============================================================================= 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. TRP 3 1.040 2.551 -0.925 -4.181 -99.200 -91.000 TRP6 3 1.020 2.071 -0.085 -2.029 -99.200 -91.000 TRP 5 1.040 3.968 -3.797 -10.339 -99.200 -91.000 TRP6 5 1.020 3.998 -1.441 -10.210 -99.200 -91.000 TRP 8 1.040 4.546 -11.946 -9.708 -99.200 -91.000 TRP6 8 1.020 3.880 -12.857 -11.780 -99.200 -91.000 TYR 13 0.840 18.582 -9.544 -8.799 -99.200 -91.000 PHE 15 1.000 13.870 -20.264 -10.074 -99.200 -91.000 PHE 19 1.000 17.983 -20.444 -16.164 -99.200 -91.000 TRP 32 1.040 36.903 -4.675 -15.305 -99.200 -91.000 TRP6 32 1.020 37.871 -3.320 -13.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA18 LYS 1 HA -0.75 -0.12 0.19 -0.75 4.32 2.89 2jpkA18 LYS 1 HB2 -2.25 -0.02 0.03 -0.04 1.87 -0.41 2jpkA18 LYS 1 HB3 -0.83 0.00 0.06 -0.04 1.79 0.98 2jpkA18 LYS 1 HG2 -0.41 0.01 0.04 -0.04 1.46 1.05 2jpkA18 LYS 1 HG3 -0.49 0.02 0.07 -0.04 1.46 1.02 2jpkA18 LYS 1 HD2 -0.51 0.02 0.03 -0.04 1.69 1.19 2jpkA18 LYS 1 HD3 -1.02 -0.01 0.02 -0.04 1.68 0.62 2jpkA18 LYS 1 HE2 -0.18 -0.00 0.01 -0.04 2.99 2.78 2jpkA18 LYS 1 HE3 -0.11 0.01 0.01 -0.04 2.99 2.86 2jpkA18 LYS 2 H -0.41 0.10 0.10 -0.55 8.42 7.65 2jpkA18 LYS 2 HA -0.19 0.17 0.47 -0.75 4.32 4.02 2jpkA18 LYS 2 HB2 -0.22 -0.13 0.14 -0.04 1.87 1.63 2jpkA18 LYS 2 HB3 -0.11 0.01 0.01 -0.04 1.79 1.66 2jpkA18 LYS 2 HG2 -0.09 0.04 0.03 -0.04 1.46 1.39 2jpkA18 LYS 2 HG3 -0.17 0.06 0.03 -0.04 1.46 1.34 2jpkA18 LYS 2 HD2 -0.08 0.05 0.02 -0.04 1.69 1.64 2jpkA18 LYS 2 HD3 -0.12 -0.05 0.06 -0.04 1.68 1.53 2jpkA18 LYS 2 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2jpkA18 LYS 2 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2jpkA18 TRP 3 H -0.52 0.05 -0.02 -0.55 7.97 6.94 2jpkA18 TRP 3 HA -0.85 -0.04 0.33 -0.75 4.62 3.31 2jpkA18 TRP 3 HB2 -0.19 0.32 -0.28 -0.04 3.23 3.04 2jpkA18 TRP 3 HB3 -0.22 -0.08 0.23 -0.04 3.23 3.11 2jpkA18 TRP 3 HD1 -0.82 -0.08 0.04 -0.04 7.22 6.32 2jpkA18 TRP 3 HE1 -0.22 0.01 -0.00 -0.04 10.20 9.95 2jpkA18 TRP 3 HE3 -0.10 0.05 -0.06 -0.04 7.59 7.44 2jpkA18 TRP 3 HZ2 -0.08 -0.01 -0.00 -0.04 7.44 7.32 2jpkA18 TRP 3 HZ3 -0.06 0.01 -0.01 -0.04 7.13 7.03 2jpkA18 TRP 3 HH2 -0.05 0.00 -0.00 -0.04 7.19 7.10 2jpkA18 GLY 4 H -0.32 0.10 -0.11 -0.55 8.43 7.55 2jpkA18 GLY 4 HA2 0.08 0.23 0.62 -0.51 4.01 4.42 2jpkA18 GLY 4 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 2jpkA18 TRP 5 H -0.12 0.06 -0.51 -0.55 7.97 6.84 2jpkA18 TRP 5 HA -0.09 0.20 0.58 -0.75 4.62 4.55 2jpkA18 TRP 5 HB2 0.03 -0.04 0.11 -0.04 3.23 3.29 2jpkA18 TRP 5 HB3 0.00 0.09 0.02 -0.04 3.23 3.29 2jpkA18 TRP 5 HD1 -0.16 0.05 -0.23 -0.04 7.22 6.84 2jpkA18 TRP 5 HE1 -0.07 0.05 -0.02 -0.04 10.20 10.12 2jpkA18 TRP 5 HE3 0.05 0.02 0.01 -0.04 7.59 7.62 2jpkA18 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jpkA18 TRP 5 HZ3 0.08 0.04 0.01 -0.04 7.13 7.23 2jpkA18 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 2jpkA18 LEU 6 H 0.22 0.17 0.03 -0.55 8.37 8.24 2jpkA18 LEU 6 HA 0.16 0.09 0.43 -0.75 4.35 4.28 2jpkA18 LEU 6 HB2 0.05 0.08 0.06 -0.04 1.64 1.79 2jpkA18 LEU 6 HB3 0.05 0.06 0.06 -0.04 1.64 1.76 2jpkA18 LEU 6 HG 0.12 -0.03 0.03 -0.04 1.64 1.72 2jpkA18 LEU 6 HD13 -0.05 0.01 0.05 -0.04 0.93 0.90 2jpkA18 LEU 6 HD23 -0.02 0.02 0.01 -0.04 0.89 0.87 2jpkA18 ALA 7 H 0.19 0.07 -0.52 -0.55 8.40 7.60 2jpkA18 ALA 7 HA 0.15 0.10 0.40 -0.75 4.34 4.24 2jpkA18 ALA 7 HB3 0.25 0.03 0.02 -0.04 1.41 1.67 2jpkA18 TRP 8 H 0.46 0.27 -0.48 -0.55 7.97 7.67 2jpkA18 TRP 8 HA 0.05 0.15 0.69 -0.75 4.62 4.75 2jpkA18 TRP 8 HB2 0.11 0.14 0.18 -0.04 3.23 3.62 2jpkA18 TRP 8 HB3 0.05 -0.04 0.04 -0.04 3.23 3.24 2jpkA18 TRP 8 HD1 0.07 -0.15 -0.22 -0.04 7.22 6.88 2jpkA18 TRP 8 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 2jpkA18 TRP 8 HE3 0.02 -0.01 0.01 -0.04 7.59 7.56 2jpkA18 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 2jpkA18 TRP 8 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.08 2jpkA18 TRP 8 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2jpkA18 VAL 9 H 0.27 0.26 -0.12 -0.55 8.24 8.10 2jpkA18 VAL 9 HA 0.19 0.05 0.50 -0.75 4.13 4.12 2jpkA18 VAL 9 HB 0.13 0.06 0.12 -0.04 2.12 2.39 2jpkA18 VAL 9 HG13 0.14 -0.01 0.01 -0.04 0.97 1.07 2jpkA18 VAL 9 HG23 0.16 0.00 -0.04 -0.04 0.95 1.04 2jpkA18 ASP 10 H 0.15 0.32 -0.34 -0.55 8.40 7.98 2jpkA18 ASP 10 HA 0.08 0.03 0.41 -0.75 4.63 4.39 2jpkA18 ASP 10 HB2 0.09 0.13 0.13 -0.04 2.71 3.03 2jpkA18 ASP 10 HB3 0.07 0.00 -0.02 -0.04 2.70 2.71 2jpkA18 PRO 11 HA 0.12 0.07 0.39 -0.51 4.44 4.51 2jpkA18 PRO 11 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 2jpkA18 PRO 11 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 2jpkA18 PRO 11 HG2 -0.06 0.15 0.08 -0.04 2.03 2.17 2jpkA18 PRO 11 HG3 -0.08 0.07 0.12 -0.04 2.03 2.11 2jpkA18 PRO 11 HD2 0.11 -0.14 -0.48 -0.04 3.68 3.13 2jpkA18 PRO 11 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2jpkA18 ALA 12 H 0.10 0.30 -0.47 -0.55 8.40 7.79 2jpkA18 ALA 12 HA 0.00 0.06 0.50 -0.75 4.34 4.15 2jpkA18 ALA 12 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 2jpkA18 TYR 13 H 0.24 0.71 -0.01 -0.55 8.29 8.68 2jpkA18 TYR 13 HA 0.07 0.02 0.42 -0.75 4.56 4.32 2jpkA18 TYR 13 HB2 0.06 0.14 0.21 -0.04 3.06 3.43 2jpkA18 TYR 13 HB3 0.06 0.03 0.11 -0.04 2.98 3.14 2jpkA18 TYR 13 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 2jpkA18 TYR 13 HE2 0.02 0.00 -0.03 -0.04 6.85 6.81 2jpkA18 GLU 14 H 0.23 0.50 -0.16 -0.55 8.60 8.62 2jpkA18 GLU 14 HA 0.14 0.03 0.37 -0.75 4.29 4.08 2jpkA18 GLU 14 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 2jpkA18 GLU 14 HB3 0.12 0.08 0.12 -0.04 1.99 2.27 2jpkA18 GLU 14 HG2 0.17 -0.01 0.11 -0.04 2.34 2.58 2jpkA18 GLU 14 HG3 0.12 0.03 -0.27 -0.04 2.34 2.18 2jpkA18 PHE 15 H 0.25 0.24 -0.75 -0.55 8.34 7.53 2jpkA18 PHE 15 HA 0.02 0.05 0.50 -0.75 4.62 4.43 2jpkA18 PHE 15 HB2 -0.03 0.27 0.29 -0.04 3.15 3.65 2jpkA18 PHE 15 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.93 2jpkA18 PHE 15 HD2 -0.09 0.10 0.03 -0.04 7.28 7.27 2jpkA18 PHE 15 HE2 -0.07 -0.02 0.00 -0.04 7.38 7.24 2jpkA18 PHE 15 HZ -0.05 -0.02 -0.00 -0.04 7.32 7.20 2jpkA18 ILE 16 H 0.12 0.55 -0.01 -0.55 8.25 8.36 2jpkA18 ILE 16 HA 0.23 -0.07 0.40 -0.75 4.18 3.99 2jpkA18 ILE 16 HB -0.16 0.14 0.05 -0.04 1.89 1.88 2jpkA18 ILE 16 HG12 0.03 0.30 0.11 -0.04 1.49 1.90 2jpkA18 ILE 16 HG13 -0.02 -0.03 -0.01 -0.04 1.21 1.11 2jpkA18 ILE 16 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.83 2jpkA18 ILE 16 HD13 0.12 -0.03 -0.04 -0.04 0.88 0.88 2jpkA18 LYS 17 H 0.01 0.36 -0.53 -0.55 8.42 7.70 2jpkA18 LYS 17 HA -0.02 0.06 0.28 -0.75 4.32 3.89 2jpkA18 LYS 17 HB2 0.03 0.26 0.07 -0.04 1.87 2.19 2jpkA18 LYS 17 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2jpkA18 LYS 17 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 2jpkA18 LYS 17 HG3 0.14 -0.04 -0.05 -0.04 1.46 1.47 2jpkA18 LYS 17 HD2 0.09 -0.03 0.00 -0.04 1.69 1.71 2jpkA18 LYS 17 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2jpkA18 LYS 17 HE2 0.19 0.02 -0.02 -0.04 2.99 3.14 2jpkA18 LYS 17 HE3 0.39 -0.02 -0.05 -0.04 2.99 3.26 2jpkA18 GLY 18 H 0.03 0.24 -0.62 -0.55 8.43 7.53 2jpkA18 GLY 18 HA2 -0.01 0.18 0.92 -0.51 4.01 4.59 2jpkA18 GLY 18 HA3 -0.03 0.02 0.25 -0.51 4.01 3.75 2jpkA18 PHE 19 H 0.16 0.55 0.22 -0.55 8.34 8.72 2jpkA18 PHE 19 HA 0.00 0.10 0.63 -0.75 4.62 4.60 2jpkA18 PHE 19 HB2 0.09 -0.01 0.08 -0.04 3.15 3.27 2jpkA18 PHE 19 HB3 0.11 0.04 -0.02 -0.04 3.06 3.14 2jpkA18 PHE 19 HD2 0.06 0.01 -0.12 -0.04 7.28 7.19 2jpkA18 PHE 19 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2jpkA18 PHE 19 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2jpkA18 GLY 20 H 0.11 0.41 -0.09 -0.55 8.43 8.31 2jpkA18 GLY 20 HA2 -0.13 0.05 0.64 -0.51 4.01 4.06 2jpkA18 GLY 20 HA3 0.03 -0.03 0.32 -0.51 4.01 3.83 2jpkA18 LYS 21 H -0.04 0.17 -0.21 -0.55 8.42 7.79 2jpkA18 LYS 21 HA -0.02 0.13 0.34 -0.75 4.32 4.00 2jpkA18 LYS 21 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.91 2jpkA18 LYS 21 HB3 -0.02 0.21 0.03 -0.04 1.79 1.97 2jpkA18 LYS 21 HG2 -0.03 -0.13 -0.15 -0.04 1.46 1.10 2jpkA18 LYS 21 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 2jpkA18 LYS 21 HD2 -0.04 0.08 -0.05 -0.04 1.69 1.65 2jpkA18 LYS 21 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 2jpkA18 LYS 21 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 2jpkA18 LYS 21 HE3 -0.02 0.07 0.05 -0.04 2.99 3.05 2jpkA18 GLY 22 H -0.04 -0.08 -0.59 -0.55 8.43 7.17 2jpkA18 GLY 22 HA2 -0.02 0.20 0.60 -0.51 4.01 4.28 2jpkA18 GLY 22 HA3 -0.03 -0.11 0.25 -0.51 4.01 3.62 2jpkA18 ALA 23 H -0.03 0.05 0.04 -0.55 8.40 7.91 2jpkA18 ALA 23 HA -0.01 -0.07 0.37 -0.75 4.34 3.87 2jpkA18 ALA 23 HB3 -0.00 0.08 -0.04 -0.04 1.41 1.40 2jpkA18 ILE 24 H -0.01 0.08 -0.01 -0.55 8.25 7.76 2jpkA18 ILE 24 HA 0.00 0.25 0.44 -0.75 4.18 4.13 2jpkA18 ILE 24 HB 0.00 -0.03 0.00 -0.04 1.89 1.83 2jpkA18 ILE 24 HG12 -0.00 -0.12 -0.12 -0.04 1.49 1.21 2jpkA18 ILE 24 HG13 0.01 0.03 -0.04 -0.04 1.21 1.17 2jpkA18 ILE 24 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 2jpkA18 ILE 24 HD13 0.01 0.05 -0.14 -0.04 0.88 0.75 2jpkA18 LYS 25 H 0.00 0.01 -0.10 -0.55 8.42 7.78 2jpkA18 LYS 25 HA 0.01 0.11 0.36 -0.75 4.32 4.05 2jpkA18 LYS 25 HB2 0.01 0.07 -0.01 -0.04 1.87 1.90 2jpkA18 LYS 25 HB3 0.01 -0.00 0.07 -0.04 1.79 1.82 2jpkA18 LYS 25 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 2jpkA18 LYS 25 HG3 0.01 -0.19 -0.02 -0.04 1.46 1.22 2jpkA18 LYS 25 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 2jpkA18 LYS 25 HD3 0.01 0.07 -0.24 -0.04 1.68 1.47 2jpkA18 LYS 25 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2jpkA18 LYS 25 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 2jpkA18 GLU 26 H 0.01 0.05 -0.51 -0.55 8.60 7.60 2jpkA18 GLU 26 HA 0.01 0.03 0.36 -0.75 4.29 3.94 2jpkA18 GLU 26 HB2 0.00 0.24 0.01 -0.04 2.09 2.30 2jpkA18 GLU 26 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2jpkA18 GLU 26 HG2 0.01 -0.18 -0.03 -0.04 2.34 2.10 2jpkA18 GLU 26 HG3 0.01 0.08 0.02 -0.04 2.34 2.40 2jpkA18 GLY 27 H 0.01 0.14 -0.59 -0.55 8.43 7.44 2jpkA18 GLY 27 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 2jpkA18 GLY 27 HA3 0.01 0.17 0.83 -0.51 4.01 4.51 2jpkA18 ASN 28 H 0.01 0.17 -0.01 -0.55 8.53 8.16 2jpkA18 ASN 28 HA -0.01 0.09 0.53 -0.75 4.76 4.61 2jpkA18 ASN 28 HB2 0.01 -0.00 -0.14 -0.04 2.88 2.70 2jpkA18 ASN 28 HB3 0.01 -0.08 0.12 -0.04 2.79 2.79 2jpkA18 ASN 28 HD21 -0.00 0.03 -0.18 -0.04 7.03 6.83 2jpkA18 ASN 28 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 2jpkA18 LYS 29 H -0.00 0.18 0.04 -0.55 8.42 8.08 2jpkA18 LYS 29 HA 0.07 0.17 0.63 -0.75 4.32 4.43 2jpkA18 LYS 29 HB2 0.02 -0.01 0.17 -0.04 1.87 2.01 2jpkA18 LYS 29 HB3 0.07 0.05 0.02 -0.04 1.79 1.88 2jpkA18 LYS 29 HG2 0.05 0.03 0.03 -0.04 1.46 1.54 2jpkA18 LYS 29 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 2jpkA18 LYS 29 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2jpkA18 LYS 29 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2jpkA18 LYS 29 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2jpkA18 LYS 29 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2jpkA18 ASP 30 H -0.07 0.14 0.03 -0.55 8.40 7.95 2jpkA18 ASP 30 HA -0.49 0.15 0.64 -0.75 4.63 4.18 2jpkA18 ASP 30 HB2 -0.57 0.02 0.17 -0.04 2.71 2.29 2jpkA18 ASP 30 HB3 -0.16 0.03 0.09 -0.04 2.70 2.62 2jpkA18 LYS 31 H -0.10 0.51 -0.71 -0.55 8.42 7.57 2jpkA18 LYS 31 HA -0.14 0.18 0.51 -0.75 4.32 4.11 2jpkA18 LYS 31 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.85 2jpkA18 LYS 31 HB3 -0.02 0.00 -0.07 -0.04 1.79 1.66 2jpkA18 LYS 31 HG2 0.06 0.28 0.03 -0.04 1.46 1.79 2jpkA18 LYS 31 HG3 0.12 -0.14 0.05 -0.04 1.46 1.45 2jpkA18 LYS 31 HD2 0.07 -0.02 -0.25 -0.04 1.69 1.45 2jpkA18 LYS 31 HD3 0.06 0.00 -0.05 -0.04 1.68 1.65 2jpkA18 LYS 31 HE2 0.23 -0.02 0.02 -0.04 2.99 3.18 2jpkA18 LYS 31 HE3 0.14 -0.02 -0.06 -0.04 2.99 3.00 2jpkA18 TRP 32 H -0.12 0.18 -0.05 -0.55 7.97 7.44 2jpkA18 TRP 32 HA 0.00 0.12 0.36 -0.75 4.62 4.34 2jpkA18 TRP 32 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 2jpkA18 TRP 32 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 2jpkA18 TRP 32 HD1 0.00 0.10 0.15 -0.04 7.22 7.43 2jpkA18 TRP 32 HE1 0.00 0.04 0.01 -0.04 10.20 10.21 2jpkA18 TRP 32 HE3 0.00 -0.02 -0.38 -0.04 7.59 7.15 2jpkA18 TRP 32 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 2jpkA18 TRP 32 HZ3 0.00 0.03 -0.07 -0.04 7.13 7.05 2jpkA18 TRP 32 HH2 0.00 0.01 -0.03 -0.04 7.19 7.14 2jpkA18 LYS 33 H -0.78 0.12 -0.83 -0.55 8.42 6.37 2jpkA18 LYS 33 HA -0.28 0.05 0.32 -0.75 4.32 3.66 2jpkA18 LYS 33 HB2 -0.37 0.13 -0.01 -0.04 1.87 1.58 2jpkA18 LYS 33 HB3 -0.32 -0.00 0.05 -0.04 1.79 1.47 2jpkA18 LYS 33 HG2 -1.64 -0.19 -0.07 -0.04 1.46 -0.48 2jpkA18 LYS 33 HG3 -0.62 0.05 0.07 -0.04 1.46 0.92 2jpkA18 LYS 33 HD2 -1.02 0.01 -0.01 -0.04 1.69 0.62 2jpkA18 LYS 33 HD3 -1.40 -0.04 -0.01 -0.04 1.68 0.20 2jpkA18 LYS 33 HE2 -0.20 -0.02 0.01 -0.04 2.99 2.74 2jpkA18 LYS 33 HE3 -0.29 0.03 0.02 -0.04 2.99 2.71 2jpkA18 ASN 34 H -0.10 0.41 -0.48 -0.55 8.53 7.81 2jpkA18 ASN 34 HA -0.02 0.14 0.65 -0.75 4.76 4.77 2jpkA18 ASN 34 HB2 -0.05 0.09 0.10 -0.04 2.88 2.98 2jpkA18 ASN 34 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 2jpkA18 ASN 34 HD21 -0.08 -0.07 -0.16 -0.04 7.03 6.68 2jpkA18 ASN 34 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 2jpkA18 ILE 35 H 0.08 0.45 -0.60 -0.55 8.25 7.63 2jpkA18 ILE 35 HA 0.05 0.18 0.59 -0.75 4.18 4.24 2jpkA18 ILE 35 HB 0.12 -0.02 0.03 -0.04 1.89 1.98 2jpkA18 ILE 35 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 2jpkA18 ILE 35 HG13 0.04 0.10 -0.77 -0.04 1.21 0.54 2jpkA18 ILE 35 HG23 0.06 -0.02 0.03 -0.04 0.93 0.97 2jpkA18 ILE 35 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76