.55 8.60 8.20 2keoA18 GLU 21 HA -0.00 -0.00 0.14 -0.75 4.29 3.67 2keoA18 GLU 21 HB2 -0.00 -0.00 0.03 -0.04 2.09 2.08 2keoA18 GLU 21 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.90 2keoA18 GLU 21 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.14 2keoA18 GLU 21 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2keoA18 LYS 22 H -0.01 0.16 0.04 -0.55 8.42 8.05 2keoA18 LYS 22 HA -0.01 0.00 0.35 -0.75 4.32 3.90 2keoA18 LYS 22 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.96 2keoA18 LYS 22 HB3 -0.01 0.05 0.02 -0.04 1.79 1.82 2keoA18 LYS 22 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2keoA18 LYS 22 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 2keoA18 LYS 22 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2keoA18 LYS 22 HD3 -0.00 0.00 0.01 -0.04 1.68 1.64 2keoA18 LYS 22 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2keoA18 LYS 22 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2keoA18 VAL 23 H -0.02 0.09 0.25 -0.55 8.24 8.01 2keoA18 VAL 23 HA -0.04 0.08 0.43 -0.75 4.13 3.84 2keoA18 VAL 23 HB -0.05 0.11 0.11 -0.04 2.12 2.25 2keoA18 VAL 23 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 2keoA18 VAL 23 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.77 2keoA18 THR 24 H -0.06 0.18 0.16 -0.55 8.28 8.01 2keoA18 THR 24 HA -0.02 0.07 0.59 -0.75 4.39 4.28 2keoA18 THR 24 HB -0.09 0.03 0.29 -0.04 4.32 4.51 2keoA18 THR 24 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2keoA18 LEU 25 H -0.03 0.20 0.16 -0.55 8.37 8.15 2keoA18 LEU 25 HA -0.06 0.36 0.75 -0.75 4.35 4.64 2keoA18 LEU 25 HB2 -0.03 -0.04 0.16 -0.04 1.64 1.68 2keoA18 LEU 25 HB3 -0.06 -0.03 -0.05 -0.04 1.64 1.47 2keoA18 LEU 25 HG -0.04 0.10 -0.02 -0.04 1.64 1.63 2keoA18 LEU 25 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2keoA18 LEU 25 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 2keoA18 VAL 26 H -0.06 0.69 0.22 -0.55 8.24 8.53 2keoA18 VAL 26 HA 0.04 0.04 0.49 -0.75 4.13 3.95 2keoA18 VAL 26 HB -0.02 -0.06 -0.10 -0.04 2.12 1.90 2keoA18 VAL 26 HG13 0.18 0.03 -0.20 -0.04 0.97 0.94 2keoA18 VAL 26 HG23 -0.26 0.07 -0.17 -0.04 0.95 0.55 2keoA18 ARG 27 H 0.06 0.12 0.18 -0.55 8.46 8.25 2keoA18 ARG 27 HA -0.11 0.36 0.51 -0.75 4.34 4.36 2keoA18 ARG 27 HB2 0.05 -0.11 0.10 -0.04 1.90 1.89 2keoA18 ARG 27 HB3 0.00 -0.08 0.15 -0.04 1.80 1.82 2keoA18 ARG 27 HG2 -0.02 0.05 0.01 -0.04 1.67 1.66 2keoA18 ARG 27 HG3 -0.00 0.11 0.06 -0.04 1.67 1.79 2keoA18 ARG 27 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2keoA18 ARG 27 HD3 0.01 0.08 0.02 -0.04 3.22 3.29 2keoA18 ILE 28 H -0.02 0.19 0.24 -0.55 8.25 8.11 2keoA18 ILE 28 HA 0.37 0.15 0.39 -0.75 4.18 4.33 2keoA18 ILE 28 HB 0.15 0.04 0.17 -0.04 1.89 2.20 2keoA18 ILE 28 HG12 0.10 0.01 -0.14 -0.04 1.49 1.42 2keoA18 ILE 28 HG13 0.20 0.02 0.06 -0.04 1.21 1.45 2keoA18 ILE 28 HG23 0.04 0.01 0.13 -0.04 0.93 1.07 2keoA18 ILE 28 HD13 0.09 0.01 0.02 -0.04 0.88 0.96 2keoA18 ALA 29 H 0.05 0.11 0.01 -0.55 8.40 8.02 2keoA18 ALA 29 HA 0.04 0.13 0.46 -0.75 4.34 4.22 2keoA18 ALA 29 HB3 0.02 0.04 0.07 -0.04 1.41 1.51 2keoA18 ASP 30 H 0.10 0.05 -0.57 -0.55 8.40 7.43 2keoA18 ASP 30 HA 0.08 0.06 0.22 -0.75 4.63 4.24 2keoA18 ASP 30 HB2 0.11 -0.12 0.09 -0.04 2.71 2.75 2keoA18 ASP 30 HB3 0.24 0.23 0.01 -0.04 2.70 3.14 2keoA18 LEU 31 H 0.22 0.32 -0.32 -0.55 8.37 8.05 2keoA18 LEU 31 HA 0.50 0.05 0.42 -0.75 4.35 4.56 2keoA18 LEU 31 HB2 0.14 0.15 0.10 -0.04 1.64 1.99 2keoA18 LEU 31 HB3 0.14 0.14 -0.03 -0.04 1.64 1.84 2keoA18 LEU 31 HG 0.29 -0.05 -0.19 -0.04 1.64 1.65 2keoA18 LEU 31 HD13 0.31 -0.03 -0.11 -0.04 0.93 1.06 2keoA18 LEU 31 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 2keoA18 GLU 32 H 0.06 0.24 -0.25 -0.55 8.60 8.10 2keoA18 GLU 32 HA -0.07 0.05 0.30 -0.75 4.29 3.81 2keoA18 GLU 32 HB2 -0.00 0.10 0.17 -0.04 2.09 2.31 2keoA18 GLU 32 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 2keoA18 GLU 32 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 2keoA18 GLU 32 HG3 0.03 0.13 0.17 -0.04 2.34 2.64 2keoA18 ASN 33 H -0.01 0.50 -0.04 -0.55 8.53 8.43 2keoA18 ASN 33 HA -0.06 0.07 0.46 -0.75 4.76 4.48 2keoA18 ASN 33 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 2keoA18 ASN 33 HB3 -0.05 0.02 -0.00 -0.04 2.79 2.72 2keoA18 ASN 33 HD21 0.01 0.16 -0.22 -0.04 7.03 6.95 2keoA18 ASN 33 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 2keoA18 HIS 34 H -0.09 0.45 -0.12 -0.55 8.41 8.11 2keoA18 HIS 34 HA -0.34 0.04 0.49 -0.75 4.63 4.07 2keoA18 HIS 34 HB2 -0.82 0.04 0.14 -0.04 3.26 2.58 2keoA18 HIS 34 HB3 -0.99 0.09 0.15 -0.04 3.20 2.41 2keoA18 HIS 34 HD2 -0.50 -0.00 0.01 -0.04 6.97 6.43 2keoA18 HIS 34 HE1 -0.17 -0.08 -0.07 -0.04 7.75 7.39 2keoA18 ASN 35 H -0.16 0.37 -0.24 -0.55 8.53 7.96 2keoA18 ASN 35 HA -0.16 -0.04 0.21 -0.75 4.76 4.02 2keoA18 ASN 35 HB2 -0.24 -0.05 0.19 -0.04 2.88 2.74 2keoA18 ASN 35 HB3 -0.17 0.19 0.22 -0.04 2.79 2.98 2keoA18 ASN 35 HD21 -0.14 0.12 -0.14 -0.04 7.03 6.83 2keoA18 ASN 35 HD22 -0.14 -0.04 -0.11 -0.04 7.74 7.42 2keoA18 ASN 36 H -0.13 0.42 -0.14 -0.55 8.53 8.13 2keoA18 ASN 36 HA -0.08 0.03 0.40 -0.75 4.76 4.35 2keoA18 ASN 36 HB2 -0.07 0.01 0.14 -0.04 2.88 2.93 2keoA18 ASN 36 HB3 -0.08 0.11 0.15 -0.04 2.79 2.93 2keoA18 ASN 36 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.92 2keoA18 ASN 36 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.62 2keoA18 ASP 37 H -0.19 0.27 -0.38 -0.55 8.40 7.55 2keoA18 ASP 37 HA -0.12 0.03 0.46 -0.75 4.63 4.24 2keoA18 ASP 37 HB2 -0.21 0.01 0.12 -0.04 2.71 2.59 2keoA18 ASP 37 HB3 -0.44 0.18 0.16 -0.04 2.70 2.56 2keoA18 GLY 38 H -0.22 0.12 -0.32 -0.55 8.43 7.46 2keoA18 GLY 38 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 2keoA18 GLY 38 HA3 -0.09 0.14 0.80 -0.51 4.01 4.35 2keoA18 GLY 39 H -0.27 0.34 0.25 -0.55 8.43 8.20 2keoA18 GLY 39 HA2 0.05 0.03 0.84 -0.51 4.01 4.41 2keoA18 GLY 39 HA3 -0.25 0.05 0.24 -0.51 4.01 3.54 2keoA18 PHE 40 H 0.25 0.06 0.12 -0.55 8.34 8.22 2keoA18 PHE 40 HA 0.07 0.13 0.34 -0.75 4.62 4.40 2keoA18 PHE 40 HB2 0.03 0.11 0.11 -0.04 3.15 3.36 2keoA18 PHE 40 HB3 0.07 -0.31 0.25 -0.04 3.06 3.03 2keoA18 PHE 40 HD2 0.04 -0.01 -0.26 -0.04 7.28 7.02 2keoA18 PHE 40 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 2keoA18 PHE 40 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 2keoA18 TRP 41 H 0.13 0.28 0.33 -0.55 7.97 8.17 2keoA18 TRP 41 HA 0.13 0.29 1.00 -0.75 4.62 5.28 2keoA18 TRP 41 HB2 0.03 0.07 0.23 -0.04 3.23 3.52 2keoA18 TRP 41 HB3 0.01 -0.04 -0.05 -0.04 3.23 3.12 2keoA18 TRP 41 HD1 0.13 -0.05 -0.40 -0.04 7.22 6.86 2keoA18 TRP 41 HE1 -0.07 -0.02 -0.14 -0.04 10.20 9.93 2keoA18 TRP 41 HE3 -0.04 -0.10 -0.26 -0.04 7.59 7.15 2keoA18 TRP 41 HZ2 -0.40 0.04 -0.07 -0.04 7.44 6.96 2keoA18 TRP 41 HZ3 -0.09 -0.08 -0.16 -0.04 7.13 6.77 2keoA18 TRP 41 HH2 -0.20 0.02 -0.08 -0.04 7.19 6.89 2keoA18 THR 42 H 0.21 0.69 0.33 -0.55 8.28 8.96 2keoA18 THR 42 HA 0.10 0.12 0.77 -0.75 4.39 4.63 2keoA18 THR 42 HB 0.31 -0.01 -0.13 -0.04 4.32 4.46 2keoA18 THR 42 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 2keoA18 VAL 43 H -0.06 0.16 0.11 -0.55 8.24 7.90 2keoA18 VAL 43 HA -0.11 0.37 1.04 -0.75 4.13 4.67 2keoA18 VAL 43 HB -0.66 0.01 -0.03 -0.04 2.12 1.39 2keoA18 VAL 43 HG13 -0.37 -0.01 0.09 -0.04 0.97 0.64 2keoA18 VAL 43 HG23 -0.54 0.00 -0.20 -0.04 0.95 0.17 2keoA18 ILE 44 H 0.11 0.59 0.18 -0.55 8.25 8.59 2keoA18 ILE 44 HA -0.01 0.10 0.85 -0.75 4.18 4.36 2keoA18 ILE 44 HB 0.06 0.05 0.02 -0.04 1.89 1.98 2keoA18 ILE 44 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.25 2keoA18 ILE 44 HG13 0.04 -0.07 -0.46 -0.04 1.21 0.68 2keoA18 ILE 44 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 2keoA18 ILE 44 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.52 2keoA18 ASP 45 H 0.00 0.18 0.08 -0.55 8.40 8.12 2keoA18 ASP 45 HA 0.02 0.05 0.29 -0.75 4.63 4.23 2keoA18 ASP 45 HB2 0.02 -0.03 -0.11 -0.04 2.71 2.56 2keoA18 ASP 45 HB3 0.08 0.16 -0.12 -0.04 2.70 2.78 2keoA18 GLY 46 H 0.01 0.03 -0.28 -0.55 8.43 7.64 2keoA18 GLY 46 HA2 0.09 -0.04 0.24 -0.51 4.01 3.79 2keoA18 GLY 46 HA3 0.05 0.16 0.55 -0.51 4.01 4.26 2keoA18 LYS 47 H 0.03 0.29 -0.38 -0.55 8.42 7.81 2keoA18 LYS 47 HA -0.11 -0.01 0.96 -0.75 4.32 4.41 2keoA18 LYS 47 HB2 -0.04 0.10 0.03 -0.04 1.87 1.92 2keoA18 LYS 47 HB3 -0.49 0.12 0.13 -0.04 1.79 1.51 2keoA18 LYS 47 HG2 -0.00 0.02 -0.27 -0.04 1.46 1.16 2keoA18 LYS 47 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.39 2keoA18 LYS 47 HD2 -0.17 0.06 0.03 -0.04 1.69 1.57 2keoA18 LYS 47 HD3 -0.10 -0.04 0.09 -0.04 1.68 1.59 2keoA18 LYS 47 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2keoA18 LYS 47 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.89 2keoA18 VAL 48 H -0.35 0.63 0.11 -0.55 8.24 8.08 2keoA18 VAL 48 HA -0.18 0.24 1.02 -0.75 4.13 4.46 2keoA18 VAL 48 HB -0.49 -0.03 -0.12 -0.04 2.12 1.44 2keoA18 VAL 48 HG13 -0.63 -0.01 -0.23 -0.04 0.97 0.07 2keoA18 VAL 48 HG23 -0.02 -0.03 -0.34 -0.04 0.95 0.52 2keoA18 TYR 49 H 0.01 0.59 0.35 -0.55 8.29 8.68 2keoA18 TYR 49 HA -0.09 0.32 1.03 -0.75 4.56 5.07 2keoA18 TYR 49 HB2 -0.03 -0.08 0.00 -0.04 3.06 2.91 2keoA18 TYR 49 HB3 0.04 0.06 0.03 -0.04 2.98 3.07 2keoA18 TYR 49 HD2 0.03 -0.06 -0.22 -0.04 7.15 6.87 2keoA18 TYR 49 HE2 -0.01 0.25 -0.05 -0.04 6.85 6.99 2keoA18 ASP 50 H 0.20 0.44 0.32 -0.55 8.40 8.81 2keoA18 ASP 50 HA 0.42 0.37 1.06 -0.75 4.63 5.73 2keoA18 ASP 50 HB2 0.40 0.11 0.06 -0.04 2.71 3.24 2keoA18 ASP 50 HB3 0.30 -0.03 0.10 -0.04 2.70 3.02 2keoA18 ILE 51 H 0.28 0.46 0.36 -0.55 8.25 8.80 2keoA18 ILE 51 HA -0.12 0.19 0.74 -0.75 4.18 4.23 2keoA18 ILE 51 HB -0.13 0.05 0.09 -0.04 1.89 1.85 2keoA18 ILE 51 HG12 0.08 0.07 -0.28 -0.04 1.49 1.32 2keoA18 ILE 51 HG13 -0.21 -0.02 -0.15 -0.04 1.21 0.79 2keoA18 ILE 51 HG23 -0.53 0.00 -0.09 -0.04 0.93 0.27 2keoA18 ILE 51 HD13 -0.39 -0.00 -0.25 -0.04 0.88 0.21 2keoA18 LYS 52 H 0.16 0.07 0.24 -0.55 8.42 8.34 2keoA18 LYS 52 HA 0.04 0.17 0.64 -0.75 4.32 4.41 2keoA18 LYS 52 HB2 0.07 0.12 0.11 -0.04 1.87 2.14 2keoA18 LYS 52 HB3 0.09 0.03 0.14 -0.04 1.79 2.01 2keoA18 LYS 52 HG2 0.11 0.25 0.14 -0.04 1.46 1.92 2keoA18 LYS 52 HG3 0.19 -0.25 0.22 -0.04 1.46 1.57 2keoA18 LYS 52 HD2 0.13 -0.04 -0.25 -0.04 1.69 1.50 2keoA18 LYS 52 HD3 0.08 0.12 -0.01 -0.04 1.68 1.83 2keoA18 LYS 52 HE2 0.08 0.24 0.15 -0.04 2.99 3.42 2keoA18 LYS 52 HE3 0.22 -0.12 0.03 -0.04 2.99 3.08 2keoA18 ASP 53 H 0.16 0.00 -0.18 -0.55 8.40 7.83 2keoA18 ASP 53 HA 0.15 0.16 0.50 -0.75 4.63 4.68 2keoA18 ASP 53 HB2 0.25 -0.05 -0.04 -0.04 2.71 2.83 2keoA18 ASP 53 HB3 0.35 0.10 -0.07 -0.04 2.70 3.04 2keoA18 PHE 54 H -0.03 0.06 -0.42 -0.55 8.34 7.39 2keoA18 PHE 54 HA -1.10 0.07 0.44 -0.75 4.62 3.27 2keoA18 PHE 54 HB2 -0.64 0.18 0.21 -0.04 3.15 2.85 2keoA18 PHE 54 HB3 -0.29 0.15 0.24 -0.04 3.06 3.13 2keoA18 PHE 54 HD2 -0.33 0.02 -0.13 -0.04 7.28 6.80 2keoA18 PHE 54 HE2 -0.19 0.02 -0.11 -0.04 7.38 7.05 2keoA18 PHE 54 HZ -0.24 -0.03 -0.12 -0.04 7.32 6.88 2keoA18 GLN 55 H 0.13 0.44 -0.22 -0.55 8.47 8.28 2keoA18 GLN 55 HA 0.13 0.04 0.23 -0.75 4.36 4.01 2keoA18 GLN 55 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 2keoA18 GLN 55 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 2keoA18 GLN 55 HG2 0.12 -0.01 0.03 -0.04 2.40 2.51 2keoA18 GLN 55 HG3 0.07 0.21 0.14 -0.04 2.39 2.77 2keoA18 GLN 55 HE21 0.00 0.03 0.01 -0.04 6.97 6.96 2keoA18 GLN 55 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 2keoA18 THR 56 H 0.06 0.29 -0.40 -0.55 8.28 7.67 2keoA18 THR 56 HA 0.04 0.06 0.51 -0.75 4.39 4.25 2keoA18 THR 56 HB 0.10 0.16 0.13 -0.04 4.32 4.68 2keoA18 THR 56 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 2keoA18 GLN 57 H 0.06 0.41 -0.20 -0.55 8.47 8.19 2keoA18 GLN 57 HA 0.05 0.05 0.47 -0.75 4.36 4.17 2keoA18 GLN 57 HB2 0.17 0.15 0.11 -0.04 2.15 2.53 2keoA18 GLN 57 HB3 0.11 -0.12 0.08 -0.04 2.02 2.05 2keoA18 GLN 57 HG2 0.25 0.15 0.05 -0.04 2.40 2.81 2keoA18 GLN 57 HG3 0.28 -0.03 0.01 -0.04 2.39 2.61 2keoA18 GLN 57 HE21 0.11 0.03 -0.05 -0.04 6.97 7.02 2keoA18 GLN 57 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 2keoA18 SER 58 H -0.06 0.22 -0.37 -0.55 8.46 7.71 2keoA18 SER 58 HA -0.06 -0.02 0.40 -0.75 4.49 4.06 2keoA18 SER 58 HB2 -0.19 -0.05 -0.06 -0.04 3.95 3.60 2keoA18 SER 58 HB3 0.03 0.06 0.06 -0.04 3.93 4.03 2keoA18 LEU 59 H 0.01 0.31 -0.40 -0.55 8.37 7.75 2keoA18 LEU 59 HA 0.02 0.10 0.57 -0.75 4.35 4.28 2keoA18 LEU 59 HB2 0.02 0.15 0.10 -0.04 1.64 1.88 2keoA18 LEU 59 HB3 0.02 -0.08 0.16 -0.04 1.64 1.70 2keoA18 LEU 59 HG 0.03 0.31 0.08 -0.04 1.64 2.01 2keoA18 LEU 59 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 2keoA18 LEU 59 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2keoA18 THR 60 H 0.01 0.24 -0.85 -0.55 8.28 7.13 2keoA18 THR 60 HA 0.01 0.10 0.79 -0.75 4.39 4.54 2keoA18 THR 60 HB 0.02 0.17 0.12 -0.04 4.32 4.58 2keoA18 THR 60 HG23 0.01 -0.07 -0.03 -0.04 1.22 1.09 2keoA18 GLU 61 H 0.01 0.14 0.14 -0.55 8.60 8.34 2keoA18 GLU 61 HA 0.00 0.17 0.36 -0.75 4.29 4.07 2keoA18 GLU 61 HB2 0.00 0.03 0.03 -0.04 2.09 2.12 2keoA18 GLU 61 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 2keoA18 GLU 61 HG2 0.01 -0.02 0.14 -0.04 2.34 2.42 2keoA18 GLU 61 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2keoA18 ASN 62 H 0.01 0.04 -0.01 -0.55 8.53 8.02 2keoA18 ASN 62 HA 0.01 0.16 0.50 -0.75 4.76 4.67 2keoA18 ASN 62 HB2 0.01 -0.03 0.06 -0.04 2.88 2.87 2keoA18 ASN 62 HB3 0.01 0.02 0.11 -0.04 2.79 2.88 2keoA18 ASN 62 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 2keoA18 ASN 62 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 2keoA18 SER 63 H 0.01 0.09 -0.67 -0.55 8.46 7.36 2keoA18 SER 63 HA 0.02 0.08 0.69 -0.75 4.49 4.53 2keoA18 SER 63 HB2 0.01 0.35 0.05 -0.04 3.95 4.32 2keoA18 SER 63 HB3 0.03 -0.18 0.06 -0.04 3.93 3.79 2keoA18 ILE 64 H 0.06 0.17 0.14 -0.55 8.25 8.07 2keoA18 ILE 64 HA 0.08 0.13 0.48 -0.75 4.18 4.11 2keoA18 ILE 64 HB 0.31 0.00 0.04 -0.04 1.89 2.21 2keoA18 ILE 64 HG12 0.09 -0.02 0.14 -0.04 1.49 1.66 2keoA18 ILE 64 HG13 0.14 0.00 -0.03 -0.04 1.21 1.29 2keoA18 ILE 64 HG23 0.11 0.02 0.04 -0.04 0.93 1.06 2keoA18 ILE 64 HD13 0.15 -0.01 0.08 -0.04 0.88 1.05 2keoA18 LEU 65 H 0.07 0.09 -0.36 -0.55 8.37 7.61 2keoA18 LEU 65 HA 0.41 0.02 0.19 -0.75 4.35 4.21 2keoA18 LEU 65 HB2 -0.10 0.20 -0.19 -0.04 1.64 1.51 2keoA18 LEU 65 HB3 -0.26 -0.00 -0.00 -0.04 1.64 1.34 2keoA18 LEU 65 HG -0.08 -0.08 -0.05 -0.04 1.64 1.39 2keoA18 LEU 65 HD13 -0.85 -0.02 -0.11 -0.04 0.93 -0.09 2keoA18 LEU 65 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.39 2keoA18 ALA 66 H 0.04 0.31 -0.69 -0.55 8.40 7.51 2keoA18 ALA 66 HA 0.01 0.18 0.56 -0.75 4.34 4.34 2keoA18 ALA 66 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2keoA18 GLN 67 H -0.08 0.36 -0.04 -0.55 8.47 8.16 2keoA18 GLN 67 HA -0.11 0.12 0.50 -0.75 4.36 4.11 2keoA18 GLN 67 HB2 -0.27 -0.03 0.09 -0.04 2.15 1.90 2keoA18 GLN 67 HB3 -0.18 -0.00 0.10 -0.04 2.02 1.90 2keoA18 GLN 67 HG2 -0.51 0.39 0.16 -0.04 2.40 2.40 2keoA18 GLN 67 HG3 -1.19 -0.05 -0.22 -0.04 2.39 0.89 2keoA18 GLN 67 HE21 -0.08 0.12 0.13 -0.04 6.97 7.10 2keoA18 GLN 67 HE22 -0.02 -0.07 0.03 -0.04 7.69 7.58 2keoA18 PHE 68 H 0.02 0.10 -0.49 -0.55 8.34 7.41 2keoA18 PHE 68 HA 0.03 0.09 0.52 -0.75 4.62 4.50 2keoA18 PHE 68 HB2 0.05 0.04 -0.02 -0.04 3.15 3.19 2keoA18 PHE 68 HB3 0.15 -0.07 0.02 -0.04 3.06 3.12 2keoA18 PHE 68 HD2 0.03 -0.04 -0.19 -0.04 7.28 7.04 2keoA18 PHE 68 HE2 0.05 -0.05 -0.09 -0.04 7.38 7.25 2keoA18 PHE 68 HZ 0.07 -0.04 -0.08 -0.04 7.32 7.23 2keoA18 ALA 69 H 0.06 0.23 -0.59 -0.55 8.40 7.55 2keoA18 ALA 69 HA 0.09 -0.02 0.49 -0.75 4.34 4.15 2keoA18 ALA 69 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 2keoA18 GLY 70 H 0.06 0.20 0.17 -0.55 8.43 8.31 2keoA18 GLY 70 HA2 0.02 -0.04 0.32 -0.51 4.01 3.81 2keoA18 GLY 70 HA3 0.02 0.17 0.71 -0.51 4.01 4.41 2keoA18 GLU 71 H 0.08 0.31 -0.44 -0.55 8.60 8.00 2keoA18 GLU 71 HA 0.03 0.05 0.61 -0.75 4.29 4.24 2keoA18 GLU 71 HB2 0.10 0.05 -0.02 -0.04 2.09 2.18 2keoA18 GLU 71 HB3 0.20 0.13 0.01 -0.04 1.99 2.29 2keoA18 GLU 71 HG2 0.16 0.01 -0.06 -0.04 2.34 2.41 2keoA18 GLU 71 HG3 0.06 -0.02 -0.09 -0.04 2.34 2.25 2keoA18 ASP 72 H -0.00 0.09 0.11 -0.55 8.40 8.05 2keoA18 ASP 72 HA -0.07 0.18 0.39 -0.75 4.63 4.38 2keoA18 ASP 72 HB2 -0.05 0.12 0.14 -0.04 2.71 2.89 2keoA18 ASP 72 HB3 -0.06 -0.08 0.17 -0.04 2.70 2.69 2keoA18 PRO 73 HA -0.56 0.17 0.27 -0.51 4.44 3.81 2keoA18 PRO 73 HB2 -0.54 -0.04 0.03 -0.04 2.28 1.69 2keoA18 PRO 73 HB3 -0.65 0.07 0.09 -0.04 2.02 1.49 2keoA18 PRO 73 HG2 -0.23 0.03 0.07 -0.04 2.03 1.86 2keoA18 PRO 73 HG3 -0.09 0.14 0.10 -0.04 2.03 2.13 2keoA18 PRO 73 HD2 -0.21 0.02 0.19 -0.04 3.68 3.65 2keoA18 PRO 73 HD3 -0.10 0.25 0.23 -0.04 3.65 3.99 2keoA18 VAL 74 H -0.31 0.12 -0.26 -0.55 8.24 7.23 2keoA18 VAL 74 HA -0.35 0.14 0.43 -0.75 4.13 3.60 2keoA18 VAL 74 HB -0.14 -0.02 0.06 -0.04 2.12 1.98 2keoA18 VAL 74 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 2keoA18 VAL 74 HG23 -0.17 0.02 -0.03 -0.04 0.95 0.73 2keoA18 VAL 75 H -0.16 0.12 -0.13 -0.55 8.24 7.52 2keoA18 VAL 75 HA -0.10 0.06 0.33 -0.75 4.13 3.67 2keoA18 VAL 75 HB -0.06 -0.02 0.10 -0.04 2.12 2.09 2keoA18 VAL 75 HG13 -0.03 0.07 -0.05 -0.04 0.97 0.92 2keoA18 VAL 75 HG23 -0.03 0.01 0.03 -0.04 0.95 0.93 2keoA18 ALA 76 H -0.18 0.45 -0.35 -0.55 8.40 7.78 2keoA18 ALA 76 HA -0.13 0.06 0.42 -0.75 4.34 3.94 2keoA18 ALA 76 HB3 -0.12 0.04 -0.08 -0.04 1.41 1.21 2keoA18 LEU 77 H -0.32 0.29 -0.36 -0.55 8.37 7.43 2keoA18 LEU 77 HA -0.10 0.06 0.45 -0.75 4.35 4.02 2keoA18 LEU 77 HB2 -0.45 0.22 0.18 -0.04 1.64 1.55 2keoA18 LEU 77 HB3 -0.31 0.08 0.12 -0.04 1.64 1.48 2keoA18 LEU 77 HG -0.00 -0.03 0.03 -0.04 1.64 1.59 2keoA18 LEU 77 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2keoA18 LEU 77 HD23 -0.77 -0.01 -0.10 -0.04 0.89 -0.03 2keoA18 GLU 78 H -0.18 0.39 -0.17 -0.55 8.60 8.09 2keoA18 GLU 78 HA -0.12 0.05 0.35 -0.75 4.29 3.81 2keoA18 GLU 78 HB2 -0.08 0.08 0.16 -0.04 2.09 2.22 2keoA18 GLU 78 HB3 -0.06 -0.00 0.00 -0.04 1.99 1.89 2keoA18 GLU 78 HG2 -0.09 -0.05 -0.01 -0.04 2.34 2.15 2keoA18 GLU 78 HG3 -0.13 0.31 -0.03 -0.04 2.34 2.44 2keoA18 ALA 79 H -0.07 0.54 -0.12 -0.55 8.40 8.20 2keoA18 ALA 79 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2keoA18 ALA 79 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2keoA18 ALA 80 H -0.10 0.23 -0.59 -0.55 8.40 7.40 2keoA18 ALA 80 HA 0.17 -0.03 0.43 -0.75 4.34 4.16 2keoA18 ALA 80 HB3 -0.12 0.08 0.02 -0.04 1.41 1.34 2keoA18 LEU 81 H -0.04 0.40 -0.28 -0.55 8.37 7.90 2keoA18 LEU 81 HA 0.02 0.01 0.41 -0.75 4.35 4.03 2keoA18 LEU 81 HB2 -0.04 0.15 0.10 -0.04 1.64 1.82 2keoA18 LEU 81 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2keoA18 LEU 81 HG -0.21 0.22 0.02 -0.04 1.64 1.62 2keoA18 LEU 81 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 2keoA18 LEU 81 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 2keoA18 GLN 82 H 0.04 0.22 -0.38 -0.55 8.47 7.81 2keoA18 GLN 82 HA 0.05 0.05 0.48 -0.75 4.36 4.18 2keoA18 GLN 82 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 2keoA18 GLN 82 HB3 0.09 0.19 0.15 -0.04 2.02 2.41 2keoA18 GLN 82 HG2 0.11 -0.03 -0.20 -0.04 2.40 2.24 2keoA18 GLN 82 HG3 0.06 -0.02 0.02 -0.04 2.39 2.41 2keoA18 GLN 82 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 2keoA18 GLN 82 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.65 2keoA18 PHE 83 H 0.21 0.34 -0.20 -0.55 8.34 8.13 2keoA18 PHE 83 HA 0.04 0.03 0.44 -0.75 4.62 4.37 2keoA18 PHE 83 HB2 0.07 0.10 0.10 -0.04 3.15 3.38 2keoA18 PHE 83 HB3 0.10 -0.01 0.19 -0.04 3.06 3.29 2keoA18 PHE 83 HD2 0.08 0.03 0.03 -0.04 7.28 7.38 2keoA18 PHE 83 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 2keoA18 PHE 83 HZ 0.02 0.05 0.01 -0.04 7.32 7.35 2keoA18 GLU 84 H -0.21 0.18 0.23 -0.55 8.60 8.25 2keoA18 GLU 84 HA -0.09 0.15 0.22 -0.75 4.29 3.82 2keoA18 GLU 84 HB2 -0.13 0.02 0.04 -0.04 2.09 1.99 2keoA18 GLU 84 HB3 -0.09 0.09 0.15 -0.04 1.99 2.10 2keoA18 GLU 84 HG2 -0.31 -0.03 0.16 -0.04 2.34 2.11 2keoA18 GLU 84 HG3 -0.42 -0.04 0.02 -0.04 2.34 1.85 2keoA18 ASP 85 H -0.95 0.06 -0.20 -0.55 8.40 6.76 2keoA18 ASP 85 HA -0.16 0.15 0.57 -0.75 4.63 4.43 2keoA18 ASP 85 HB2 -0.42 -0.01 0.06 -0.04 2.71 2.30 2keoA18 ASP 85 HB3 -0.08 0.03 0.05 -0.04 2.70 2.66 2keoA18 THR 86 H -0.08 0.25 -0.10 -0.55 8.28 7.81 2keoA18 THR 86 HA 0.13 0.06 0.55 -0.75 4.39 4.37 2keoA18 THR 86 HB 0.26 -0.03 0.10 -0.04 4.32 4.60 2keoA18 THR 86 HG23 0.51 -0.02 -0.02 -0.04 1.22 1.66 2keoA18 ARG 87 H 0.01 0.33 -0.15 -0.55 8.46 8.10 2keoA18 ARG 87 HA 0.06 0.01 0.33 -0.75 4.34 3.98 2keoA18 ARG 87 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 2keoA18 ARG 87 HB3 0.04 0.29 0.01 -0.04 1.80 2.09 2keoA18 ARG 87 HG2 -0.02 0.11 -0.03 -0.04 1.67 1.68 2keoA18 ARG 87 HG3 0.03 -0.07 -0.28 -0.04 1.67 1.30 2keoA18 ARG 87 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 2keoA18 ARG 87 HD3 0.01 0.06 -0.12 -0.04 3.22 3.12 2keoA18 GLU 88 H 0.02 0.20 -0.49 -0.55 8.60 7.79 2keoA18 GLU 88 HA 0.02 0.10 0.30 -0.75 4.29 3.95 2keoA18 GLU 88 HB2 -0.01 0.06 0.08 -0.04 2.09 2.17 2keoA18 GLU 88 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.95 2keoA18 GLU 88 HG2 -0.04 0.06 0.04 -0.04 2.34 2.36 2keoA18 GLU 88 HG3 -0.04 -0.01 0.11 -0.04 2.34 2.35 2keoA18 SER 89 H 0.03 0.21 -0.26 -0.55 8.46 7.90 2keoA18 SER 89 HA -0.13 0.13 0.55 -0.75 4.49 4.29 2keoA18 SER 89 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2keoA18 SER 89 HB3 0.08 0.11 0.06 -0.04 3.93 4.15 2keoA18 MET 90 H 0.10 0.23 -0.35 -0.55 8.47 7.90 2keoA18 MET 90 HA 0.43 -0.02 0.41 -0.75 4.52 4.59 2keoA18 MET 90 HB2 0.10 0.19 0.05 -0.04 2.15 2.45 2keoA18 MET 90 HB3 0.04 -0.03 0.03 -0.04 2.03 2.02 2keoA18 MET 90 HG2 0.10 0.28 0.09 -0.04 2.63 3.05 2keoA18 MET 90 HG3 -0.02 0.05 -0.05 -0.04 2.56 2.50 2keoA18 MET 90 HE3 0.06 0.01 -0.05 -0.04 2.10 2.09 2keoA18 HIS 91 H 0.15 0.32 -0.42 -0.55 8.41 7.91 2keoA18 HIS 91 HA 0.06 0.06 0.47 -0.75 4.63 4.47 2keoA18 HIS 91 HB2 0.01 0.05 0.10 -0.04 3.26 3.39 2keoA18 HIS 91 HB3 -0.03 0.14 0.05 -0.04 3.20 3.32 2keoA18 HIS 91 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.92 2keoA18 HIS 91 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2keoA18 ALA 92 H -0.02 0.22 -0.39 -0.55 8.40 7.66 2keoA18 ALA 92 HA 0.01 0.12 0.54 -0.75 4.34 4.25 2keoA18 ALA 92 HB3 -0.25 0.03 0.08 -0.04 1.41 1.24 2keoA18 PHE 93 H -0.09 0.26 -0.08 -0.55 8.34 7.88 2keoA18 PHE 93 HA 0.11 0.02 0.43 -0.75 4.62 4.43 2keoA18 PHE 93 HB2 0.25 0.06 0.12 -0.04 3.15 3.54 2keoA18 PHE 93 HB3 0.24 -0.10 0.17 -0.04 3.06 3.34 2keoA18 PHE 93 HD2 0.11 -0.04 -0.14 -0.04 7.28 7.17 2keoA18 PHE 93 HE2 -0.03 0.01 -0.19 -0.04 7.38 7.13 2keoA18 PHE 93 HZ -0.08 -0.01 -0.01 -0.04 7.32 7.19 2keoA18 CYS 94 H 0.12 0.26 -0.62 -0.55 8.50 7.71 2keoA18 CYS 94 HA -0.59 0.04 0.64 -0.75 4.58 3.92 2keoA18 CYS 94 HB2 -0.16 0.03 0.13 -0.04 2.97 2.93 2keoA18 CYS 94 HB3 -0.18 0.18 0.18 -0.04 2.97 3.12 2keoA18 VAL 95 H -0.28 0.32 0.46 -0.55 8.24 8.19 2keoA18 VAL 95 HA -0.11 0.10 0.43 -0.75 4.13 3.80 2keoA18 VAL 95 HB -0.18 -0.05 0.04 -0.04 2.12 1.89 2keoA18 VAL 95 HG13 0.13 0.04 0.02 -0.04 0.97 1.11 2keoA18 VAL 95 HG23 -1.10 -0.01 -0.24 -0.04 0.95 -0.44 2keoA18 GLY 96 H -0.43 0.43 -0.00 -0.55 8.43 7.88 2keoA18 GLY 96 HA2 -0.21 0.04 0.32 -0.51 4.01 3.66 2keoA18 GLY 96 HA3 -0.33 0.03 0.45 -0.51 4.01 3.64 2keoA18 GLN 97 H -0.15 0.71 0.30 -0.55 8.47 8.78 2keoA18 GLN 97 HA -0.13 0.01 0.99 -0.75 4.36 4.47 2keoA18 GLN 97 HB2 -0.10 0.00 0.01 -0.04 2.15 2.02 2keoA18 GLN 97 HB3 -0.08 -0.02 0.02 -0.04 2.02 1.90 2keoA18 GLN 97 HG2 -0.03 0.13 -0.08 -0.04 2.40 2.37 2keoA18 GLN 97 HG3 -0.05 0.09 0.14 -0.04 2.39 2.53 2keoA18 GLN 97 HE21 -0.04 -0.00 -0.07 -0.04 6.97 6.82 2keoA18 GLN 97 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2keoA18 TYR 98 H 0.05 0.42 0.12 -0.55 8.29 8.33 2keoA18 TYR 98 HA -0.08 0.11 0.30 -0.75 4.56 4.14 2keoA18 TYR 98 HB2 -0.07 -0.04 -0.36 -0.04 3.06 2.55 2keoA18 TYR 98 HB3 -0.04 0.03 -0.19 -0.04 2.98 2.74 2keoA18 TYR 98 HD2 -0.02 0.02 -0.19 -0.04 7.15 6.92 2keoA18 TYR 98 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.63 2keoA18 LEU 99 H -0.50 0.65 0.19 -0.55 8.37 8.16 2keoA18 LEU 99 HA -0.23 0.09 0.64 -0.75 4.35 4.10 2keoA18 LEU 99 HB2 -0.11 0.09 -0.17 -0.04 1.64 1.40 2keoA18 LEU 99 HB3 -0.15 -0.04 -0.20 -0.04 1.64 1.21 2keoA18 LEU 99 HG -0.12 -0.00 -0.31 -0.04 1.64 1.17 2keoA18 LEU 99 HD13 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2keoA18 LEU 99 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.69 2keoA18 GLU 100 H -0.22 0.20 0.09 -0.55 8.60 8.13 2keoA18 GLU 100 HA -0.28 0.14 0.73 -0.75 4.29 4.12 2keoA18 GLU 100 HB2 -0.07 -0.00 0.13 -0.04 2.09 2.11 2keoA18 GLU 100 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.94 2keoA18 GLU 100 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 2keoA18 GLU 100 HG3 -0.11 0.03 -0.07 -0.04 2.34 2.15 2keoA18 PRO 101 HA -0.04 0.17 0.48 -0.51 4.44 4.54 2keoA18 PRO 101 HB2 -0.02 0.11 0.01 -0.04 2.28 2.35 2keoA18 PRO 101 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2keoA18 PRO 101 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 2keoA18 PRO 101 HG3 -0.01 0.02 0.14 -0.04 2.03 2.14 2keoA18 PRO 101 HD2 -0.05 0.10 0.32 -0.04 3.68 4.02 2keoA18 PRO 101 HD3 -0.07 0.04 0.29 -0.04 3.65 3.86 2keoA18 ASP 102 H -0.02 0.08 -0.16 -0.55 8.40 7.75 2keoA18 ASP 102 HA -0.01 0.21 0.55 -0.75 4.63 4.63 2keoA18 ASP 102 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 2keoA18 ASP 102 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.65 2keoA18 GLN 103 H -0.04 0.04 -0.43 -0.55 8.47 7.49 2keoA18 GLN 103 HA -0.02 0.07 0.35 -0.75 4.36 4.01 2keoA18 GLN 103 HB2 -0.04 -0.12 0.10 -0.04 2.15 2.05 2keoA18 GLN 103 HB3 -0.06 0.16 0.08 -0.04 2.02 2.16 2keoA18 GLN 103 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.38 2keoA18 GLN 103 HG3 -0.03 0.07 0.09 -0.04 2.39 2.48 2keoA18 GLN 103 HE21 -0.01 0.04 0.04 -0.04 6.97 7.00 2keoA18 GLN 103 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2keoA18 GLU 104 H -0.03 0.11 -0.72 -0.55 8.60 7.42 2keoA18 GLU 104 HA -0.02 0.07 0.50 -0.75 4.29 4.08 2keoA18 GLU 104 HB2 -0.02 0.11 -0.01 -0.04 2.09 2.14 2keoA18 GLU 104 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.96 2keoA18 GLU 104 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.29 2keoA18 GLU 104 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 2keoA18 GLY 105 H -0.01 0.29 -0.49 -0.55 8.43 7.67 2keoA18 GLY 105 HA2 -0.01 0.10 0.34 -0.51 4.01 3.93 2keoA18 GLY 105 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 2keoA18 VAL 106 H -0.01 0.14 0.01 -0.55 8.24 7.84 2keoA18 VAL 106 HA -0.00 0.11 0.73 -0.75 4.13 4.22 2keoA18 VAL 106 HB -0.00 -0.02 -0.03 -0.04 2.12 2.03 2keoA18 VAL 106 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 2keoA18 VAL 106 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 2keoA18 THR 107 H 0.00 0.18 0.13 -0.55 8.28 8.03 2keoA18 THR 107 HA -0.00 0.15 0.84 -0.75 4.39 4.62 2keoA18 THR 107 HB -0.00 0.06 -0.08 -0.04 4.32 4.26 2keoA18 THR 107 HG23 0.00 0.00 0.09 -0.04 1.22 1.27 2keoA18 ILE 108 H 0.00 0.21 0.00 -0.55 8.25 7.92 2keoA18 ILE 108 HA 0.00 0.20 0.86 -0.75 4.18 4.49 2keoA18 ILE 108 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2keoA18 ILE 108 HG12 0.00 0.05 -0.15 -0.04 1.49 1.35 2keoA18 ILE 108 HG13 0.00 -0.08 -0.39 -0.04 1.21 0.70 2keoA18 ILE 108 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 2keoA18 ILE 108 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2keoA18 PRO 109 HA 0.00 0.03 0.50 -0.51 4.44 4.46 2keoA18 PRO 109 HB2 0.00 0.02 -0.11 -0.04 2.28 2.15 2keoA18 PRO 109 HB3 0.00 0.04 0.03 -0.04 2.02 2.05 2keoA18 PRO 109 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2keoA18 PRO 109 HG3 0.00 0.03 -0.02 -0.04 2.03 2.00 2keoA18 PRO 109 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2keoA18 PRO 109 HD3 0.00 0.22 -0.18 -0.04 3.65 3.64 2keoA18 ASP 110 H 0.00 0.13 0.12 -0.55 8.40 8.11 2keoA18 ASP 110 HA 0.00 0.08 0.60 -0.75 4.63 4.56 2keoA18 ASP 110 HB2 0.00 0.07 0.13 -0.04 2.71 2.86 2keoA18 ASP 110 HB3 0.00 0.02 0.21 -0.04 2.70 2.88 2keoA18 LEU 111 H 0.00 0.29 0.15 -0.55 8.37 8.27 2keoA18 LEU 111 HA 0.00 0.18 0.71 -0.75 4.35 4.49 2keoA18 LEU 111 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 2keoA18 LEU 111 HB3 0.00 -0.00 0.15 -0.04 1.64 1.75 2keoA18 LEU 111 HG 0.00 0.08 -0.39 -0.04 1.64 1.29 2keoA18 LEU 111 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2keoA18 LEU 111 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 2keoA18 GLY 112 H 0.00 0.06 -0.25 -0.55 8.43 7.69 2keoA18 GLY 112 HA2 0.00 0.24 0.63 -0.51 4.01 4.38 2keoA18 GLY 112 HA3 0.00 0.04 0.10 -0.51 4.01 3.65