============================================================================= 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 3.798 -1.922 -0.433 -99.200 -91.000 TRP6 3 1.020 3.058 -2.242 1.784 -99.200 -91.000 TRP 5 1.040 5.941 -1.435 -7.028 -99.200 -91.000 TRP6 5 1.020 6.170 0.481 -5.670 -99.200 -91.000 TRP 8 1.040 5.094 -8.696 -10.394 -99.200 -91.000 TRP6 8 1.020 4.444 -8.135 -12.591 -99.200 -91.000 TYR 13 0.840 19.974 -11.196 -7.648 -99.200 -91.000 PHE 15 1.000 13.629 -17.496 -14.683 -99.200 -91.000 PHE 19 1.000 17.938 -17.175 -18.637 -99.200 -91.000 TRP 32 1.040 26.240 -3.804 -12.591 -99.200 -91.000 TRP6 32 1.020 25.962 -3.649 -10.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA13 LYS 1 HA -0.48 -0.03 0.17 -0.75 4.32 3.23 2jpkA13 LYS 1 HB2 -1.06 0.06 0.04 -0.04 1.87 0.87 2jpkA13 LYS 1 HB3 -1.55 -0.11 -0.08 -0.04 1.79 0.01 2jpkA13 LYS 1 HG2 -0.41 -0.13 0.12 -0.04 1.46 1.00 2jpkA13 LYS 1 HG3 -0.35 0.08 0.06 -0.04 1.46 1.20 2jpkA13 LYS 1 HD2 -0.57 -0.11 0.04 -0.04 1.69 1.01 2jpkA13 LYS 1 HD3 -0.20 0.03 0.04 -0.04 1.68 1.51 2jpkA13 LYS 1 HE2 -0.25 0.03 0.02 -0.04 2.99 2.76 2jpkA13 LYS 1 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2jpkA13 LYS 2 H -0.43 0.06 0.10 -0.55 8.42 7.60 2jpkA13 LYS 2 HA -0.20 0.18 0.47 -0.75 4.32 4.01 2jpkA13 LYS 2 HB2 -0.24 -0.11 0.16 -0.04 1.87 1.64 2jpkA13 LYS 2 HB3 -0.14 0.00 -0.01 -0.04 1.79 1.59 2jpkA13 LYS 2 HG2 -0.09 0.04 0.03 -0.04 1.46 1.40 2jpkA13 LYS 2 HG3 -0.16 0.03 0.01 -0.04 1.46 1.30 2jpkA13 LYS 2 HD2 -0.14 -0.04 0.06 -0.04 1.69 1.53 2jpkA13 LYS 2 HD3 -0.09 -0.00 0.02 -0.04 1.68 1.57 2jpkA13 LYS 2 HE2 -0.06 0.02 0.01 -0.04 2.99 2.92 2jpkA13 LYS 2 HE3 -0.09 0.03 0.00 -0.04 2.99 2.89 2jpkA13 TRP 3 H -0.54 0.04 -0.01 -0.55 7.97 6.91 2jpkA13 TRP 3 HA -0.88 -0.04 0.34 -0.75 4.62 3.29 2jpkA13 TRP 3 HB2 -0.20 0.33 -0.27 -0.04 3.23 3.04 2jpkA13 TRP 3 HB3 -0.23 -0.09 0.23 -0.04 3.23 3.09 2jpkA13 TRP 3 HD1 -0.83 -0.09 0.05 -0.04 7.22 6.30 2jpkA13 TRP 3 HE1 -0.23 0.00 -0.00 -0.04 10.20 9.93 2jpkA13 TRP 3 HE3 -0.10 0.03 -0.06 -0.04 7.59 7.42 2jpkA13 TRP 3 HZ2 -0.08 -0.02 -0.00 -0.04 7.44 7.30 2jpkA13 TRP 3 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.02 2jpkA13 TRP 3 HH2 -0.05 -0.01 -0.00 -0.04 7.19 7.08 2jpkA13 GLY 4 H -0.38 0.10 -0.11 -0.55 8.43 7.49 2jpkA13 GLY 4 HA2 0.04 0.23 0.62 -0.51 4.01 4.38 2jpkA13 GLY 4 HA3 -0.16 0.09 0.27 -0.51 4.01 3.70 2jpkA13 TRP 5 H -0.16 0.07 -0.52 -0.55 7.97 6.81 2jpkA13 TRP 5 HA -0.10 0.21 0.59 -0.75 4.62 4.56 2jpkA13 TRP 5 HB2 0.02 -0.04 0.11 -0.04 3.23 3.27 2jpkA13 TRP 5 HB3 -0.01 0.09 0.02 -0.04 3.23 3.28 2jpkA13 TRP 5 HD1 -0.20 0.05 -0.23 -0.04 7.22 6.79 2jpkA13 TRP 5 HE1 -0.10 0.04 -0.02 -0.04 10.20 10.09 2jpkA13 TRP 5 HE3 0.03 0.02 0.01 -0.04 7.59 7.61 2jpkA13 TRP 5 HZ2 -0.00 0.03 0.01 -0.04 7.44 7.43 2jpkA13 TRP 5 HZ3 0.07 0.04 0.01 -0.04 7.13 7.22 2jpkA13 TRP 5 HH2 0.06 0.04 0.01 -0.04 7.19 7.26 2jpkA13 LEU 6 H 0.20 0.17 0.03 -0.55 8.37 8.23 2jpkA13 LEU 6 HA 0.15 0.10 0.45 -0.75 4.35 4.29 2jpkA13 LEU 6 HB2 0.05 0.06 0.07 -0.04 1.64 1.77 2jpkA13 LEU 6 HB3 0.07 0.02 0.11 -0.04 1.64 1.80 2jpkA13 LEU 6 HG 0.06 -0.07 0.06 -0.04 1.64 1.65 2jpkA13 LEU 6 HD13 0.00 0.02 -0.10 -0.04 0.93 0.82 2jpkA13 LEU 6 HD23 -0.13 0.00 0.06 -0.04 0.89 0.78 2jpkA13 ALA 7 H 0.17 0.09 -0.42 -0.55 8.40 7.69 2jpkA13 ALA 7 HA 0.15 0.11 0.43 -0.75 4.34 4.27 2jpkA13 ALA 7 HB3 0.24 0.04 0.04 -0.04 1.41 1.68 2jpkA13 TRP 8 H 0.43 0.19 -0.54 -0.55 7.97 7.51 2jpkA13 TRP 8 HA 0.03 0.15 0.67 -0.75 4.62 4.71 2jpkA13 TRP 8 HB2 0.11 0.13 0.19 -0.04 3.23 3.62 2jpkA13 TRP 8 HB3 0.04 -0.04 0.04 -0.04 3.23 3.23 2jpkA13 TRP 8 HD1 0.06 -0.18 -0.26 -0.04 7.22 6.79 2jpkA13 TRP 8 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.15 2jpkA13 TRP 8 HE3 0.03 -0.01 0.01 -0.04 7.59 7.58 2jpkA13 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.41 2jpkA13 TRP 8 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 2jpkA13 TRP 8 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 2jpkA13 VAL 9 H 0.26 0.27 -0.12 -0.55 8.24 8.10 2jpkA13 VAL 9 HA 0.15 0.06 0.54 -0.75 4.13 4.13 2jpkA13 VAL 9 HB 0.13 0.04 0.12 -0.04 2.12 2.37 2jpkA13 VAL 9 HG13 0.09 -0.02 0.03 -0.04 0.97 1.03 2jpkA13 VAL 9 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.02 2jpkA13 ASP 10 H 0.14 0.34 -0.29 -0.55 8.40 8.04 2jpkA13 ASP 10 HA 0.11 -0.00 0.38 -0.75 4.63 4.37 2jpkA13 ASP 10 HB2 0.09 0.14 0.13 -0.04 2.71 3.03 2jpkA13 ASP 10 HB3 0.07 0.00 -0.02 -0.04 2.70 2.71 2jpkA13 PRO 11 HA 0.04 0.05 0.37 -0.51 4.44 4.39 2jpkA13 PRO 11 HB2 -0.21 0.02 -0.02 -0.04 2.28 2.04 2jpkA13 PRO 11 HB3 -0.07 0.01 0.08 -0.04 2.02 1.99 2jpkA13 PRO 11 HG2 -0.10 0.19 0.01 -0.04 2.03 2.10 2jpkA13 PRO 11 HG3 -0.11 0.06 0.09 -0.04 2.03 2.03 2jpkA13 PRO 11 HD2 0.08 -0.11 -0.58 -0.04 3.68 3.04 2jpkA13 PRO 11 HD3 0.04 0.17 0.09 -0.04 3.65 3.90 2jpkA13 ALA 12 H 0.06 0.18 -0.76 -0.55 8.40 7.34 2jpkA13 ALA 12 HA -0.03 0.08 0.50 -0.75 4.34 4.14 2jpkA13 ALA 12 HB3 0.08 0.05 0.16 -0.04 1.41 1.66 2jpkA13 TYR 13 H 0.22 0.64 0.14 -0.55 8.29 8.73 2jpkA13 TYR 13 HA 0.08 0.01 0.41 -0.75 4.56 4.30 2jpkA13 TYR 13 HB2 0.07 0.00 0.15 -0.04 3.06 3.24 2jpkA13 TYR 13 HB3 0.07 0.10 0.17 -0.04 2.98 3.28 2jpkA13 TYR 13 HD2 0.08 0.02 -0.03 -0.04 7.15 7.18 2jpkA13 TYR 13 HE2 0.07 0.01 -0.04 -0.04 6.85 6.86 2jpkA13 GLU 14 H 0.19 0.44 -0.20 -0.55 8.60 8.49 2jpkA13 GLU 14 HA -0.06 0.01 0.33 -0.75 4.29 3.81 2jpkA13 GLU 14 HB2 0.14 0.07 0.05 -0.04 2.09 2.31 2jpkA13 GLU 14 HB3 0.11 -0.02 -0.02 -0.04 1.99 2.02 2jpkA13 GLU 14 HG2 0.15 -0.07 0.04 -0.04 2.34 2.42 2jpkA13 GLU 14 HG3 0.16 0.27 0.08 -0.04 2.34 2.80 2jpkA13 PHE 15 H 0.20 0.33 -0.57 -0.55 8.34 7.76 2jpkA13 PHE 15 HA -0.00 0.03 0.49 -0.75 4.62 4.38 2jpkA13 PHE 15 HB2 -0.08 0.33 0.30 -0.04 3.15 3.66 2jpkA13 PHE 15 HB3 -0.23 -0.06 0.01 -0.04 3.06 2.74 2jpkA13 PHE 15 HD2 -0.19 -0.02 -0.01 -0.04 7.28 7.01 2jpkA13 PHE 15 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.31 2jpkA13 PHE 15 HZ 0.03 -0.03 0.00 -0.04 7.32 7.28 2jpkA13 ILE 16 H 0.03 0.53 -0.01 -0.55 8.25 8.25 2jpkA13 ILE 16 HA -0.02 0.03 0.46 -0.75 4.18 3.90 2jpkA13 ILE 16 HB -0.05 0.08 0.18 -0.04 1.89 2.06 2jpkA13 ILE 16 HG12 0.04 0.25 0.03 -0.04 1.49 1.77 2jpkA13 ILE 16 HG13 0.08 -0.05 -0.02 -0.04 1.21 1.18 2jpkA13 ILE 16 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.89 2jpkA13 ILE 16 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2jpkA13 LYS 17 H -0.26 0.74 -0.05 -0.55 8.42 8.30 2jpkA13 LYS 17 HA -0.12 0.03 0.33 -0.75 4.32 3.81 2jpkA13 LYS 17 HB2 -0.18 -0.03 0.02 -0.04 1.87 1.65 2jpkA13 LYS 17 HB3 -0.63 -0.02 0.04 -0.04 1.79 1.13 2jpkA13 LYS 17 HG2 -0.31 0.10 0.15 -0.04 1.46 1.36 2jpkA13 LYS 17 HG3 -0.12 0.08 -0.12 -0.04 1.46 1.26 2jpkA13 LYS 17 HD2 -0.37 -0.05 -0.09 -0.04 1.69 1.14 2jpkA13 LYS 17 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 2jpkA13 LYS 17 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2jpkA13 LYS 17 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2jpkA13 GLY 18 H -0.05 0.28 -0.56 -0.55 8.43 7.55 2jpkA13 GLY 18 HA2 -0.04 0.06 0.61 -0.51 4.01 4.13 2jpkA13 GLY 18 HA3 -0.05 0.07 0.30 -0.51 4.01 3.83 2jpkA13 PHE 19 H 0.14 0.30 -0.27 -0.55 8.34 7.96 2jpkA13 PHE 19 HA -0.11 0.08 0.61 -0.75 4.62 4.44 2jpkA13 PHE 19 HB2 -0.05 0.15 0.24 -0.04 3.15 3.44 2jpkA13 PHE 19 HB3 -0.03 -0.05 -0.02 -0.04 3.06 2.92 2jpkA13 PHE 19 HD2 -0.16 0.02 -0.03 -0.04 7.28 7.07 2jpkA13 PHE 19 HE2 -0.19 -0.03 -0.00 -0.04 7.38 7.12 2jpkA13 PHE 19 HZ 0.01 -0.03 0.00 -0.04 7.32 7.26 2jpkA13 GLY 20 H 0.07 0.42 -0.20 -0.55 8.43 8.17 2jpkA13 GLY 20 HA2 0.00 0.16 0.79 -0.51 4.01 4.45 2jpkA13 GLY 20 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 2jpkA13 LYS 21 H -0.03 0.26 -0.37 -0.55 8.42 7.73 2jpkA13 LYS 21 HA -0.03 0.10 0.44 -0.75 4.32 4.08 2jpkA13 LYS 21 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 2jpkA13 LYS 21 HB3 -0.04 0.21 0.20 -0.04 1.79 2.12 2jpkA13 LYS 21 HG2 -0.04 -0.05 -0.19 -0.04 1.46 1.14 2jpkA13 LYS 21 HG3 -0.04 -0.04 -0.05 -0.04 1.46 1.29 2jpkA13 LYS 21 HD2 -0.05 0.13 -0.02 -0.04 1.69 1.72 2jpkA13 LYS 21 HD3 -0.06 -0.04 -0.10 -0.04 1.68 1.44 2jpkA13 LYS 21 HE2 -0.05 -0.07 0.02 -0.04 2.99 2.85 2jpkA13 LYS 21 HE3 -0.07 0.10 0.07 -0.04 2.99 3.05 2jpkA13 GLY 22 H -0.03 0.04 -0.69 -0.55 8.43 7.21 2jpkA13 GLY 22 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2jpkA13 GLY 22 HA3 -0.03 0.05 0.31 -0.51 4.01 3.84 2jpkA13 ALA 23 H -0.02 0.26 -0.15 -0.55 8.40 7.95 2jpkA13 ALA 23 HA -0.02 0.07 0.59 -0.75 4.34 4.22 2jpkA13 ALA 23 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.39 2jpkA13 ILE 24 H -0.01 0.22 0.07 -0.55 8.25 7.97 2jpkA13 ILE 24 HA -0.01 0.10 0.56 -0.75 4.18 4.08 2jpkA13 ILE 24 HB -0.01 0.03 0.05 -0.04 1.89 1.92 2jpkA13 ILE 24 HG12 -0.02 0.07 0.00 -0.04 1.49 1.50 2jpkA13 ILE 24 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 2jpkA13 ILE 24 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 2jpkA13 ILE 24 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2jpkA13 LYS 25 H -0.01 0.02 -0.06 -0.55 8.42 7.81 2jpkA13 LYS 25 HA -0.00 0.12 0.39 -0.75 4.32 4.07 2jpkA13 LYS 25 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 2jpkA13 LYS 25 HB3 -0.00 0.08 0.02 -0.04 1.79 1.84 2jpkA13 LYS 25 HG2 -0.01 0.07 0.03 -0.04 1.46 1.52 2jpkA13 LYS 25 HG3 -0.01 -0.07 0.06 -0.04 1.46 1.40 2jpkA13 LYS 25 HD2 -0.01 -0.16 0.10 -0.04 1.69 1.57 2jpkA13 LYS 25 HD3 -0.01 0.07 0.05 -0.04 1.68 1.75 2jpkA13 LYS 25 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 2jpkA13 LYS 25 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2jpkA13 GLU 26 H -0.00 0.03 -0.16 -0.55 8.60 7.93 2jpkA13 GLU 26 HA 0.01 0.05 0.33 -0.75 4.29 3.93 2jpkA13 GLU 26 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 2jpkA13 GLU 26 HB3 0.00 -0.05 0.07 -0.04 1.99 1.96 2jpkA13 GLU 26 HG2 0.00 -0.12 -0.13 -0.04 2.34 2.06 2jpkA13 GLU 26 HG3 0.02 0.18 -0.27 -0.04 2.34 2.23 2jpkA13 GLY 27 H 0.01 -0.08 -0.94 -0.55 8.43 6.87 2jpkA13 GLY 27 HA2 0.02 0.02 0.29 -0.51 4.01 3.82 2jpkA13 GLY 27 HA3 0.03 0.20 0.81 -0.51 4.01 4.54 2jpkA13 ASN 28 H 0.01 0.16 0.15 -0.55 8.53 8.30 2jpkA13 ASN 28 HA -0.00 0.08 0.40 -0.75 4.76 4.49 2jpkA13 ASN 28 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 2jpkA13 ASN 28 HB3 -0.04 -0.18 -0.08 -0.04 2.79 2.44 2jpkA13 ASN 28 HD21 -0.05 -0.06 -0.06 -0.04 7.03 6.82 2jpkA13 ASN 28 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.63 2jpkA13 LYS 29 H 0.01 0.22 0.21 -0.55 8.42 8.31 2jpkA13 LYS 29 HA 0.09 0.16 0.51 -0.75 4.32 4.33 2jpkA13 LYS 29 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 2jpkA13 LYS 29 HB3 0.08 -0.02 0.04 -0.04 1.79 1.85 2jpkA13 LYS 29 HG2 0.08 -0.05 0.05 -0.04 1.46 1.51 2jpkA13 LYS 29 HG3 0.08 0.06 0.03 -0.04 1.46 1.58 2jpkA13 LYS 29 HD2 0.06 -0.00 0.05 -0.04 1.69 1.75 2jpkA13 LYS 29 HD3 0.09 0.08 0.03 -0.04 1.68 1.84 2jpkA13 LYS 29 HE2 0.08 0.08 -0.06 -0.04 2.99 3.06 2jpkA13 LYS 29 HE3 0.14 0.01 -0.14 -0.04 2.99 2.95 2jpkA13 ASP 30 H -0.05 -0.00 -0.55 -0.55 8.40 7.25 2jpkA13 ASP 30 HA -0.35 0.16 0.61 -0.75 4.63 4.30 2jpkA13 ASP 30 HB2 -0.63 -0.01 0.14 -0.04 2.71 2.17 2jpkA13 ASP 30 HB3 -0.09 0.12 -0.20 -0.04 2.70 2.49 2jpkA13 LYS 31 H -0.05 0.37 -0.11 -0.55 8.42 8.08 2jpkA13 LYS 31 HA -0.13 0.13 0.50 -0.75 4.32 4.08 2jpkA13 LYS 31 HB2 0.01 0.04 0.06 -0.04 1.87 1.93 2jpkA13 LYS 31 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2jpkA13 LYS 31 HG2 0.07 0.14 0.04 -0.04 1.46 1.67 2jpkA13 LYS 31 HG3 0.13 -0.15 0.05 -0.04 1.46 1.45 2jpkA13 LYS 31 HD2 0.08 -0.01 -0.26 -0.04 1.69 1.46 2jpkA13 LYS 31 HD3 0.07 0.03 -0.05 -0.04 1.68 1.69 2jpkA13 LYS 31 HE2 0.12 0.05 -0.04 -0.04 2.99 3.08 2jpkA13 LYS 31 HE3 0.25 -0.07 -0.06 -0.04 2.99 3.07 2jpkA13 TRP 32 H -0.09 0.10 -0.22 -0.55 7.97 7.22 2jpkA13 TRP 32 HA 0.01 0.09 0.34 -0.75 4.62 4.31 2jpkA13 TRP 32 HB2 0.01 0.07 0.03 -0.04 3.23 3.29 2jpkA13 TRP 32 HB3 0.01 0.01 0.05 -0.04 3.23 3.26 2jpkA13 TRP 32 HD1 0.02 0.00 -0.03 -0.04 7.22 7.17 2jpkA13 TRP 32 HE1 0.04 0.17 0.07 -0.04 10.20 10.44 2jpkA13 TRP 32 HE3 0.01 0.06 -0.39 -0.04 7.59 7.24 2jpkA13 TRP 32 HZ2 0.05 0.02 0.00 -0.04 7.44 7.47 2jpkA13 TRP 32 HZ3 0.01 0.02 -0.07 -0.04 7.13 7.06 2jpkA13 TRP 32 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 2jpkA13 LYS 33 H -0.81 0.16 -0.73 -0.55 8.42 6.49 2jpkA13 LYS 33 HA -0.30 0.08 0.33 -0.75 4.32 3.68 2jpkA13 LYS 33 HB2 -0.37 0.07 0.02 -0.04 1.87 1.54 2jpkA13 LYS 33 HB3 -0.33 -0.02 0.06 -0.04 1.79 1.46 2jpkA13 LYS 33 HG2 -1.75 -0.17 -0.00 -0.04 1.46 -0.51 2jpkA13 LYS 33 HG3 -0.63 0.02 0.08 -0.04 1.46 0.89 2jpkA13 LYS 33 HD2 -1.02 0.01 -0.00 -0.04 1.69 0.64 2jpkA13 LYS 33 HD3 -1.26 -0.03 -0.00 -0.04 1.68 0.35 2jpkA13 LYS 33 HE2 -0.27 0.02 0.01 -0.04 2.99 2.71 2jpkA13 LYS 33 HE3 -0.17 0.00 0.01 -0.04 2.99 2.80 2jpkA13 ASN 34 H -0.10 0.34 -0.50 -0.55 8.53 7.73 2jpkA13 ASN 34 HA -0.03 0.13 0.65 -0.75 4.76 4.76 2jpkA13 ASN 34 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 2jpkA13 ASN 34 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 2jpkA13 ASN 34 HD21 -0.09 -0.04 -0.16 -0.04 7.03 6.70 2jpkA13 ASN 34 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 2jpkA13 ILE 35 H 0.08 0.56 -0.61 -0.55 8.25 7.73 2jpkA13 ILE 35 HA 0.05 0.17 0.56 -0.75 4.18 4.20 2jpkA13 ILE 35 HB 0.13 -0.02 0.04 -0.04 1.89 2.00 2jpkA13 ILE 35 HG12 0.05 -0.04 -0.09 -0.04 1.49 1.36 2jpkA13 ILE 35 HG13 0.04 0.28 -0.32 -0.04 1.21 1.17 2jpkA13 ILE 35 HG23 0.06 -0.01 0.03 -0.04 0.93 0.97 2jpkA13 ILE 35 HD13 0.05 -0.03 -0.20 -0.04 0.88 0.66