============================================================================= 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 -1.226 -4.644 0.025 -99.200 -91.000 TRP6 3 1.020 -1.913 -5.288 2.188 -99.200 -91.000 TRP 5 1.040 1.346 -3.575 -6.543 -99.200 -91.000 TRP6 5 1.020 1.067 -1.650 -5.207 -99.200 -91.000 TRP 8 1.040 2.487 -10.943 -9.900 -99.200 -91.000 TRP6 8 1.020 1.791 -10.491 -12.109 -99.200 -91.000 TYR 13 0.840 17.086 -9.027 -6.691 -99.200 -91.000 PHE 15 1.000 12.494 -16.686 -14.641 -99.200 -91.000 PHE 19 1.000 15.891 -14.276 -19.051 -99.200 -91.000 TRP 32 1.040 40.988 -10.629 -15.870 -99.200 -91.000 TRP6 32 1.020 42.255 -11.984 -17.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA11 LYS 1 HA -0.52 -0.04 0.16 -0.75 4.32 3.17 2jpkA11 LYS 1 HB2 -1.37 0.05 0.02 -0.04 1.87 0.53 2jpkA11 LYS 1 HB3 -1.70 -0.13 -0.08 -0.04 1.79 -0.16 2jpkA11 LYS 1 HG2 -0.39 -0.05 0.09 -0.04 1.46 1.07 2jpkA11 LYS 1 HG3 -0.33 0.06 0.04 -0.04 1.46 1.20 2jpkA11 LYS 1 HD2 -0.09 0.04 0.02 -0.04 1.69 1.62 2jpkA11 LYS 1 HD3 -0.35 -0.12 0.05 -0.04 1.68 1.22 2jpkA11 LYS 1 HE2 0.03 0.00 0.02 -0.04 2.99 3.01 2jpkA11 LYS 1 HE3 -0.08 0.01 0.03 -0.04 2.99 2.90 2jpkA11 LYS 2 H -0.51 0.05 0.09 -0.55 8.42 7.50 2jpkA11 LYS 2 HA -0.26 0.19 0.51 -0.75 4.32 4.01 2jpkA11 LYS 2 HB2 -0.28 -0.15 0.16 -0.04 1.87 1.56 2jpkA11 LYS 2 HB3 -0.17 0.03 0.02 -0.04 1.79 1.63 2jpkA11 LYS 2 HG2 -0.22 -0.02 0.07 -0.04 1.46 1.25 2jpkA11 LYS 2 HG3 -0.14 0.01 0.04 -0.04 1.46 1.34 2jpkA11 LYS 2 HD2 -0.10 0.01 0.01 -0.04 1.69 1.56 2jpkA11 LYS 2 HD3 -0.17 0.07 -0.09 -0.04 1.68 1.45 2jpkA11 LYS 2 HE2 -0.10 0.04 -0.03 -0.04 2.99 2.85 2jpkA11 LYS 2 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.82 2jpkA11 TRP 3 H -0.53 0.04 0.05 -0.55 7.97 6.98 2jpkA11 TRP 3 HA -0.88 -0.04 0.35 -0.75 4.62 3.30 2jpkA11 TRP 3 HB2 -0.20 0.34 -0.16 -0.04 3.23 3.16 2jpkA11 TRP 3 HB3 -0.25 -0.09 0.21 -0.04 3.23 3.06 2jpkA11 TRP 3 HD1 -0.75 -0.08 0.05 -0.04 7.22 6.39 2jpkA11 TRP 3 HE1 -0.21 0.01 -0.01 -0.04 10.20 9.94 2jpkA11 TRP 3 HE3 -0.10 0.02 -0.07 -0.04 7.59 7.40 2jpkA11 TRP 3 HZ2 -0.08 -0.02 -0.01 -0.04 7.44 7.29 2jpkA11 TRP 3 HZ3 -0.06 -0.00 -0.01 -0.04 7.13 7.01 2jpkA11 TRP 3 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.08 2jpkA11 GLY 4 H -0.39 0.10 -0.10 -0.55 8.43 7.49 2jpkA11 GLY 4 HA2 0.00 0.23 0.62 -0.51 4.01 4.35 2jpkA11 GLY 4 HA3 -0.19 0.09 0.27 -0.51 4.01 3.68 2jpkA11 TRP 5 H -0.17 0.06 -0.51 -0.55 7.97 6.80 2jpkA11 TRP 5 HA -0.11 0.20 0.58 -0.75 4.62 4.55 2jpkA11 TRP 5 HB2 0.02 -0.04 0.11 -0.04 3.23 3.27 2jpkA11 TRP 5 HB3 -0.01 0.09 0.02 -0.04 3.23 3.29 2jpkA11 TRP 5 HD1 -0.19 0.05 -0.23 -0.04 7.22 6.81 2jpkA11 TRP 5 HE1 -0.09 0.05 -0.02 -0.04 10.20 10.10 2jpkA11 TRP 5 HE3 0.02 0.02 0.01 -0.04 7.59 7.60 2jpkA11 TRP 5 HZ2 0.01 0.03 0.02 -0.04 7.44 7.45 2jpkA11 TRP 5 HZ3 0.05 0.04 0.01 -0.04 7.13 7.19 2jpkA11 TRP 5 HH2 0.06 0.04 0.01 -0.04 7.19 7.27 2jpkA11 LEU 6 H 0.21 0.17 0.03 -0.55 8.37 8.24 2jpkA11 LEU 6 HA 0.17 0.10 0.44 -0.75 4.35 4.30 2jpkA11 LEU 6 HB2 0.07 0.06 0.04 -0.04 1.64 1.77 2jpkA11 LEU 6 HB3 0.09 0.03 0.10 -0.04 1.64 1.82 2jpkA11 LEU 6 HG 0.07 -0.06 0.09 -0.04 1.64 1.69 2jpkA11 LEU 6 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 2jpkA11 LEU 6 HD23 -0.06 0.01 0.06 -0.04 0.89 0.86 2jpkA11 ALA 7 H 0.17 0.08 -0.44 -0.55 8.40 7.66 2jpkA11 ALA 7 HA 0.15 0.11 0.42 -0.75 4.34 4.26 2jpkA11 ALA 7 HB3 0.23 0.06 0.05 -0.04 1.41 1.71 2jpkA11 TRP 8 H 0.42 0.21 -0.51 -0.55 7.97 7.54 2jpkA11 TRP 8 HA 0.02 0.15 0.68 -0.75 4.62 4.70 2jpkA11 TRP 8 HB2 0.10 0.13 0.18 -0.04 3.23 3.60 2jpkA11 TRP 8 HB3 0.03 -0.04 0.04 -0.04 3.23 3.21 2jpkA11 TRP 8 HD1 0.05 -0.16 -0.30 -0.04 7.22 6.76 2jpkA11 TRP 8 HE1 0.03 -0.02 -0.02 -0.04 10.20 10.15 2jpkA11 TRP 8 HE3 0.01 -0.01 0.01 -0.04 7.59 7.56 2jpkA11 TRP 8 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2jpkA11 TRP 8 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.09 2jpkA11 TRP 8 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2jpkA11 VAL 9 H 0.26 0.27 -0.12 -0.55 8.24 8.10 2jpkA11 VAL 9 HA 0.14 0.07 0.56 -0.75 4.13 4.15 2jpkA11 VAL 9 HB 0.15 0.02 0.11 -0.04 2.12 2.35 2jpkA11 VAL 9 HG13 0.13 -0.02 0.02 -0.04 0.97 1.06 2jpkA11 VAL 9 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.00 2jpkA11 ASP 10 H 0.14 0.37 -0.26 -0.55 8.40 8.10 2jpkA11 ASP 10 HA 0.09 0.01 0.40 -0.75 4.63 4.38 2jpkA11 ASP 10 HB2 0.09 0.14 0.18 -0.04 2.71 3.08 2jpkA11 ASP 10 HB3 0.06 0.00 -0.00 -0.04 2.70 2.72 2jpkA11 PRO 11 HA 0.04 0.06 0.39 -0.51 4.44 4.42 2jpkA11 PRO 11 HB2 -0.13 0.02 -0.03 -0.04 2.28 2.10 2jpkA11 PRO 11 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 2jpkA11 PRO 11 HG2 -0.09 0.16 0.01 -0.04 2.03 2.07 2jpkA11 PRO 11 HG3 -0.08 0.08 0.10 -0.04 2.03 2.09 2jpkA11 PRO 11 HD2 0.09 -0.11 -0.54 -0.04 3.68 3.07 2jpkA11 PRO 11 HD3 0.05 0.17 0.10 -0.04 3.65 3.93 2jpkA11 ALA 12 H 0.05 0.22 -0.67 -0.55 8.40 7.45 2jpkA11 ALA 12 HA -0.05 0.04 0.43 -0.75 4.34 4.01 2jpkA11 ALA 12 HB3 0.03 0.06 0.14 -0.04 1.41 1.59 2jpkA11 TYR 13 H 0.19 0.59 -0.06 -0.55 8.29 8.46 2jpkA11 TYR 13 HA 0.05 0.01 0.40 -0.75 4.56 4.27 2jpkA11 TYR 13 HB2 0.04 0.13 0.18 -0.04 3.06 3.37 2jpkA11 TYR 13 HB3 0.04 0.05 0.05 -0.04 2.98 3.08 2jpkA11 TYR 13 HD2 0.04 -0.00 -0.04 -0.04 7.15 7.10 2jpkA11 TYR 13 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 2jpkA11 GLU 14 H 0.20 0.31 -0.28 -0.55 8.60 8.28 2jpkA11 GLU 14 HA 0.16 0.04 0.39 -0.75 4.29 4.13 2jpkA11 GLU 14 HB2 0.14 0.13 0.07 -0.04 2.09 2.39 2jpkA11 GLU 14 HB3 0.11 -0.03 0.05 -0.04 1.99 2.09 2jpkA11 GLU 14 HG2 0.10 0.09 0.09 -0.04 2.34 2.58 2jpkA11 GLU 14 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 2jpkA11 PHE 15 H 0.25 0.34 -0.50 -0.55 8.34 7.87 2jpkA11 PHE 15 HA 0.01 0.04 0.51 -0.75 4.62 4.43 2jpkA11 PHE 15 HB2 -0.06 0.20 0.24 -0.04 3.15 3.49 2jpkA11 PHE 15 HB3 -0.14 -0.02 0.04 -0.04 3.06 2.90 2jpkA11 PHE 15 HD2 -0.23 0.01 -0.02 -0.04 7.28 7.00 2jpkA11 PHE 15 HE2 -0.12 -0.01 -0.01 -0.04 7.38 7.21 2jpkA11 PHE 15 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 2jpkA11 ILE 16 H 0.12 0.52 -0.05 -0.55 8.25 8.29 2jpkA11 ILE 16 HA 0.09 -0.03 0.37 -0.75 4.18 3.86 2jpkA11 ILE 16 HB -0.04 0.19 0.08 -0.04 1.89 2.08 2jpkA11 ILE 16 HG12 -0.02 0.27 0.10 -0.04 1.49 1.81 2jpkA11 ILE 16 HG13 -0.14 -0.04 0.01 -0.04 1.21 0.99 2jpkA11 ILE 16 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2jpkA11 ILE 16 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.81 2jpkA11 LYS 17 H 0.11 0.29 -0.68 -0.55 8.42 7.58 2jpkA11 LYS 17 HA 0.07 0.05 0.30 -0.75 4.32 4.00 2jpkA11 LYS 17 HB2 0.07 0.22 0.08 -0.04 1.87 2.19 2jpkA11 LYS 17 HB3 0.06 -0.04 0.05 -0.04 1.79 1.81 2jpkA11 LYS 17 HG2 0.18 0.18 0.07 -0.04 1.46 1.86 2jpkA11 LYS 17 HG3 0.12 -0.05 0.06 -0.04 1.46 1.55 2jpkA11 LYS 17 HD2 0.09 -0.00 0.02 -0.04 1.69 1.76 2jpkA11 LYS 17 HD3 0.21 -0.01 -0.04 -0.04 1.68 1.79 2jpkA11 LYS 17 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 2jpkA11 LYS 17 HE3 0.06 -0.00 -0.00 -0.04 2.99 3.00 2jpkA11 GLY 18 H 0.01 0.42 -0.27 -0.55 8.43 8.04 2jpkA11 GLY 18 HA2 -0.01 0.13 0.78 -0.51 4.01 4.40 2jpkA11 GLY 18 HA3 -0.06 0.04 0.30 -0.51 4.01 3.79 2jpkA11 PHE 19 H 0.11 0.50 0.07 -0.55 8.34 8.48 2jpkA11 PHE 19 HA -0.09 0.07 0.47 -0.75 4.62 4.30 2jpkA11 PHE 19 HB2 -0.06 0.10 0.04 -0.04 3.15 3.19 2jpkA11 PHE 19 HB3 -0.02 -0.01 -0.06 -0.04 3.06 2.93 2jpkA11 PHE 19 HD2 -0.13 -0.00 -0.02 -0.04 7.28 7.09 2jpkA11 PHE 19 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 2jpkA11 PHE 19 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2jpkA11 GLY 20 H 0.08 0.43 -0.43 -0.55 8.43 7.96 2jpkA11 GLY 20 HA2 -0.01 0.12 0.67 -0.51 4.01 4.29 2jpkA11 GLY 20 HA3 0.04 -0.03 0.33 -0.51 4.01 3.83 2jpkA11 LYS 21 H -0.01 0.29 -0.21 -0.55 8.42 7.94 2jpkA11 LYS 21 HA 0.02 0.15 0.47 -0.75 4.32 4.21 2jpkA11 LYS 21 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 2jpkA11 LYS 21 HB3 -0.00 0.18 0.25 -0.04 1.79 2.19 2jpkA11 LYS 21 HG2 -0.02 -0.10 -0.12 -0.04 1.46 1.18 2jpkA11 LYS 21 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2jpkA11 LYS 21 HD2 -0.03 0.19 0.10 -0.04 1.69 1.91 2jpkA11 LYS 21 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 2jpkA11 LYS 21 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 2jpkA11 LYS 21 HE3 -0.02 0.01 0.06 -0.04 2.99 3.00 2jpkA11 GLY 22 H -0.01 0.00 -0.58 -0.55 8.43 7.30 2jpkA11 GLY 22 HA2 0.00 0.27 0.82 -0.51 4.01 4.59 2jpkA11 GLY 22 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 2jpkA11 ALA 23 H 0.01 0.46 -0.24 -0.55 8.40 8.08 2jpkA11 ALA 23 HA -0.01 0.06 0.36 -0.75 4.34 4.00 2jpkA11 ALA 23 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2jpkA11 ILE 24 H -0.00 0.15 0.19 -0.55 8.25 8.03 2jpkA11 ILE 24 HA -0.01 0.15 0.61 -0.75 4.18 4.18 2jpkA11 ILE 24 HB -0.01 0.00 0.09 -0.04 1.89 1.93 2jpkA11 ILE 24 HG12 -0.02 0.04 0.03 -0.04 1.49 1.50 2jpkA11 ILE 24 HG13 -0.02 0.06 -0.02 -0.04 1.21 1.18 2jpkA11 ILE 24 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.91 2jpkA11 ILE 24 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 2jpkA11 LYS 25 H 0.00 0.02 -0.01 -0.55 8.42 7.88 2jpkA11 LYS 25 HA 0.01 0.14 0.45 -0.75 4.32 4.16 2jpkA11 LYS 25 HB2 0.01 0.07 -0.00 -0.04 1.87 1.91 2jpkA11 LYS 25 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 2jpkA11 LYS 25 HG2 0.01 -0.18 0.01 -0.04 1.46 1.26 2jpkA11 LYS 25 HG3 0.00 0.08 -0.06 -0.04 1.46 1.45 2jpkA11 LYS 25 HD2 0.00 -0.10 0.09 -0.04 1.69 1.64 2jpkA11 LYS 25 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 2jpkA11 LYS 25 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2jpkA11 LYS 25 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98 2jpkA11 GLU 26 H 0.01 -0.03 -0.42 -0.55 8.60 7.61 2jpkA11 GLU 26 HA 0.03 0.09 0.39 -0.75 4.29 4.04 2jpkA11 GLU 26 HB2 0.02 0.09 -0.12 -0.04 2.09 2.04 2jpkA11 GLU 26 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 2jpkA11 GLU 26 HG2 0.02 -0.12 -0.07 -0.04 2.34 2.12 2jpkA11 GLU 26 HG3 0.02 0.05 -0.02 -0.04 2.34 2.35 2jpkA11 GLY 27 H 0.01 0.01 -0.63 -0.55 8.43 7.28 2jpkA11 GLY 27 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 2jpkA11 GLY 27 HA3 0.03 0.20 0.76 -0.51 4.01 4.48 2jpkA11 ASN 28 H 0.01 0.17 0.13 -0.55 8.53 8.28 2jpkA11 ASN 28 HA -0.01 0.13 0.39 -0.75 4.76 4.52 2jpkA11 ASN 28 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 2jpkA11 ASN 28 HB3 -0.04 -0.21 -0.07 -0.04 2.79 2.43 2jpkA11 ASN 28 HD21 -0.06 -0.12 -0.02 -0.04 7.03 6.79 2jpkA11 ASN 28 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 2jpkA11 LYS 29 H -0.00 0.21 0.21 -0.55 8.42 8.28 2jpkA11 LYS 29 HA 0.07 0.17 0.53 -0.75 4.32 4.34 2jpkA11 LYS 29 HB2 0.02 -0.02 0.13 -0.04 1.87 1.95 2jpkA11 LYS 29 HB3 0.06 -0.01 0.15 -0.04 1.79 1.95 2jpkA11 LYS 29 HG2 0.04 -0.02 0.07 -0.04 1.46 1.51 2jpkA11 LYS 29 HG3 0.04 0.14 0.03 -0.04 1.46 1.62 2jpkA11 LYS 29 HD2 0.02 0.10 0.05 -0.04 1.69 1.82 2jpkA11 LYS 29 HD3 0.01 -0.05 0.08 -0.04 1.68 1.68 2jpkA11 LYS 29 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 2jpkA11 LYS 29 HE3 0.03 -0.02 0.04 -0.04 2.99 2.99 2jpkA11 ASP 30 H -0.06 0.01 -0.53 -0.55 8.40 7.27 2jpkA11 ASP 30 HA -0.33 0.17 0.63 -0.75 4.63 4.35 2jpkA11 ASP 30 HB2 -0.29 0.01 0.10 -0.04 2.71 2.49 2jpkA11 ASP 30 HB3 -0.58 0.01 0.14 -0.04 2.70 2.23 2jpkA11 LYS 31 H -0.04 0.38 -0.11 -0.55 8.42 8.10 2jpkA11 LYS 31 HA -0.13 0.14 0.51 -0.75 4.32 4.08 2jpkA11 LYS 31 HB2 -0.01 0.05 0.08 -0.04 1.87 1.94 2jpkA11 LYS 31 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 2jpkA11 LYS 31 HG2 0.14 -0.14 -0.02 -0.04 1.46 1.40 2jpkA11 LYS 31 HG3 0.07 0.02 -0.15 -0.04 1.46 1.36 2jpkA11 LYS 31 HD2 0.05 -0.01 0.00 -0.04 1.69 1.69 2jpkA11 LYS 31 HD3 0.06 0.23 0.06 -0.04 1.68 1.99 2jpkA11 LYS 31 HE2 0.16 -0.00 -0.01 -0.04 2.99 3.09 2jpkA11 LYS 31 HE3 0.11 -0.03 -0.03 -0.04 2.99 2.99 2jpkA11 TRP 32 H -0.05 0.11 -0.20 -0.55 7.97 7.29 2jpkA11 TRP 32 HA -0.00 0.10 0.36 -0.75 4.62 4.32 2jpkA11 TRP 32 HB2 -0.00 0.05 0.01 -0.04 3.23 3.25 2jpkA11 TRP 32 HB3 0.00 0.03 0.05 -0.04 3.23 3.27 2jpkA11 TRP 32 HD1 0.00 0.00 -0.02 -0.04 7.22 7.16 2jpkA11 TRP 32 HE1 -0.00 0.18 0.09 -0.04 10.20 10.43 2jpkA11 TRP 32 HE3 -0.00 0.01 -0.36 -0.04 7.59 7.20 2jpkA11 TRP 32 HZ2 -0.00 0.03 0.02 -0.04 7.44 7.45 2jpkA11 TRP 32 HZ3 -0.00 0.02 -0.06 -0.04 7.13 7.06 2jpkA11 TRP 32 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 2jpkA11 LYS 33 H -1.00 0.14 -0.59 -0.55 8.42 6.42 2jpkA11 LYS 33 HA -0.28 0.10 0.39 -0.75 4.32 3.77 2jpkA11 LYS 33 HB2 -0.49 0.10 0.00 -0.04 1.87 1.44 2jpkA11 LYS 33 HB3 -0.46 0.00 0.07 -0.04 1.79 1.37 2jpkA11 LYS 33 HG2 -3.18 -0.05 -0.02 -0.04 1.46 -1.83 2jpkA11 LYS 33 HG3 -1.43 0.06 0.06 -0.04 1.46 0.11 2jpkA11 LYS 33 HD2 -0.64 -0.01 0.03 -0.04 1.69 1.03 2jpkA11 LYS 33 HD3 -0.45 0.02 0.03 -0.04 1.68 1.23 2jpkA11 LYS 33 HE2 -0.26 0.01 0.02 -0.04 2.99 2.72 2jpkA11 LYS 33 HE3 -0.50 -0.01 0.01 -0.04 2.99 2.45 2jpkA11 ASN 34 H -0.18 0.26 -0.50 -0.55 8.53 7.57 2jpkA11 ASN 34 HA -0.07 0.14 0.65 -0.75 4.76 4.73 2jpkA11 ASN 34 HB2 -0.10 0.01 0.12 -0.04 2.88 2.87 2jpkA11 ASN 34 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.81 2jpkA11 ASN 34 HD21 -0.14 -0.03 -0.13 -0.04 7.03 6.68 2jpkA11 ASN 34 HD22 -0.08 -0.02 -0.03 -0.04 7.74 7.56 2jpkA11 ILE 35 H 0.02 0.30 -0.72 -0.55 8.25 7.30 2jpkA11 ILE 35 HA 0.03 0.17 0.57 -0.75 4.18 4.19 2jpkA11 ILE 35 HB 0.09 -0.00 0.03 -0.04 1.89 1.97 2jpkA11 ILE 35 HG12 0.02 -0.02 -0.63 -0.04 1.49 0.81 2jpkA11 ILE 35 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.02 2jpkA11 ILE 35 HG23 0.05 -0.01 0.03 -0.04 0.93 0.95 2jpkA11 ILE 35 HD13 0.01 0.01 0.03 -0.04 0.88 0.89