============================================================================= 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 1.708 -0.230 -3.627 -99.200 -91.000 TRP6 3 1.020 1.904 1.085 -1.678 -99.200 -91.000 TRP 5 1.040 1.880 -4.576 -9.191 -99.200 -91.000 TRP6 5 1.020 1.387 -2.311 -9.630 -99.200 -91.000 TRP 8 1.040 4.494 -11.972 -6.913 -99.200 -91.000 TRP6 8 1.020 3.499 -13.680 -8.201 -99.200 -91.000 TYR 13 0.840 17.165 -6.990 -12.335 -99.200 -91.000 PHE 15 1.000 15.759 -18.573 -10.676 -99.200 -91.000 PHE 19 1.000 17.566 -19.426 -16.069 -99.200 -91.000 TRP 32 1.040 32.684 -5.112 -10.549 -99.200 -91.000 TRP6 32 1.020 32.493 -5.332 -8.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA12 LYS 1 HA -0.41 -0.11 0.24 -0.75 4.32 3.28 2jpkA12 LYS 1 HB2 -1.27 0.05 0.08 -0.04 1.87 0.70 2jpkA12 LYS 1 HB3 -0.98 -0.13 -0.02 -0.04 1.79 0.61 2jpkA12 LYS 1 HG2 -0.22 0.03 0.06 -0.04 1.46 1.28 2jpkA12 LYS 1 HG3 -0.11 0.04 0.04 -0.04 1.46 1.38 2jpkA12 LYS 1 HD2 0.04 0.05 0.02 -0.04 1.69 1.76 2jpkA12 LYS 1 HD3 -0.14 -0.05 0.02 -0.04 1.68 1.47 2jpkA12 LYS 1 HE2 -0.23 -0.11 0.07 -0.04 2.99 2.67 2jpkA12 LYS 1 HE3 -0.05 0.06 0.04 -0.04 2.99 2.99 2jpkA12 LYS 2 H -0.34 0.11 0.10 -0.55 8.42 7.74 2jpkA12 LYS 2 HA -0.26 0.15 0.38 -0.75 4.32 3.84 2jpkA12 LYS 2 HB2 -0.09 0.03 0.01 -0.04 1.87 1.78 2jpkA12 LYS 2 HB3 -0.14 0.07 0.11 -0.04 1.79 1.79 2jpkA12 LYS 2 HG2 -0.26 -0.24 0.11 -0.04 1.46 1.04 2jpkA12 LYS 2 HG3 -0.11 -0.01 -0.02 -0.04 1.46 1.28 2jpkA12 LYS 2 HD2 -0.07 0.06 0.04 -0.04 1.69 1.67 2jpkA12 LYS 2 HD3 -0.14 0.03 0.10 -0.04 1.68 1.63 2jpkA12 LYS 2 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.94 2jpkA12 LYS 2 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2jpkA12 TRP 3 H -0.48 0.01 -0.29 -0.55 7.97 6.67 2jpkA12 TRP 3 HA -0.84 -0.04 0.30 -0.75 4.62 3.27 2jpkA12 TRP 3 HB2 -0.18 0.31 -0.13 -0.04 3.23 3.19 2jpkA12 TRP 3 HB3 -0.22 -0.11 0.23 -0.04 3.23 3.09 2jpkA12 TRP 3 HD1 -0.77 -0.11 0.02 -0.04 7.22 6.32 2jpkA12 TRP 3 HE1 -0.21 -0.01 0.01 -0.04 10.20 9.95 2jpkA12 TRP 3 HE3 -0.09 -0.01 -0.01 -0.04 7.59 7.44 2jpkA12 TRP 3 HZ2 -0.07 -0.02 0.01 -0.04 7.44 7.32 2jpkA12 TRP 3 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.02 2jpkA12 TRP 3 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.09 2jpkA12 GLY 4 H -0.31 0.10 -0.12 -0.55 8.43 7.55 2jpkA12 GLY 4 HA2 0.11 0.23 0.62 -0.51 4.01 4.45 2jpkA12 GLY 4 HA3 0.00 0.09 0.27 -0.51 4.01 3.86 2jpkA12 TRP 5 H -0.11 0.07 -0.52 -0.55 7.97 6.87 2jpkA12 TRP 5 HA -0.06 0.20 0.58 -0.75 4.62 4.59 2jpkA12 TRP 5 HB2 0.04 -0.04 0.10 -0.04 3.23 3.29 2jpkA12 TRP 5 HB3 0.01 0.08 0.01 -0.04 3.23 3.30 2jpkA12 TRP 5 HD1 -0.14 0.05 -0.24 -0.04 7.22 6.85 2jpkA12 TRP 5 HE1 -0.05 0.04 -0.02 -0.04 10.20 10.12 2jpkA12 TRP 5 HE3 0.03 0.01 0.01 -0.04 7.59 7.60 2jpkA12 TRP 5 HZ2 0.03 0.03 0.01 -0.04 7.44 7.46 2jpkA12 TRP 5 HZ3 0.06 0.04 0.01 -0.04 7.13 7.20 2jpkA12 TRP 5 HH2 0.08 0.04 0.01 -0.04 7.19 7.28 2jpkA12 LEU 6 H 0.24 0.18 0.03 -0.55 8.37 8.27 2jpkA12 LEU 6 HA 0.18 0.09 0.42 -0.75 4.35 4.28 2jpkA12 LEU 6 HB2 0.07 0.06 0.04 -0.04 1.64 1.77 2jpkA12 LEU 6 HB3 0.09 0.03 0.11 -0.04 1.64 1.82 2jpkA12 LEU 6 HG 0.09 -0.08 0.10 -0.04 1.64 1.70 2jpkA12 LEU 6 HD13 0.03 0.03 -0.07 -0.04 0.93 0.88 2jpkA12 LEU 6 HD23 -0.10 0.01 0.05 -0.04 0.89 0.81 2jpkA12 ALA 7 H 0.22 0.08 -0.53 -0.55 8.40 7.62 2jpkA12 ALA 7 HA 0.15 0.10 0.41 -0.75 4.34 4.24 2jpkA12 ALA 7 HB3 0.27 0.06 0.03 -0.04 1.41 1.73 2jpkA12 TRP 8 H 0.48 0.26 -0.46 -0.55 7.97 7.71 2jpkA12 TRP 8 HA 0.04 0.15 0.68 -0.75 4.62 4.74 2jpkA12 TRP 8 HB2 0.11 0.13 0.18 -0.04 3.23 3.60 2jpkA12 TRP 8 HB3 0.04 -0.04 0.04 -0.04 3.23 3.24 2jpkA12 TRP 8 HD1 0.07 -0.15 -0.17 -0.04 7.22 6.94 2jpkA12 TRP 8 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.16 2jpkA12 TRP 8 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 2jpkA12 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 2jpkA12 TRP 8 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 2jpkA12 TRP 8 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.16 2jpkA12 VAL 9 H 0.27 0.26 -0.12 -0.55 8.24 8.11 2jpkA12 VAL 9 HA 0.17 0.08 0.58 -0.75 4.13 4.20 2jpkA12 VAL 9 HB 0.16 0.02 0.10 -0.04 2.12 2.37 2jpkA12 VAL 9 HG13 0.19 -0.02 0.02 -0.04 0.97 1.12 2jpkA12 VAL 9 HG23 0.17 0.03 -0.01 -0.04 0.95 1.10 2jpkA12 ASP 10 H 0.15 0.40 -0.23 -0.55 8.40 8.17 2jpkA12 ASP 10 HA 0.09 -0.00 0.40 -0.75 4.63 4.36 2jpkA12 ASP 10 HB2 0.09 0.14 0.17 -0.04 2.71 3.07 2jpkA12 ASP 10 HB3 0.06 0.00 -0.01 -0.04 2.70 2.72 2jpkA12 PRO 11 HA 0.06 0.06 0.38 -0.51 4.44 4.43 2jpkA12 PRO 11 HB2 -0.06 0.03 -0.04 -0.04 2.28 2.17 2jpkA12 PRO 11 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 2jpkA12 PRO 11 HG2 -0.06 0.16 0.00 -0.04 2.03 2.10 2jpkA12 PRO 11 HG3 -0.09 0.08 0.09 -0.04 2.03 2.06 2jpkA12 PRO 11 HD2 0.09 -0.10 -0.54 -0.04 3.68 3.08 2jpkA12 PRO 11 HD3 0.04 0.17 0.10 -0.04 3.65 3.91 2jpkA12 ALA 12 H 0.08 0.20 -0.65 -0.55 8.40 7.47 2jpkA12 ALA 12 HA -0.01 0.06 0.46 -0.75 4.34 4.10 2jpkA12 ALA 12 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 2jpkA12 TYR 13 H 0.21 0.70 0.04 -0.55 8.29 8.69 2jpkA12 TYR 13 HA 0.05 0.02 0.42 -0.75 4.56 4.29 2jpkA12 TYR 13 HB2 0.05 0.17 0.20 -0.04 3.06 3.43 2jpkA12 TYR 13 HB3 0.04 0.03 0.05 -0.04 2.98 3.06 2jpkA12 TYR 13 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.10 2jpkA12 TYR 13 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 2jpkA12 GLU 14 H 0.20 0.44 -0.15 -0.55 8.60 8.54 2jpkA12 GLU 14 HA 0.14 0.02 0.35 -0.75 4.29 4.04 2jpkA12 GLU 14 HB2 0.11 0.08 0.05 -0.04 2.09 2.30 2jpkA12 GLU 14 HB3 0.08 -0.03 0.03 -0.04 1.99 2.04 2jpkA12 GLU 14 HG2 0.10 0.24 0.12 -0.04 2.34 2.75 2jpkA12 GLU 14 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2jpkA12 PHE 15 H 0.21 0.29 -0.72 -0.55 8.34 7.58 2jpkA12 PHE 15 HA 0.02 0.02 0.49 -0.75 4.62 4.40 2jpkA12 PHE 15 HB2 -0.03 0.27 0.23 -0.04 3.15 3.58 2jpkA12 PHE 15 HB3 -0.09 0.09 0.15 -0.04 3.06 3.17 2jpkA12 PHE 15 HD2 -0.16 0.01 -0.04 -0.04 7.28 7.05 2jpkA12 PHE 15 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.24 2jpkA12 PHE 15 HZ 0.08 -0.01 -0.01 -0.04 7.32 7.35 2jpkA12 ILE 16 H 0.09 0.50 -0.03 -0.55 8.25 8.26 2jpkA12 ILE 16 HA 0.02 -0.01 0.39 -0.75 4.18 3.83 2jpkA12 ILE 16 HB -0.11 0.16 0.11 -0.04 1.89 2.01 2jpkA12 ILE 16 HG12 -0.06 0.26 0.14 -0.04 1.49 1.78 2jpkA12 ILE 16 HG13 -0.22 -0.05 0.03 -0.04 1.21 0.93 2jpkA12 ILE 16 HG23 -0.04 -0.03 0.01 -0.04 0.93 0.83 2jpkA12 ILE 16 HD13 -0.10 -0.02 -0.00 -0.04 0.88 0.71 2jpkA12 LYS 17 H 0.04 0.32 -0.63 -0.55 8.42 7.59 2jpkA12 LYS 17 HA 0.02 0.04 0.36 -0.75 4.32 3.98 2jpkA12 LYS 17 HB2 0.02 0.30 0.11 -0.04 1.87 2.26 2jpkA12 LYS 17 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 2jpkA12 LYS 17 HG2 0.10 -0.04 -0.03 -0.04 1.46 1.45 2jpkA12 LYS 17 HG3 0.12 0.02 0.02 -0.04 1.46 1.58 2jpkA12 LYS 17 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 2jpkA12 LYS 17 HD3 0.03 -0.04 0.02 -0.04 1.68 1.66 2jpkA12 LYS 17 HE2 0.17 0.01 -0.06 -0.04 2.99 3.07 2jpkA12 LYS 17 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2jpkA12 GLY 18 H -0.08 0.43 -0.24 -0.55 8.43 7.99 2jpkA12 GLY 18 HA2 -0.07 0.09 0.71 -0.51 4.01 4.22 2jpkA12 GLY 18 HA3 -0.15 0.05 0.31 -0.51 4.01 3.71 2jpkA12 PHE 19 H 0.01 0.33 -0.14 -0.55 8.34 7.99 2jpkA12 PHE 19 HA -0.16 0.05 0.44 -0.75 4.62 4.19 2jpkA12 PHE 19 HB2 -0.11 0.07 0.09 -0.04 3.15 3.16 2jpkA12 PHE 19 HB3 -0.05 0.02 -0.02 -0.04 3.06 2.96 2jpkA12 PHE 19 HD2 -0.12 0.01 -0.03 -0.04 7.28 7.10 2jpkA12 PHE 19 HE2 0.11 -0.02 -0.00 -0.04 7.38 7.43 2jpkA12 PHE 19 HZ 0.08 -0.02 0.00 -0.04 7.32 7.34 2jpkA12 GLY 20 H 0.03 0.30 -0.49 -0.55 8.43 7.73 2jpkA12 GLY 20 HA2 -0.06 0.09 0.44 -0.51 4.01 3.97 2jpkA12 GLY 20 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.81 2jpkA12 LYS 21 H -0.05 0.27 -0.04 -0.55 8.42 8.05 2jpkA12 LYS 21 HA -0.03 0.11 0.47 -0.75 4.32 4.11 2jpkA12 LYS 21 HB2 -0.06 -0.03 0.13 -0.04 1.87 1.86 2jpkA12 LYS 21 HB3 -0.05 0.27 0.23 -0.04 1.79 2.20 2jpkA12 LYS 21 HG2 -0.05 -0.12 -0.07 -0.04 1.46 1.18 2jpkA12 LYS 21 HG3 -0.06 0.00 -0.05 -0.04 1.46 1.31 2jpkA12 LYS 21 HD2 -0.06 0.10 0.11 -0.04 1.69 1.80 2jpkA12 LYS 21 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 2jpkA12 LYS 21 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 2jpkA12 LYS 21 HE3 -0.06 0.02 0.04 -0.04 2.99 2.95 2jpkA12 GLY 22 H -0.04 0.04 -0.56 -0.55 8.43 7.32 2jpkA12 GLY 22 HA2 -0.03 0.23 0.76 -0.51 4.01 4.45 2jpkA12 GLY 22 HA3 -0.03 0.02 0.26 -0.51 4.01 3.75 2jpkA12 ALA 23 H -0.02 0.51 -0.43 -0.55 8.40 7.91 2jpkA12 ALA 23 HA -0.01 0.04 0.50 -0.75 4.34 4.11 2jpkA12 ALA 23 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 2jpkA12 ILE 24 H -0.01 0.39 0.28 -0.55 8.25 8.36 2jpkA12 ILE 24 HA 0.00 -0.00 0.35 -0.75 4.18 3.78 2jpkA12 ILE 24 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 2jpkA12 ILE 24 HG12 -0.01 0.22 0.12 -0.04 1.49 1.78 2jpkA12 ILE 24 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 2jpkA12 ILE 24 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 2jpkA12 ILE 24 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 2jpkA12 LYS 25 H 0.00 0.02 -0.28 -0.55 8.42 7.60 2jpkA12 LYS 25 HA 0.01 0.11 0.38 -0.75 4.32 4.07 2jpkA12 LYS 25 HB2 0.01 -0.09 0.08 -0.04 1.87 1.83 2jpkA12 LYS 25 HB3 0.01 0.07 -0.00 -0.04 1.79 1.82 2jpkA12 LYS 25 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 2jpkA12 LYS 25 HG3 0.00 -0.05 0.03 -0.04 1.46 1.40 2jpkA12 LYS 25 HD2 -0.00 -0.10 0.05 -0.04 1.69 1.59 2jpkA12 LYS 25 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 2jpkA12 LYS 25 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2jpkA12 LYS 25 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 2jpkA12 GLU 26 H 0.01 0.04 -0.12 -0.55 8.60 7.98 2jpkA12 GLU 26 HA 0.01 0.04 0.35 -0.75 4.29 3.94 2jpkA12 GLU 26 HB2 0.01 0.07 -0.01 -0.04 2.09 2.13 2jpkA12 GLU 26 HB3 0.02 0.02 0.04 -0.04 1.99 2.03 2jpkA12 GLU 26 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2jpkA12 GLU 26 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2jpkA12 GLY 27 H 0.01 0.07 -0.82 -0.55 8.43 7.14 2jpkA12 GLY 27 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 2jpkA12 GLY 27 HA3 0.03 0.18 0.79 -0.51 4.01 4.50 2jpkA12 ASN 28 H 0.02 0.15 0.03 -0.55 8.53 8.17 2jpkA12 ASN 28 HA 0.00 0.07 0.31 -0.75 4.76 4.38 2jpkA12 ASN 28 HB2 0.00 -0.00 0.04 -0.04 2.88 2.88 2jpkA12 ASN 28 HB3 0.01 -0.02 0.11 -0.04 2.79 2.85 2jpkA12 ASN 28 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.84 2jpkA12 ASN 28 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 2jpkA12 LYS 29 H 0.02 0.28 0.29 -0.55 8.42 8.47 2jpkA12 LYS 29 HA 0.10 0.13 0.53 -0.75 4.32 4.32 2jpkA12 LYS 29 HB2 0.06 -0.05 0.18 -0.04 1.87 2.02 2jpkA12 LYS 29 HB3 0.11 -0.02 0.02 -0.04 1.79 1.86 2jpkA12 LYS 29 HG2 0.08 -0.04 0.02 -0.04 1.46 1.47 2jpkA12 LYS 29 HG3 0.06 0.15 -0.05 -0.04 1.46 1.58 2jpkA12 LYS 29 HD2 0.06 0.03 0.05 -0.04 1.69 1.79 2jpkA12 LYS 29 HD3 0.08 -0.07 0.02 -0.04 1.68 1.68 2jpkA12 LYS 29 HE2 0.07 -0.07 0.01 -0.04 2.99 2.96 2jpkA12 LYS 29 HE3 0.05 0.07 0.01 -0.04 2.99 3.08 2jpkA12 ASP 30 H -0.03 0.17 0.03 -0.55 8.40 8.02 2jpkA12 ASP 30 HA -0.42 0.13 0.65 -0.75 4.63 4.24 2jpkA12 ASP 30 HB2 -0.22 0.08 0.20 -0.04 2.71 2.73 2jpkA12 ASP 30 HB3 -0.45 0.01 0.16 -0.04 2.70 2.37 2jpkA12 LYS 31 H -0.06 0.50 -0.75 -0.55 8.42 7.56 2jpkA12 LYS 31 HA -0.13 0.18 0.55 -0.75 4.32 4.17 2jpkA12 LYS 31 HB2 -0.01 0.00 0.01 -0.04 1.87 1.84 2jpkA12 LYS 31 HB3 -0.01 0.00 -0.09 -0.04 1.79 1.65 2jpkA12 LYS 31 HG2 0.07 0.13 0.00 -0.04 1.46 1.62 2jpkA12 LYS 31 HG3 0.13 -0.05 0.01 -0.04 1.46 1.51 2jpkA12 LYS 31 HD2 0.07 -0.04 -0.49 -0.04 1.69 1.19 2jpkA12 LYS 31 HD3 0.06 0.01 -0.10 -0.04 1.68 1.61 2jpkA12 LYS 31 HE2 0.16 0.05 -0.03 -0.04 2.99 3.13 2jpkA12 LYS 31 HE3 0.29 -0.08 -0.11 -0.04 2.99 3.05 2jpkA12 TRP 32 H -0.11 0.19 -0.05 -0.55 7.97 7.46 2jpkA12 TRP 32 HA 0.00 0.10 0.39 -0.75 4.62 4.36 2jpkA12 TRP 32 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 2jpkA12 TRP 32 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 2jpkA12 TRP 32 HD1 0.01 0.14 0.16 -0.04 7.22 7.49 2jpkA12 TRP 32 HE1 0.01 0.04 0.01 -0.04 10.20 10.22 2jpkA12 TRP 32 HE3 0.00 0.01 -0.39 -0.04 7.59 7.17 2jpkA12 TRP 32 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.39 2jpkA12 TRP 32 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 2jpkA12 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2jpkA12 LYS 33 H -0.98 0.10 -0.57 -0.55 8.42 6.42 2jpkA12 LYS 33 HA -0.24 0.09 0.37 -0.75 4.32 3.78 2jpkA12 LYS 33 HB2 -0.47 0.13 -0.04 -0.04 1.87 1.45 2jpkA12 LYS 33 HB3 -0.43 0.01 0.06 -0.04 1.79 1.39 2jpkA12 LYS 33 HG2 -3.18 -0.11 -0.04 -0.04 1.46 -1.91 2jpkA12 LYS 33 HG3 -1.10 0.09 0.03 -0.04 1.46 0.44 2jpkA12 LYS 33 HD2 -0.61 0.01 0.01 -0.04 1.69 1.05 2jpkA12 LYS 33 HD3 -0.79 -0.03 0.01 -0.04 1.68 0.83 2jpkA12 LYS 33 HE2 -0.23 -0.02 0.02 -0.04 2.99 2.72 2jpkA12 LYS 33 HE3 -0.35 0.07 0.02 -0.04 2.99 2.68 2jpkA12 ASN 34 H -0.16 0.25 -0.57 -0.55 8.53 7.51 2jpkA12 ASN 34 HA -0.06 0.14 0.63 -0.75 4.76 4.72 2jpkA12 ASN 34 HB2 -0.09 0.03 0.08 -0.04 2.88 2.86 2jpkA12 ASN 34 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.78 2jpkA12 ASN 34 HD21 -0.13 -0.03 -0.14 -0.04 7.03 6.69 2jpkA12 ASN 34 HD22 -0.08 -0.03 -0.04 -0.04 7.74 7.55 2jpkA12 ILE 35 H 0.03 0.30 -0.72 -0.55 8.25 7.32 2jpkA12 ILE 35 HA 0.03 0.17 0.58 -0.75 4.18 4.21 2jpkA12 ILE 35 HB 0.10 0.00 0.02 -0.04 1.89 1.97 2jpkA12 ILE 35 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.41 2jpkA12 ILE 35 HG13 0.02 0.10 -0.76 -0.04 1.21 0.53 2jpkA12 ILE 35 HG23 0.05 -0.01 0.03 -0.04 0.93 0.96 2jpkA12 ILE 35 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76