============================================================================= 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 12.222 -5.160 -17.673 -99.200 -91.000 TRP6 3 1.020 10.865 -3.383 -18.424 -99.200 -91.000 TRP 5 1.040 7.797 -1.567 -9.120 -99.200 -91.000 TRP6 5 1.020 6.345 -0.382 -10.553 -99.200 -91.000 TRP 8 1.040 9.007 -6.473 -6.325 -99.200 -91.000 TRP6 8 1.020 7.163 -6.687 -4.869 -99.200 -91.000 TYR 13 0.840 3.858 -11.711 -19.110 -99.200 -91.000 PHE 15 1.000 12.722 -18.941 -16.132 -99.200 -91.000 PHE 19 1.000 14.498 -13.601 -27.881 -99.200 -91.000 TRP 32 1.040 23.266 4.533 -24.579 -99.200 -91.000 TRP6 32 1.020 23.200 6.877 -24.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpmA9 LYS 1 HA 0.12 0.00 0.19 -0.75 4.32 3.88 2jpmA9 LYS 1 HB2 0.10 0.01 -0.02 -0.04 1.87 1.91 2jpmA9 LYS 1 HB3 0.10 0.02 0.05 -0.04 1.79 1.92 2jpmA9 LYS 1 HG2 0.26 -0.15 0.07 -0.04 1.46 1.59 2jpmA9 LYS 1 HG3 0.09 0.02 -0.04 -0.04 1.46 1.49 2jpmA9 LYS 1 HD2 0.18 -0.00 0.03 -0.04 1.69 1.86 2jpmA9 LYS 1 HD3 0.22 0.00 0.01 -0.04 1.68 1.88 2jpmA9 LYS 1 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 2jpmA9 LYS 1 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 2jpmA9 LYS 2 H 0.41 0.29 0.03 -0.55 8.42 8.59 2jpmA9 LYS 2 HA 0.27 0.07 0.59 -0.75 4.32 4.50 2jpmA9 LYS 2 HB2 0.17 0.20 -0.28 -0.04 1.87 1.92 2jpmA9 LYS 2 HB3 0.28 -0.05 0.04 -0.04 1.79 2.02 2jpmA9 LYS 2 HG2 0.24 -0.18 -0.06 -0.04 1.46 1.42 2jpmA9 LYS 2 HG3 0.20 -0.02 0.14 -0.04 1.46 1.74 2jpmA9 LYS 2 HD2 0.11 0.11 0.04 -0.04 1.69 1.91 2jpmA9 LYS 2 HD3 0.11 0.02 -0.03 -0.04 1.68 1.74 2jpmA9 LYS 2 HE2 0.08 0.05 -0.01 -0.04 2.99 3.06 2jpmA9 LYS 2 HE3 0.14 -0.09 -0.02 -0.04 2.99 2.98 2jpmA9 TRP 3 H 0.48 0.26 0.14 -0.55 7.97 8.30 2jpmA9 TRP 3 HA 0.08 0.16 0.61 -0.75 4.62 4.71 2jpmA9 TRP 3 HB2 0.07 0.06 0.11 -0.04 3.23 3.43 2jpmA9 TRP 3 HB3 0.06 0.04 -0.06 -0.04 3.23 3.24 2jpmA9 TRP 3 HD1 0.04 0.03 -0.06 -0.04 7.22 7.19 2jpmA9 TRP 3 HE1 0.01 -0.12 -0.11 -0.04 10.20 9.93 2jpmA9 TRP 3 HE3 0.08 -0.16 -0.48 -0.04 7.59 6.98 2jpmA9 TRP 3 HZ2 -0.02 -0.03 -0.11 -0.04 7.44 7.23 2jpmA9 TRP 3 HZ3 0.05 0.11 -0.07 -0.04 7.13 7.17 2jpmA9 TRP 3 HH2 -0.01 0.07 -0.02 -0.04 7.19 7.18 2jpmA9 GLY 4 H 0.32 0.12 -0.04 -0.55 8.43 8.29 2jpmA9 GLY 4 HA2 0.22 0.09 0.36 -0.51 4.01 4.18 2jpmA9 GLY 4 HA3 0.23 0.12 0.27 -0.51 4.01 4.12 2jpmA9 TRP 5 H 0.40 0.12 -0.68 -0.55 7.97 7.26 2jpmA9 TRP 5 HA 0.31 0.13 0.46 -0.75 4.62 4.77 2jpmA9 TRP 5 HB2 0.13 -0.00 0.02 -0.04 3.23 3.34 2jpmA9 TRP 5 HB3 0.06 0.13 0.07 -0.04 3.23 3.45 2jpmA9 TRP 5 HD1 0.52 -0.00 0.06 -0.04 7.22 7.76 2jpmA9 TRP 5 HE1 0.19 0.01 -0.03 -0.04 10.20 10.33 2jpmA9 TRP 5 HE3 0.01 0.05 0.01 -0.04 7.59 7.61 2jpmA9 TRP 5 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2jpmA9 TRP 5 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 2jpmA9 TRP 5 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 2jpmA9 LEU 6 H -0.08 0.21 -0.10 -0.55 8.37 7.84 2jpmA9 LEU 6 HA -0.81 0.13 0.55 -0.75 4.35 3.47 2jpmA9 LEU 6 HB2 -0.76 0.04 0.07 -0.04 1.64 0.94 2jpmA9 LEU 6 HB3 -0.68 0.05 0.13 -0.04 1.64 1.09 2jpmA9 LEU 6 HG -0.49 0.00 -0.19 -0.04 1.64 0.91 2jpmA9 LEU 6 HD13 -0.56 -0.00 0.03 -0.04 0.93 0.35 2jpmA9 LEU 6 HD23 -0.82 -0.00 -0.02 -0.04 0.89 -0.00 2jpmA9 ALA 7 H -0.01 0.32 -0.38 -0.55 8.40 7.78 2jpmA9 ALA 7 HA -0.03 0.02 0.27 -0.75 4.34 3.84 2jpmA9 ALA 7 HB3 0.16 0.02 0.05 -0.04 1.41 1.59 2jpmA9 TRP 8 H 0.34 0.29 -0.22 -0.55 7.97 7.83 2jpmA9 TRP 8 HA -0.02 0.08 0.46 -0.75 4.62 4.39 2jpmA9 TRP 8 HB2 0.01 -0.00 0.11 -0.04 3.23 3.30 2jpmA9 TRP 8 HB3 0.02 -0.02 0.07 -0.04 3.23 3.27 2jpmA9 TRP 8 HD1 0.08 0.06 0.09 -0.04 7.22 7.41 2jpmA9 TRP 8 HE1 0.39 -0.06 0.07 -0.04 10.20 10.56 2jpmA9 TRP 8 HE3 0.00 -0.01 -0.00 -0.04 7.59 7.54 2jpmA9 TRP 8 HZ2 0.20 -0.02 -0.01 -0.04 7.44 7.56 2jpmA9 TRP 8 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 2jpmA9 TRP 8 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.18 2jpmA9 VAL 9 H -0.57 0.05 -0.94 -0.55 8.24 6.23 2jpmA9 VAL 9 HA -0.97 0.10 0.61 -0.75 4.13 3.11 2jpmA9 VAL 9 HB -0.72 0.02 0.20 -0.04 2.12 1.58 2jpmA9 VAL 9 HG13 -0.59 -0.02 -0.07 -0.04 0.97 0.25 2jpmA9 VAL 9 HG23 -1.42 -0.02 0.01 -0.04 0.95 -0.52 2jpmA9 ASP 10 H -0.32 0.69 -0.05 -0.55 8.40 8.18 2jpmA9 ASP 10 HA -0.12 0.11 0.59 -0.75 4.63 4.46 2jpmA9 ASP 10 HB2 -0.24 0.08 -0.25 -0.04 2.71 2.26 2jpmA9 ASP 10 HB3 -0.19 -0.08 0.19 -0.04 2.70 2.59 2jpmA9 PRO 11 HA 0.03 0.05 0.50 -0.51 4.44 4.51 2jpmA9 PRO 11 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.23 2jpmA9 PRO 11 HB3 0.04 0.14 0.13 -0.04 2.02 2.28 2jpmA9 PRO 11 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 2jpmA9 PRO 11 HG3 0.02 0.08 0.05 -0.04 2.03 2.13 2jpmA9 PRO 11 HD2 -0.06 0.09 0.02 -0.04 3.68 3.68 2jpmA9 PRO 11 HD3 -0.07 0.27 -0.12 -0.04 3.65 3.70 2jpmA9 ALA 12 H -0.00 0.20 -0.12 -0.55 8.40 7.93 2jpmA9 ALA 12 HA 0.03 0.12 0.39 -0.75 4.34 4.12 2jpmA9 ALA 12 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 2jpmA9 TYR 13 H 0.11 0.12 -0.30 -0.55 8.29 7.67 2jpmA9 TYR 13 HA -0.00 0.09 0.34 -0.75 4.56 4.23 2jpmA9 TYR 13 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 2jpmA9 TYR 13 HB3 -0.08 0.02 0.11 -0.04 2.98 2.99 2jpmA9 TYR 13 HD2 -0.05 -0.01 -0.19 -0.04 7.15 6.85 2jpmA9 TYR 13 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 2jpmA9 GLU 14 H 0.16 0.34 -0.10 -0.55 8.60 8.46 2jpmA9 GLU 14 HA 0.19 -0.03 0.36 -0.75 4.29 4.05 2jpmA9 GLU 14 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 2jpmA9 GLU 14 HB3 0.11 0.14 0.07 -0.04 1.99 2.28 2jpmA9 GLU 14 HG2 0.17 0.11 -0.18 -0.04 2.34 2.39 2jpmA9 GLU 14 HG3 0.17 -0.14 0.02 -0.04 2.34 2.35 2jpmA9 PHE 15 H 0.25 0.32 -0.52 -0.55 8.34 7.83 2jpmA9 PHE 15 HA 0.06 -0.01 0.38 -0.75 4.62 4.30 2jpmA9 PHE 15 HB2 0.04 0.11 0.11 -0.04 3.15 3.36 2jpmA9 PHE 15 HB3 0.02 0.08 0.15 -0.04 3.06 3.27 2jpmA9 PHE 15 HD2 0.03 0.01 -0.14 -0.04 7.28 7.14 2jpmA9 PHE 15 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.32 2jpmA9 PHE 15 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.27 2jpmA9 ILE 16 H 0.17 0.49 -0.23 -0.55 8.25 8.13 2jpmA9 ILE 16 HA 0.07 0.04 0.47 -0.75 4.18 4.00 2jpmA9 ILE 16 HB -0.05 0.09 0.15 -0.04 1.89 2.04 2jpmA9 ILE 16 HG12 0.04 -0.07 0.01 -0.04 1.49 1.43 2jpmA9 ILE 16 HG13 0.15 0.07 0.05 -0.04 1.21 1.44 2jpmA9 ILE 16 HG23 -0.04 -0.03 -0.04 -0.04 0.93 0.78 2jpmA9 ILE 16 HD13 -0.10 -0.07 -0.13 -0.04 0.88 0.54 2jpmA9 LYS 17 H 0.06 0.27 -0.16 -0.55 8.42 8.04 2jpmA9 LYS 17 HA -0.04 0.10 0.56 -0.75 4.32 4.19 2jpmA9 LYS 17 HB2 0.07 -0.17 0.12 -0.04 1.87 1.85 2jpmA9 LYS 17 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 2jpmA9 LYS 17 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 2jpmA9 LYS 17 HG3 0.21 0.16 0.00 -0.04 1.46 1.78 2jpmA9 LYS 17 HD2 0.38 -0.05 -0.10 -0.04 1.69 1.87 2jpmA9 LYS 17 HD3 0.11 -0.06 -0.10 -0.04 1.68 1.59 2jpmA9 LYS 17 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2jpmA9 LYS 17 HE3 0.17 -0.01 -0.03 -0.04 2.99 3.08 2jpmA9 GLY 18 H 0.07 0.41 0.09 -0.55 8.43 8.45 2jpmA9 GLY 18 HA2 0.06 0.04 0.37 -0.51 4.01 3.96 2jpmA9 GLY 18 HA3 0.13 0.23 0.71 -0.51 4.01 4.58 2jpmA9 PHE 19 H -0.03 0.40 -0.52 -0.55 8.34 7.64 2jpmA9 PHE 19 HA 0.04 -0.27 0.46 -0.75 4.62 4.10 2jpmA9 PHE 19 HB2 0.01 -0.19 0.14 -0.04 3.15 3.06 2jpmA9 PHE 19 HB3 0.00 0.29 -0.16 -0.04 3.06 3.15 2jpmA9 PHE 19 HD2 -0.00 -0.06 -0.19 -0.04 7.28 6.99 2jpmA9 PHE 19 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 2jpmA9 PHE 19 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 2jpmA9 GLY 20 H 0.13 -0.20 0.18 -0.55 8.43 7.99 2jpmA9 GLY 20 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2jpmA9 GLY 20 HA3 -0.20 0.34 0.86 -0.51 4.01 4.49 2jpmA9 LYS 21 H 0.05 -0.29 0.16 -0.55 8.42 7.78 2jpmA9 LYS 21 HA 0.05 0.19 0.42 -0.75 4.32 4.22 2jpmA9 LYS 21 HB2 0.10 0.05 0.02 -0.04 1.87 2.00 2jpmA9 LYS 21 HB3 0.05 0.34 0.02 -0.04 1.79 2.17 2jpmA9 LYS 21 HG2 0.11 0.15 -0.23 -0.04 1.46 1.45 2jpmA9 LYS 21 HG3 0.11 -0.38 -0.24 -0.04 1.46 0.90 2jpmA9 LYS 21 HD2 0.35 -0.35 -0.06 -0.04 1.69 1.59 2jpmA9 LYS 21 HD3 0.30 0.12 -0.35 -0.04 1.68 1.72 2jpmA9 LYS 21 HE2 0.07 0.10 -0.11 -0.04 2.99 3.01 2jpmA9 LYS 21 HE3 0.19 -0.02 -0.07 -0.04 2.99 3.05 2jpmA9 GLY 22 H 0.10 -0.22 0.20 -0.55 8.43 7.96 2jpmA9 GLY 22 HA2 -0.12 0.14 0.45 -0.51 4.01 3.97 2jpmA9 GLY 22 HA3 0.05 0.23 0.33 -0.51 4.01 4.11 2jpmA9 ALA 23 H 0.15 0.06 0.14 -0.55 8.40 8.21 2jpmA9 ALA 23 HA -0.06 0.18 0.40 -0.75 4.34 4.11 2jpmA9 ALA 23 HB3 0.15 0.06 0.10 -0.04 1.41 1.68 2jpmA9 ILE 24 H 0.10 -0.09 0.11 -0.55 8.25 7.83 2jpmA9 ILE 24 HA 0.01 0.24 0.55 -0.75 4.18 4.23 2jpmA9 ILE 24 HB 0.14 0.12 0.16 -0.04 1.89 2.27 2jpmA9 ILE 24 HG12 0.02 0.08 0.00 -0.04 1.49 1.55 2jpmA9 ILE 24 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 2jpmA9 ILE 24 HG23 0.17 -0.07 0.00 -0.04 0.93 1.00 2jpmA9 ILE 24 HD13 -0.03 0.03 0.04 -0.04 0.88 0.88 2jpmA9 LYS 25 H -0.01 -0.18 -0.34 -0.55 8.42 7.34 2jpmA9 LYS 25 HA -0.02 0.13 0.40 -0.75 4.32 4.07 2jpmA9 LYS 25 HB2 -0.10 0.04 0.01 -0.04 1.87 1.78 2jpmA9 LYS 25 HB3 -0.06 0.14 -0.03 -0.04 1.79 1.80 2jpmA9 LYS 25 HG2 0.01 -0.45 -0.05 -0.04 1.46 0.93 2jpmA9 LYS 25 HG3 -0.00 0.21 -0.22 -0.04 1.46 1.40 2jpmA9 LYS 25 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 2jpmA9 LYS 25 HD3 0.03 0.03 -0.06 -0.04 1.68 1.63 2jpmA9 LYS 25 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 2jpmA9 LYS 25 HE3 0.00 0.05 -0.04 -0.04 2.99 2.97 2jpmA9 GLU 26 H -0.19 0.64 -0.11 -0.55 8.60 8.39 2jpmA9 GLU 26 HA -0.14 0.08 0.47 -0.75 4.29 3.95 2jpmA9 GLU 26 HB2 -0.26 -0.01 0.12 -0.04 2.09 1.91 2jpmA9 GLU 26 HB3 -0.47 -0.03 0.13 -0.04 1.99 1.57 2jpmA9 GLU 26 HG2 -0.28 0.23 0.07 -0.04 2.34 2.32 2jpmA9 GLU 26 HG3 -0.22 -0.04 -0.15 -0.04 2.34 1.89 2jpmA9 GLY 27 H -0.07 0.01 -0.94 -0.55 8.43 6.89 2jpmA9 GLY 27 HA2 -0.02 0.18 0.75 -0.51 4.01 4.42 2jpmA9 GLY 27 HA3 -0.02 0.07 0.31 -0.51 4.01 3.86 2jpmA9 ASN 28 H -0.02 0.67 0.17 -0.55 8.53 8.81 2jpmA9 ASN 28 HA 0.01 0.12 0.54 -0.75 4.76 4.67 2jpmA9 ASN 28 HB2 0.00 0.00 0.10 -0.04 2.88 2.94 2jpmA9 ASN 28 HB3 -0.00 0.03 0.16 -0.04 2.79 2.94 2jpmA9 ASN 28 HD21 -0.02 0.32 0.43 -0.04 7.03 7.71 2jpmA9 ASN 28 HD22 -0.02 -0.05 0.14 -0.04 7.74 7.76 2jpmA9 LYS 29 H -0.02 0.37 -0.09 -0.55 8.42 8.12 2jpmA9 LYS 29 HA -0.04 0.10 0.54 -0.75 4.32 4.17 2jpmA9 LYS 29 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.77 2jpmA9 LYS 29 HB3 -0.07 0.04 0.15 -0.04 1.79 1.87 2jpmA9 LYS 29 HG2 -0.06 -0.06 0.07 -0.04 1.46 1.36 2jpmA9 LYS 29 HG3 -0.08 -0.01 -0.28 -0.04 1.46 1.06 2jpmA9 LYS 29 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.46 2jpmA9 LYS 29 HD3 -0.11 -0.06 -0.36 -0.04 1.68 1.11 2jpmA9 LYS 29 HE2 -0.12 -0.04 -0.06 -0.04 2.99 2.73 2jpmA9 LYS 29 HE3 -0.09 0.03 -0.04 -0.04 2.99 2.85 2jpmA9 ASP 30 H 0.05 0.13 -0.70 -0.55 8.40 7.33 2jpmA9 ASP 30 HA 0.42 0.10 0.58 -0.75 4.63 4.98 2jpmA9 ASP 30 HB2 0.06 0.19 0.14 -0.04 2.71 3.06 2jpmA9 ASP 30 HB3 0.12 -0.06 0.17 -0.04 2.70 2.89 2jpmA9 LYS 31 H 0.15 0.22 -0.80 -0.55 8.42 7.45 2jpmA9 LYS 31 HA 0.07 0.11 0.48 -0.75 4.32 4.23 2jpmA9 LYS 31 HB2 0.09 0.10 0.07 -0.04 1.87 2.09 2jpmA9 LYS 31 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 2jpmA9 LYS 31 HG2 0.05 0.05 0.20 -0.04 1.46 1.71 2jpmA9 LYS 31 HG3 0.03 -0.07 0.14 -0.04 1.46 1.52 2jpmA9 LYS 31 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 2jpmA9 LYS 31 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2jpmA9 LYS 31 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2jpmA9 LYS 31 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2jpmA9 TRP 32 H 0.50 0.24 -0.29 -0.55 7.97 7.87 2jpmA9 TRP 32 HA -0.01 0.06 0.32 -0.75 4.62 4.23 2jpmA9 TRP 32 HB2 -0.01 -0.01 0.05 -0.04 3.23 3.23 2jpmA9 TRP 32 HB3 -0.01 0.04 0.11 -0.04 3.23 3.32 2jpmA9 TRP 32 HD1 -0.02 -0.18 -0.10 -0.04 7.22 6.88 2jpmA9 TRP 32 HE1 -0.02 -0.02 0.02 -0.04 10.20 10.14 2jpmA9 TRP 32 HE3 -0.01 -0.01 -0.05 -0.04 7.59 7.48 2jpmA9 TRP 32 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 2jpmA9 TRP 32 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 2jpmA9 TRP 32 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 2jpmA9 LYS 33 H -0.21 0.21 -0.67 -0.55 8.42 7.19 2jpmA9 LYS 33 HA -0.81 0.03 0.32 -0.75 4.32 3.10 2jpmA9 LYS 33 HB2 -0.29 0.12 0.10 -0.04 1.87 1.77 2jpmA9 LYS 33 HB3 -0.17 -0.07 -0.02 -0.04 1.79 1.49 2jpmA9 LYS 33 HG2 -0.26 -0.03 0.05 -0.04 1.46 1.17 2jpmA9 LYS 33 HG3 -0.50 -0.01 0.05 -0.04 1.46 0.96 2jpmA9 LYS 33 HD2 -0.09 0.04 0.03 -0.04 1.69 1.63 2jpmA9 LYS 33 HD3 -0.11 -0.04 0.02 -0.04 1.68 1.51 2jpmA9 LYS 33 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.90 2jpmA9 LYS 33 HE3 -0.03 0.03 0.05 -0.04 2.99 3.00 2jpmA9 ASN 34 H -0.08 0.59 -0.44 -0.55 8.53 8.06 2jpmA9 ASN 34 HA -0.03 0.02 0.29 -0.75 4.76 4.28 2jpmA9 ASN 34 HB2 -0.05 0.06 -0.10 -0.04 2.88 2.74 2jpmA9 ASN 34 HB3 -0.09 0.13 0.01 -0.04 2.79 2.79 2jpmA9 ASN 34 HD21 -0.01 0.05 0.07 -0.04 7.03 7.09 2jpmA9 ASN 34 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.67 2jpmA9 ILE 35 H -0.08 0.08 -0.56 -0.55 8.25 7.13 2jpmA9 ILE 35 HA -0.04 0.11 0.29 -0.75 4.18 3.79 2jpmA9 ILE 35 HB -0.07 0.18 -0.17 -0.04 1.89 1.79 2jpmA9 ILE 35 HG12 -0.05 -0.04 0.02 -0.04 1.49 1.38 2jpmA9 ILE 35 HG13 -0.04 -0.03 0.06 -0.04 1.21 1.17 2jpmA9 ILE 35 HG23 -0.11 0.03 -0.08 -0.04 0.93 0.73 2jpmA9 ILE 35 HD13 -0.04 -0.00 0.02 -0.04 0.88 0.81