============================================================================= 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 -0.098 -2.541 -1.727 -99.200 -91.000 TRP6 3 1.020 -0.343 -2.053 0.568 -99.200 -91.000 TRP 5 1.040 0.636 -4.386 -8.375 -99.200 -91.000 TRP6 5 1.020 0.277 -2.100 -7.916 -99.200 -91.000 TRP 8 1.040 2.801 -12.374 -9.028 -99.200 -91.000 TRP6 8 1.020 2.043 -13.228 -11.092 -99.200 -91.000 TYR 13 0.840 16.565 -7.099 -10.184 -99.200 -91.000 PHE 15 1.000 13.777 -18.749 -10.906 -99.200 -91.000 PHE 19 1.000 17.847 -19.503 -15.829 -99.200 -91.000 TRP 32 1.040 39.309 -6.030 -15.999 -99.200 -91.000 TRP6 32 1.020 41.262 -6.954 -15.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA15 LYS 1 HA -0.39 -0.02 0.19 -0.75 4.32 3.35 2jpkA15 LYS 1 HB2 -0.88 0.04 0.03 -0.04 1.87 1.02 2jpkA15 LYS 1 HB3 -0.61 -0.25 0.06 -0.04 1.79 0.95 2jpkA15 LYS 1 HG2 -0.17 -0.02 0.05 -0.04 1.46 1.28 2jpkA15 LYS 1 HG3 -0.22 0.04 0.07 -0.04 1.46 1.30 2jpkA15 LYS 1 HD2 -0.11 0.04 0.03 -0.04 1.69 1.60 2jpkA15 LYS 1 HD3 -0.27 0.02 0.04 -0.04 1.68 1.43 2jpkA15 LYS 1 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 2jpkA15 LYS 1 HE3 0.06 0.03 0.02 -0.04 2.99 3.06 2jpkA15 LYS 2 H -0.33 0.10 0.11 -0.55 8.42 7.73 2jpkA15 LYS 2 HA -0.22 0.18 0.44 -0.75 4.32 3.96 2jpkA15 LYS 2 HB2 -0.16 -0.11 0.08 -0.04 1.87 1.64 2jpkA15 LYS 2 HB3 -0.08 0.05 0.03 -0.04 1.79 1.74 2jpkA15 LYS 2 HG2 -0.08 0.05 0.03 -0.04 1.46 1.42 2jpkA15 LYS 2 HG3 -0.16 0.01 0.03 -0.04 1.46 1.30 2jpkA15 LYS 2 HD2 -0.11 -0.04 0.06 -0.04 1.69 1.57 2jpkA15 LYS 2 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.60 2jpkA15 LYS 2 HE2 -0.07 0.02 0.01 -0.04 2.99 2.91 2jpkA15 LYS 2 HE3 -0.05 0.01 0.02 -0.04 2.99 2.92 2jpkA15 TRP 3 H -0.52 0.02 -0.22 -0.55 7.97 6.70 2jpkA15 TRP 3 HA -0.85 -0.04 0.30 -0.75 4.62 3.28 2jpkA15 TRP 3 HB2 -0.19 0.30 -0.23 -0.04 3.23 3.07 2jpkA15 TRP 3 HB3 -0.22 -0.10 0.24 -0.04 3.23 3.11 2jpkA15 TRP 3 HD1 -0.82 -0.11 0.03 -0.04 7.22 6.28 2jpkA15 TRP 3 HE1 -0.22 -0.01 0.00 -0.04 10.20 9.94 2jpkA15 TRP 3 HE3 -0.10 0.00 -0.03 -0.04 7.59 7.42 2jpkA15 TRP 3 HZ2 -0.07 -0.02 0.01 -0.04 7.44 7.31 2jpkA15 TRP 3 HZ3 -0.06 -0.02 0.00 -0.04 7.13 7.01 2jpkA15 TRP 3 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.08 2jpkA15 GLY 4 H -0.32 0.10 -0.11 -0.55 8.43 7.55 2jpkA15 GLY 4 HA2 0.09 0.22 0.61 -0.51 4.01 4.43 2jpkA15 GLY 4 HA3 -0.02 0.09 0.27 -0.51 4.01 3.84 2jpkA15 TRP 5 H -0.11 0.07 -0.52 -0.55 7.97 6.86 2jpkA15 TRP 5 HA -0.07 0.20 0.58 -0.75 4.62 4.58 2jpkA15 TRP 5 HB2 0.04 -0.04 0.10 -0.04 3.23 3.30 2jpkA15 TRP 5 HB3 0.01 0.09 0.01 -0.04 3.23 3.30 2jpkA15 TRP 5 HD1 -0.14 0.05 -0.24 -0.04 7.22 6.85 2jpkA15 TRP 5 HE1 -0.06 0.04 -0.02 -0.04 10.20 10.12 2jpkA15 TRP 5 HE3 0.05 0.01 0.01 -0.04 7.59 7.62 2jpkA15 TRP 5 HZ2 0.01 0.02 0.01 -0.04 7.44 7.45 2jpkA15 TRP 5 HZ3 0.09 0.04 0.01 -0.04 7.13 7.23 2jpkA15 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.28 2jpkA15 LEU 6 H 0.23 0.18 0.03 -0.55 8.37 8.25 2jpkA15 LEU 6 HA 0.16 0.09 0.44 -0.75 4.35 4.29 2jpkA15 LEU 6 HB2 0.05 0.05 0.05 -0.04 1.64 1.75 2jpkA15 LEU 6 HB3 0.07 0.03 0.11 -0.04 1.64 1.81 2jpkA15 LEU 6 HG 0.07 -0.06 0.07 -0.04 1.64 1.68 2jpkA15 LEU 6 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.84 2jpkA15 LEU 6 HD23 -0.12 -0.00 0.06 -0.04 0.89 0.78 2jpkA15 ALA 7 H 0.19 0.08 -0.50 -0.55 8.40 7.62 2jpkA15 ALA 7 HA 0.14 0.10 0.40 -0.75 4.34 4.21 2jpkA15 ALA 7 HB3 0.24 0.03 0.02 -0.04 1.41 1.66 2jpkA15 TRP 8 H 0.45 0.26 -0.50 -0.55 7.97 7.64 2jpkA15 TRP 8 HA 0.03 0.15 0.66 -0.75 4.62 4.71 2jpkA15 TRP 8 HB2 0.10 0.14 0.17 -0.04 3.23 3.60 2jpkA15 TRP 8 HB3 0.05 -0.04 0.03 -0.04 3.23 3.23 2jpkA15 TRP 8 HD1 0.06 -0.14 -0.21 -0.04 7.22 6.89 2jpkA15 TRP 8 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.16 2jpkA15 TRP 8 HE3 0.03 -0.01 0.01 -0.04 7.59 7.57 2jpkA15 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.41 2jpkA15 TRP 8 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.10 2jpkA15 TRP 8 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 2jpkA15 VAL 9 H 0.26 0.21 -0.15 -0.55 8.24 8.01 2jpkA15 VAL 9 HA 0.17 0.07 0.58 -0.75 4.13 4.20 2jpkA15 VAL 9 HB 0.13 0.04 0.13 -0.04 2.12 2.38 2jpkA15 VAL 9 HG13 0.13 -0.02 0.02 -0.04 0.97 1.07 2jpkA15 VAL 9 HG23 0.16 0.04 0.00 -0.04 0.95 1.11 2jpkA15 ASP 10 H 0.13 0.43 -0.20 -0.55 8.40 8.21 2jpkA15 ASP 10 HA 0.08 -0.00 0.39 -0.75 4.63 4.34 2jpkA15 ASP 10 HB2 0.08 0.13 0.15 -0.04 2.71 3.03 2jpkA15 ASP 10 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.69 2jpkA15 PRO 11 HA 0.03 0.05 0.37 -0.51 4.44 4.38 2jpkA15 PRO 11 HB2 -0.22 0.02 -0.02 -0.04 2.28 2.02 2jpkA15 PRO 11 HB3 -0.09 0.01 0.08 -0.04 2.02 1.98 2jpkA15 PRO 11 HG2 -0.11 0.17 -0.01 -0.04 2.03 2.03 2jpkA15 PRO 11 HG3 -0.13 0.07 0.09 -0.04 2.03 2.02 2jpkA15 PRO 11 HD2 0.07 -0.11 -0.55 -0.04 3.68 3.05 2jpkA15 PRO 11 HD3 0.02 0.16 0.10 -0.04 3.65 3.89 2jpkA15 ALA 12 H 0.06 0.17 -0.81 -0.55 8.40 7.28 2jpkA15 ALA 12 HA 0.01 0.08 0.49 -0.75 4.34 4.16 2jpkA15 ALA 12 HB3 0.10 0.08 0.17 -0.04 1.41 1.72 2jpkA15 TYR 13 H 0.24 0.61 0.12 -0.55 8.29 8.71 2jpkA15 TYR 13 HA 0.07 0.01 0.40 -0.75 4.56 4.29 2jpkA15 TYR 13 HB2 0.06 0.13 0.20 -0.04 3.06 3.41 2jpkA15 TYR 13 HB3 0.05 0.04 0.04 -0.04 2.98 3.07 2jpkA15 TYR 13 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 2jpkA15 TYR 13 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 2jpkA15 GLU 14 H 0.21 0.43 -0.20 -0.55 8.60 8.50 2jpkA15 GLU 14 HA 0.16 0.01 0.32 -0.75 4.29 4.03 2jpkA15 GLU 14 HB2 0.17 0.06 0.05 -0.04 2.09 2.33 2jpkA15 GLU 14 HB3 0.16 -0.02 -0.02 -0.04 1.99 2.07 2jpkA15 GLU 14 HG2 0.12 -0.06 0.04 -0.04 2.34 2.40 2jpkA15 GLU 14 HG3 0.11 0.25 0.08 -0.04 2.34 2.75 2jpkA15 PHE 15 H 0.29 0.34 -0.57 -0.55 8.34 7.85 2jpkA15 PHE 15 HA 0.09 0.02 0.50 -0.75 4.62 4.48 2jpkA15 PHE 15 HB2 0.04 0.34 0.30 -0.04 3.15 3.78 2jpkA15 PHE 15 HB3 0.04 -0.06 0.01 -0.04 3.06 3.01 2jpkA15 PHE 15 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 2jpkA15 PHE 15 HE2 0.06 -0.02 -0.00 -0.04 7.38 7.38 2jpkA15 PHE 15 HZ 0.05 -0.02 0.00 -0.04 7.32 7.31 2jpkA15 ILE 16 H 0.12 0.54 -0.01 -0.55 8.25 8.36 2jpkA15 ILE 16 HA 0.04 0.02 0.45 -0.75 4.18 3.93 2jpkA15 ILE 16 HB -0.23 0.08 0.17 -0.04 1.89 1.87 2jpkA15 ILE 16 HG12 0.01 0.26 0.03 -0.04 1.49 1.75 2jpkA15 ILE 16 HG13 -0.12 -0.05 -0.04 -0.04 1.21 0.96 2jpkA15 ILE 16 HG23 -0.13 -0.02 -0.06 -0.04 0.93 0.69 2jpkA15 ILE 16 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.78 2jpkA15 LYS 17 H 0.01 0.74 -0.06 -0.55 8.42 8.55 2jpkA15 LYS 17 HA -0.01 0.06 0.31 -0.75 4.32 3.93 2jpkA15 LYS 17 HB2 0.05 -0.03 0.02 -0.04 1.87 1.88 2jpkA15 LYS 17 HB3 0.07 -0.02 0.04 -0.04 1.79 1.83 2jpkA15 LYS 17 HG2 0.11 0.10 0.14 -0.04 1.46 1.76 2jpkA15 LYS 17 HG3 0.06 0.08 -0.13 -0.04 1.46 1.43 2jpkA15 LYS 17 HD2 0.11 -0.03 -0.05 -0.04 1.69 1.69 2jpkA15 LYS 17 HD3 0.17 -0.07 -0.11 -0.04 1.68 1.63 2jpkA15 LYS 17 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2jpkA15 LYS 17 HE3 0.08 0.05 0.03 -0.04 2.99 3.11 2jpkA15 GLY 18 H 0.04 0.26 -0.58 -0.55 8.43 7.60 2jpkA15 GLY 18 HA2 -0.04 0.06 0.59 -0.51 4.01 4.11 2jpkA15 GLY 18 HA3 -0.07 0.08 0.30 -0.51 4.01 3.81 2jpkA15 PHE 19 H 0.11 0.53 -0.05 -0.55 8.34 8.38 2jpkA15 PHE 19 HA -0.11 0.05 0.52 -0.75 4.62 4.32 2jpkA15 PHE 19 HB2 -0.09 0.23 0.21 -0.04 3.15 3.46 2jpkA15 PHE 19 HB3 -0.06 -0.05 -0.01 -0.04 3.06 2.90 2jpkA15 PHE 19 HD2 -0.19 0.04 0.05 -0.04 7.28 7.13 2jpkA15 PHE 19 HE2 -0.12 -0.02 0.02 -0.04 7.38 7.21 2jpkA15 PHE 19 HZ -0.04 -0.02 0.01 -0.04 7.32 7.23 2jpkA15 GLY 20 H 0.06 0.38 -0.44 -0.55 8.43 7.88 2jpkA15 GLY 20 HA2 0.02 0.13 0.77 -0.51 4.01 4.42 2jpkA15 GLY 20 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 2jpkA15 LYS 21 H -0.02 0.29 -0.22 -0.55 8.42 7.91 2jpkA15 LYS 21 HA -0.01 0.16 0.48 -0.75 4.32 4.20 2jpkA15 LYS 21 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 2jpkA15 LYS 21 HB3 -0.03 0.16 0.21 -0.04 1.79 2.09 2jpkA15 LYS 21 HG2 -0.04 -0.11 -0.12 -0.04 1.46 1.16 2jpkA15 LYS 21 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 2jpkA15 LYS 21 HD2 -0.07 0.25 0.07 -0.04 1.69 1.90 2jpkA15 LYS 21 HD3 -0.07 -0.04 -0.01 -0.04 1.68 1.52 2jpkA15 LYS 21 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.89 2jpkA15 LYS 21 HE3 -0.08 0.04 0.06 -0.04 2.99 2.97 2jpkA15 GLY 22 H -0.02 0.03 -0.57 -0.55 8.43 7.33 2jpkA15 GLY 22 HA2 -0.02 0.23 0.76 -0.51 4.01 4.47 2jpkA15 GLY 22 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 2jpkA15 ALA 23 H -0.01 0.51 -0.26 -0.55 8.40 8.10 2jpkA15 ALA 23 HA -0.00 0.05 0.52 -0.75 4.34 4.15 2jpkA15 ALA 23 HB3 0.00 0.01 0.14 -0.04 1.41 1.53 2jpkA15 ILE 24 H -0.00 0.26 0.26 -0.55 8.25 8.22 2jpkA15 ILE 24 HA 0.00 0.00 0.40 -0.75 4.18 3.83 2jpkA15 ILE 24 HB 0.00 0.00 0.08 -0.04 1.89 1.93 2jpkA15 ILE 24 HG12 -0.01 0.06 0.16 -0.04 1.49 1.66 2jpkA15 ILE 24 HG13 -0.00 0.07 0.05 -0.04 1.21 1.28 2jpkA15 ILE 24 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2jpkA15 ILE 24 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 2jpkA15 LYS 25 H 0.00 0.04 -0.29 -0.55 8.42 7.62 2jpkA15 LYS 25 HA 0.01 0.10 0.35 -0.75 4.32 4.03 2jpkA15 LYS 25 HB2 0.00 0.06 -0.01 -0.04 1.87 1.88 2jpkA15 LYS 25 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 2jpkA15 LYS 25 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 2jpkA15 LYS 25 HG3 0.00 -0.20 -0.06 -0.04 1.46 1.16 2jpkA15 LYS 25 HD2 -0.00 0.08 -0.31 -0.04 1.69 1.42 2jpkA15 LYS 25 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.53 2jpkA15 LYS 25 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jpkA15 LYS 25 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 2jpkA15 GLU 26 H 0.00 0.17 -0.40 -0.55 8.60 7.83 2jpkA15 GLU 26 HA 0.01 0.05 0.37 -0.75 4.29 3.97 2jpkA15 GLU 26 HB2 0.01 0.14 -0.03 -0.04 2.09 2.16 2jpkA15 GLU 26 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2jpkA15 GLU 26 HG2 -0.00 -0.14 -0.01 -0.04 2.34 2.15 2jpkA15 GLU 26 HG3 -0.01 0.07 0.01 -0.04 2.34 2.38 2jpkA15 GLY 27 H 0.01 0.11 -0.50 -0.55 8.43 7.51 2jpkA15 GLY 27 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 2jpkA15 GLY 27 HA3 0.02 0.17 0.80 -0.51 4.01 4.50 2jpkA15 ASN 28 H 0.01 0.14 0.08 -0.55 8.53 8.22 2jpkA15 ASN 28 HA 0.01 0.10 0.50 -0.75 4.76 4.62 2jpkA15 ASN 28 HB2 -0.01 -0.00 0.03 -0.04 2.88 2.85 2jpkA15 ASN 28 HB3 -0.04 -0.08 -0.25 -0.04 2.79 2.38 2jpkA15 ASN 28 HD21 -0.04 -0.01 -0.14 -0.04 7.03 6.80 2jpkA15 ASN 28 HD22 -0.03 0.08 -0.07 -0.04 7.74 7.68 2jpkA15 LYS 29 H 0.02 0.20 0.15 -0.55 8.42 8.24 2jpkA15 LYS 29 HA 0.09 0.12 0.37 -0.75 4.32 4.14 2jpkA15 LYS 29 HB2 0.03 -0.02 0.19 -0.04 1.87 2.04 2jpkA15 LYS 29 HB3 0.08 0.02 0.01 -0.04 1.79 1.85 2jpkA15 LYS 29 HG2 0.07 -0.00 0.04 -0.04 1.46 1.52 2jpkA15 LYS 29 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 2jpkA15 LYS 29 HD2 0.03 0.03 0.09 -0.04 1.69 1.79 2jpkA15 LYS 29 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 2jpkA15 LYS 29 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 2jpkA15 LYS 29 HE3 0.03 0.05 0.03 -0.04 2.99 3.06 2jpkA15 ASP 30 H -0.04 0.13 -0.11 -0.55 8.40 7.84 2jpkA15 ASP 30 HA -0.40 0.14 0.65 -0.75 4.63 4.27 2jpkA15 ASP 30 HB2 -0.16 0.03 0.12 -0.04 2.71 2.66 2jpkA15 ASP 30 HB3 -0.43 0.00 0.20 -0.04 2.70 2.43 2jpkA15 LYS 31 H -0.05 0.62 -0.65 -0.55 8.42 7.78 2jpkA15 LYS 31 HA -0.13 0.12 0.57 -0.75 4.32 4.13 2jpkA15 LYS 31 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 2jpkA15 LYS 31 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.78 2jpkA15 LYS 31 HG2 0.06 0.05 0.05 -0.04 1.46 1.58 2jpkA15 LYS 31 HG3 0.13 -0.06 0.09 -0.04 1.46 1.58 2jpkA15 LYS 31 HD2 0.06 -0.03 -0.37 -0.04 1.69 1.31 2jpkA15 LYS 31 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 2jpkA15 LYS 31 HE2 0.29 -0.08 -0.04 -0.04 2.99 3.12 2jpkA15 LYS 31 HE3 0.17 -0.01 -0.13 -0.04 2.99 2.98 2jpkA15 TRP 32 H -0.10 0.20 -0.01 -0.55 7.97 7.51 2jpkA15 TRP 32 HA 0.00 0.15 0.42 -0.75 4.62 4.44 2jpkA15 TRP 32 HB2 0.00 0.04 0.04 -0.04 3.23 3.27 2jpkA15 TRP 32 HB3 0.00 0.05 0.11 -0.04 3.23 3.35 2jpkA15 TRP 32 HD1 0.00 0.15 0.18 -0.04 7.22 7.51 2jpkA15 TRP 32 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 2jpkA15 TRP 32 HE3 0.00 0.02 -0.39 -0.04 7.59 7.19 2jpkA15 TRP 32 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2jpkA15 TRP 32 HZ3 0.00 0.02 -0.06 -0.04 7.13 7.05 2jpkA15 TRP 32 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2jpkA15 LYS 33 H -1.00 0.09 -0.55 -0.55 8.42 6.40 2jpkA15 LYS 33 HA -0.27 0.09 0.37 -0.75 4.32 3.75 2jpkA15 LYS 33 HB2 -0.48 0.11 -0.02 -0.04 1.87 1.44 2jpkA15 LYS 33 HB3 -0.44 0.01 0.04 -0.04 1.79 1.36 2jpkA15 LYS 33 HG2 -2.63 -0.01 -0.02 -0.04 1.46 -1.23 2jpkA15 LYS 33 HG3 -1.70 -0.09 -0.04 -0.04 1.46 -0.41 2jpkA15 LYS 33 HD2 -0.61 -0.04 0.03 -0.04 1.69 1.03 2jpkA15 LYS 33 HD3 -0.46 0.07 0.04 -0.04 1.68 1.28 2jpkA15 LYS 33 HE2 -0.38 -0.00 0.01 -0.04 2.99 2.57 2jpkA15 LYS 33 HE3 -0.19 -0.01 0.00 -0.04 2.99 2.75 2jpkA15 ASN 34 H -0.19 0.21 -0.41 -0.55 8.53 7.60 2jpkA15 ASN 34 HA -0.06 0.15 0.67 -0.75 4.76 4.77 2jpkA15 ASN 34 HB2 -0.10 0.04 0.09 -0.04 2.88 2.87 2jpkA15 ASN 34 HB3 -0.05 -0.02 0.07 -0.04 2.79 2.75 2jpkA15 ASN 34 HD21 -0.15 -0.07 -0.17 -0.04 7.03 6.60 2jpkA15 ASN 34 HD22 -0.09 -0.01 -0.05 -0.04 7.74 7.54 2jpkA15 ILE 35 H 0.01 0.14 -0.62 -0.55 8.25 7.24 2jpkA15 ILE 35 HA 0.08 0.02 0.18 -0.75 4.18 3.69 2jpkA15 ILE 35 HB 0.03 0.14 -0.12 -0.04 1.89 1.89 2jpkA15 ILE 35 HG12 0.07 -0.07 -0.04 -0.04 1.49 1.41 2jpkA15 ILE 35 HG13 0.10 0.28 -0.05 -0.04 1.21 1.51 2jpkA15 ILE 35 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 2jpkA15 ILE 35 HD13 0.04 0.06 -0.22 -0.04 0.88 0.72