============================================================================= 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 3.640 -0.365 -2.892 -99.200 -91.000 TRP6 3 1.020 3.498 0.283 -0.628 -99.200 -91.000 TRP 5 1.040 4.241 -2.698 -9.411 -99.200 -91.000 TRP6 5 1.020 4.174 -0.360 -9.099 -99.200 -91.000 TRP 8 1.040 4.769 -10.871 -8.716 -99.200 -91.000 TRP6 8 1.020 3.775 -12.072 -10.486 -99.200 -91.000 TYR 13 0.840 18.756 -7.986 -11.207 -99.200 -91.000 PHE 15 1.000 15.080 -18.865 -12.801 -99.200 -91.000 PHE 19 1.000 18.014 -20.594 -16.803 -99.200 -91.000 TRP 32 1.040 31.385 -3.821 -11.728 -99.200 -91.000 TRP6 32 1.020 30.849 -3.132 -9.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA19 LYS 1 HA -0.48 -0.10 0.21 -0.75 4.32 3.20 2jpkA19 LYS 1 HB2 -1.21 0.05 0.13 -0.04 1.87 0.79 2jpkA19 LYS 1 HB3 -1.30 -0.06 0.06 -0.04 1.79 0.46 2jpkA19 LYS 1 HG2 -0.25 -0.02 0.05 -0.04 1.46 1.19 2jpkA19 LYS 1 HG3 -0.31 0.03 0.05 -0.04 1.46 1.18 2jpkA19 LYS 1 HD2 -0.16 -0.01 0.03 -0.04 1.69 1.50 2jpkA19 LYS 1 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2jpkA19 LYS 1 HE2 -0.06 0.02 0.02 -0.04 2.99 2.92 2jpkA19 LYS 1 HE3 -0.25 0.00 0.02 -0.04 2.99 2.73 2jpkA19 LYS 2 H -0.32 0.15 0.10 -0.55 8.42 7.79 2jpkA19 LYS 2 HA -0.22 0.14 0.37 -0.75 4.32 3.85 2jpkA19 LYS 2 HB2 -0.07 0.03 0.02 -0.04 1.87 1.81 2jpkA19 LYS 2 HB3 -0.12 0.07 0.11 -0.04 1.79 1.81 2jpkA19 LYS 2 HG2 -0.24 -0.20 0.10 -0.04 1.46 1.08 2jpkA19 LYS 2 HG3 -0.11 -0.05 -0.05 -0.04 1.46 1.21 2jpkA19 LYS 2 HD2 -0.08 0.06 0.04 -0.04 1.69 1.67 2jpkA19 LYS 2 HD3 -0.11 0.03 0.07 -0.04 1.68 1.62 2jpkA19 LYS 2 HE2 -0.07 -0.07 -0.00 -0.04 2.99 2.80 2jpkA19 LYS 2 HE3 -0.04 0.05 0.01 -0.04 2.99 2.96 2jpkA19 TRP 3 H -0.50 0.01 -0.40 -0.55 7.97 6.53 2jpkA19 TRP 3 HA -0.84 -0.04 0.29 -0.75 4.62 3.27 2jpkA19 TRP 3 HB2 -0.18 0.30 -0.18 -0.04 3.23 3.13 2jpkA19 TRP 3 HB3 -0.21 -0.12 0.25 -0.04 3.23 3.11 2jpkA19 TRP 3 HD1 -0.81 -0.11 0.03 -0.04 7.22 6.29 2jpkA19 TRP 3 HE1 -0.22 -0.01 0.01 -0.04 10.20 9.95 2jpkA19 TRP 3 HE3 -0.09 0.01 -0.02 -0.04 7.59 7.45 2jpkA19 TRP 3 HZ2 -0.07 -0.02 0.01 -0.04 7.44 7.32 2jpkA19 TRP 3 HZ3 -0.05 -0.01 0.00 -0.04 7.13 7.03 2jpkA19 TRP 3 HH2 -0.05 -0.01 0.01 -0.04 7.19 7.10 2jpkA19 GLY 4 H -0.31 0.11 -0.12 -0.55 8.43 7.56 2jpkA19 GLY 4 HA2 0.15 0.22 0.61 -0.51 4.01 4.47 2jpkA19 GLY 4 HA3 -0.02 0.09 0.26 -0.51 4.01 3.84 2jpkA19 TRP 5 H -0.10 0.07 -0.52 -0.55 7.97 6.87 2jpkA19 TRP 5 HA -0.03 0.20 0.58 -0.75 4.62 4.62 2jpkA19 TRP 5 HB2 0.05 -0.04 0.10 -0.04 3.23 3.30 2jpkA19 TRP 5 HB3 0.02 0.09 0.01 -0.04 3.23 3.31 2jpkA19 TRP 5 HD1 -0.12 0.05 -0.24 -0.04 7.22 6.87 2jpkA19 TRP 5 HE1 -0.05 0.05 -0.03 -0.04 10.20 10.13 2jpkA19 TRP 5 HE3 0.05 0.01 0.01 -0.04 7.59 7.62 2jpkA19 TRP 5 HZ2 0.02 0.03 0.01 -0.04 7.44 7.46 2jpkA19 TRP 5 HZ3 0.09 0.04 0.01 -0.04 7.13 7.23 2jpkA19 TRP 5 HH2 0.08 0.04 0.01 -0.04 7.19 7.28 2jpkA19 LEU 6 H 0.24 0.17 0.03 -0.55 8.37 8.27 2jpkA19 LEU 6 HA 0.16 0.11 0.48 -0.75 4.35 4.34 2jpkA19 LEU 6 HB2 0.05 0.09 0.03 -0.04 1.64 1.77 2jpkA19 LEU 6 HB3 0.05 0.05 0.08 -0.04 1.64 1.79 2jpkA19 LEU 6 HG 0.17 -0.09 0.04 -0.04 1.64 1.72 2jpkA19 LEU 6 HD13 -0.08 0.03 0.05 -0.04 0.93 0.89 2jpkA19 LEU 6 HD23 0.01 0.02 0.01 -0.04 0.89 0.90 2jpkA19 ALA 7 H 0.21 0.09 -0.37 -0.55 8.40 7.78 2jpkA19 ALA 7 HA 0.13 0.11 0.43 -0.75 4.34 4.25 2jpkA19 ALA 7 HB3 0.24 0.06 0.06 -0.04 1.41 1.73 2jpkA19 TRP 8 H 0.47 0.17 -0.55 -0.55 7.97 7.51 2jpkA19 TRP 8 HA 0.04 0.15 0.66 -0.75 4.62 4.72 2jpkA19 TRP 8 HB2 0.11 0.14 0.18 -0.04 3.23 3.62 2jpkA19 TRP 8 HB3 0.05 -0.04 0.02 -0.04 3.23 3.23 2jpkA19 TRP 8 HD1 0.07 -0.17 -0.14 -0.04 7.22 6.93 2jpkA19 TRP 8 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.15 2jpkA19 TRP 8 HE3 0.02 -0.01 0.01 -0.04 7.59 7.57 2jpkA19 TRP 8 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2jpkA19 TRP 8 HZ3 0.00 -0.00 -0.00 -0.04 7.13 7.09 2jpkA19 TRP 8 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2jpkA19 VAL 9 H 0.28 0.27 -0.12 -0.55 8.24 8.12 2jpkA19 VAL 9 HA 0.18 0.07 0.55 -0.75 4.13 4.17 2jpkA19 VAL 9 HB 0.15 0.02 0.12 -0.04 2.12 2.36 2jpkA19 VAL 9 HG13 0.16 -0.02 0.01 -0.04 0.97 1.08 2jpkA19 VAL 9 HG23 0.17 -0.01 -0.00 -0.04 0.95 1.06 2jpkA19 ASP 10 H 0.13 0.40 -0.25 -0.55 8.40 8.14 2jpkA19 ASP 10 HA 0.07 -0.01 0.39 -0.75 4.63 4.33 2jpkA19 ASP 10 HB2 0.07 0.14 0.16 -0.04 2.71 3.04 2jpkA19 ASP 10 HB3 0.05 -0.01 -0.02 -0.04 2.70 2.68 2jpkA19 PRO 11 HA 0.05 0.05 0.38 -0.51 4.44 4.41 2jpkA19 PRO 11 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 2jpkA19 PRO 11 HB3 -0.03 0.01 0.07 -0.04 2.02 2.04 2jpkA19 PRO 11 HG2 -0.06 0.18 0.01 -0.04 2.03 2.11 2jpkA19 PRO 11 HG3 -0.10 0.08 0.10 -0.04 2.03 2.06 2jpkA19 PRO 11 HD2 0.08 -0.12 -0.62 -0.04 3.68 2.98 2jpkA19 PRO 11 HD3 0.03 0.16 0.08 -0.04 3.65 3.88 2jpkA19 ALA 12 H 0.08 0.20 -0.68 -0.55 8.40 7.46 2jpkA19 ALA 12 HA 0.01 0.07 0.50 -0.75 4.34 4.16 2jpkA19 ALA 12 HB3 0.09 0.07 0.14 -0.04 1.41 1.66 2jpkA19 TYR 13 H 0.23 0.77 0.06 -0.55 8.29 8.80 2jpkA19 TYR 13 HA 0.05 0.01 0.43 -0.75 4.56 4.30 2jpkA19 TYR 13 HB2 0.04 0.17 0.19 -0.04 3.06 3.41 2jpkA19 TYR 13 HB3 0.03 0.03 0.05 -0.04 2.98 3.05 2jpkA19 TYR 13 HD2 0.02 0.01 -0.05 -0.04 7.15 7.08 2jpkA19 TYR 13 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 2jpkA19 GLU 14 H 0.18 0.48 -0.10 -0.55 8.60 8.61 2jpkA19 GLU 14 HA 0.11 0.03 0.35 -0.75 4.29 4.02 2jpkA19 GLU 14 HB2 0.07 -0.02 0.06 -0.04 2.09 2.15 2jpkA19 GLU 14 HB3 0.09 0.07 0.11 -0.04 1.99 2.22 2jpkA19 GLU 14 HG2 0.11 -0.01 0.06 -0.04 2.34 2.46 2jpkA19 GLU 14 HG3 0.12 0.03 -0.28 -0.04 2.34 2.17 2jpkA19 PHE 15 H 0.20 0.24 -0.77 -0.55 8.34 7.45 2jpkA19 PHE 15 HA 0.00 0.04 0.49 -0.75 4.62 4.40 2jpkA19 PHE 15 HB2 -0.04 0.23 0.20 -0.04 3.15 3.50 2jpkA19 PHE 15 HB3 -0.07 0.17 0.20 -0.04 3.06 3.33 2jpkA19 PHE 15 HD2 -0.14 0.02 -0.06 -0.04 7.28 7.07 2jpkA19 PHE 15 HE2 -0.45 -0.01 -0.01 -0.04 7.38 6.87 2jpkA19 PHE 15 HZ -0.19 -0.01 -0.00 -0.04 7.32 7.08 2jpkA19 ILE 16 H 0.08 0.50 -0.03 -0.55 8.25 8.26 2jpkA19 ILE 16 HA -0.01 -0.01 0.44 -0.75 4.18 3.85 2jpkA19 ILE 16 HB -0.19 0.14 0.10 -0.04 1.89 1.90 2jpkA19 ILE 16 HG12 0.01 0.32 0.15 -0.04 1.49 1.92 2jpkA19 ILE 16 HG13 -0.12 -0.05 0.02 -0.04 1.21 1.02 2jpkA19 ILE 16 HG23 -0.07 -0.02 -0.01 -0.04 0.93 0.78 2jpkA19 ILE 16 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.84 2jpkA19 LYS 17 H -0.02 0.35 -0.52 -0.55 8.42 7.68 2jpkA19 LYS 17 HA -0.03 0.04 0.27 -0.75 4.32 3.85 2jpkA19 LYS 17 HB2 0.01 0.28 0.09 -0.04 1.87 2.21 2jpkA19 LYS 17 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 2jpkA19 LYS 17 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 2jpkA19 LYS 17 HG3 0.08 -0.04 -0.04 -0.04 1.46 1.42 2jpkA19 LYS 17 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2jpkA19 LYS 17 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2jpkA19 LYS 17 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 2jpkA19 LYS 17 HE3 0.10 -0.02 -0.07 -0.04 2.99 2.96 2jpkA19 GLY 18 H -0.09 0.35 -0.41 -0.55 8.43 7.74 2jpkA19 GLY 18 HA2 -0.06 0.11 0.67 -0.51 4.01 4.22 2jpkA19 GLY 18 HA3 -0.10 0.06 0.30 -0.51 4.01 3.76 2jpkA19 PHE 19 H -0.03 0.37 0.01 -0.55 8.34 8.13 2jpkA19 PHE 19 HA -0.16 0.06 0.47 -0.75 4.62 4.24 2jpkA19 PHE 19 HB2 -0.24 0.08 0.16 -0.04 3.15 3.11 2jpkA19 PHE 19 HB3 -0.08 -0.01 -0.02 -0.04 3.06 2.90 2jpkA19 PHE 19 HD2 -0.25 0.00 0.00 -0.04 7.28 6.99 2jpkA19 PHE 19 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 2jpkA19 PHE 19 HZ 0.07 -0.01 0.01 -0.04 7.32 7.34 2jpkA19 GLY 20 H 0.01 0.48 -0.39 -0.55 8.43 7.98 2jpkA19 GLY 20 HA2 -0.03 0.13 0.80 -0.51 4.01 4.40 2jpkA19 GLY 20 HA3 0.00 0.00 0.35 -0.51 4.01 3.86 2jpkA19 LYS 21 H -0.05 0.32 -0.25 -0.55 8.42 7.89 2jpkA19 LYS 21 HA -0.04 0.14 0.48 -0.75 4.32 4.15 2jpkA19 LYS 21 HB2 -0.04 -0.04 0.16 -0.04 1.87 1.92 2jpkA19 LYS 21 HB3 -0.04 0.19 0.28 -0.04 1.79 2.17 2jpkA19 LYS 21 HG2 -0.04 -0.14 -0.11 -0.04 1.46 1.13 2jpkA19 LYS 21 HG3 -0.04 -0.02 -0.07 -0.04 1.46 1.29 2jpkA19 LYS 21 HD2 -0.06 0.25 0.14 -0.04 1.69 1.98 2jpkA19 LYS 21 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.53 2jpkA19 LYS 21 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 2jpkA19 LYS 21 HE3 -0.05 0.00 0.06 -0.04 2.99 2.96 2jpkA19 GLY 22 H -0.04 0.00 -0.52 -0.55 8.43 7.33 2jpkA19 GLY 22 HA2 -0.02 0.25 0.76 -0.51 4.01 4.49 2jpkA19 GLY 22 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 2jpkA19 ALA 23 H -0.02 0.38 -0.28 -0.55 8.40 7.92 2jpkA19 ALA 23 HA -0.01 0.07 0.54 -0.75 4.34 4.18 2jpkA19 ALA 23 HB3 -0.01 0.01 0.20 -0.04 1.41 1.57 2jpkA19 ILE 24 H -0.01 0.61 0.19 -0.55 8.25 8.49 2jpkA19 ILE 24 HA 0.00 0.11 0.37 -0.75 4.18 3.91 2jpkA19 ILE 24 HB 0.00 0.00 0.04 -0.04 1.89 1.90 2jpkA19 ILE 24 HG12 -0.01 0.14 -0.08 -0.04 1.49 1.51 2jpkA19 ILE 24 HG13 0.00 0.02 -0.01 -0.04 1.21 1.18 2jpkA19 ILE 24 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2jpkA19 ILE 24 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 2jpkA19 LYS 25 H -0.00 0.06 -0.09 -0.55 8.42 7.84 2jpkA19 LYS 25 HA 0.01 0.15 0.42 -0.75 4.32 4.14 2jpkA19 LYS 25 HB2 0.00 0.05 0.01 -0.04 1.87 1.89 2jpkA19 LYS 25 HB3 0.00 0.02 0.08 -0.04 1.79 1.84 2jpkA19 LYS 25 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 2jpkA19 LYS 25 HG3 -0.00 -0.25 0.03 -0.04 1.46 1.20 2jpkA19 LYS 25 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 2jpkA19 LYS 25 HD3 0.00 0.07 -0.38 -0.04 1.68 1.34 2jpkA19 LYS 25 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2jpkA19 LYS 25 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2jpkA19 GLU 26 H 0.00 0.01 -0.37 -0.55 8.60 7.70 2jpkA19 GLU 26 HA 0.01 0.07 0.35 -0.75 4.29 3.96 2jpkA19 GLU 26 HB2 0.00 0.10 0.04 -0.04 2.09 2.19 2jpkA19 GLU 26 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 2jpkA19 GLU 26 HG2 0.00 -0.12 0.03 -0.04 2.34 2.21 2jpkA19 GLU 26 HG3 0.01 0.03 0.05 -0.04 2.34 2.38 2jpkA19 GLY 27 H 0.01 0.15 -0.61 -0.55 8.43 7.43 2jpkA19 GLY 27 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 2jpkA19 GLY 27 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 2jpkA19 ASN 28 H 0.01 0.12 -0.07 -0.55 8.53 8.04 2jpkA19 ASN 28 HA -0.00 -0.01 0.34 -0.75 4.76 4.33 2jpkA19 ASN 28 HB2 0.00 0.05 -0.24 -0.04 2.88 2.65 2jpkA19 ASN 28 HB3 0.01 -0.01 0.21 -0.04 2.79 2.96 2jpkA19 ASN 28 HD21 -0.05 -0.40 -0.36 -0.04 7.03 6.18 2jpkA19 ASN 28 HD22 -0.07 0.18 -0.26 -0.04 7.74 7.55 2jpkA19 LYS 29 H 0.03 0.14 0.02 -0.55 8.42 8.05 2jpkA19 LYS 29 HA 0.09 0.21 0.48 -0.75 4.32 4.34 2jpkA19 LYS 29 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2jpkA19 LYS 29 HB3 0.06 0.03 0.03 -0.04 1.79 1.87 2jpkA19 LYS 29 HG2 0.05 -0.08 -0.03 -0.04 1.46 1.36 2jpkA19 LYS 29 HG3 0.08 0.03 -0.09 -0.04 1.46 1.44 2jpkA19 LYS 29 HD2 0.06 0.03 -0.01 -0.04 1.69 1.72 2jpkA19 LYS 29 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 2jpkA19 LYS 29 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.98 2jpkA19 LYS 29 HE3 0.11 0.01 -0.03 -0.04 2.99 3.04 2jpkA19 ASP 30 H -0.02 0.01 -0.59 -0.55 8.40 7.25 2jpkA19 ASP 30 HA -0.24 0.16 0.62 -0.75 4.63 4.41 2jpkA19 ASP 30 HB2 -0.46 -0.01 0.16 -0.04 2.71 2.36 2jpkA19 ASP 30 HB3 -0.10 0.12 -0.03 -0.04 2.70 2.64 2jpkA19 LYS 31 H -0.02 0.34 -0.07 -0.55 8.42 8.12 2jpkA19 LYS 31 HA -0.12 0.19 0.56 -0.75 4.32 4.19 2jpkA19 LYS 31 HB2 0.01 0.04 0.00 -0.04 1.87 1.88 2jpkA19 LYS 31 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 2jpkA19 LYS 31 HG2 0.07 0.24 0.09 -0.04 1.46 1.82 2jpkA19 LYS 31 HG3 0.15 -0.23 0.11 -0.04 1.46 1.45 2jpkA19 LYS 31 HD2 0.08 -0.02 -0.23 -0.04 1.69 1.48 2jpkA19 LYS 31 HD3 0.07 0.04 -0.04 -0.04 1.68 1.71 2jpkA19 LYS 31 HE2 0.24 -0.06 -0.00 -0.04 2.99 3.12 2jpkA19 LYS 31 HE3 0.15 -0.02 -0.06 -0.04 2.99 3.02 2jpkA19 TRP 32 H 0.05 0.11 -0.07 -0.55 7.97 7.52 2jpkA19 TRP 32 HA 0.01 0.12 0.33 -0.75 4.62 4.32 2jpkA19 TRP 32 HB2 0.01 0.04 0.02 -0.04 3.23 3.26 2jpkA19 TRP 32 HB3 0.01 0.04 0.08 -0.04 3.23 3.32 2jpkA19 TRP 32 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 2jpkA19 TRP 32 HE1 0.02 0.17 0.08 -0.04 10.20 10.43 2jpkA19 TRP 32 HE3 0.01 -0.00 -0.34 -0.04 7.59 7.21 2jpkA19 TRP 32 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jpkA19 TRP 32 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.05 2jpkA19 TRP 32 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2jpkA19 LYS 33 H -0.96 0.09 -0.76 -0.55 8.42 6.24 2jpkA19 LYS 33 HA -0.27 0.06 0.38 -0.75 4.32 3.74 2jpkA19 LYS 33 HB2 -0.46 0.15 -0.04 -0.04 1.87 1.48 2jpkA19 LYS 33 HB3 -0.43 -0.00 0.06 -0.04 1.79 1.38 2jpkA19 LYS 33 HG2 -3.08 -0.06 -0.06 -0.04 1.46 -1.77 2jpkA19 LYS 33 HG3 -1.41 0.03 -0.04 -0.04 1.46 0.00 2jpkA19 LYS 33 HD2 -0.50 -0.00 0.00 -0.04 1.69 1.15 2jpkA19 LYS 33 HD3 -0.66 -0.02 0.00 -0.04 1.68 0.96 2jpkA19 LYS 33 HE2 -0.36 0.14 0.03 -0.04 2.99 2.76 2jpkA19 LYS 33 HE3 -0.23 -0.00 -0.01 -0.04 2.99 2.71 2jpkA19 ASN 34 H -0.15 0.51 -0.44 -0.55 8.53 7.90 2jpkA19 ASN 34 HA -0.06 0.10 0.57 -0.75 4.76 4.62 2jpkA19 ASN 34 HB2 -0.07 0.14 0.18 -0.04 2.88 3.09 2jpkA19 ASN 34 HB3 -0.03 -0.03 0.11 -0.04 2.79 2.81 2jpkA19 ASN 34 HD21 -0.12 -0.09 -0.13 -0.04 7.03 6.64 2jpkA19 ASN 34 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.63 2jpkA19 ILE 35 H 0.03 0.29 -0.71 -0.55 8.25 7.31 2jpkA19 ILE 35 HA 0.03 0.15 0.53 -0.75 4.18 4.14 2jpkA19 ILE 35 HB 0.12 0.11 0.11 -0.04 1.89 2.19 2jpkA19 ILE 35 HG12 0.06 -0.00 -0.12 -0.04 1.49 1.39 2jpkA19 ILE 35 HG13 0.10 0.01 0.01 -0.04 1.21 1.29 2jpkA19 ILE 35 HG23 0.06 -0.02 0.03 -0.04 0.93 0.96 2jpkA19 ILE 35 HD13 0.14 -0.03 0.01 -0.04 0.88 0.96