============================================================================= 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 -1.081 -2.166 -3.533 -99.200 -91.000 TRP6 3 1.020 -1.199 -0.795 -1.616 -99.200 -91.000 TRP 5 1.040 0.693 -6.834 -8.886 -99.200 -91.000 TRP6 5 1.020 -0.431 -4.889 -9.607 -99.200 -91.000 TRP 8 1.040 5.061 -12.606 -4.900 -99.200 -91.000 TRP6 8 1.020 4.341 -14.619 -5.898 -99.200 -91.000 TYR 13 0.840 16.145 -6.388 -11.389 -99.200 -91.000 PHE 15 1.000 17.184 -17.193 -6.080 -99.200 -91.000 PHE 19 1.000 19.080 -19.275 -12.286 -99.200 -91.000 TRP 32 1.040 36.179 -15.425 -18.658 -99.200 -91.000 TRP6 32 1.020 37.991 -16.559 -17.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA20 LYS 1 HA -0.36 -0.04 0.22 -0.75 4.32 3.39 2jpkA20 LYS 1 HB2 -0.11 0.07 0.07 -0.04 1.87 1.85 2jpkA20 LYS 1 HB3 -0.44 -0.18 -0.05 -0.04 1.79 1.08 2jpkA20 LYS 1 HG2 -0.18 -0.08 0.05 -0.04 1.46 1.21 2jpkA20 LYS 1 HG3 -0.15 0.03 0.09 -0.04 1.46 1.38 2jpkA20 LYS 1 HD2 0.07 0.03 0.03 -0.04 1.69 1.78 2jpkA20 LYS 1 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 2jpkA20 LYS 1 HE2 -0.12 -0.09 0.02 -0.04 2.99 2.77 2jpkA20 LYS 1 HE3 0.34 0.03 0.02 -0.04 2.99 3.34 2jpkA20 LYS 2 H -0.37 0.12 0.10 -0.55 8.42 7.71 2jpkA20 LYS 2 HA -0.42 0.14 0.36 -0.75 4.32 3.64 2jpkA20 LYS 2 HB2 -0.15 0.06 0.05 -0.04 1.87 1.79 2jpkA20 LYS 2 HB3 -0.20 0.04 0.12 -0.04 1.79 1.72 2jpkA20 LYS 2 HG2 -0.27 -0.17 0.07 -0.04 1.46 1.05 2jpkA20 LYS 2 HG3 -0.17 -0.06 -0.16 -0.04 1.46 1.03 2jpkA20 LYS 2 HD2 -0.09 0.07 0.01 -0.04 1.69 1.64 2jpkA20 LYS 2 HD3 -0.11 0.03 0.04 -0.04 1.68 1.59 2jpkA20 LYS 2 HE2 -0.15 -0.14 -0.02 -0.04 2.99 2.64 2jpkA20 LYS 2 HE3 -0.10 0.06 -0.01 -0.04 2.99 2.90 2jpkA20 TRP 3 H -0.50 -0.00 -0.44 -0.55 7.97 6.47 2jpkA20 TRP 3 HA -0.86 -0.04 0.29 -0.75 4.62 3.25 2jpkA20 TRP 3 HB2 -0.18 0.28 0.08 -0.04 3.23 3.37 2jpkA20 TRP 3 HB3 -0.24 -0.13 0.21 -0.04 3.23 3.03 2jpkA20 TRP 3 HD1 -0.65 -0.15 -0.01 -0.04 7.22 6.37 2jpkA20 TRP 3 HE1 -0.19 -0.03 0.02 -0.04 10.20 9.96 2jpkA20 TRP 3 HE3 -0.09 -0.04 -0.01 -0.04 7.59 7.42 2jpkA20 TRP 3 HZ2 -0.07 -0.03 0.02 -0.04 7.44 7.31 2jpkA20 TRP 3 HZ3 -0.05 -0.04 0.00 -0.04 7.13 7.00 2jpkA20 TRP 3 HH2 -0.05 -0.04 0.01 -0.04 7.19 7.07 2jpkA20 GLY 4 H -0.37 0.10 -0.11 -0.55 8.43 7.51 2jpkA20 GLY 4 HA2 0.05 0.22 0.60 -0.51 4.01 4.37 2jpkA20 GLY 4 HA3 -0.16 0.09 0.26 -0.51 4.01 3.69 2jpkA20 TRP 5 H -0.15 0.07 -0.53 -0.55 7.97 6.82 2jpkA20 TRP 5 HA -0.08 0.20 0.58 -0.75 4.62 4.57 2jpkA20 TRP 5 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2jpkA20 TRP 5 HB3 0.01 0.09 0.01 -0.04 3.23 3.30 2jpkA20 TRP 5 HD1 -0.16 0.05 -0.24 -0.04 7.22 6.82 2jpkA20 TRP 5 HE1 -0.07 0.04 -0.03 -0.04 10.20 10.10 2jpkA20 TRP 5 HE3 0.02 0.01 0.01 -0.04 7.59 7.59 2jpkA20 TRP 5 HZ2 0.02 0.02 0.01 -0.04 7.44 7.45 2jpkA20 TRP 5 HZ3 0.03 0.04 0.01 -0.04 7.13 7.17 2jpkA20 TRP 5 HH2 0.06 0.04 0.01 -0.04 7.19 7.26 2jpkA20 LEU 6 H 0.24 0.17 0.03 -0.55 8.37 8.27 2jpkA20 LEU 6 HA 0.20 0.12 0.49 -0.75 4.35 4.40 2jpkA20 LEU 6 HB2 0.10 0.05 0.05 -0.04 1.64 1.81 2jpkA20 LEU 6 HB3 0.13 0.03 0.10 -0.04 1.64 1.85 2jpkA20 LEU 6 HG 0.11 -0.06 0.08 -0.04 1.64 1.72 2jpkA20 LEU 6 HD13 0.04 0.02 -0.06 -0.04 0.93 0.89 2jpkA20 LEU 6 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 2jpkA20 ALA 7 H 0.20 0.10 -0.35 -0.55 8.40 7.81 2jpkA20 ALA 7 HA 0.18 0.11 0.41 -0.75 4.34 4.28 2jpkA20 ALA 7 HB3 0.26 0.06 0.06 -0.04 1.41 1.74 2jpkA20 TRP 8 H 0.46 0.18 -0.60 -0.55 7.97 7.46 2jpkA20 TRP 8 HA 0.07 0.15 0.67 -0.75 4.62 4.76 2jpkA20 TRP 8 HB2 0.13 0.16 0.16 -0.04 3.23 3.63 2jpkA20 TRP 8 HB3 0.07 -0.04 0.03 -0.04 3.23 3.25 2jpkA20 TRP 8 HD1 0.08 -0.17 -0.28 -0.04 7.22 6.80 2jpkA20 TRP 8 HE1 0.05 -0.03 -0.02 -0.04 10.20 10.16 2jpkA20 TRP 8 HE3 0.04 -0.01 0.01 -0.04 7.59 7.59 2jpkA20 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 2jpkA20 TRP 8 HZ3 0.02 -0.00 0.00 -0.04 7.13 7.10 2jpkA20 TRP 8 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.17 2jpkA20 VAL 9 H 0.30 0.21 -0.18 -0.55 8.24 8.02 2jpkA20 VAL 9 HA 0.19 0.06 0.54 -0.75 4.13 4.16 2jpkA20 VAL 9 HB 0.19 0.04 0.13 -0.04 2.12 2.44 2jpkA20 VAL 9 HG13 0.22 -0.01 0.00 -0.04 0.97 1.14 2jpkA20 VAL 9 HG23 0.18 -0.02 0.00 -0.04 0.95 1.08 2jpkA20 ASP 10 H 0.18 0.35 -0.28 -0.55 8.40 8.10 2jpkA20 ASP 10 HA 0.12 0.01 0.37 -0.75 4.63 4.38 2jpkA20 ASP 10 HB2 0.12 0.12 0.14 -0.04 2.71 3.05 2jpkA20 ASP 10 HB3 0.08 0.01 -0.02 -0.04 2.70 2.73 2jpkA20 PRO 11 HA 0.08 0.07 0.40 -0.51 4.44 4.48 2jpkA20 PRO 11 HB2 0.06 0.03 -0.04 -0.04 2.28 2.28 2jpkA20 PRO 11 HB3 0.04 0.02 0.08 -0.04 2.02 2.11 2jpkA20 PRO 11 HG2 0.01 0.16 0.06 -0.04 2.03 2.22 2jpkA20 PRO 11 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2jpkA20 PRO 11 HD2 0.14 -0.11 -0.54 -0.04 3.68 3.12 2jpkA20 PRO 11 HD3 0.09 0.17 0.10 -0.04 3.65 3.97 2jpkA20 ALA 12 H 0.12 0.31 -0.43 -0.55 8.40 7.86 2jpkA20 ALA 12 HA 0.10 0.04 0.44 -0.75 4.34 4.17 2jpkA20 ALA 12 HB3 0.08 0.01 0.13 -0.04 1.41 1.58 2jpkA20 TYR 13 H 0.23 0.74 -0.03 -0.55 8.29 8.69 2jpkA20 TYR 13 HA 0.08 -0.00 0.37 -0.75 4.56 4.25 2jpkA20 TYR 13 HB2 0.07 0.23 0.19 -0.04 3.06 3.51 2jpkA20 TYR 13 HB3 0.06 0.04 0.02 -0.04 2.98 3.05 2jpkA20 TYR 13 HD2 0.05 -0.01 -0.02 -0.04 7.15 7.13 2jpkA20 TYR 13 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.80 2jpkA20 GLU 14 H 0.20 0.38 -0.33 -0.55 8.60 8.30 2jpkA20 GLU 14 HA 0.12 0.02 0.38 -0.75 4.29 4.05 2jpkA20 GLU 14 HB2 0.07 0.12 0.11 -0.04 2.09 2.35 2jpkA20 GLU 14 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 2jpkA20 GLU 14 HG2 0.07 0.05 0.07 -0.04 2.34 2.48 2jpkA20 GLU 14 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2jpkA20 PHE 15 H 0.24 0.37 -0.42 -0.55 8.34 7.97 2jpkA20 PHE 15 HA 0.04 0.06 0.52 -0.75 4.62 4.48 2jpkA20 PHE 15 HB2 -0.02 0.20 0.26 -0.04 3.15 3.55 2jpkA20 PHE 15 HB3 -0.05 -0.02 0.06 -0.04 3.06 3.01 2jpkA20 PHE 15 HD2 -0.05 0.01 -0.00 -0.04 7.28 7.19 2jpkA20 PHE 15 HE2 -0.07 -0.01 0.00 -0.04 7.38 7.26 2jpkA20 PHE 15 HZ -0.06 -0.01 0.00 -0.04 7.32 7.21 2jpkA20 ILE 16 H 0.21 0.65 0.05 -0.55 8.25 8.61 2jpkA20 ILE 16 HA 0.30 -0.02 0.39 -0.75 4.18 4.10 2jpkA20 ILE 16 HB 0.00 0.07 0.00 -0.04 1.89 1.92 2jpkA20 ILE 16 HG12 0.06 0.26 0.06 -0.04 1.49 1.83 2jpkA20 ILE 16 HG13 -0.02 -0.03 -0.03 -0.04 1.21 1.09 2jpkA20 ILE 16 HG23 0.07 -0.02 -0.04 -0.04 0.93 0.89 2jpkA20 ILE 16 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.88 2jpkA20 LYS 17 H 0.17 0.43 -0.52 -0.55 8.42 7.95 2jpkA20 LYS 17 HA 0.13 -0.05 0.30 -0.75 4.32 3.94 2jpkA20 LYS 17 HB2 0.11 0.26 0.09 -0.04 1.87 2.29 2jpkA20 LYS 17 HB3 0.08 -0.06 0.02 -0.04 1.79 1.78 2jpkA20 LYS 17 HG2 0.34 0.01 0.01 -0.04 1.46 1.78 2jpkA20 LYS 17 HG3 0.19 -0.05 -0.10 -0.04 1.46 1.45 2jpkA20 LYS 17 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.70 2jpkA20 LYS 17 HD3 0.11 -0.06 0.04 -0.04 1.68 1.73 2jpkA20 LYS 17 HE2 0.28 -0.01 -0.03 -0.04 2.99 3.18 2jpkA20 LYS 17 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 2jpkA20 GLY 18 H 0.13 0.26 -0.58 -0.55 8.43 7.69 2jpkA20 GLY 18 HA2 0.05 0.16 0.94 -0.51 4.01 4.64 2jpkA20 GLY 18 HA3 0.05 0.03 0.26 -0.51 4.01 3.85 2jpkA20 PHE 19 H 0.28 0.55 0.23 -0.55 8.34 8.85 2jpkA20 PHE 19 HA 0.08 0.10 0.59 -0.75 4.62 4.63 2jpkA20 PHE 19 HB2 0.26 -0.02 0.09 -0.04 3.15 3.44 2jpkA20 PHE 19 HB3 0.21 0.02 -0.04 -0.04 3.06 3.20 2jpkA20 PHE 19 HD2 0.09 0.00 -0.12 -0.04 7.28 7.21 2jpkA20 PHE 19 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 2jpkA20 PHE 19 HZ 0.00 -0.03 0.00 -0.04 7.32 7.25 2jpkA20 GLY 20 H 0.17 0.32 -0.13 -0.55 8.43 8.26 2jpkA20 GLY 20 HA2 -0.08 0.10 0.54 -0.51 4.01 4.07 2jpkA20 GLY 20 HA3 0.06 -0.07 0.37 -0.51 4.01 3.85 2jpkA20 LYS 21 H 0.03 0.09 -0.19 -0.55 8.42 7.80 2jpkA20 LYS 21 HA 0.06 0.08 0.31 -0.75 4.32 4.01 2jpkA20 LYS 21 HB2 0.04 -0.12 0.19 -0.04 1.87 1.94 2jpkA20 LYS 21 HB3 0.04 0.21 0.06 -0.04 1.79 2.06 2jpkA20 LYS 21 HG2 0.02 -0.22 -0.22 -0.04 1.46 1.00 2jpkA20 LYS 21 HG3 0.02 0.04 -0.03 -0.04 1.46 1.45 2jpkA20 LYS 21 HD2 0.00 0.06 -0.09 -0.04 1.69 1.62 2jpkA20 LYS 21 HD3 0.01 -0.02 -0.38 -0.04 1.68 1.25 2jpkA20 LYS 21 HE2 0.01 -0.01 -0.13 -0.04 2.99 2.81 2jpkA20 LYS 21 HE3 0.01 -0.08 -0.13 -0.04 2.99 2.76 2jpkA20 GLY 22 H 0.04 0.00 0.16 -0.55 8.43 8.09 2jpkA20 GLY 22 HA2 0.02 0.11 0.36 -0.51 4.01 4.00 2jpkA20 GLY 22 HA3 0.03 0.13 0.39 -0.51 4.01 4.05 2jpkA20 ALA 23 H 0.03 0.13 0.12 -0.55 8.40 8.13 2jpkA20 ALA 23 HA 0.03 0.13 0.59 -0.75 4.34 4.34 2jpkA20 ALA 23 HB3 0.03 0.04 0.18 -0.04 1.41 1.62 2jpkA20 ILE 24 H 0.02 0.75 -0.12 -0.55 8.25 8.36 2jpkA20 ILE 24 HA 0.02 0.01 0.49 -0.75 4.18 3.95 2jpkA20 ILE 24 HB 0.02 0.05 0.05 -0.04 1.89 1.97 2jpkA20 ILE 24 HG12 0.02 0.04 -0.10 -0.04 1.49 1.42 2jpkA20 ILE 24 HG13 0.02 0.06 0.00 -0.04 1.21 1.25 2jpkA20 ILE 24 HG23 0.02 0.00 0.02 -0.04 0.93 0.94 2jpkA20 ILE 24 HD13 0.03 0.00 -0.10 -0.04 0.88 0.76 2jpkA20 LYS 25 H 0.02 0.11 -0.09 -0.55 8.42 7.91 2jpkA20 LYS 25 HA 0.01 0.14 0.44 -0.75 4.32 4.17 2jpkA20 LYS 25 HB2 0.01 0.06 0.01 -0.04 1.87 1.92 2jpkA20 LYS 25 HB3 0.02 0.03 0.09 -0.04 1.79 1.88 2jpkA20 LYS 25 HG2 0.02 -0.21 0.01 -0.04 1.46 1.24 2jpkA20 LYS 25 HG3 0.02 0.06 -0.05 -0.04 1.46 1.45 2jpkA20 LYS 25 HD2 0.02 -0.03 0.12 -0.04 1.69 1.77 2jpkA20 LYS 25 HD3 0.03 0.01 0.06 -0.04 1.68 1.73 2jpkA20 LYS 25 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 2jpkA20 LYS 25 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 2jpkA20 GLU 26 H 0.02 0.02 -0.38 -0.55 8.60 7.71 2jpkA20 GLU 26 HA 0.01 0.10 0.42 -0.75 4.29 4.07 2jpkA20 GLU 26 HB2 0.01 0.09 -0.02 -0.04 2.09 2.13 2jpkA20 GLU 26 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2jpkA20 GLU 26 HG2 0.02 -0.14 0.02 -0.04 2.34 2.19 2jpkA20 GLU 26 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 2jpkA20 GLY 27 H 0.01 0.05 -0.46 -0.55 8.43 7.48 2jpkA20 GLY 27 HA2 0.02 0.09 0.21 -0.51 4.01 3.81 2jpkA20 GLY 27 HA3 0.01 0.21 0.88 -0.51 4.01 4.60 2jpkA20 ASN 28 H 0.02 0.15 0.08 -0.55 8.53 8.24 2jpkA20 ASN 28 HA -0.00 0.10 0.44 -0.75 4.76 4.54 2jpkA20 ASN 28 HB2 0.03 -0.01 0.09 -0.04 2.88 2.94 2jpkA20 ASN 28 HB3 0.02 -0.03 0.04 -0.04 2.79 2.79 2jpkA20 ASN 28 HD21 0.02 0.03 -0.14 -0.04 7.03 6.89 2jpkA20 ASN 28 HD22 0.02 -0.11 -0.05 -0.04 7.74 7.56 2jpkA20 LYS 29 H 0.01 0.55 0.12 -0.55 8.42 8.54 2jpkA20 LYS 29 HA 0.08 0.14 0.52 -0.75 4.32 4.30 2jpkA20 LYS 29 HB2 0.02 -0.07 0.20 -0.04 1.87 1.97 2jpkA20 LYS 29 HB3 0.07 0.02 0.03 -0.04 1.79 1.87 2jpkA20 LYS 29 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 2jpkA20 LYS 29 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 2jpkA20 LYS 29 HD2 0.01 0.03 0.10 -0.04 1.69 1.79 2jpkA20 LYS 29 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2jpkA20 LYS 29 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2jpkA20 LYS 29 HE3 0.01 0.10 0.12 -0.04 2.99 3.18 2jpkA20 ASP 30 H -0.05 0.19 0.05 -0.55 8.40 8.04 2jpkA20 ASP 30 HA -0.39 0.15 0.65 -0.75 4.63 4.28 2jpkA20 ASP 30 HB2 -0.23 0.05 0.19 -0.04 2.71 2.67 2jpkA20 ASP 30 HB3 -0.48 0.02 0.16 -0.04 2.70 2.36 2jpkA20 LYS 31 H -0.06 0.51 -0.78 -0.55 8.42 7.54 2jpkA20 LYS 31 HA -0.14 0.17 0.55 -0.75 4.32 4.15 2jpkA20 LYS 31 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.84 2jpkA20 LYS 31 HB3 -0.02 -0.09 -0.14 -0.04 1.79 1.51 2jpkA20 LYS 31 HG2 0.06 0.08 -0.05 -0.04 1.46 1.50 2jpkA20 LYS 31 HG3 0.12 -0.01 -0.05 -0.04 1.46 1.48 2jpkA20 LYS 31 HD2 0.05 -0.01 -0.44 -0.04 1.69 1.24 2jpkA20 LYS 31 HD3 0.05 0.00 -0.14 -0.04 1.68 1.55 2jpkA20 LYS 31 HE2 0.28 -0.08 -0.10 -0.04 2.99 3.05 2jpkA20 LYS 31 HE3 0.14 -0.00 -0.17 -0.04 2.99 2.92 2jpkA20 TRP 32 H -0.11 0.17 -0.07 -0.55 7.97 7.41 2jpkA20 TRP 32 HA -0.01 0.14 0.39 -0.75 4.62 4.38 2jpkA20 TRP 32 HB2 -0.01 0.03 0.03 -0.04 3.23 3.25 2jpkA20 TRP 32 HB3 -0.01 0.05 0.09 -0.04 3.23 3.32 2jpkA20 TRP 32 HD1 -0.00 0.14 0.15 -0.04 7.22 7.47 2jpkA20 TRP 32 HE1 -0.00 0.03 0.01 -0.04 10.20 10.20 2jpkA20 TRP 32 HE3 -0.00 0.01 -0.39 -0.04 7.59 7.16 2jpkA20 TRP 32 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 2jpkA20 TRP 32 HZ3 -0.00 0.03 -0.06 -0.04 7.13 7.05 2jpkA20 TRP 32 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 2jpkA20 LYS 33 H -1.00 0.09 -0.56 -0.55 8.42 6.39 2jpkA20 LYS 33 HA -0.26 0.08 0.36 -0.75 4.32 3.75 2jpkA20 LYS 33 HB2 -0.48 0.12 -0.04 -0.04 1.87 1.43 2jpkA20 LYS 33 HB3 -0.44 0.01 0.06 -0.04 1.79 1.39 2jpkA20 LYS 33 HG2 -3.20 -0.11 -0.04 -0.04 1.46 -1.93 2jpkA20 LYS 33 HG3 -1.11 0.08 0.03 -0.04 1.46 0.43 2jpkA20 LYS 33 HD2 -0.62 0.02 0.01 -0.04 1.69 1.05 2jpkA20 LYS 33 HD3 -0.79 -0.03 0.01 -0.04 1.68 0.83 2jpkA20 LYS 33 HE2 -0.36 0.06 0.02 -0.04 2.99 2.66 2jpkA20 LYS 33 HE3 -0.21 0.01 0.01 -0.04 2.99 2.75 2jpkA20 ASN 34 H -0.16 0.25 -0.65 -0.55 8.53 7.43 2jpkA20 ASN 34 HA -0.06 0.11 0.55 -0.75 4.76 4.60 2jpkA20 ASN 34 HB2 -0.08 0.09 0.10 -0.04 2.88 2.96 2jpkA20 ASN 34 HB3 -0.03 0.00 0.08 -0.04 2.79 2.80 2jpkA20 ASN 34 HD21 -0.13 -0.04 -0.10 -0.04 7.03 6.71 2jpkA20 ASN 34 HD22 -0.08 -0.03 -0.02 -0.04 7.74 7.56 2jpkA20 ILE 35 H 0.03 0.28 -0.70 -0.55 8.25 7.31 2jpkA20 ILE 35 HA 0.03 0.18 0.54 -0.75 4.18 4.16 2jpkA20 ILE 35 HB 0.12 0.09 0.11 -0.04 1.89 2.18 2jpkA20 ILE 35 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 2jpkA20 ILE 35 HG13 0.10 -0.01 0.05 -0.04 1.21 1.30 2jpkA20 ILE 35 HG23 0.04 -0.02 0.04 -0.04 0.93 0.95 2jpkA20 ILE 35 HD13 0.12 -0.03 0.02 -0.04 0.88 0.95