============================================================================= 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 1.314 -1.033 -3.001 -99.200 -91.000 TRP6 3 1.020 1.402 -0.188 -0.800 -99.200 -91.000 TRP 5 1.040 1.895 -4.291 -9.353 -99.200 -91.000 TRP6 5 1.020 1.550 -1.957 -9.413 -99.200 -91.000 TRP 8 1.040 3.676 -11.996 -7.754 -99.200 -91.000 TRP6 8 1.020 2.251 -12.944 -9.377 -99.200 -91.000 TYR 13 0.840 17.082 -7.879 -12.456 -99.200 -91.000 PHE 15 1.000 14.479 -19.097 -9.210 -99.200 -91.000 PHE 19 1.000 17.941 -21.178 -14.358 -99.200 -91.000 TRP 32 1.040 35.277 -4.244 -12.115 -99.200 -91.000 TRP6 32 1.020 35.438 -4.049 -9.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA16 LYS 1 HA -0.48 -0.07 0.21 -0.75 4.32 3.22 2jpkA16 LYS 1 HB2 -1.55 0.05 0.01 -0.04 1.87 0.33 2jpkA16 LYS 1 HB3 -1.15 -0.17 -0.04 -0.04 1.79 0.39 2jpkA16 LYS 1 HG2 -0.27 0.04 0.05 -0.04 1.46 1.24 2jpkA16 LYS 1 HG3 -0.10 0.03 0.02 -0.04 1.46 1.38 2jpkA16 LYS 1 HD2 -0.17 -0.05 0.04 -0.04 1.69 1.47 2jpkA16 LYS 1 HD3 -0.23 -0.06 0.07 -0.04 1.68 1.42 2jpkA16 LYS 1 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2jpkA16 LYS 1 HE3 -0.04 0.04 0.03 -0.04 2.99 2.97 2jpkA16 LYS 2 H -0.44 0.06 0.10 -0.55 8.42 7.59 2jpkA16 LYS 2 HA -0.29 0.19 0.49 -0.75 4.32 3.96 2jpkA16 LYS 2 HB2 -0.24 -0.10 0.16 -0.04 1.87 1.65 2jpkA16 LYS 2 HB3 -0.16 -0.01 -0.03 -0.04 1.79 1.55 2jpkA16 LYS 2 HG2 -0.10 0.04 0.02 -0.04 1.46 1.38 2jpkA16 LYS 2 HG3 -0.18 0.05 -0.00 -0.04 1.46 1.28 2jpkA16 LYS 2 HD2 -0.13 -0.02 0.05 -0.04 1.69 1.54 2jpkA16 LYS 2 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.56 2jpkA16 LYS 2 HE2 -0.06 0.02 0.00 -0.04 2.99 2.91 2jpkA16 LYS 2 HE3 -0.09 0.03 0.00 -0.04 2.99 2.89 2jpkA16 TRP 3 H -0.51 0.03 -0.01 -0.55 7.97 6.93 2jpkA16 TRP 3 HA -0.88 -0.04 0.33 -0.75 4.62 3.28 2jpkA16 TRP 3 HB2 -0.20 0.34 -0.10 -0.04 3.23 3.23 2jpkA16 TRP 3 HB3 -0.25 -0.10 0.21 -0.04 3.23 3.05 2jpkA16 TRP 3 HD1 -0.74 -0.09 0.03 -0.04 7.22 6.38 2jpkA16 TRP 3 HE1 -0.21 0.00 -0.01 -0.04 10.20 9.94 2jpkA16 TRP 3 HE3 -0.10 0.00 -0.05 -0.04 7.59 7.41 2jpkA16 TRP 3 HZ2 -0.08 -0.02 -0.00 -0.04 7.44 7.30 2jpkA16 TRP 3 HZ3 -0.06 -0.01 -0.00 -0.04 7.13 7.01 2jpkA16 TRP 3 HH2 -0.05 -0.01 0.00 -0.04 7.19 7.08 2jpkA16 GLY 4 H -0.40 0.10 -0.09 -0.55 8.43 7.49 2jpkA16 GLY 4 HA2 -0.01 0.23 0.62 -0.51 4.01 4.34 2jpkA16 GLY 4 HA3 -0.22 0.09 0.27 -0.51 4.01 3.64 2jpkA16 TRP 5 H -0.19 0.07 -0.51 -0.55 7.97 6.79 2jpkA16 TRP 5 HA -0.12 0.21 0.59 -0.75 4.62 4.54 2jpkA16 TRP 5 HB2 0.01 -0.04 0.11 -0.04 3.23 3.27 2jpkA16 TRP 5 HB3 -0.01 0.09 0.02 -0.04 3.23 3.29 2jpkA16 TRP 5 HD1 -0.21 0.05 -0.23 -0.04 7.22 6.78 2jpkA16 TRP 5 HE1 -0.09 0.05 -0.02 -0.04 10.20 10.10 2jpkA16 TRP 5 HE3 0.01 0.01 0.01 -0.04 7.59 7.59 2jpkA16 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jpkA16 TRP 5 HZ3 0.04 0.04 0.01 -0.04 7.13 7.18 2jpkA16 TRP 5 HH2 0.06 0.04 0.01 -0.04 7.19 7.27 2jpkA16 LEU 6 H 0.21 0.17 0.03 -0.55 8.37 8.24 2jpkA16 LEU 6 HA 0.17 0.10 0.45 -0.75 4.35 4.32 2jpkA16 LEU 6 HB2 0.07 0.09 0.05 -0.04 1.64 1.80 2jpkA16 LEU 6 HB3 0.07 0.05 0.08 -0.04 1.64 1.80 2jpkA16 LEU 6 HG 0.16 -0.07 0.04 -0.04 1.64 1.73 2jpkA16 LEU 6 HD13 -0.05 0.03 0.05 -0.04 0.93 0.92 2jpkA16 LEU 6 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2jpkA16 ALA 7 H 0.17 0.08 -0.44 -0.55 8.40 7.67 2jpkA16 ALA 7 HA 0.17 0.11 0.42 -0.75 4.34 4.28 2jpkA16 ALA 7 HB3 0.24 0.03 0.04 -0.04 1.41 1.68 2jpkA16 TRP 8 H 0.44 0.20 -0.52 -0.55 7.97 7.54 2jpkA16 TRP 8 HA 0.08 0.15 0.67 -0.75 4.62 4.77 2jpkA16 TRP 8 HB2 0.13 0.12 0.18 -0.04 3.23 3.62 2jpkA16 TRP 8 HB3 0.08 -0.04 0.04 -0.04 3.23 3.28 2jpkA16 TRP 8 HD1 0.08 -0.18 -0.34 -0.04 7.22 6.74 2jpkA16 TRP 8 HE1 0.06 -0.03 -0.02 -0.04 10.20 10.17 2jpkA16 TRP 8 HE3 0.06 -0.01 0.01 -0.04 7.59 7.61 2jpkA16 TRP 8 HZ2 0.05 -0.01 -0.00 -0.04 7.44 7.44 2jpkA16 TRP 8 HZ3 0.04 -0.01 -0.00 -0.04 7.13 7.12 2jpkA16 TRP 8 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.18 2jpkA16 VAL 9 H 0.29 0.26 -0.12 -0.55 8.24 8.12 2jpkA16 VAL 9 HA 0.19 0.07 0.58 -0.75 4.13 4.22 2jpkA16 VAL 9 HB 0.17 0.03 0.12 -0.04 2.12 2.39 2jpkA16 VAL 9 HG13 0.18 -0.02 0.03 -0.04 0.97 1.12 2jpkA16 VAL 9 HG23 0.18 -0.02 -0.02 -0.04 0.95 1.05 2jpkA16 ASP 10 H 0.17 0.39 -0.23 -0.55 8.40 8.18 2jpkA16 ASP 10 HA 0.09 -0.01 0.39 -0.75 4.63 4.35 2jpkA16 ASP 10 HB2 0.07 -0.03 0.11 -0.04 2.71 2.81 2jpkA16 ASP 10 HB3 0.11 0.14 0.14 -0.04 2.70 3.05 2jpkA16 PRO 11 HA 0.02 0.05 0.37 -0.51 4.44 4.37 2jpkA16 PRO 11 HB2 0.11 0.02 -0.02 -0.04 2.28 2.34 2jpkA16 PRO 11 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2jpkA16 PRO 11 HG2 0.06 0.18 -0.01 -0.04 2.03 2.22 2jpkA16 PRO 11 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 2jpkA16 PRO 11 HD2 0.15 -0.13 -0.61 -0.04 3.68 3.04 2jpkA16 PRO 11 HD3 0.09 0.17 0.08 -0.04 3.65 3.95 2jpkA16 ALA 12 H 0.14 0.17 -0.79 -0.55 8.40 7.37 2jpkA16 ALA 12 HA 0.12 0.08 0.50 -0.75 4.34 4.28 2jpkA16 ALA 12 HB3 0.10 0.07 0.17 -0.04 1.41 1.71 2jpkA16 TYR 13 H 0.22 0.62 0.13 -0.55 8.29 8.71 2jpkA16 TYR 13 HA 0.05 0.01 0.40 -0.75 4.56 4.27 2jpkA16 TYR 13 HB2 0.05 0.13 0.20 -0.04 3.06 3.39 2jpkA16 TYR 13 HB3 0.03 0.04 0.04 -0.04 2.98 3.05 2jpkA16 TYR 13 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 2jpkA16 TYR 13 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2jpkA16 GLU 14 H 0.16 0.45 -0.19 -0.55 8.60 8.48 2jpkA16 GLU 14 HA 0.09 0.01 0.33 -0.75 4.29 3.96 2jpkA16 GLU 14 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 2jpkA16 GLU 14 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.84 2jpkA16 GLU 14 HG2 0.05 -0.09 0.06 -0.04 2.34 2.32 2jpkA16 GLU 14 HG3 0.02 0.13 0.02 -0.04 2.34 2.46 2jpkA16 PHE 15 H 0.15 0.33 -0.59 -0.55 8.34 7.68 2jpkA16 PHE 15 HA 0.01 0.03 0.49 -0.75 4.62 4.40 2jpkA16 PHE 15 HB2 -0.06 0.33 0.30 -0.04 3.15 3.68 2jpkA16 PHE 15 HB3 -0.17 -0.07 0.00 -0.04 3.06 2.78 2jpkA16 PHE 15 HD2 -0.07 0.07 0.07 -0.04 7.28 7.32 2jpkA16 PHE 15 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 2jpkA16 PHE 15 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 2jpkA16 ILE 16 H 0.10 0.53 -0.01 -0.55 8.25 8.32 2jpkA16 ILE 16 HA 0.04 0.03 0.45 -0.75 4.18 3.94 2jpkA16 ILE 16 HB -0.15 0.08 0.17 -0.04 1.89 1.95 2jpkA16 ILE 16 HG12 -0.05 0.27 0.03 -0.04 1.49 1.70 2jpkA16 ILE 16 HG13 -0.17 -0.06 -0.03 -0.04 1.21 0.91 2jpkA16 ILE 16 HG23 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2jpkA16 ILE 16 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.71 2jpkA16 LYS 17 H 0.11 0.75 -0.05 -0.55 8.42 8.67 2jpkA16 LYS 17 HA 0.09 0.05 0.32 -0.75 4.32 4.02 2jpkA16 LYS 17 HB2 0.09 -0.03 0.03 -0.04 1.87 1.92 2jpkA16 LYS 17 HB3 0.20 -0.03 0.04 -0.04 1.79 1.96 2jpkA16 LYS 17 HG2 0.13 0.10 0.14 -0.04 1.46 1.79 2jpkA16 LYS 17 HG3 0.07 0.08 -0.12 -0.04 1.46 1.45 2jpkA16 LYS 17 HD2 0.12 -0.05 -0.08 -0.04 1.69 1.64 2jpkA16 LYS 17 HD3 0.06 -0.04 -0.00 -0.04 1.68 1.65 2jpkA16 LYS 17 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2jpkA16 LYS 17 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2jpkA16 GLY 18 H 0.13 0.28 -0.57 -0.55 8.43 7.72 2jpkA16 GLY 18 HA2 0.07 0.06 0.61 -0.51 4.01 4.24 2jpkA16 GLY 18 HA3 0.12 0.08 0.30 -0.51 4.01 4.00 2jpkA16 PHE 19 H 0.30 0.34 -0.21 -0.55 8.34 8.22 2jpkA16 PHE 19 HA 0.05 0.08 0.62 -0.75 4.62 4.61 2jpkA16 PHE 19 HB2 0.07 0.21 0.21 -0.04 3.15 3.61 2jpkA16 PHE 19 HB3 0.02 -0.05 -0.01 -0.04 3.06 2.97 2jpkA16 PHE 19 HD2 0.08 -0.00 -0.03 -0.04 7.28 7.28 2jpkA16 PHE 19 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 2jpkA16 PHE 19 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 2jpkA16 GLY 20 H 0.14 0.41 -0.27 -0.55 8.43 8.16 2jpkA16 GLY 20 HA2 0.02 0.14 0.72 -0.51 4.01 4.38 2jpkA16 GLY 20 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 2jpkA16 LYS 21 H 0.03 0.26 -0.21 -0.55 8.42 7.96 2jpkA16 LYS 21 HA 0.03 0.10 0.48 -0.75 4.32 4.18 2jpkA16 LYS 21 HB2 0.00 -0.06 0.13 -0.04 1.87 1.90 2jpkA16 LYS 21 HB3 0.02 0.23 0.21 -0.04 1.79 2.22 2jpkA16 LYS 21 HG2 -0.00 -0.10 -0.13 -0.04 1.46 1.19 2jpkA16 LYS 21 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 2jpkA16 LYS 21 HD2 0.02 0.14 0.01 -0.04 1.69 1.82 2jpkA16 LYS 21 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 2jpkA16 LYS 21 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2jpkA16 LYS 21 HE3 0.00 0.05 0.05 -0.04 2.99 3.06 2jpkA16 GLY 22 H 0.00 0.04 -0.59 -0.55 8.43 7.34 2jpkA16 GLY 22 HA2 -0.01 0.23 0.76 -0.51 4.01 4.49 2jpkA16 GLY 22 HA3 -0.01 0.01 0.25 -0.51 4.01 3.75 2jpkA16 ALA 23 H 0.01 0.45 -0.40 -0.55 8.40 7.91 2jpkA16 ALA 23 HA 0.01 0.00 0.50 -0.75 4.34 4.09 2jpkA16 ALA 23 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 2jpkA16 ILE 24 H 0.01 0.22 0.26 -0.55 8.25 8.19 2jpkA16 ILE 24 HA 0.01 0.07 0.55 -0.75 4.18 4.06 2jpkA16 ILE 24 HB 0.01 -0.01 0.09 -0.04 1.89 1.93 2jpkA16 ILE 24 HG12 0.00 0.18 0.10 -0.04 1.49 1.73 2jpkA16 ILE 24 HG13 0.00 0.01 0.05 -0.04 1.21 1.23 2jpkA16 ILE 24 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 2jpkA16 ILE 24 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2jpkA16 LYS 25 H 0.01 0.03 -0.05 -0.55 8.42 7.86 2jpkA16 LYS 25 HA 0.01 0.12 0.38 -0.75 4.32 4.07 2jpkA16 LYS 25 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 2jpkA16 LYS 25 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 2jpkA16 LYS 25 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 2jpkA16 LYS 25 HG3 0.01 -0.06 0.08 -0.04 1.46 1.45 2jpkA16 LYS 25 HD2 0.01 0.03 0.06 -0.04 1.69 1.74 2jpkA16 LYS 25 HD3 0.01 -0.09 0.07 -0.04 1.68 1.62 2jpkA16 LYS 25 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2jpkA16 LYS 25 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2jpkA16 GLU 26 H 0.01 0.03 -0.22 -0.55 8.60 7.88 2jpkA16 GLU 26 HA 0.02 0.05 0.32 -0.75 4.29 3.92 2jpkA16 GLU 26 HB2 0.02 0.07 -0.09 -0.04 2.09 2.06 2jpkA16 GLU 26 HB3 0.03 0.02 0.02 -0.04 1.99 2.02 2jpkA16 GLU 26 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 2jpkA16 GLU 26 HG3 0.01 0.03 -0.01 -0.04 2.34 2.34 2jpkA16 GLY 27 H 0.02 -0.03 -0.91 -0.55 8.43 6.96 2jpkA16 GLY 27 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 2jpkA16 GLY 27 HA3 0.03 0.18 0.79 -0.51 4.01 4.50 2jpkA16 ASN 28 H 0.02 0.16 0.08 -0.55 8.53 8.25 2jpkA16 ASN 28 HA 0.01 0.06 0.36 -0.75 4.76 4.44 2jpkA16 ASN 28 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2jpkA16 ASN 28 HB3 0.01 -0.03 0.13 -0.04 2.79 2.87 2jpkA16 ASN 28 HD21 -0.01 -0.01 -0.14 -0.04 7.03 6.83 2jpkA16 ASN 28 HD22 -0.02 0.05 -0.08 -0.04 7.74 7.65 2jpkA16 LYS 29 H 0.02 0.28 0.30 -0.55 8.42 8.47 2jpkA16 LYS 29 HA 0.09 0.13 0.54 -0.75 4.32 4.33 2jpkA16 LYS 29 HB2 0.05 -0.04 0.19 -0.04 1.87 2.03 2jpkA16 LYS 29 HB3 0.10 -0.02 0.02 -0.04 1.79 1.85 2jpkA16 LYS 29 HG2 0.07 -0.04 0.03 -0.04 1.46 1.48 2jpkA16 LYS 29 HG3 0.05 0.14 -0.03 -0.04 1.46 1.58 2jpkA16 LYS 29 HD2 0.05 -0.04 0.06 -0.04 1.69 1.72 2jpkA16 LYS 29 HD3 0.05 -0.05 0.02 -0.04 1.68 1.67 2jpkA16 LYS 29 HE2 0.04 -0.07 0.02 -0.04 2.99 2.95 2jpkA16 LYS 29 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2jpkA16 ASP 30 H -0.03 0.16 0.02 -0.55 8.40 8.00 2jpkA16 ASP 30 HA -0.42 0.14 0.65 -0.75 4.63 4.24 2jpkA16 ASP 30 HB2 -0.15 0.05 0.16 -0.04 2.71 2.72 2jpkA16 ASP 30 HB3 -0.42 0.01 0.22 -0.04 2.70 2.46 2jpkA16 LYS 31 H -0.05 0.50 -0.76 -0.55 8.42 7.55 2jpkA16 LYS 31 HA -0.13 0.17 0.55 -0.75 4.32 4.16 2jpkA16 LYS 31 HB2 -0.00 0.01 0.02 -0.04 1.87 1.85 2jpkA16 LYS 31 HB3 -0.01 -0.00 -0.09 -0.04 1.79 1.65 2jpkA16 LYS 31 HG2 0.07 0.14 0.01 -0.04 1.46 1.64 2jpkA16 LYS 31 HG3 0.13 -0.06 0.01 -0.04 1.46 1.51 2jpkA16 LYS 31 HD2 0.07 -0.04 -0.45 -0.04 1.69 1.23 2jpkA16 LYS 31 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 2jpkA16 LYS 31 HE2 0.23 0.04 -0.02 -0.04 2.99 3.19 2jpkA16 LYS 31 HE3 0.23 -0.07 -0.16 -0.04 2.99 2.94 2jpkA16 TRP 32 H -0.10 0.19 -0.04 -0.55 7.97 7.46 2jpkA16 TRP 32 HA 0.00 0.13 0.39 -0.75 4.62 4.39 2jpkA16 TRP 32 HB2 0.00 0.02 0.04 -0.04 3.23 3.26 2jpkA16 TRP 32 HB3 0.00 0.05 0.10 -0.04 3.23 3.34 2jpkA16 TRP 32 HD1 0.01 0.14 0.17 -0.04 7.22 7.49 2jpkA16 TRP 32 HE1 0.01 0.04 0.02 -0.04 10.20 10.22 2jpkA16 TRP 32 HE3 0.00 -0.01 -0.39 -0.04 7.59 7.15 2jpkA16 TRP 32 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2jpkA16 TRP 32 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 2jpkA16 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2jpkA16 LYS 33 H -0.98 0.11 -0.57 -0.55 8.42 6.42 2jpkA16 LYS 33 HA -0.25 0.07 0.36 -0.75 4.32 3.75 2jpkA16 LYS 33 HB2 -0.47 0.14 -0.05 -0.04 1.87 1.45 2jpkA16 LYS 33 HB3 -0.43 0.01 0.06 -0.04 1.79 1.39 2jpkA16 LYS 33 HG2 -3.19 -0.11 -0.04 -0.04 1.46 -1.92 2jpkA16 LYS 33 HG3 -1.10 0.09 0.03 -0.04 1.46 0.43 2jpkA16 LYS 33 HD2 -0.62 0.01 0.01 -0.04 1.69 1.05 2jpkA16 LYS 33 HD3 -0.78 -0.02 0.01 -0.04 1.68 0.84 2jpkA16 LYS 33 HE2 -0.21 -0.02 0.01 -0.04 2.99 2.73 2jpkA16 LYS 33 HE3 -0.36 0.06 0.02 -0.04 2.99 2.68 2jpkA16 ASN 34 H -0.15 0.29 -0.65 -0.55 8.53 7.47 2jpkA16 ASN 34 HA -0.06 0.11 0.54 -0.75 4.76 4.60 2jpkA16 ASN 34 HB2 -0.07 0.13 0.10 -0.04 2.88 2.99 2jpkA16 ASN 34 HB3 -0.03 -0.02 0.07 -0.04 2.79 2.78 2jpkA16 ASN 34 HD21 -0.13 -0.05 -0.12 -0.04 7.03 6.70 2jpkA16 ASN 34 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 2jpkA16 ILE 35 H 0.04 0.32 -0.71 -0.55 8.25 7.35 2jpkA16 ILE 35 HA 0.04 0.15 0.53 -0.75 4.18 4.14 2jpkA16 ILE 35 HB 0.14 0.10 0.11 -0.04 1.89 2.20 2jpkA16 ILE 35 HG12 0.07 -0.01 -0.10 -0.04 1.49 1.41 2jpkA16 ILE 35 HG13 0.11 0.01 0.05 -0.04 1.21 1.34 2jpkA16 ILE 35 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 2jpkA16 ILE 35 HD13 0.14 -0.03 0.02 -0.04 0.88 0.98