============================================================================= 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 4.522 -0.940 -1.903 -99.200 -91.000 TRP6 3 1.020 3.947 -0.642 0.366 -99.200 -91.000 TRP 5 1.040 5.837 -2.133 -8.587 -99.200 -91.000 TRP6 5 1.020 6.061 0.084 -7.812 -99.200 -91.000 TRP 8 1.040 5.159 -10.158 -9.716 -99.200 -91.000 TRP6 8 1.020 4.211 -10.133 -11.876 -99.200 -91.000 TYR 13 0.840 20.043 -9.613 -9.329 -99.200 -91.000 PHE 15 1.000 14.062 -19.021 -13.445 -99.200 -91.000 PHE 19 1.000 18.438 -18.500 -18.667 -99.200 -91.000 TRP 32 1.040 26.554 -5.709 -10.870 -99.200 -91.000 TRP6 32 1.020 26.248 -6.358 -8.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA17 LYS 1 HA -0.50 -0.10 0.23 -0.75 4.32 3.19 2jpkA17 LYS 1 HB2 -1.70 0.05 0.04 -0.04 1.87 0.23 2jpkA17 LYS 1 HB3 -1.69 -0.13 -0.08 -0.04 1.79 -0.16 2jpkA17 LYS 1 HG2 -0.40 0.01 0.06 -0.04 1.46 1.09 2jpkA17 LYS 1 HG3 -0.43 0.05 0.03 -0.04 1.46 1.07 2jpkA17 LYS 1 HD2 -0.35 0.01 0.01 -0.04 1.69 1.33 2jpkA17 LYS 1 HD3 -0.50 -0.12 0.04 -0.04 1.68 1.06 2jpkA17 LYS 1 HE2 -0.06 -0.00 0.03 -0.04 2.99 2.91 2jpkA17 LYS 1 HE3 -0.10 0.04 0.02 -0.04 2.99 2.92 2jpkA17 LYS 2 H -0.40 0.08 0.10 -0.55 8.42 7.65 2jpkA17 LYS 2 HA -0.20 0.17 0.42 -0.75 4.32 3.96 2jpkA17 LYS 2 HB2 -0.23 -0.12 0.12 -0.04 1.87 1.60 2jpkA17 LYS 2 HB3 -0.13 0.03 0.01 -0.04 1.79 1.65 2jpkA17 LYS 2 HG2 -0.10 0.05 0.03 -0.04 1.46 1.41 2jpkA17 LYS 2 HG3 -0.17 0.01 0.06 -0.04 1.46 1.31 2jpkA17 LYS 2 HD2 -0.11 0.02 0.04 -0.04 1.69 1.60 2jpkA17 LYS 2 HD3 -0.11 -0.05 0.03 -0.04 1.68 1.51 2jpkA17 LYS 2 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 2jpkA17 LYS 2 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2jpkA17 TRP 3 H -0.56 0.03 -0.11 -0.55 7.97 6.78 2jpkA17 TRP 3 HA -0.88 -0.04 0.32 -0.75 4.62 3.27 2jpkA17 TRP 3 HB2 -0.21 0.32 -0.27 -0.04 3.23 3.03 2jpkA17 TRP 3 HB3 -0.23 -0.10 0.24 -0.04 3.23 3.10 2jpkA17 TRP 3 HD1 -0.83 -0.10 0.04 -0.04 7.22 6.29 2jpkA17 TRP 3 HE1 -0.23 0.00 0.00 -0.04 10.20 9.93 2jpkA17 TRP 3 HE3 -0.11 0.03 -0.04 -0.04 7.59 7.43 2jpkA17 TRP 3 HZ2 -0.08 -0.02 0.00 -0.04 7.44 7.30 2jpkA17 TRP 3 HZ3 -0.06 -0.01 0.00 -0.04 7.13 7.02 2jpkA17 TRP 3 HH2 -0.06 -0.01 0.00 -0.04 7.19 7.09 2jpkA17 GLY 4 H -0.39 0.10 -0.12 -0.55 8.43 7.46 2jpkA17 GLY 4 HA2 0.01 0.22 0.61 -0.51 4.01 4.35 2jpkA17 GLY 4 HA3 -0.21 0.09 0.26 -0.51 4.01 3.64 2jpkA17 TRP 5 H -0.17 0.07 -0.52 -0.55 7.97 6.80 2jpkA17 TRP 5 HA -0.10 0.20 0.58 -0.75 4.62 4.55 2jpkA17 TRP 5 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2jpkA17 TRP 5 HB3 0.00 0.09 0.01 -0.04 3.23 3.29 2jpkA17 TRP 5 HD1 -0.19 0.05 -0.24 -0.04 7.22 6.79 2jpkA17 TRP 5 HE1 -0.09 0.04 -0.02 -0.04 10.20 10.09 2jpkA17 TRP 5 HE3 0.05 0.02 0.01 -0.04 7.59 7.63 2jpkA17 TRP 5 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 2jpkA17 TRP 5 HZ3 0.09 0.04 0.01 -0.04 7.13 7.23 2jpkA17 TRP 5 HH2 0.06 0.04 0.01 -0.04 7.19 7.26 2jpkA17 LEU 6 H 0.21 0.17 0.03 -0.55 8.37 8.24 2jpkA17 LEU 6 HA 0.17 0.11 0.46 -0.75 4.35 4.32 2jpkA17 LEU 6 HB2 0.05 0.08 0.05 -0.04 1.64 1.78 2jpkA17 LEU 6 HB3 0.06 0.06 0.07 -0.04 1.64 1.78 2jpkA17 LEU 6 HG 0.15 -0.06 0.03 -0.04 1.64 1.72 2jpkA17 LEU 6 HD13 -0.06 0.02 0.05 -0.04 0.93 0.91 2jpkA17 LEU 6 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 2jpkA17 ALA 7 H 0.17 0.10 -0.39 -0.55 8.40 7.73 2jpkA17 ALA 7 HA 0.16 0.11 0.42 -0.75 4.34 4.27 2jpkA17 ALA 7 HB3 0.23 0.03 0.05 -0.04 1.41 1.68 2jpkA17 TRP 8 H 0.43 0.19 -0.57 -0.55 7.97 7.47 2jpkA17 TRP 8 HA 0.07 0.15 0.66 -0.75 4.62 4.74 2jpkA17 TRP 8 HB2 0.13 0.14 0.18 -0.04 3.23 3.64 2jpkA17 TRP 8 HB3 0.07 -0.05 0.04 -0.04 3.23 3.25 2jpkA17 TRP 8 HD1 0.08 -0.16 -0.30 -0.04 7.22 6.79 2jpkA17 TRP 8 HE1 0.05 -0.03 -0.02 -0.04 10.20 10.17 2jpkA17 TRP 8 HE3 0.05 -0.01 0.01 -0.04 7.59 7.59 2jpkA17 TRP 8 HZ2 0.04 -0.01 -0.00 -0.04 7.44 7.43 2jpkA17 TRP 8 HZ3 0.03 -0.01 -0.00 -0.04 7.13 7.10 2jpkA17 TRP 8 HH2 0.03 -0.01 -0.00 -0.04 7.19 7.17 2jpkA17 VAL 9 H 0.28 0.24 -0.17 -0.55 8.24 8.05 2jpkA17 VAL 9 HA 0.18 0.06 0.55 -0.75 4.13 4.17 2jpkA17 VAL 9 HB 0.16 0.05 0.12 -0.04 2.12 2.41 2jpkA17 VAL 9 HG13 0.17 -0.02 0.03 -0.04 0.97 1.11 2jpkA17 VAL 9 HG23 0.17 -0.02 -0.02 -0.04 0.95 1.04 2jpkA17 ASP 10 H 0.17 0.33 -0.30 -0.55 8.40 8.05 2jpkA17 ASP 10 HA 0.10 0.01 0.37 -0.75 4.63 4.36 2jpkA17 ASP 10 HB2 0.11 0.15 0.12 -0.04 2.71 3.05 2jpkA17 ASP 10 HB3 0.08 -0.01 -0.03 -0.04 2.70 2.70 2jpkA17 PRO 11 HA 0.10 0.06 0.36 -0.51 4.44 4.45 2jpkA17 PRO 11 HB2 0.08 0.02 -0.02 -0.04 2.28 2.32 2jpkA17 PRO 11 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2jpkA17 PRO 11 HG2 0.02 0.19 0.00 -0.04 2.03 2.20 2jpkA17 PRO 11 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2jpkA17 PRO 11 HD2 0.14 -0.09 -0.56 -0.04 3.68 3.13 2jpkA17 PRO 11 HD3 0.09 0.17 0.09 -0.04 3.65 3.95 2jpkA17 ALA 12 H 0.14 0.19 -0.77 -0.55 8.40 7.41 2jpkA17 ALA 12 HA 0.10 0.07 0.51 -0.75 4.34 4.26 2jpkA17 ALA 12 HB3 0.09 0.04 0.15 -0.04 1.41 1.65 2jpkA17 TYR 13 H 0.24 0.66 0.13 -0.55 8.29 8.77 2jpkA17 TYR 13 HA 0.10 0.00 0.39 -0.75 4.56 4.30 2jpkA17 TYR 13 HB2 0.07 0.10 0.18 -0.04 3.06 3.36 2jpkA17 TYR 13 HB3 0.08 0.06 0.01 -0.04 2.98 3.08 2jpkA17 TYR 13 HD2 0.07 -0.02 -0.02 -0.04 7.15 7.15 2jpkA17 TYR 13 HE2 0.09 0.01 -0.02 -0.04 6.85 6.88 2jpkA17 GLU 14 H 0.22 0.39 -0.38 -0.55 8.60 8.28 2jpkA17 GLU 14 HA 0.15 0.04 0.37 -0.75 4.29 4.10 2jpkA17 GLU 14 HB2 0.10 0.06 0.04 -0.04 2.09 2.25 2jpkA17 GLU 14 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 2jpkA17 GLU 14 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 2jpkA17 GLU 14 HG3 0.07 0.02 -0.03 -0.04 2.34 2.36 2jpkA17 PHE 15 H 0.26 0.40 -0.56 -0.55 8.34 7.89 2jpkA17 PHE 15 HA 0.05 0.06 0.52 -0.75 4.62 4.49 2jpkA17 PHE 15 HB2 -0.01 0.29 0.32 -0.04 3.15 3.72 2jpkA17 PHE 15 HB3 -0.04 -0.07 0.07 -0.04 3.06 2.98 2jpkA17 PHE 15 HD2 -0.05 0.05 0.02 -0.04 7.28 7.27 2jpkA17 PHE 15 HE2 -0.06 -0.02 0.01 -0.04 7.38 7.27 2jpkA17 PHE 15 HZ -0.05 -0.01 0.01 -0.04 7.32 7.22 2jpkA17 ILE 16 H 0.21 0.48 -0.02 -0.55 8.25 8.37 2jpkA17 ILE 16 HA 0.31 -0.09 0.43 -0.75 4.18 4.08 2jpkA17 ILE 16 HB 0.02 0.15 0.05 -0.04 1.89 2.07 2jpkA17 ILE 16 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.46 2jpkA17 ILE 16 HG13 0.11 -0.06 0.00 -0.04 1.21 1.22 2jpkA17 ILE 16 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2jpkA17 ILE 16 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 2jpkA17 LYS 17 H 0.18 0.35 -0.54 -0.55 8.42 7.85 2jpkA17 LYS 17 HA 0.14 0.04 0.28 -0.75 4.32 4.03 2jpkA17 LYS 17 HB2 0.11 0.27 0.06 -0.04 1.87 2.26 2jpkA17 LYS 17 HB3 0.09 -0.04 0.04 -0.04 1.79 1.84 2jpkA17 LYS 17 HG2 0.32 0.07 0.02 -0.04 1.46 1.82 2jpkA17 LYS 17 HG3 0.19 -0.06 -0.03 -0.04 1.46 1.52 2jpkA17 LYS 17 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 2jpkA17 LYS 17 HD3 0.22 -0.01 -0.01 -0.04 1.68 1.83 2jpkA17 LYS 17 HE2 0.12 -0.01 -0.09 -0.04 2.99 2.96 2jpkA17 LYS 17 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 2jpkA17 GLY 18 H 0.12 0.23 -0.61 -0.55 8.43 7.62 2jpkA17 GLY 18 HA2 0.04 0.18 0.92 -0.51 4.01 4.64 2jpkA17 GLY 18 HA3 0.04 0.04 0.25 -0.51 4.01 3.83 2jpkA17 PHE 19 H 0.27 0.55 0.23 -0.55 8.34 8.84 2jpkA17 PHE 19 HA 0.07 0.11 0.65 -0.75 4.62 4.69 2jpkA17 PHE 19 HB2 0.26 0.01 0.09 -0.04 3.15 3.47 2jpkA17 PHE 19 HB3 0.22 0.02 -0.00 -0.04 3.06 3.26 2jpkA17 PHE 19 HD2 0.10 0.00 -0.11 -0.04 7.28 7.22 2jpkA17 PHE 19 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2jpkA17 PHE 19 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 2jpkA17 GLY 20 H 0.22 0.30 0.05 -0.55 8.43 8.46 2jpkA17 GLY 20 HA2 -0.10 0.10 0.84 -0.51 4.01 4.34 2jpkA17 GLY 20 HA3 0.11 -0.02 0.33 -0.51 4.01 3.92 2jpkA17 LYS 21 H 0.01 0.19 -0.42 -0.55 8.42 7.65 2jpkA17 LYS 21 HA 0.05 0.11 0.32 -0.75 4.32 4.05 2jpkA17 LYS 21 HB2 0.02 -0.02 0.09 -0.04 1.87 1.92 2jpkA17 LYS 21 HB3 0.03 0.24 -0.05 -0.04 1.79 1.97 2jpkA17 LYS 21 HG2 -0.02 -0.16 -0.16 -0.04 1.46 1.08 2jpkA17 LYS 21 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.29 2jpkA17 LYS 21 HD2 0.01 0.12 -0.10 -0.04 1.69 1.67 2jpkA17 LYS 21 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 2jpkA17 LYS 21 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 2jpkA17 LYS 21 HE3 0.01 0.08 0.09 -0.04 2.99 3.13 2jpkA17 GLY 22 H -0.02 -0.03 -0.61 -0.55 8.43 7.22 2jpkA17 GLY 22 HA2 -0.01 0.24 0.79 -0.51 4.01 4.52 2jpkA17 GLY 22 HA3 -0.02 -0.07 0.29 -0.51 4.01 3.69 2jpkA17 ALA 23 H -0.03 0.14 0.09 -0.55 8.40 8.05 2jpkA17 ALA 23 HA -0.01 0.00 0.39 -0.75 4.34 3.96 2jpkA17 ALA 23 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 2jpkA17 ILE 24 H -0.01 0.13 -0.03 -0.55 8.25 7.79 2jpkA17 ILE 24 HA -0.00 0.03 0.69 -0.75 4.18 4.15 2jpkA17 ILE 24 HB -0.01 0.02 0.04 -0.04 1.89 1.89 2jpkA17 ILE 24 HG12 -0.02 0.09 -0.01 -0.04 1.49 1.51 2jpkA17 ILE 24 HG13 -0.01 0.06 -0.11 -0.04 1.21 1.11 2jpkA17 ILE 24 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 2jpkA17 ILE 24 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 2jpkA17 LYS 25 H -0.01 0.02 -0.04 -0.55 8.42 7.84 2jpkA17 LYS 25 HA -0.00 0.15 0.38 -0.75 4.32 4.10 2jpkA17 LYS 25 HB2 0.00 0.09 0.01 -0.04 1.87 1.93 2jpkA17 LYS 25 HB3 -0.00 0.02 0.09 -0.04 1.79 1.85 2jpkA17 LYS 25 HG2 0.00 -0.19 -0.01 -0.04 1.46 1.22 2jpkA17 LYS 25 HG3 -0.00 0.10 -0.04 -0.04 1.46 1.47 2jpkA17 LYS 25 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 2jpkA17 LYS 25 HD3 -0.01 -0.24 0.10 -0.04 1.68 1.49 2jpkA17 LYS 25 HE2 -0.03 0.00 0.06 -0.04 2.99 2.98 2jpkA17 LYS 25 HE3 -0.01 0.03 0.03 -0.04 2.99 2.99 2jpkA17 GLU 26 H 0.01 -0.02 -0.45 -0.55 8.60 7.59 2jpkA17 GLU 26 HA 0.01 0.11 0.41 -0.75 4.29 4.07 2jpkA17 GLU 26 HB2 0.02 0.07 -0.02 -0.04 2.09 2.13 2jpkA17 GLU 26 HB3 0.02 0.05 -0.02 -0.04 1.99 2.00 2jpkA17 GLU 26 HG2 0.01 -0.14 -0.03 -0.04 2.34 2.14 2jpkA17 GLU 26 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2jpkA17 GLY 27 H 0.01 -0.11 -0.37 -0.55 8.43 7.42 2jpkA17 GLY 27 HA2 0.01 0.07 0.19 -0.51 4.01 3.78 2jpkA17 GLY 27 HA3 0.02 0.19 0.77 -0.51 4.01 4.48 2jpkA17 ASN 28 H 0.01 0.03 0.22 -0.55 8.53 8.25 2jpkA17 ASN 28 HA 0.00 0.03 0.42 -0.75 4.76 4.46 2jpkA17 ASN 28 HB2 -0.00 0.02 -0.19 -0.04 2.88 2.67 2jpkA17 ASN 28 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 2jpkA17 ASN 28 HD21 -0.04 -0.30 -0.14 -0.04 7.03 6.51 2jpkA17 ASN 28 HD22 -0.05 0.09 -0.06 -0.04 7.74 7.67 2jpkA17 LYS 29 H 0.03 0.36 0.10 -0.55 8.42 8.36 2jpkA17 LYS 29 HA 0.13 0.10 0.33 -0.75 4.32 4.13 2jpkA17 LYS 29 HB2 0.08 0.11 0.02 -0.04 1.87 2.04 2jpkA17 LYS 29 HB3 0.15 -0.02 0.07 -0.04 1.79 1.95 2jpkA17 LYS 29 HG2 0.04 0.15 0.15 -0.04 1.46 1.76 2jpkA17 LYS 29 HG3 0.06 0.02 0.02 -0.04 1.46 1.51 2jpkA17 LYS 29 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 2jpkA17 LYS 29 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.49 2jpkA17 LYS 29 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 2jpkA17 LYS 29 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jpkA17 ASP 30 H -0.03 0.09 -0.44 -0.55 8.40 7.47 2jpkA17 ASP 30 HA -0.56 0.14 0.63 -0.75 4.63 4.09 2jpkA17 ASP 30 HB2 -0.16 0.02 -0.01 -0.04 2.71 2.53 2jpkA17 ASP 30 HB3 -0.35 -0.01 0.13 -0.04 2.70 2.43 2jpkA17 LYS 31 H -0.01 0.58 -0.54 -0.55 8.42 7.88 2jpkA17 LYS 31 HA -0.05 0.02 0.34 -0.75 4.32 3.87 2jpkA17 LYS 31 HB2 0.05 -0.07 0.05 -0.04 1.87 1.86 2jpkA17 LYS 31 HB3 0.03 0.28 0.25 -0.04 1.79 2.31 2jpkA17 LYS 31 HG2 0.22 -0.14 0.05 -0.04 1.46 1.55 2jpkA17 LYS 31 HG3 0.17 -0.08 -0.10 -0.04 1.46 1.41 2jpkA17 LYS 31 HD2 0.07 -0.05 0.06 -0.04 1.69 1.73 2jpkA17 LYS 31 HD3 0.09 0.31 0.05 -0.04 1.68 2.10 2jpkA17 LYS 31 HE2 0.09 -0.02 -0.03 -0.04 2.99 3.00 2jpkA17 LYS 31 HE3 0.18 -0.05 0.00 -0.04 2.99 3.08 2jpkA17 TRP 32 H 0.10 0.20 -0.33 -0.55 7.97 7.39 2jpkA17 TRP 32 HA 0.02 0.10 0.44 -0.75 4.62 4.43 2jpkA17 TRP 32 HB2 0.03 -0.00 0.02 -0.04 3.23 3.24 2jpkA17 TRP 32 HB3 0.03 0.02 0.06 -0.04 3.23 3.30 2jpkA17 TRP 32 HD1 0.04 0.06 0.11 -0.04 7.22 7.39 2jpkA17 TRP 32 HE1 0.10 0.07 0.07 -0.04 10.20 10.40 2jpkA17 TRP 32 HE3 0.03 -0.02 -0.30 -0.04 7.59 7.26 2jpkA17 TRP 32 HZ2 0.20 0.00 -0.02 -0.04 7.44 7.59 2jpkA17 TRP 32 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.06 2jpkA17 TRP 32 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 2jpkA17 LYS 33 H -1.16 0.16 -0.31 -0.55 8.42 6.55 2jpkA17 LYS 33 HA -0.54 0.03 0.38 -0.75 4.32 3.44 2jpkA17 LYS 33 HB2 -0.55 0.17 0.09 -0.04 1.87 1.54 2jpkA17 LYS 33 HB3 -0.51 -0.02 0.10 -0.04 1.79 1.32 2jpkA17 LYS 33 HG2 -2.97 -0.03 0.04 -0.04 1.46 -1.54 2jpkA17 LYS 33 HG3 -1.74 -0.09 0.14 -0.04 1.46 -0.27 2jpkA17 LYS 33 HD2 -0.40 -0.01 0.02 -0.04 1.69 1.26 2jpkA17 LYS 33 HD3 -0.40 0.02 0.04 -0.04 1.68 1.30 2jpkA17 LYS 33 HE2 -0.31 0.02 0.03 -0.04 2.99 2.69 2jpkA17 LYS 33 HE3 -0.31 -0.02 0.01 -0.04 2.99 2.63 2jpkA17 ASN 34 H -0.18 0.26 -0.69 -0.55 8.53 7.38 2jpkA17 ASN 34 HA -0.08 0.09 0.54 -0.75 4.76 4.56 2jpkA17 ASN 34 HB2 -0.07 0.14 0.09 -0.04 2.88 3.00 2jpkA17 ASN 34 HB3 -0.03 -0.05 0.09 -0.04 2.79 2.75 2jpkA17 ASN 34 HD21 -0.14 0.02 -0.17 -0.04 7.03 6.70 2jpkA17 ASN 34 HD22 -0.08 -0.06 -0.07 -0.04 7.74 7.49 2jpkA17 ILE 35 H 0.01 0.39 -0.64 -0.55 8.25 7.46 2jpkA17 ILE 35 HA 0.03 0.14 0.55 -0.75 4.18 4.14 2jpkA17 ILE 35 HB 0.14 0.10 0.13 -0.04 1.89 2.22 2jpkA17 ILE 35 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.43 2jpkA17 ILE 35 HG13 0.11 0.07 0.11 -0.04 1.21 1.45 2jpkA17 ILE 35 HG23 0.07 -0.03 0.04 -0.04 0.93 0.97 2jpkA17 ILE 35 HD13 0.15 -0.03 0.02 -0.04 0.88 0.98