============================================================================= 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 1.062 -2.122 -1.423 -99.200 -91.000 TRP6 3 1.020 1.174 -1.430 0.830 -99.200 -91.000 TRP 5 1.040 1.016 -4.967 -7.930 -99.200 -91.000 TRP6 5 1.020 0.563 -2.656 -7.791 -99.200 -91.000 TRP 8 1.040 3.477 -12.847 -7.361 -99.200 -91.000 TRP6 8 1.020 2.448 -14.221 -8.979 -99.200 -91.000 TYR 13 0.840 16.506 -7.369 -11.763 -99.200 -91.000 PHE 15 1.000 13.883 -18.639 -10.272 -99.200 -91.000 PHE 19 1.000 15.287 -18.942 -17.245 -99.200 -91.000 TRP 32 1.040 34.935 -7.181 -10.121 -99.200 -91.000 TRP6 32 1.020 36.927 -6.768 -8.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA3 LYS 1 HA -0.50 -0.12 0.24 -0.75 4.32 3.19 2jpkA3 LYS 1 HB2 -1.69 0.05 0.08 -0.04 1.87 0.28 2jpkA3 LYS 1 HB3 -1.41 -0.12 -0.03 -0.04 1.79 0.19 2jpkA3 LYS 1 HG2 -0.29 0.03 0.05 -0.04 1.46 1.21 2jpkA3 LYS 1 HG3 -0.14 0.04 0.03 -0.04 1.46 1.35 2jpkA3 LYS 1 HD2 -0.30 -0.10 0.03 -0.04 1.69 1.28 2jpkA3 LYS 1 HD3 -0.14 0.01 0.04 -0.04 1.68 1.55 2jpkA3 LYS 1 HE2 0.06 0.04 0.02 -0.04 2.99 3.06 2jpkA3 LYS 1 HE3 0.16 -0.01 0.02 -0.04 2.99 3.11 2jpkA3 LYS 2 H -0.39 0.11 0.10 -0.55 8.42 7.68 2jpkA3 LYS 2 HA -0.26 0.16 0.39 -0.75 4.32 3.85 2jpkA3 LYS 2 HB2 -0.11 0.04 0.04 -0.04 1.87 1.80 2jpkA3 LYS 2 HB3 -0.16 0.06 0.12 -0.04 1.79 1.76 2jpkA3 LYS 2 HG2 -0.28 -0.12 0.13 -0.04 1.46 1.15 2jpkA3 LYS 2 HG3 -0.18 -0.19 -0.08 -0.04 1.46 0.97 2jpkA3 LYS 2 HD2 -0.07 0.05 0.01 -0.04 1.69 1.64 2jpkA3 LYS 2 HD3 -0.10 0.05 0.05 -0.04 1.68 1.64 2jpkA3 LYS 2 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2jpkA3 LYS 2 HE3 -0.02 0.06 0.01 -0.04 2.99 2.99 2jpkA3 TRP 3 H -0.55 0.02 -0.24 -0.55 7.97 6.66 2jpkA3 TRP 3 HA -0.85 -0.04 0.30 -0.75 4.62 3.27 2jpkA3 TRP 3 HB2 -0.19 0.30 -0.15 -0.04 3.23 3.15 2jpkA3 TRP 3 HB3 -0.23 -0.11 0.22 -0.04 3.23 3.07 2jpkA3 TRP 3 HD1 -0.75 -0.10 0.02 -0.04 7.22 6.35 2jpkA3 TRP 3 HE1 -0.21 -0.01 0.00 -0.04 10.20 9.95 2jpkA3 TRP 3 HE3 -0.10 -0.01 -0.03 -0.04 7.59 7.42 2jpkA3 TRP 3 HZ2 -0.08 -0.02 0.01 -0.04 7.44 7.31 2jpkA3 TRP 3 HZ3 -0.06 -0.02 0.00 -0.04 7.13 7.01 2jpkA3 TRP 3 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.08 2jpkA3 GLY 4 H -0.33 0.09 -0.14 -0.55 8.43 7.51 2jpkA3 GLY 4 HA2 0.10 0.23 0.62 -0.51 4.01 4.45 2jpkA3 GLY 4 HA3 -0.02 0.09 0.27 -0.51 4.01 3.83 2jpkA3 TRP 5 H -0.11 0.07 -0.52 -0.55 7.97 6.86 2jpkA3 TRP 5 HA -0.06 0.20 0.58 -0.75 4.62 4.60 2jpkA3 TRP 5 HB2 0.04 -0.04 0.10 -0.04 3.23 3.29 2jpkA3 TRP 5 HB3 0.01 0.09 0.01 -0.04 3.23 3.30 2jpkA3 TRP 5 HD1 -0.13 0.05 -0.24 -0.04 7.22 6.86 2jpkA3 TRP 5 HE1 -0.06 0.04 -0.02 -0.04 10.20 10.12 2jpkA3 TRP 5 HE3 0.04 0.01 0.01 -0.04 7.59 7.61 2jpkA3 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jpkA3 TRP 5 HZ3 0.07 0.04 0.01 -0.04 7.13 7.20 2jpkA3 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 2jpkA3 LEU 6 H 0.23 0.18 0.03 -0.55 8.37 8.26 2jpkA3 LEU 6 HA 0.15 0.10 0.44 -0.75 4.35 4.29 2jpkA3 LEU 6 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 2jpkA3 LEU 6 HB3 0.08 0.03 0.10 -0.04 1.64 1.81 2jpkA3 LEU 6 HG 0.08 -0.08 0.09 -0.04 1.64 1.69 2jpkA3 LEU 6 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 2jpkA3 LEU 6 HD23 -0.09 0.00 0.05 -0.04 0.89 0.81 2jpkA3 ALA 7 H 0.20 0.08 -0.46 -0.55 8.40 7.67 2jpkA3 ALA 7 HA 0.13 0.10 0.41 -0.75 4.34 4.23 2jpkA3 ALA 7 HB3 0.23 0.02 0.04 -0.04 1.41 1.66 2jpkA3 TRP 8 H 0.45 0.23 -0.50 -0.55 7.97 7.60 2jpkA3 TRP 8 HA 0.02 0.15 0.67 -0.75 4.62 4.70 2jpkA3 TRP 8 HB2 0.10 0.13 0.18 -0.04 3.23 3.60 2jpkA3 TRP 8 HB3 0.03 -0.04 0.03 -0.04 3.23 3.22 2jpkA3 TRP 8 HD1 0.06 -0.15 -0.17 -0.04 7.22 6.92 2jpkA3 TRP 8 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.15 2jpkA3 TRP 8 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 2jpkA3 TRP 8 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2jpkA3 TRP 8 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.09 2jpkA3 TRP 8 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.16 2jpkA3 VAL 9 H 0.25 0.25 -0.12 -0.55 8.24 8.07 2jpkA3 VAL 9 HA 0.15 0.08 0.57 -0.75 4.13 4.17 2jpkA3 VAL 9 HB 0.12 0.02 0.11 -0.04 2.12 2.33 2jpkA3 VAL 9 HG13 0.10 -0.01 0.01 -0.04 0.97 1.03 2jpkA3 VAL 9 HG23 0.14 0.03 0.00 -0.04 0.95 1.09 2jpkA3 ASP 10 H 0.12 0.42 -0.21 -0.55 8.40 8.17 2jpkA3 ASP 10 HA 0.07 0.00 0.40 -0.75 4.63 4.35 2jpkA3 ASP 10 HB2 0.07 0.14 0.18 -0.04 2.71 3.06 2jpkA3 ASP 10 HB3 0.05 0.00 -0.00 -0.04 2.70 2.71 2jpkA3 PRO 11 HA 0.04 0.06 0.38 -0.51 4.44 4.41 2jpkA3 PRO 11 HB2 -0.27 0.02 -0.03 -0.04 2.28 1.96 2jpkA3 PRO 11 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 2jpkA3 PRO 11 HG2 -0.15 0.16 0.01 -0.04 2.03 2.01 2jpkA3 PRO 11 HG3 -0.15 0.08 0.10 -0.04 2.03 2.02 2jpkA3 PRO 11 HD2 0.05 -0.12 -0.56 -0.04 3.68 3.01 2jpkA3 PRO 11 HD3 0.01 0.16 0.10 -0.04 3.65 3.88 2jpkA3 ALA 12 H 0.03 0.19 -0.67 -0.55 8.40 7.40 2jpkA3 ALA 12 HA -0.08 0.07 0.50 -0.75 4.34 4.07 2jpkA3 ALA 12 HB3 0.05 0.07 0.14 -0.04 1.41 1.63 2jpkA3 TYR 13 H 0.21 0.75 0.05 -0.55 8.29 8.74 2jpkA3 TYR 13 HA 0.05 0.02 0.44 -0.75 4.56 4.32 2jpkA3 TYR 13 HB2 0.04 0.10 0.18 -0.04 3.06 3.34 2jpkA3 TYR 13 HB3 0.05 0.04 0.11 -0.04 2.98 3.14 2jpkA3 TYR 13 HD2 0.03 0.00 -0.07 -0.04 7.15 7.08 2jpkA3 TYR 13 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2jpkA3 GLU 14 H 0.22 0.47 -0.10 -0.55 8.60 8.64 2jpkA3 GLU 14 HA 0.15 0.04 0.36 -0.75 4.29 4.09 2jpkA3 GLU 14 HB2 0.13 -0.03 0.07 -0.04 2.09 2.22 2jpkA3 GLU 14 HB3 0.15 0.07 0.12 -0.04 1.99 2.28 2jpkA3 GLU 14 HG2 0.18 -0.00 0.07 -0.04 2.34 2.55 2jpkA3 GLU 14 HG3 0.33 0.03 -0.27 -0.04 2.34 2.38 2jpkA3 PHE 15 H 0.29 0.25 -0.74 -0.55 8.34 7.58 2jpkA3 PHE 15 HA 0.06 0.02 0.47 -0.75 4.62 4.42 2jpkA3 PHE 15 HB2 0.02 0.25 0.29 -0.04 3.15 3.67 2jpkA3 PHE 15 HB3 0.05 -0.06 0.00 -0.04 3.06 3.01 2jpkA3 PHE 15 HD2 0.10 -0.02 -0.00 -0.04 7.28 7.32 2jpkA3 PHE 15 HE2 0.05 -0.03 -0.00 -0.04 7.38 7.37 2jpkA3 PHE 15 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 2jpkA3 ILE 16 H 0.08 0.49 -0.10 -0.55 8.25 8.18 2jpkA3 ILE 16 HA 0.06 -0.02 0.39 -0.75 4.18 3.85 2jpkA3 ILE 16 HB -0.24 0.19 0.11 -0.04 1.89 1.91 2jpkA3 ILE 16 HG12 -0.06 0.29 0.16 -0.04 1.49 1.84 2jpkA3 ILE 16 HG13 -0.16 -0.05 0.03 -0.04 1.21 0.99 2jpkA3 ILE 16 HG23 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2jpkA3 ILE 16 HD13 -0.15 -0.03 0.00 -0.04 0.88 0.66 2jpkA3 LYS 17 H 0.01 0.30 -0.64 -0.55 8.42 7.53 2jpkA3 LYS 17 HA -0.01 0.06 0.34 -0.75 4.32 3.96 2jpkA3 LYS 17 HB2 0.03 0.26 0.11 -0.04 1.87 2.22 2jpkA3 LYS 17 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2jpkA3 LYS 17 HG2 -0.01 0.09 0.03 -0.04 1.46 1.52 2jpkA3 LYS 17 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 2jpkA3 LYS 17 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2jpkA3 LYS 17 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2jpkA3 LYS 17 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2jpkA3 LYS 17 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.02 2jpkA3 GLY 18 H 0.00 0.40 -0.24 -0.55 8.43 8.05 2jpkA3 GLY 18 HA2 -0.04 0.13 0.82 -0.51 4.01 4.41 2jpkA3 GLY 18 HA3 -0.09 0.03 0.30 -0.51 4.01 3.75 2jpkA3 PHE 19 H 0.13 0.50 0.05 -0.55 8.34 8.46 2jpkA3 PHE 19 HA -0.07 0.03 0.40 -0.75 4.62 4.23 2jpkA3 PHE 19 HB2 -0.01 0.11 0.04 -0.04 3.15 3.25 2jpkA3 PHE 19 HB3 -0.02 0.01 -0.03 -0.04 3.06 2.98 2jpkA3 PHE 19 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 2jpkA3 PHE 19 HE2 0.07 -0.02 0.01 -0.04 7.38 7.40 2jpkA3 PHE 19 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 2jpkA3 GLY 20 H 0.07 0.28 -0.63 -0.55 8.43 7.61 2jpkA3 GLY 20 HA2 0.02 0.10 0.59 -0.51 4.01 4.21 2jpkA3 GLY 20 HA3 0.06 0.00 0.32 -0.51 4.01 3.88 2jpkA3 LYS 21 H -0.01 0.32 -0.09 -0.55 8.42 8.08 2jpkA3 LYS 21 HA 0.01 0.19 0.45 -0.75 4.32 4.21 2jpkA3 LYS 21 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 2jpkA3 LYS 21 HB3 -0.01 0.18 0.27 -0.04 1.79 2.18 2jpkA3 LYS 21 HG2 -0.02 -0.08 -0.11 -0.04 1.46 1.21 2jpkA3 LYS 21 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.35 2jpkA3 LYS 21 HD2 -0.04 0.13 0.19 -0.04 1.69 1.93 2jpkA3 LYS 21 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.59 2jpkA3 LYS 21 HE2 -0.04 -0.06 0.02 -0.04 2.99 2.87 2jpkA3 LYS 21 HE3 -0.04 -0.01 0.05 -0.04 2.99 2.96 2jpkA3 GLY 22 H -0.00 -0.00 -0.51 -0.55 8.43 7.37 2jpkA3 GLY 22 HA2 -0.00 0.08 0.37 -0.51 4.01 3.95 2jpkA3 GLY 22 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2jpkA3 ALA 23 H 0.01 0.38 -0.36 -0.55 8.40 7.88 2jpkA3 ALA 23 HA 0.01 -0.05 0.41 -0.75 4.34 3.96 2jpkA3 ALA 23 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2jpkA3 ILE 24 H 0.01 0.11 0.21 -0.55 8.25 8.03 2jpkA3 ILE 24 HA 0.01 0.21 0.48 -0.75 4.18 4.13 2jpkA3 ILE 24 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 2jpkA3 ILE 24 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.47 2jpkA3 ILE 24 HG13 0.00 0.11 -0.02 -0.04 1.21 1.27 2jpkA3 ILE 24 HG23 0.00 -0.01 0.01 -0.04 0.93 0.89 2jpkA3 ILE 24 HD13 0.00 0.01 0.09 -0.04 0.88 0.95 2jpkA3 LYS 25 H 0.01 0.03 -0.04 -0.55 8.42 7.86 2jpkA3 LYS 25 HA 0.02 0.09 0.36 -0.75 4.32 4.04 2jpkA3 LYS 25 HB2 0.01 0.06 0.00 -0.04 1.87 1.91 2jpkA3 LYS 25 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2jpkA3 LYS 25 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 2jpkA3 LYS 25 HG3 0.01 -0.20 -0.01 -0.04 1.46 1.22 2jpkA3 LYS 25 HD2 0.00 0.03 -0.09 -0.04 1.69 1.60 2jpkA3 LYS 25 HD3 0.01 0.10 -0.45 -0.04 1.68 1.30 2jpkA3 LYS 25 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 2jpkA3 LYS 25 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2jpkA3 GLU 26 H 0.02 0.05 -0.46 -0.55 8.60 7.66 2jpkA3 GLU 26 HA 0.02 0.04 0.38 -0.75 4.29 3.98 2jpkA3 GLU 26 HB2 0.02 0.21 -0.05 -0.04 2.09 2.22 2jpkA3 GLU 26 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 2jpkA3 GLU 26 HG2 -0.00 -0.05 -0.06 -0.04 2.34 2.19 2jpkA3 GLU 26 HG3 0.01 -0.14 -0.04 -0.04 2.34 2.12 2jpkA3 GLY 27 H 0.03 0.04 -0.63 -0.55 8.43 7.32 2jpkA3 GLY 27 HA2 0.05 -0.09 0.31 -0.51 4.01 3.77 2jpkA3 GLY 27 HA3 0.07 0.17 0.79 -0.51 4.01 4.53 2jpkA3 ASN 28 H 0.04 0.07 0.16 -0.55 8.53 8.25 2jpkA3 ASN 28 HA 0.02 0.23 0.42 -0.75 4.76 4.67 2jpkA3 ASN 28 HB2 -0.00 0.10 0.21 -0.04 2.88 3.15 2jpkA3 ASN 28 HB3 -0.02 -0.31 0.14 -0.04 2.79 2.55 2jpkA3 ASN 28 HD21 -0.01 0.03 0.07 -0.04 7.03 7.07 2jpkA3 ASN 28 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 2jpkA3 LYS 29 H 0.01 0.13 0.18 -0.55 8.42 8.18 2jpkA3 LYS 29 HA 0.08 0.24 0.56 -0.75 4.32 4.44 2jpkA3 LYS 29 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 2jpkA3 LYS 29 HB3 0.04 0.03 0.07 -0.04 1.79 1.89 2jpkA3 LYS 29 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 2jpkA3 LYS 29 HG3 0.03 0.10 0.04 -0.04 1.46 1.59 2jpkA3 LYS 29 HD2 0.01 0.02 0.03 -0.04 1.69 1.72 2jpkA3 LYS 29 HD3 0.00 -0.06 0.08 -0.04 1.68 1.67 2jpkA3 LYS 29 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2jpkA3 LYS 29 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2jpkA3 ASP 30 H -0.05 -0.02 -0.14 -0.55 8.40 7.65 2jpkA3 ASP 30 HA -0.36 0.22 0.59 -0.75 4.63 4.33 2jpkA3 ASP 30 HB2 -0.59 -0.04 0.19 -0.04 2.71 2.24 2jpkA3 ASP 30 HB3 -0.22 0.16 -0.01 -0.04 2.70 2.59 2jpkA3 LYS 31 H -0.02 0.22 -0.19 -0.55 8.42 7.88 2jpkA3 LYS 31 HA -0.10 0.10 0.38 -0.75 4.32 3.94 2jpkA3 LYS 31 HB2 0.02 0.15 0.08 -0.04 1.87 2.07 2jpkA3 LYS 31 HB3 0.01 -0.15 0.19 -0.04 1.79 1.79 2jpkA3 LYS 31 HG2 0.08 -0.11 0.09 -0.04 1.46 1.48 2jpkA3 LYS 31 HG3 0.16 -0.07 -0.05 -0.04 1.46 1.46 2jpkA3 LYS 31 HD2 0.10 0.03 -0.52 -0.04 1.69 1.27 2jpkA3 LYS 31 HD3 0.08 0.09 -0.08 -0.04 1.68 1.72 2jpkA3 LYS 31 HE2 0.15 0.11 -0.04 -0.04 2.99 3.17 2jpkA3 LYS 31 HE3 0.32 -0.12 -0.10 -0.04 2.99 3.04 2jpkA3 TRP 32 H -0.00 0.07 -0.52 -0.55 7.97 6.96 2jpkA3 TRP 32 HA 0.01 0.16 0.41 -0.75 4.62 4.43 2jpkA3 TRP 32 HB2 0.01 0.03 0.01 -0.04 3.23 3.24 2jpkA3 TRP 32 HB3 0.01 0.05 0.02 -0.04 3.23 3.26 2jpkA3 TRP 32 HD1 0.01 0.03 -0.11 -0.04 7.22 7.11 2jpkA3 TRP 32 HE1 0.00 0.18 0.06 -0.04 10.20 10.40 2jpkA3 TRP 32 HE3 0.00 -0.00 -0.34 -0.04 7.59 7.21 2jpkA3 TRP 32 HZ2 0.00 0.02 0.02 -0.04 7.44 7.45 2jpkA3 TRP 32 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 2jpkA3 TRP 32 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2jpkA3 LYS 33 H -1.03 0.38 -0.32 -0.55 8.42 6.90 2jpkA3 LYS 33 HA -0.42 0.06 0.40 -0.75 4.32 3.61 2jpkA3 LYS 33 HB2 -0.57 0.14 0.10 -0.04 1.87 1.50 2jpkA3 LYS 33 HB3 -0.45 -0.02 0.07 -0.04 1.79 1.34 2jpkA3 LYS 33 HG2 -2.20 -0.01 0.03 -0.04 1.46 -0.76 2jpkA3 LYS 33 HG3 -2.11 -0.06 0.12 -0.04 1.46 -0.64 2jpkA3 LYS 33 HD2 -0.52 -0.01 0.04 -0.04 1.69 1.16 2jpkA3 LYS 33 HD3 -0.45 -0.00 0.03 -0.04 1.68 1.22 2jpkA3 LYS 33 HE2 -0.32 0.01 0.03 -0.04 2.99 2.67 2jpkA3 LYS 33 HE3 -0.18 -0.01 0.02 -0.04 2.99 2.78 2jpkA3 ASN 34 H -0.18 0.24 -0.50 -0.55 8.53 7.54 2jpkA3 ASN 34 HA -0.07 0.11 0.66 -0.75 4.76 4.71 2jpkA3 ASN 34 HB2 -0.09 0.03 0.08 -0.04 2.88 2.87 2jpkA3 ASN 34 HB3 -0.04 0.01 0.08 -0.04 2.79 2.81 2jpkA3 ASN 34 HD21 -0.16 -0.06 -0.23 -0.04 7.03 6.54 2jpkA3 ASN 34 HD22 -0.10 -0.03 -0.07 -0.04 7.74 7.51 2jpkA3 ILE 35 H 0.02 0.25 -0.62 -0.55 8.25 7.34 2jpkA3 ILE 35 HA 0.08 0.06 0.18 -0.75 4.18 3.75 2jpkA3 ILE 35 HB 0.02 0.14 -0.14 -0.04 1.89 1.87 2jpkA3 ILE 35 HG12 0.04 0.07 -0.31 -0.04 1.49 1.25 2jpkA3 ILE 35 HG13 0.05 -0.05 -0.09 -0.04 1.21 1.08 2jpkA3 ILE 35 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 2jpkA3 ILE 35 HD13 0.12 0.03 0.03 -0.04 0.88 1.01