============================================================================= 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 6.320 -2.985 0.869 -99.200 -91.000 TRP6 3 1.020 4.608 -3.485 2.414 -99.200 -91.000 TRP 5 1.040 10.997 -1.492 -4.005 -99.200 -91.000 TRP6 5 1.020 11.363 -0.626 -1.841 -99.200 -91.000 TRP 8 1.040 9.118 -5.481 -10.774 -99.200 -91.000 TRP6 8 1.020 9.767 -3.898 -12.399 -99.200 -91.000 TYR 13 0.840 19.541 -14.998 -5.771 -99.200 -91.000 PHE 15 1.000 14.706 -15.954 -16.713 -99.200 -91.000 PHE 19 1.000 20.086 -16.135 -19.384 -99.200 -91.000 TRP 32 1.040 25.722 -1.332 -16.113 -99.200 -91.000 TRP6 32 1.020 23.721 -0.082 -16.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA10 LYS 1 HA -0.42 -0.01 0.18 -0.75 4.32 3.31 2jpkA10 LYS 1 HB2 -0.63 0.07 0.06 -0.04 1.87 1.32 2jpkA10 LYS 1 HB3 -0.95 -0.18 -0.03 -0.04 1.79 0.60 2jpkA10 LYS 1 HG2 -0.27 0.02 0.11 -0.04 1.46 1.28 2jpkA10 LYS 1 HG3 -0.21 0.08 0.05 -0.04 1.46 1.34 2jpkA10 LYS 1 HD2 -0.27 0.07 0.04 -0.04 1.69 1.48 2jpkA10 LYS 1 HD3 -0.46 -0.29 0.10 -0.04 1.68 0.98 2jpkA10 LYS 1 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2jpkA10 LYS 1 HE3 -0.10 0.04 0.06 -0.04 2.99 2.94 2jpkA10 LYS 2 H -0.36 0.09 0.11 -0.55 8.42 7.70 2jpkA10 LYS 2 HA -0.21 0.18 0.46 -0.75 4.32 3.99 2jpkA10 LYS 2 HB2 -0.10 0.05 0.03 -0.04 1.87 1.81 2jpkA10 LYS 2 HB3 -0.14 0.05 0.10 -0.04 1.79 1.76 2jpkA10 LYS 2 HG2 -0.27 -0.13 0.15 -0.04 1.46 1.16 2jpkA10 LYS 2 HG3 -0.18 -0.13 -0.07 -0.04 1.46 1.03 2jpkA10 LYS 2 HD2 -0.08 0.06 0.03 -0.04 1.69 1.66 2jpkA10 LYS 2 HD3 -0.10 0.02 0.04 -0.04 1.68 1.60 2jpkA10 LYS 2 HE2 -0.05 0.05 0.00 -0.04 2.99 2.95 2jpkA10 LYS 2 HE3 -0.10 -0.08 -0.00 -0.04 2.99 2.77 2jpkA10 TRP 3 H -0.55 0.02 -0.15 -0.55 7.97 6.74 2jpkA10 TRP 3 HA -0.87 -0.03 0.31 -0.75 4.62 3.28 2jpkA10 TRP 3 HB2 -0.20 0.30 -0.25 -0.04 3.23 3.04 2jpkA10 TRP 3 HB3 -0.23 -0.10 0.24 -0.04 3.23 3.10 2jpkA10 TRP 3 HD1 -0.82 -0.11 0.03 -0.04 7.22 6.29 2jpkA10 TRP 3 HE1 -0.22 -0.01 0.00 -0.04 10.20 9.93 2jpkA10 TRP 3 HE3 -0.10 0.01 -0.04 -0.04 7.59 7.41 2jpkA10 TRP 3 HZ2 -0.08 -0.03 0.00 -0.04 7.44 7.30 2jpkA10 TRP 3 HZ3 -0.06 -0.02 0.00 -0.04 7.13 7.01 2jpkA10 TRP 3 HH2 -0.05 -0.02 0.00 -0.04 7.19 7.08 2jpkA10 GLY 4 H -0.37 0.10 -0.11 -0.55 8.43 7.50 2jpkA10 GLY 4 HA2 0.04 0.22 0.61 -0.51 4.01 4.37 2jpkA10 GLY 4 HA3 -0.13 0.08 0.27 -0.51 4.01 3.72 2jpkA10 TRP 5 H -0.15 0.07 -0.52 -0.55 7.97 6.81 2jpkA10 TRP 5 HA -0.11 0.21 0.58 -0.75 4.62 4.55 2jpkA10 TRP 5 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2jpkA10 TRP 5 HB3 0.00 0.10 0.01 -0.04 3.23 3.30 2jpkA10 TRP 5 HD1 -0.19 0.05 -0.23 -0.04 7.22 6.80 2jpkA10 TRP 5 HE1 -0.08 0.04 -0.02 -0.04 10.20 10.10 2jpkA10 TRP 5 HE3 0.06 0.01 0.01 -0.04 7.59 7.63 2jpkA10 TRP 5 HZ2 0.00 0.02 0.01 -0.04 7.44 7.44 2jpkA10 TRP 5 HZ3 0.10 0.04 0.01 -0.04 7.13 7.24 2jpkA10 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 2jpkA10 LEU 6 H 0.21 0.17 0.03 -0.55 8.37 8.24 2jpkA10 LEU 6 HA 0.16 0.10 0.43 -0.75 4.35 4.28 2jpkA10 LEU 6 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 2jpkA10 LEU 6 HB3 0.07 0.02 0.11 -0.04 1.64 1.80 2jpkA10 LEU 6 HG 0.06 -0.06 0.03 -0.04 1.64 1.64 2jpkA10 LEU 6 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 2jpkA10 LEU 6 HD23 -0.12 0.01 0.05 -0.04 0.89 0.80 2jpkA10 ALA 7 H 0.18 0.07 -0.50 -0.55 8.40 7.61 2jpkA10 ALA 7 HA 0.16 0.10 0.42 -0.75 4.34 4.27 2jpkA10 ALA 7 HB3 0.26 0.03 0.02 -0.04 1.41 1.68 2jpkA10 TRP 8 H 0.46 0.24 -0.46 -0.55 7.97 7.66 2jpkA10 TRP 8 HA 0.07 0.14 0.67 -0.75 4.62 4.74 2jpkA10 TRP 8 HB2 0.13 0.12 0.18 -0.04 3.23 3.62 2jpkA10 TRP 8 HB3 0.07 -0.03 0.05 -0.04 3.23 3.29 2jpkA10 TRP 8 HD1 0.08 -0.19 -0.28 -0.04 7.22 6.79 2jpkA10 TRP 8 HE1 0.06 -0.04 -0.01 -0.04 10.20 10.17 2jpkA10 TRP 8 HE3 0.05 0.01 0.01 -0.04 7.59 7.62 2jpkA10 TRP 8 HZ2 0.05 -0.02 -0.00 -0.04 7.44 7.43 2jpkA10 TRP 8 HZ3 0.03 -0.00 0.00 -0.04 7.13 7.12 2jpkA10 TRP 8 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.17 2jpkA10 VAL 9 H 0.28 0.25 -0.13 -0.55 8.24 8.09 2jpkA10 VAL 9 HA 0.19 0.10 0.60 -0.75 4.13 4.27 2jpkA10 VAL 9 HB 0.14 0.01 0.10 -0.04 2.12 2.33 2jpkA10 VAL 9 HG13 0.12 -0.02 0.04 -0.04 0.97 1.07 2jpkA10 VAL 9 HG23 0.17 0.03 -0.01 -0.04 0.95 1.10 2jpkA10 ASP 10 H 0.16 0.37 -0.23 -0.55 8.40 8.15 2jpkA10 ASP 10 HA 0.09 0.00 0.39 -0.75 4.63 4.35 2jpkA10 ASP 10 HB2 0.11 0.13 0.17 -0.04 2.71 3.08 2jpkA10 ASP 10 HB3 0.07 -0.01 -0.01 -0.04 2.70 2.70 2jpkA10 PRO 11 HA 0.06 0.05 0.38 -0.51 4.44 4.42 2jpkA10 PRO 11 HB2 0.09 0.02 -0.03 -0.04 2.28 2.32 2jpkA10 PRO 11 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2jpkA10 PRO 11 HG2 0.04 0.17 -0.02 -0.04 2.03 2.18 2jpkA10 PRO 11 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2jpkA10 PRO 11 HD2 0.13 -0.09 -0.55 -0.04 3.68 3.13 2jpkA10 PRO 11 HD3 0.08 0.16 0.09 -0.04 3.65 3.94 2jpkA10 ALA 12 H 0.14 0.18 -0.75 -0.55 8.40 7.42 2jpkA10 ALA 12 HA 0.12 0.06 0.48 -0.75 4.34 4.25 2jpkA10 ALA 12 HB3 0.12 0.06 0.16 -0.04 1.41 1.71 2jpkA10 TYR 13 H 0.25 0.68 0.10 -0.55 8.29 8.77 2jpkA10 TYR 13 HA 0.07 0.03 0.39 -0.75 4.56 4.29 2jpkA10 TYR 13 HB2 0.06 0.10 0.18 -0.04 3.06 3.35 2jpkA10 TYR 13 HB3 0.05 0.04 0.04 -0.04 2.98 3.06 2jpkA10 TYR 13 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 2jpkA10 TYR 13 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 2jpkA10 GLU 14 H 0.18 0.40 -0.28 -0.55 8.60 8.35 2jpkA10 GLU 14 HA 0.08 0.04 0.36 -0.75 4.29 4.01 2jpkA10 GLU 14 HB2 0.04 0.06 0.06 -0.04 2.09 2.20 2jpkA10 GLU 14 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 2jpkA10 GLU 14 HG2 0.09 -0.06 0.03 -0.04 2.34 2.36 2jpkA10 GLU 14 HG3 0.07 0.22 0.04 -0.04 2.34 2.62 2jpkA10 PHE 15 H 0.18 0.34 -0.53 -0.55 8.34 7.78 2jpkA10 PHE 15 HA 0.01 0.02 0.52 -0.75 4.62 4.41 2jpkA10 PHE 15 HB2 -0.04 0.33 0.31 -0.04 3.15 3.70 2jpkA10 PHE 15 HB3 -0.07 -0.04 0.04 -0.04 3.06 2.96 2jpkA10 PHE 15 HD2 -0.08 0.02 0.04 -0.04 7.28 7.22 2jpkA10 PHE 15 HE2 -0.15 -0.02 0.01 -0.04 7.38 7.18 2jpkA10 PHE 15 HZ -0.14 -0.02 0.01 -0.04 7.32 7.13 2jpkA10 ILE 16 H 0.13 0.62 0.03 -0.55 8.25 8.47 2jpkA10 ILE 16 HA 0.17 -0.08 0.32 -0.75 4.18 3.84 2jpkA10 ILE 16 HB -0.17 0.09 0.02 -0.04 1.89 1.78 2jpkA10 ILE 16 HG12 0.04 0.25 0.06 -0.04 1.49 1.80 2jpkA10 ILE 16 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 2jpkA10 ILE 16 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.81 2jpkA10 ILE 16 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.81 2jpkA10 LYS 17 H -0.01 0.40 -0.54 -0.55 8.42 7.72 2jpkA10 LYS 17 HA -0.07 0.02 0.29 -0.75 4.32 3.81 2jpkA10 LYS 17 HB2 0.02 0.24 0.08 -0.04 1.87 2.16 2jpkA10 LYS 17 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 2jpkA10 LYS 17 HG2 -0.11 -0.03 0.00 -0.04 1.46 1.29 2jpkA10 LYS 17 HG3 0.10 -0.02 -0.15 -0.04 1.46 1.35 2jpkA10 LYS 17 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 2jpkA10 LYS 17 HD3 0.08 -0.02 0.01 -0.04 1.68 1.71 2jpkA10 LYS 17 HE2 0.33 -0.02 -0.03 -0.04 2.99 3.23 2jpkA10 LYS 17 HE3 0.32 -0.02 -0.11 -0.04 2.99 3.14 2jpkA10 GLY 18 H 0.08 0.27 -0.64 -0.55 8.43 7.59 2jpkA10 GLY 18 HA2 0.02 0.18 0.92 -0.51 4.01 4.62 2jpkA10 GLY 18 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 2jpkA10 PHE 19 H 0.26 0.44 0.23 -0.55 8.34 8.71 2jpkA10 PHE 19 HA 0.06 0.02 0.39 -0.75 4.62 4.33 2jpkA10 PHE 19 HB2 0.30 -0.03 0.14 -0.04 3.15 3.52 2jpkA10 PHE 19 HB3 0.27 0.13 -0.00 -0.04 3.06 3.42 2jpkA10 PHE 19 HD2 0.06 0.00 -0.16 -0.04 7.28 7.14 2jpkA10 PHE 19 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.24 2jpkA10 PHE 19 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.17 2jpkA10 GLY 20 H 0.15 0.19 -0.53 -0.55 8.43 7.69 2jpkA10 GLY 20 HA2 -0.12 0.10 0.69 -0.51 4.01 4.18 2jpkA10 GLY 20 HA3 0.05 -0.05 0.28 -0.51 4.01 3.78 2jpkA10 LYS 21 H -0.03 0.37 -0.19 -0.55 8.42 8.01 2jpkA10 LYS 21 HA -0.03 0.17 0.35 -0.75 4.32 4.07 2jpkA10 LYS 21 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.88 2jpkA10 LYS 21 HB3 -0.01 0.15 0.08 -0.04 1.79 1.96 2jpkA10 LYS 21 HG2 -0.03 -0.05 -0.18 -0.04 1.46 1.16 2jpkA10 LYS 21 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 2jpkA10 LYS 21 HD2 -0.02 0.19 0.11 -0.04 1.69 1.93 2jpkA10 LYS 21 HD3 -0.06 -0.07 -0.02 -0.04 1.68 1.49 2jpkA10 LYS 21 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2jpkA10 LYS 21 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2jpkA10 GLY 22 H -0.05 -0.00 -0.66 -0.55 8.43 7.18 2jpkA10 GLY 22 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 2jpkA10 GLY 22 HA3 -0.02 0.13 0.46 -0.51 4.01 4.07 2jpkA10 ALA 23 H -0.03 0.16 0.07 -0.55 8.40 8.05 2jpkA10 ALA 23 HA -0.04 0.12 0.51 -0.75 4.34 4.19 2jpkA10 ALA 23 HB3 -0.08 0.07 0.02 -0.04 1.41 1.37 2jpkA10 ILE 24 H -0.02 0.11 0.13 -0.55 8.25 7.92 2jpkA10 ILE 24 HA -0.01 0.17 0.60 -0.75 4.18 4.19 2jpkA10 ILE 24 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2jpkA10 ILE 24 HG12 -0.01 -0.18 0.02 -0.04 1.49 1.28 2jpkA10 ILE 24 HG13 -0.00 0.11 -0.00 -0.04 1.21 1.28 2jpkA10 ILE 24 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2jpkA10 ILE 24 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 2jpkA10 LYS 25 H -0.01 0.01 -0.07 -0.55 8.42 7.80 2jpkA10 LYS 25 HA 0.01 0.19 0.42 -0.75 4.32 4.18 2jpkA10 LYS 25 HB2 0.00 0.06 -0.00 -0.04 1.87 1.89 2jpkA10 LYS 25 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 2jpkA10 LYS 25 HG2 -0.01 -0.11 -0.09 -0.04 1.46 1.21 2jpkA10 LYS 25 HG3 -0.01 0.07 -0.10 -0.04 1.46 1.38 2jpkA10 LYS 25 HD2 -0.01 -0.09 -0.00 -0.04 1.69 1.55 2jpkA10 LYS 25 HD3 -0.01 0.04 -0.15 -0.04 1.68 1.51 2jpkA10 LYS 25 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 2jpkA10 LYS 25 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2jpkA10 GLU 26 H -0.01 -0.01 -0.50 -0.55 8.60 7.53 2jpkA10 GLU 26 HA -0.01 0.07 0.32 -0.75 4.29 3.92 2jpkA10 GLU 26 HB2 -0.02 0.09 -0.05 -0.04 2.09 2.06 2jpkA10 GLU 26 HB3 -0.01 0.01 0.04 -0.04 1.99 1.98 2jpkA10 GLU 26 HG2 -0.02 0.00 -0.02 -0.04 2.34 2.26 2jpkA10 GLU 26 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.15 2jpkA10 GLY 27 H -0.00 0.17 -0.79 -0.55 8.43 7.26 2jpkA10 GLY 27 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 2jpkA10 GLY 27 HA3 0.01 -0.04 0.41 -0.51 4.01 3.87 2jpkA10 ASN 28 H 0.00 0.11 0.02 -0.55 8.53 8.11 2jpkA10 ASN 28 HA -0.00 -0.06 0.36 -0.75 4.76 4.30 2jpkA10 ASN 28 HB2 -0.01 0.01 -0.07 -0.04 2.88 2.77 2jpkA10 ASN 28 HB3 0.00 0.16 0.20 -0.04 2.79 3.12 2jpkA10 ASN 28 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 2jpkA10 ASN 28 HD22 0.00 0.03 -0.07 -0.04 7.74 7.67 2jpkA10 LYS 29 H 0.01 0.09 0.04 -0.55 8.42 8.01 2jpkA10 LYS 29 HA 0.08 0.19 0.43 -0.75 4.32 4.27 2jpkA10 LYS 29 HB2 0.04 -0.06 0.14 -0.04 1.87 1.95 2jpkA10 LYS 29 HB3 0.10 0.04 -0.00 -0.04 1.79 1.88 2jpkA10 LYS 29 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 2jpkA10 LYS 29 HG3 0.04 0.01 -0.04 -0.04 1.46 1.42 2jpkA10 LYS 29 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2jpkA10 LYS 29 HD3 0.03 -0.04 0.04 -0.04 1.68 1.66 2jpkA10 LYS 29 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 2jpkA10 LYS 29 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 2jpkA10 ASP 30 H -0.04 0.08 -0.08 -0.55 8.40 7.81 2jpkA10 ASP 30 HA -0.42 0.15 0.65 -0.75 4.63 4.25 2jpkA10 ASP 30 HB2 -0.16 0.00 0.13 -0.04 2.71 2.64 2jpkA10 ASP 30 HB3 -0.42 0.01 0.20 -0.04 2.70 2.46 2jpkA10 LYS 31 H -0.05 0.54 -0.68 -0.55 8.42 7.68 2jpkA10 LYS 31 HA -0.12 0.11 0.57 -0.75 4.32 4.13 2jpkA10 LYS 31 HB2 0.00 -0.03 0.05 -0.04 1.87 1.86 2jpkA10 LYS 31 HB3 -0.00 0.13 0.07 -0.04 1.79 1.94 2jpkA10 LYS 31 HG2 0.07 0.21 0.10 -0.04 1.46 1.79 2jpkA10 LYS 31 HG3 0.14 -0.12 0.09 -0.04 1.46 1.53 2jpkA10 LYS 31 HD2 0.07 -0.03 -0.45 -0.04 1.69 1.24 2jpkA10 LYS 31 HD3 0.07 0.01 -0.08 -0.04 1.68 1.64 2jpkA10 LYS 31 HE2 0.15 0.03 -0.02 -0.04 2.99 3.12 2jpkA10 LYS 31 HE3 0.30 -0.12 -0.07 -0.04 2.99 3.06 2jpkA10 TRP 32 H -0.09 0.18 -0.01 -0.55 7.97 7.50 2jpkA10 TRP 32 HA 0.01 0.17 0.41 -0.75 4.62 4.46 2jpkA10 TRP 32 HB2 0.00 0.02 0.05 -0.04 3.23 3.26 2jpkA10 TRP 32 HB3 0.00 0.06 0.11 -0.04 3.23 3.36 2jpkA10 TRP 32 HD1 0.00 0.15 0.19 -0.04 7.22 7.52 2jpkA10 TRP 32 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 2jpkA10 TRP 32 HE3 0.01 0.01 -0.39 -0.04 7.59 7.18 2jpkA10 TRP 32 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 2jpkA10 TRP 32 HZ3 0.01 0.01 -0.06 -0.04 7.13 7.05 2jpkA10 TRP 32 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2jpkA10 LYS 33 H -0.98 0.09 -0.57 -0.55 8.42 6.41 2jpkA10 LYS 33 HA -0.25 0.08 0.36 -0.75 4.32 3.75 2jpkA10 LYS 33 HB2 -0.47 0.13 -0.05 -0.04 1.87 1.44 2jpkA10 LYS 33 HB3 -0.41 0.00 0.05 -0.04 1.79 1.38 2jpkA10 LYS 33 HG2 -2.61 -0.01 -0.02 -0.04 1.46 -1.22 2jpkA10 LYS 33 HG3 -1.70 -0.09 -0.05 -0.04 1.46 -0.42 2jpkA10 LYS 33 HD2 -0.60 -0.05 0.02 -0.04 1.69 1.02 2jpkA10 LYS 33 HD3 -0.45 0.06 0.03 -0.04 1.68 1.28 2jpkA10 LYS 33 HE2 -0.22 0.01 -0.00 -0.04 2.99 2.75 2jpkA10 LYS 33 HE3 -0.36 0.00 0.01 -0.04 2.99 2.60 2jpkA10 ASN 34 H -0.15 0.29 -0.56 -0.55 8.53 7.56 2jpkA10 ASN 34 HA -0.02 0.12 0.64 -0.75 4.76 4.75 2jpkA10 ASN 34 HB2 -0.06 0.08 0.07 -0.04 2.88 2.93 2jpkA10 ASN 34 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 2jpkA10 ASN 34 HD21 -0.13 -0.05 -0.18 -0.04 7.03 6.63 2jpkA10 ASN 34 HD22 -0.10 -0.02 -0.06 -0.04 7.74 7.52 2jpkA10 ILE 35 H 0.05 0.29 -0.63 -0.55 8.25 7.41 2jpkA10 ILE 35 HA 0.10 0.05 0.17 -0.75 4.18 3.75 2jpkA10 ILE 35 HB 0.05 0.14 -0.15 -0.04 1.89 1.89 2jpkA10 ILE 35 HG12 0.07 0.07 -0.32 -0.04 1.49 1.27 2jpkA10 ILE 35 HG13 0.04 -0.06 -0.10 -0.04 1.21 1.06 2jpkA10 ILE 35 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 2jpkA10 ILE 35 HD13 0.11 0.01 0.01 -0.04 0.88 0.97