============================================================================= 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 -2.997 -2.877 -2.180 -99.200 -91.000 TRP6 3 1.020 -3.818 -1.846 -0.224 -99.200 -91.000 TRP 5 1.040 -1.533 -6.883 -7.780 -99.200 -91.000 TRP6 5 1.020 -2.573 -4.775 -7.984 -99.200 -91.000 TRP 8 1.040 3.149 -13.372 -6.373 -99.200 -91.000 TRP6 8 1.020 2.758 -15.002 -8.034 -99.200 -91.000 TYR 13 0.840 12.911 -5.505 -9.607 -99.200 -91.000 PHE 15 1.000 13.310 -17.104 -9.040 -99.200 -91.000 PHE 19 1.000 15.968 -17.116 -15.531 -99.200 -91.000 TRP 32 1.040 41.221 -8.077 -17.452 -99.200 -91.000 TRP6 32 1.020 42.863 -8.507 -15.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA9 LYS 1 HA -0.66 -0.10 0.21 -0.75 4.32 3.02 2jpkA9 LYS 1 HB2 -1.98 0.05 0.13 -0.04 1.87 0.03 2jpkA9 LYS 1 HB3 -1.99 -0.06 0.07 -0.04 1.79 -0.23 2jpkA9 LYS 1 HG2 -0.40 -0.01 0.06 -0.04 1.46 1.07 2jpkA9 LYS 1 HG3 -0.47 0.03 0.04 -0.04 1.46 1.02 2jpkA9 LYS 1 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2jpkA9 LYS 1 HD3 -0.21 -0.04 0.03 -0.04 1.68 1.42 2jpkA9 LYS 1 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2jpkA9 LYS 1 HE3 -0.10 0.01 0.02 -0.04 2.99 2.89 2jpkA9 LYS 2 H -0.38 0.15 0.09 -0.55 8.42 7.72 2jpkA9 LYS 2 HA -0.21 0.12 0.34 -0.75 4.32 3.82 2jpkA9 LYS 2 HB2 -0.10 0.03 -0.01 -0.04 1.87 1.75 2jpkA9 LYS 2 HB3 -0.14 0.05 0.10 -0.04 1.79 1.76 2jpkA9 LYS 2 HG2 -0.12 0.07 0.02 -0.04 1.46 1.39 2jpkA9 LYS 2 HG3 -0.28 -0.13 0.10 -0.04 1.46 1.11 2jpkA9 LYS 2 HD2 -0.28 -0.23 -0.05 -0.04 1.69 1.09 2jpkA9 LYS 2 HD3 -0.15 0.10 -0.50 -0.04 1.68 1.09 2jpkA9 LYS 2 HE2 -0.04 0.04 -0.06 -0.04 2.99 2.89 2jpkA9 LYS 2 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 2jpkA9 TRP 3 H -0.64 -0.02 -0.47 -0.55 7.97 6.29 2jpkA9 TRP 3 HA -0.88 -0.09 0.31 -0.75 4.62 3.20 2jpkA9 TRP 3 HB2 -0.21 0.26 -0.16 -0.04 3.23 3.09 2jpkA9 TRP 3 HB3 -0.25 -0.11 0.18 -0.04 3.23 3.01 2jpkA9 TRP 3 HD1 -0.75 -0.11 0.04 -0.04 7.22 6.35 2jpkA9 TRP 3 HE1 -0.18 -0.01 0.01 -0.04 10.20 9.99 2jpkA9 TRP 3 HE3 -0.11 0.00 -0.02 -0.04 7.59 7.42 2jpkA9 TRP 3 HZ2 -0.06 -0.03 0.02 -0.04 7.44 7.33 2jpkA9 TRP 3 HZ3 -0.06 -0.03 0.01 -0.04 7.13 7.01 2jpkA9 TRP 3 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.09 2jpkA9 GLY 4 H -0.53 0.10 -0.03 -0.55 8.43 7.42 2jpkA9 GLY 4 HA2 0.04 0.28 0.85 -0.51 4.01 4.68 2jpkA9 GLY 4 HA3 -0.03 0.09 0.25 -0.51 4.01 3.82 2jpkA9 TRP 5 H -0.26 0.08 -0.11 -0.55 7.97 7.13 2jpkA9 TRP 5 HA -0.09 0.21 0.61 -0.75 4.62 4.60 2jpkA9 TRP 5 HB2 0.06 -0.01 0.09 -0.04 3.23 3.33 2jpkA9 TRP 5 HB3 0.01 0.09 0.04 -0.04 3.23 3.33 2jpkA9 TRP 5 HD1 -0.16 0.07 -0.18 -0.04 7.22 6.90 2jpkA9 TRP 5 HE1 -0.08 0.06 -0.02 -0.04 10.20 10.12 2jpkA9 TRP 5 HE3 0.09 0.01 0.01 -0.04 7.59 7.67 2jpkA9 TRP 5 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.43 2jpkA9 TRP 5 HZ3 0.13 0.05 0.01 -0.04 7.13 7.27 2jpkA9 TRP 5 HH2 0.06 0.05 0.01 -0.04 7.19 7.27 2jpkA9 LEU 6 H 0.20 0.14 -0.02 -0.55 8.37 8.14 2jpkA9 LEU 6 HA 0.17 0.10 0.43 -0.75 4.35 4.29 2jpkA9 LEU 6 HB2 0.05 0.06 0.07 -0.04 1.64 1.77 2jpkA9 LEU 6 HB3 0.07 0.02 0.10 -0.04 1.64 1.79 2jpkA9 LEU 6 HG 0.06 -0.11 -0.03 -0.04 1.64 1.52 2jpkA9 LEU 6 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 2jpkA9 LEU 6 HD23 -0.09 0.02 0.02 -0.04 0.89 0.79 2jpkA9 ALA 7 H 0.19 0.04 -0.59 -0.55 8.40 7.49 2jpkA9 ALA 7 HA 0.13 0.09 0.39 -0.75 4.34 4.21 2jpkA9 ALA 7 HB3 0.23 0.03 0.01 -0.04 1.41 1.64 2jpkA9 TRP 8 H 0.46 0.25 -0.48 -0.55 7.97 7.66 2jpkA9 TRP 8 HA 0.04 0.15 0.66 -0.75 4.62 4.71 2jpkA9 TRP 8 HB2 0.11 0.11 0.16 -0.04 3.23 3.57 2jpkA9 TRP 8 HB3 0.05 -0.03 0.02 -0.04 3.23 3.23 2jpkA9 TRP 8 HD1 0.07 -0.11 -0.19 -0.04 7.22 6.94 2jpkA9 TRP 8 HE1 0.04 -0.02 -0.02 -0.04 10.20 10.16 2jpkA9 TRP 8 HE3 0.01 -0.01 -0.00 -0.04 7.59 7.55 2jpkA9 TRP 8 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 2jpkA9 TRP 8 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.08 2jpkA9 TRP 8 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 2jpkA9 VAL 9 H 0.28 0.21 -0.15 -0.55 8.24 8.03 2jpkA9 VAL 9 HA 0.24 0.06 0.48 -0.75 4.13 4.16 2jpkA9 VAL 9 HB 0.13 0.07 0.15 -0.04 2.12 2.43 2jpkA9 VAL 9 HG13 0.21 -0.01 -0.01 -0.04 0.97 1.12 2jpkA9 VAL 9 HG23 0.20 -0.01 -0.04 -0.04 0.95 1.07 2jpkA9 ASP 10 H 0.12 0.41 -0.18 -0.55 8.40 8.19 2jpkA9 ASP 10 HA 0.00 0.01 0.38 -0.75 4.63 4.27 2jpkA9 ASP 10 HB2 0.06 0.12 0.14 -0.04 2.71 2.99 2jpkA9 ASP 10 HB3 0.04 0.03 -0.00 -0.04 2.70 2.72 2jpkA9 PRO 11 HA 0.09 0.03 0.37 -0.51 4.44 4.43 2jpkA9 PRO 11 HB2 -0.11 0.02 0.01 -0.04 2.28 2.16 2jpkA9 PRO 11 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2jpkA9 PRO 11 HG2 -0.10 0.19 0.01 -0.04 2.03 2.09 2jpkA9 PRO 11 HG3 -0.12 0.07 0.11 -0.04 2.03 2.05 2jpkA9 PRO 11 HD2 0.09 -0.14 -0.63 -0.04 3.68 2.96 2jpkA9 PRO 11 HD3 0.03 0.14 0.09 -0.04 3.65 3.87 2jpkA9 ALA 12 H 0.14 0.21 -0.94 -0.55 8.40 7.25 2jpkA9 ALA 12 HA 0.03 0.06 0.50 -0.75 4.34 4.18 2jpkA9 ALA 12 HB3 0.18 0.09 0.15 -0.04 1.41 1.79 2jpkA9 TYR 13 H 0.46 0.53 0.05 -0.55 8.29 8.79 2jpkA9 TYR 13 HA 0.08 0.04 0.44 -0.75 4.56 4.38 2jpkA9 TYR 13 HB2 0.06 0.13 0.20 -0.04 3.06 3.41 2jpkA9 TYR 13 HB3 0.05 -0.01 -0.00 -0.04 2.98 2.98 2jpkA9 TYR 13 HD2 0.05 0.09 0.08 -0.04 7.15 7.33 2jpkA9 TYR 13 HE2 0.04 -0.02 0.00 -0.04 6.85 6.83 2jpkA9 GLU 14 H 0.22 0.35 -0.11 -0.55 8.60 8.52 2jpkA9 GLU 14 HA 0.12 0.04 0.34 -0.75 4.29 4.04 2jpkA9 GLU 14 HB2 0.16 0.07 0.02 -0.04 2.09 2.31 2jpkA9 GLU 14 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 2jpkA9 GLU 14 HG2 0.11 0.04 0.09 -0.04 2.34 2.54 2jpkA9 GLU 14 HG3 0.07 -0.00 -0.00 -0.04 2.34 2.37 2jpkA9 PHE 15 H 0.32 0.24 -0.78 -0.55 8.34 7.57 2jpkA9 PHE 15 HA 0.02 0.03 0.48 -0.75 4.62 4.39 2jpkA9 PHE 15 HB2 0.07 0.25 0.26 -0.04 3.15 3.69 2jpkA9 PHE 15 HB3 0.13 -0.04 0.01 -0.04 3.06 3.12 2jpkA9 PHE 15 HD2 0.05 0.03 0.01 -0.04 7.28 7.33 2jpkA9 PHE 15 HE2 -0.05 -0.02 0.00 -0.04 7.38 7.27 2jpkA9 PHE 15 HZ -0.06 -0.02 0.00 -0.04 7.32 7.19 2jpkA9 ILE 16 H 0.21 0.47 -0.05 -0.55 8.25 8.33 2jpkA9 ILE 16 HA 0.25 -0.02 0.39 -0.75 4.18 4.06 2jpkA9 ILE 16 HB 0.04 0.15 0.10 -0.04 1.89 2.14 2jpkA9 ILE 16 HG12 0.07 0.27 0.17 -0.04 1.49 1.96 2jpkA9 ILE 16 HG13 -0.09 -0.05 0.04 -0.04 1.21 1.06 2jpkA9 ILE 16 HG23 0.01 -0.01 -0.02 -0.04 0.93 0.86 2jpkA9 ILE 16 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 2jpkA9 LYS 17 H 0.09 0.29 -0.64 -0.55 8.42 7.60 2jpkA9 LYS 17 HA 0.04 0.07 0.31 -0.75 4.32 3.99 2jpkA9 LYS 17 HB2 0.02 0.28 0.09 -0.04 1.87 2.22 2jpkA9 LYS 17 HB3 0.01 -0.04 0.01 -0.04 1.79 1.74 2jpkA9 LYS 17 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.41 2jpkA9 LYS 17 HG3 0.08 0.03 0.01 -0.04 1.46 1.53 2jpkA9 LYS 17 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.64 2jpkA9 LYS 17 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 2jpkA9 LYS 17 HE2 0.06 0.00 -0.04 -0.04 2.99 2.96 2jpkA9 LYS 17 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 2jpkA9 GLY 18 H -0.03 0.40 -0.26 -0.55 8.43 7.99 2jpkA9 GLY 18 HA2 -0.08 0.07 0.61 -0.51 4.01 4.11 2jpkA9 GLY 18 HA3 -0.18 0.04 0.31 -0.51 4.01 3.67 2jpkA9 PHE 19 H 0.08 0.40 -0.07 -0.55 8.34 8.20 2jpkA9 PHE 19 HA -0.03 0.01 0.39 -0.75 4.62 4.23 2jpkA9 PHE 19 HB2 0.01 0.05 0.14 -0.04 3.15 3.30 2jpkA9 PHE 19 HB3 0.00 0.00 -0.05 -0.04 3.06 2.97 2jpkA9 PHE 19 HD2 0.06 0.01 -0.00 -0.04 7.28 7.30 2jpkA9 PHE 19 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.42 2jpkA9 PHE 19 HZ 0.06 -0.02 -0.00 -0.04 7.32 7.32 2jpkA9 GLY 20 H 0.10 0.33 -0.61 -0.55 8.43 7.71 2jpkA9 GLY 20 HA2 0.05 0.05 0.66 -0.51 4.01 4.27 2jpkA9 GLY 20 HA3 0.06 0.01 0.26 -0.51 4.01 3.83 2jpkA9 LYS 21 H 0.01 0.28 -0.11 -0.55 8.42 8.04 2jpkA9 LYS 21 HA 0.00 0.16 0.47 -0.75 4.32 4.19 2jpkA9 LYS 21 HB2 -0.02 -0.05 0.14 -0.04 1.87 1.90 2jpkA9 LYS 21 HB3 -0.02 0.13 0.24 -0.04 1.79 2.10 2jpkA9 LYS 21 HG2 -0.01 -0.12 -0.09 -0.04 1.46 1.20 2jpkA9 LYS 21 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.32 2jpkA9 LYS 21 HD2 -0.04 0.23 0.15 -0.04 1.69 1.99 2jpkA9 LYS 21 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 2jpkA9 LYS 21 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 2jpkA9 LYS 21 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 2jpkA9 GLY 22 H 0.00 -0.06 -0.56 -0.55 8.43 7.27 2jpkA9 GLY 22 HA2 -0.01 0.24 0.84 -0.51 4.01 4.57 2jpkA9 GLY 22 HA3 -0.01 -0.09 0.31 -0.51 4.01 3.72 2jpkA9 ALA 23 H 0.01 0.10 0.10 -0.55 8.40 8.06 2jpkA9 ALA 23 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 2jpkA9 ALA 23 HB3 0.01 0.08 0.02 -0.04 1.41 1.48 2jpkA9 ILE 24 H -0.00 0.04 -0.28 -0.55 8.25 7.45 2jpkA9 ILE 24 HA -0.00 0.27 0.50 -0.75 4.18 4.19 2jpkA9 ILE 24 HB -0.01 -0.00 -0.02 -0.04 1.89 1.82 2jpkA9 ILE 24 HG12 -0.02 -0.09 -0.16 -0.04 1.49 1.19 2jpkA9 ILE 24 HG13 -0.03 0.03 -0.03 -0.04 1.21 1.14 2jpkA9 ILE 24 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 2jpkA9 ILE 24 HD13 -0.02 0.03 -0.09 -0.04 0.88 0.77 2jpkA9 LYS 25 H 0.01 0.03 -0.11 -0.55 8.42 7.79 2jpkA9 LYS 25 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2jpkA9 LYS 25 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 2jpkA9 LYS 25 HB3 0.01 -0.00 0.07 -0.04 1.79 1.83 2jpkA9 LYS 25 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 2jpkA9 LYS 25 HG3 0.01 -0.17 -0.06 -0.04 1.46 1.19 2jpkA9 LYS 25 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2jpkA9 LYS 25 HD3 0.01 0.07 -0.45 -0.04 1.68 1.27 2jpkA9 LYS 25 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2jpkA9 LYS 25 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2jpkA9 GLU 26 H 0.01 0.08 -0.68 -0.55 8.60 7.46 2jpkA9 GLU 26 HA 0.01 0.04 0.39 -0.75 4.29 3.97 2jpkA9 GLU 26 HB2 0.01 0.21 0.03 -0.04 2.09 2.30 2jpkA9 GLU 26 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 2jpkA9 GLU 26 HG2 0.01 -0.09 -0.04 -0.04 2.34 2.17 2jpkA9 GLU 26 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 2jpkA9 GLY 27 H 0.01 0.31 -0.44 -0.55 8.43 7.77 2jpkA9 GLY 27 HA2 0.03 -0.05 0.32 -0.51 4.01 3.79 2jpkA9 GLY 27 HA3 0.02 0.17 0.78 -0.51 4.01 4.47 2jpkA9 ASN 28 H 0.04 0.24 0.22 -0.55 8.53 8.49 2jpkA9 ASN 28 HA 0.02 0.20 0.60 -0.75 4.76 4.82 2jpkA9 ASN 28 HB2 0.00 0.07 -0.12 -0.04 2.88 2.78 2jpkA9 ASN 28 HB3 -0.02 -0.34 -0.01 -0.04 2.79 2.38 2jpkA9 ASN 28 HD21 -0.02 0.12 0.05 -0.04 7.03 7.14 2jpkA9 ASN 28 HD22 -0.02 -0.19 0.08 -0.04 7.74 7.56 2jpkA9 LYS 29 H 0.02 0.26 0.16 -0.55 8.42 8.30 2jpkA9 LYS 29 HA 0.08 0.16 0.56 -0.75 4.32 4.37 2jpkA9 LYS 29 HB2 0.02 0.01 0.12 -0.04 1.87 1.99 2jpkA9 LYS 29 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 2jpkA9 LYS 29 HG2 0.04 0.03 0.05 -0.04 1.46 1.54 2jpkA9 LYS 29 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 2jpkA9 LYS 29 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 2jpkA9 LYS 29 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2jpkA9 LYS 29 HE2 0.03 -0.07 -0.18 -0.04 2.99 2.73 2jpkA9 LYS 29 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 2jpkA9 ASP 30 H -0.02 -0.01 -0.43 -0.55 8.40 7.39 2jpkA9 ASP 30 HA -0.20 0.19 0.60 -0.75 4.63 4.47 2jpkA9 ASP 30 HB2 -0.47 -0.02 0.17 -0.04 2.71 2.35 2jpkA9 ASP 30 HB3 -0.17 0.15 -0.00 -0.04 2.70 2.63 2jpkA9 LYS 31 H 0.03 0.29 -0.14 -0.55 8.42 8.04 2jpkA9 LYS 31 HA -0.07 0.10 0.32 -0.75 4.32 3.92 2jpkA9 LYS 31 HB2 0.03 0.07 -0.03 -0.04 1.87 1.90 2jpkA9 LYS 31 HB3 0.03 -0.02 0.10 -0.04 1.79 1.86 2jpkA9 LYS 31 HG2 0.20 -0.20 -0.00 -0.04 1.46 1.41 2jpkA9 LYS 31 HG3 0.11 0.05 -0.17 -0.04 1.46 1.41 2jpkA9 LYS 31 HD2 0.06 0.07 0.04 -0.04 1.69 1.82 2jpkA9 LYS 31 HD3 0.08 0.04 0.21 -0.04 1.68 1.97 2jpkA9 LYS 31 HE2 0.16 -0.01 0.03 -0.04 2.99 3.13 2jpkA9 LYS 31 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 2jpkA9 TRP 32 H 0.16 0.07 -0.44 -0.55 7.97 7.22 2jpkA9 TRP 32 HA 0.00 0.11 0.37 -0.75 4.62 4.35 2jpkA9 TRP 32 HB2 0.00 0.05 0.01 -0.04 3.23 3.24 2jpkA9 TRP 32 HB3 0.00 0.01 0.03 -0.04 3.23 3.23 2jpkA9 TRP 32 HD1 0.00 -0.03 -0.08 -0.04 7.22 7.08 2jpkA9 TRP 32 HE1 0.00 0.15 0.07 -0.04 10.20 10.38 2jpkA9 TRP 32 HE3 0.00 0.00 -0.27 -0.04 7.59 7.28 2jpkA9 TRP 32 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 2jpkA9 TRP 32 HZ3 0.00 0.02 -0.05 -0.04 7.13 7.06 2jpkA9 TRP 32 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2jpkA9 LYS 33 H -1.09 0.27 -0.33 -0.55 8.42 6.71 2jpkA9 LYS 33 HA -0.54 0.08 0.45 -0.75 4.32 3.55 2jpkA9 LYS 33 HB2 -0.60 0.12 0.07 -0.04 1.87 1.42 2jpkA9 LYS 33 HB3 -0.56 -0.00 0.08 -0.04 1.79 1.27 2jpkA9 LYS 33 HG2 -3.65 -0.04 0.00 -0.04 1.46 -2.27 2jpkA9 LYS 33 HG3 -1.73 -0.07 0.13 -0.04 1.46 -0.26 2jpkA9 LYS 33 HD2 -0.54 0.02 0.03 -0.04 1.69 1.15 2jpkA9 LYS 33 HD3 -0.56 -0.01 0.03 -0.04 1.68 1.10 2jpkA9 LYS 33 HE2 -0.25 -0.02 0.02 -0.04 2.99 2.70 2jpkA9 LYS 33 HE3 -0.40 0.04 0.02 -0.04 2.99 2.61 2jpkA9 ASN 34 H -0.22 0.20 -0.47 -0.55 8.53 7.50 2jpkA9 ASN 34 HA -0.10 0.13 0.56 -0.75 4.76 4.60 2jpkA9 ASN 34 HB2 -0.10 -0.01 0.07 -0.04 2.88 2.80 2jpkA9 ASN 34 HB3 -0.05 -0.05 0.07 -0.04 2.79 2.72 2jpkA9 ASN 34 HD21 -0.16 -0.03 -0.16 -0.04 7.03 6.64 2jpkA9 ASN 34 HD22 -0.10 -0.00 -0.06 -0.04 7.74 7.55 2jpkA9 ILE 35 H -0.03 0.20 -0.82 -0.55 8.25 7.04 2jpkA9 ILE 35 HA 0.01 0.13 0.50 -0.75 4.18 4.06 2jpkA9 ILE 35 HB 0.09 0.13 0.10 -0.04 1.89 2.18 2jpkA9 ILE 35 HG12 0.07 0.05 0.11 -0.04 1.49 1.68 2jpkA9 ILE 35 HG13 0.11 -0.09 0.00 -0.04 1.21 1.19 2jpkA9 ILE 35 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 2jpkA9 ILE 35 HD13 0.03 0.01 -0.15 -0.04 0.88 0.74