============================================================================= 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 2.038 -1.318 -1.253 -99.200 -91.000 TRP6 3 1.020 2.038 -0.726 1.031 -99.200 -91.000 TRP 5 1.040 2.153 -3.780 -7.863 -99.200 -91.000 TRP6 5 1.020 1.976 -1.442 -7.603 -99.200 -91.000 TRP 8 1.040 3.570 -11.878 -7.548 -99.200 -91.000 TRP6 8 1.020 2.315 -12.729 -9.355 -99.200 -91.000 TYR 13 0.840 17.534 -8.768 -10.164 -99.200 -91.000 PHE 15 1.000 13.976 -19.361 -12.396 -99.200 -91.000 PHE 19 1.000 16.933 -21.004 -16.062 -99.200 -91.000 TRP 32 1.040 37.222 -6.709 -13.452 -99.200 -91.000 TRP6 32 1.020 38.229 -4.771 -12.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA14 LYS 1 HA -0.43 -0.11 0.25 -0.75 4.32 3.28 2jpkA14 LYS 1 HB2 -1.27 0.05 0.09 -0.04 1.87 0.70 2jpkA14 LYS 1 HB3 -0.90 -0.14 -0.01 -0.04 1.79 0.70 2jpkA14 LYS 1 HG2 -0.14 -0.01 0.03 -0.04 1.46 1.31 2jpkA14 LYS 1 HG3 -0.23 0.00 0.06 -0.04 1.46 1.25 2jpkA14 LYS 1 HD2 -0.21 0.02 0.04 -0.04 1.69 1.50 2jpkA14 LYS 1 HD3 -0.19 0.01 0.04 -0.04 1.68 1.50 2jpkA14 LYS 1 HE2 0.07 0.01 0.02 -0.04 2.99 3.05 2jpkA14 LYS 1 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2jpkA14 LYS 2 H -0.36 0.12 0.10 -0.55 8.42 7.72 2jpkA14 LYS 2 HA -0.28 0.15 0.38 -0.75 4.32 3.82 2jpkA14 LYS 2 HB2 -0.11 0.05 0.06 -0.04 1.87 1.83 2jpkA14 LYS 2 HB3 -0.16 0.05 0.12 -0.04 1.79 1.76 2jpkA14 LYS 2 HG2 -0.26 -0.13 0.09 -0.04 1.46 1.12 2jpkA14 LYS 2 HG3 -0.16 -0.11 -0.17 -0.04 1.46 0.98 2jpkA14 LYS 2 HD2 -0.09 0.07 0.03 -0.04 1.69 1.66 2jpkA14 LYS 2 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 2jpkA14 LYS 2 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.90 2jpkA14 LYS 2 HE3 -0.11 -0.10 -0.02 -0.04 2.99 2.72 2jpkA14 TRP 3 H -0.55 0.01 -0.36 -0.55 7.97 6.52 2jpkA14 TRP 3 HA -0.86 -0.04 0.29 -0.75 4.62 3.25 2jpkA14 TRP 3 HB2 -0.20 0.30 -0.13 -0.04 3.23 3.17 2jpkA14 TRP 3 HB3 -0.23 -0.11 0.23 -0.04 3.23 3.07 2jpkA14 TRP 3 HD1 -0.78 -0.11 0.02 -0.04 7.22 6.31 2jpkA14 TRP 3 HE1 -0.22 -0.01 0.01 -0.04 10.20 9.94 2jpkA14 TRP 3 HE3 -0.10 -0.01 -0.02 -0.04 7.59 7.42 2jpkA14 TRP 3 HZ2 -0.08 -0.03 0.01 -0.04 7.44 7.31 2jpkA14 TRP 3 HZ3 -0.06 -0.02 0.00 -0.04 7.13 7.01 2jpkA14 TRP 3 HH2 -0.05 -0.02 0.01 -0.04 7.19 7.08 2jpkA14 GLY 4 H -0.36 0.10 -0.12 -0.55 8.43 7.50 2jpkA14 GLY 4 HA2 0.05 0.22 0.61 -0.51 4.01 4.39 2jpkA14 GLY 4 HA3 -0.10 0.09 0.27 -0.51 4.01 3.75 2jpkA14 TRP 5 H -0.15 0.07 -0.52 -0.55 7.97 6.83 2jpkA14 TRP 5 HA -0.10 0.20 0.58 -0.75 4.62 4.55 2jpkA14 TRP 5 HB2 0.03 -0.04 0.10 -0.04 3.23 3.28 2jpkA14 TRP 5 HB3 -0.00 0.09 0.01 -0.04 3.23 3.29 2jpkA14 TRP 5 HD1 -0.17 0.04 -0.24 -0.04 7.22 6.82 2jpkA14 TRP 5 HE1 -0.08 0.04 -0.02 -0.04 10.20 10.10 2jpkA14 TRP 5 HE3 0.04 0.01 0.01 -0.04 7.59 7.61 2jpkA14 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.44 2jpkA14 TRP 5 HZ3 0.07 0.04 0.01 -0.04 7.13 7.21 2jpkA14 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 2jpkA14 LEU 6 H 0.22 0.18 0.03 -0.55 8.37 8.25 2jpkA14 LEU 6 HA 0.16 0.10 0.45 -0.75 4.35 4.30 2jpkA14 LEU 6 HB2 0.05 0.06 0.07 -0.04 1.64 1.77 2jpkA14 LEU 6 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 2jpkA14 LEU 6 HG 0.07 -0.07 0.06 -0.04 1.64 1.67 2jpkA14 LEU 6 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 2jpkA14 LEU 6 HD23 -0.10 0.00 0.05 -0.04 0.89 0.80 2jpkA14 ALA 7 H 0.18 0.08 -0.46 -0.55 8.40 7.66 2jpkA14 ALA 7 HA 0.15 0.11 0.41 -0.75 4.34 4.25 2jpkA14 ALA 7 HB3 0.23 0.02 0.04 -0.04 1.41 1.66 2jpkA14 TRP 8 H 0.45 0.23 -0.52 -0.55 7.97 7.58 2jpkA14 TRP 8 HA 0.06 0.15 0.68 -0.75 4.62 4.75 2jpkA14 TRP 8 HB2 0.12 0.14 0.17 -0.04 3.23 3.62 2jpkA14 TRP 8 HB3 0.07 -0.04 0.04 -0.04 3.23 3.25 2jpkA14 TRP 8 HD1 0.07 -0.17 -0.27 -0.04 7.22 6.81 2jpkA14 TRP 8 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.16 2jpkA14 TRP 8 HE3 0.05 -0.01 0.01 -0.04 7.59 7.59 2jpkA14 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 2jpkA14 TRP 8 HZ3 0.03 -0.01 -0.00 -0.04 7.13 7.11 2jpkA14 TRP 8 HH2 0.03 -0.00 -0.00 -0.04 7.19 7.17 2jpkA14 VAL 9 H 0.27 0.25 -0.14 -0.55 8.24 8.08 2jpkA14 VAL 9 HA 0.19 0.05 0.51 -0.75 4.13 4.13 2jpkA14 VAL 9 HB 0.13 0.06 0.12 -0.04 2.12 2.39 2jpkA14 VAL 9 HG13 0.10 -0.01 0.01 -0.04 0.97 1.03 2jpkA14 VAL 9 HG23 0.16 -0.02 -0.02 -0.04 0.95 1.03 2jpkA14 ASP 10 H 0.15 0.32 -0.34 -0.55 8.40 7.98 2jpkA14 ASP 10 HA 0.10 0.02 0.41 -0.75 4.63 4.41 2jpkA14 ASP 10 HB2 0.10 0.14 0.13 -0.04 2.71 3.04 2jpkA14 ASP 10 HB3 0.07 0.00 -0.02 -0.04 2.70 2.71 2jpkA14 PRO 11 HA 0.05 0.07 0.38 -0.51 4.44 4.43 2jpkA14 PRO 11 HB2 -0.09 0.03 -0.03 -0.04 2.28 2.14 2jpkA14 PRO 11 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2jpkA14 PRO 11 HG2 -0.05 0.15 0.08 -0.04 2.03 2.17 2jpkA14 PRO 11 HG3 -0.07 0.07 0.12 -0.04 2.03 2.11 2jpkA14 PRO 11 HD2 0.11 -0.14 -0.49 -0.04 3.68 3.12 2jpkA14 PRO 11 HD3 0.06 0.17 0.12 -0.04 3.65 3.96 2jpkA14 ALA 12 H 0.10 0.29 -0.47 -0.55 8.40 7.77 2jpkA14 ALA 12 HA 0.08 0.07 0.49 -0.75 4.34 4.23 2jpkA14 ALA 12 HB3 0.12 0.04 0.12 -0.04 1.41 1.65 2jpkA14 TYR 13 H 0.24 0.70 0.02 -0.55 8.29 8.70 2jpkA14 TYR 13 HA 0.07 0.01 0.44 -0.75 4.56 4.32 2jpkA14 TYR 13 HB2 0.06 -0.01 0.17 -0.04 3.06 3.24 2jpkA14 TYR 13 HB3 0.06 0.11 0.22 -0.04 2.98 3.32 2jpkA14 TYR 13 HD2 0.04 0.01 -0.09 -0.04 7.15 7.08 2jpkA14 TYR 13 HE2 0.03 0.01 -0.04 -0.04 6.85 6.81 2jpkA14 GLU 14 H 0.26 0.54 -0.08 -0.55 8.60 8.77 2jpkA14 GLU 14 HA 0.11 0.01 0.33 -0.75 4.29 3.99 2jpkA14 GLU 14 HB2 0.12 -0.04 0.06 -0.04 2.09 2.18 2jpkA14 GLU 14 HB3 0.16 0.11 0.14 -0.04 1.99 2.36 2jpkA14 GLU 14 HG2 0.13 0.01 0.08 -0.04 2.34 2.51 2jpkA14 GLU 14 HG3 0.17 0.02 -0.28 -0.04 2.34 2.20 2jpkA14 PHE 15 H 0.21 0.25 -0.82 -0.55 8.34 7.44 2jpkA14 PHE 15 HA 0.05 0.02 0.48 -0.75 4.62 4.43 2jpkA14 PHE 15 HB2 0.01 0.28 0.20 -0.04 3.15 3.60 2jpkA14 PHE 15 HB3 -0.02 0.12 0.14 -0.04 3.06 3.26 2jpkA14 PHE 15 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 2jpkA14 PHE 15 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.27 2jpkA14 PHE 15 HZ 0.20 -0.01 0.00 -0.04 7.32 7.47 2jpkA14 ILE 16 H 0.02 0.48 -0.03 -0.55 8.25 8.17 2jpkA14 ILE 16 HA -0.13 0.01 0.46 -0.75 4.18 3.77 2jpkA14 ILE 16 HB -0.25 0.11 0.19 -0.04 1.89 1.89 2jpkA14 ILE 16 HG12 0.02 0.30 0.13 -0.04 1.49 1.91 2jpkA14 ILE 16 HG13 -0.01 -0.06 0.02 -0.04 1.21 1.11 2jpkA14 ILE 16 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2jpkA14 ILE 16 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 2jpkA14 LYS 17 H -0.24 0.54 -0.11 -0.55 8.42 8.06 2jpkA14 LYS 17 HA -0.13 0.08 0.28 -0.75 4.32 3.80 2jpkA14 LYS 17 HB2 -0.07 0.00 0.00 -0.04 1.87 1.76 2jpkA14 LYS 17 HB3 -0.32 -0.02 0.02 -0.04 1.79 1.44 2jpkA14 LYS 17 HG2 -0.11 0.03 0.10 -0.04 1.46 1.43 2jpkA14 LYS 17 HG3 -0.02 0.08 -0.12 -0.04 1.46 1.36 2jpkA14 LYS 17 HD2 0.11 -0.03 -0.07 -0.04 1.69 1.65 2jpkA14 LYS 17 HD3 0.11 -0.04 0.01 -0.04 1.68 1.71 2jpkA14 LYS 17 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 2jpkA14 LYS 17 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.00 2jpkA14 GLY 18 H -0.05 0.26 -0.57 -0.55 8.43 7.51 2jpkA14 GLY 18 HA2 -0.04 0.06 0.56 -0.51 4.01 4.08 2jpkA14 GLY 18 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 2jpkA14 PHE 19 H -0.06 0.56 -0.04 -0.55 8.34 8.24 2jpkA14 PHE 19 HA -0.21 0.04 0.51 -0.75 4.62 4.20 2jpkA14 PHE 19 HB2 -0.49 0.24 0.21 -0.04 3.15 3.07 2jpkA14 PHE 19 HB3 -0.23 -0.04 -0.01 -0.04 3.06 2.75 2jpkA14 PHE 19 HD2 -0.65 0.02 0.03 -0.04 7.28 6.64 2jpkA14 PHE 19 HE2 -0.04 -0.02 0.02 -0.04 7.38 7.29 2jpkA14 PHE 19 HZ -0.00 -0.02 0.02 -0.04 7.32 7.27 2jpkA14 GLY 20 H -0.02 0.41 -0.43 -0.55 8.43 7.84 2jpkA14 GLY 20 HA2 -0.02 0.08 0.84 -0.51 4.01 4.40 2jpkA14 GLY 20 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 2jpkA14 LYS 21 H -0.05 0.28 -0.26 -0.55 8.42 7.83 2jpkA14 LYS 21 HA -0.03 0.15 0.44 -0.75 4.32 4.13 2jpkA14 LYS 21 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 2jpkA14 LYS 21 HB3 -0.03 0.17 0.22 -0.04 1.79 2.11 2jpkA14 LYS 21 HG2 -0.03 -0.13 -0.12 -0.04 1.46 1.13 2jpkA14 LYS 21 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.30 2jpkA14 LYS 21 HD2 -0.08 0.22 0.05 -0.04 1.69 1.84 2jpkA14 LYS 21 HD3 -0.07 -0.09 0.02 -0.04 1.68 1.50 2jpkA14 LYS 21 HE2 -0.03 -0.05 0.05 -0.04 2.99 2.92 2jpkA14 LYS 21 HE3 -0.06 0.11 0.14 -0.04 2.99 3.15 2jpkA14 GLY 22 H -0.03 -0.03 -0.52 -0.55 8.43 7.30 2jpkA14 GLY 22 HA2 -0.00 0.18 0.58 -0.51 4.01 4.25 2jpkA14 GLY 22 HA3 -0.01 -0.07 0.27 -0.51 4.01 3.69 2jpkA14 ALA 23 H -0.01 0.07 0.01 -0.55 8.40 7.92 2jpkA14 ALA 23 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 2jpkA14 ALA 23 HB3 -0.01 0.10 0.00 -0.04 1.41 1.47 2jpkA14 ILE 24 H -0.00 0.08 -0.27 -0.55 8.25 7.51 2jpkA14 ILE 24 HA 0.01 0.10 0.46 -0.75 4.18 4.00 2jpkA14 ILE 24 HB 0.00 -0.01 0.01 -0.04 1.89 1.85 2jpkA14 ILE 24 HG12 0.00 -0.12 -0.09 -0.04 1.49 1.24 2jpkA14 ILE 24 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 2jpkA14 ILE 24 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 2jpkA14 ILE 24 HD13 0.02 0.07 -0.03 -0.04 0.88 0.90 2jpkA14 LYS 25 H 0.00 0.03 -0.23 -0.55 8.42 7.67 2jpkA14 LYS 25 HA 0.00 0.12 0.39 -0.75 4.32 4.08 2jpkA14 LYS 25 HB2 0.00 0.07 0.01 -0.04 1.87 1.91 2jpkA14 LYS 25 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 2jpkA14 LYS 25 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2jpkA14 LYS 25 HG3 -0.00 -0.19 -0.05 -0.04 1.46 1.18 2jpkA14 LYS 25 HD2 -0.00 0.05 -0.22 -0.04 1.69 1.47 2jpkA14 LYS 25 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 2jpkA14 LYS 25 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jpkA14 LYS 25 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2jpkA14 GLU 26 H -0.00 0.12 -0.48 -0.55 8.60 7.70 2jpkA14 GLU 26 HA -0.00 0.07 0.40 -0.75 4.29 4.00 2jpkA14 GLU 26 HB2 -0.00 0.18 0.02 -0.04 2.09 2.25 2jpkA14 GLU 26 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 2jpkA14 GLU 26 HG2 -0.00 -0.16 -0.02 -0.04 2.34 2.12 2jpkA14 GLU 26 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 2jpkA14 GLY 27 H 0.00 0.12 -0.45 -0.55 8.43 7.56 2jpkA14 GLY 27 HA2 0.01 0.07 0.26 -0.51 4.01 3.83 2jpkA14 GLY 27 HA3 0.00 0.21 0.91 -0.51 4.01 4.61 2jpkA14 ASN 28 H 0.01 0.23 0.12 -0.55 8.53 8.34 2jpkA14 ASN 28 HA 0.00 0.09 0.55 -0.75 4.76 4.65 2jpkA14 ASN 28 HB2 0.03 0.00 0.20 -0.04 2.88 3.07 2jpkA14 ASN 28 HB3 0.05 -0.06 0.23 -0.04 2.79 2.97 2jpkA14 ASN 28 HD21 0.03 -0.10 0.04 -0.04 7.03 6.96 2jpkA14 ASN 28 HD22 0.01 0.20 0.02 -0.04 7.74 7.94 2jpkA14 LYS 29 H 0.01 0.70 -0.19 -0.55 8.42 8.38 2jpkA14 LYS 29 HA 0.07 0.13 0.51 -0.75 4.32 4.27 2jpkA14 LYS 29 HB2 0.01 0.06 0.08 -0.04 1.87 1.97 2jpkA14 LYS 29 HB3 0.04 0.01 0.02 -0.04 1.79 1.82 2jpkA14 LYS 29 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 2jpkA14 LYS 29 HG3 0.03 -0.05 -0.12 -0.04 1.46 1.29 2jpkA14 LYS 29 HD2 0.01 0.12 0.02 -0.04 1.69 1.79 2jpkA14 LYS 29 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2jpkA14 LYS 29 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2jpkA14 LYS 29 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2jpkA14 ASP 30 H -0.05 0.12 -0.10 -0.55 8.40 7.82 2jpkA14 ASP 30 HA -0.29 0.18 0.61 -0.75 4.63 4.37 2jpkA14 ASP 30 HB2 -0.64 -0.01 0.17 -0.04 2.71 2.19 2jpkA14 ASP 30 HB3 -0.12 0.10 -0.19 -0.04 2.70 2.44 2jpkA14 LYS 31 H -0.03 0.24 -0.14 -0.55 8.42 7.93 2jpkA14 LYS 31 HA -0.12 0.13 0.42 -0.75 4.32 4.00 2jpkA14 LYS 31 HB2 0.00 0.11 0.07 -0.04 1.87 2.01 2jpkA14 LYS 31 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.81 2jpkA14 LYS 31 HG2 0.06 0.07 0.03 -0.04 1.46 1.58 2jpkA14 LYS 31 HG3 0.13 -0.13 0.01 -0.04 1.46 1.43 2jpkA14 LYS 31 HD2 0.07 0.03 -0.47 -0.04 1.69 1.28 2jpkA14 LYS 31 HD3 0.07 0.08 -0.08 -0.04 1.68 1.71 2jpkA14 LYS 31 HE2 0.30 -0.14 -0.10 -0.04 2.99 3.01 2jpkA14 LYS 31 HE3 0.18 0.01 -0.14 -0.04 2.99 2.99 2jpkA14 TRP 32 H -0.04 0.06 -0.39 -0.55 7.97 7.05 2jpkA14 TRP 32 HA 0.00 0.16 0.38 -0.75 4.62 4.42 2jpkA14 TRP 32 HB2 0.00 0.03 0.02 -0.04 3.23 3.24 2jpkA14 TRP 32 HB3 0.00 0.03 0.04 -0.04 3.23 3.26 2jpkA14 TRP 32 HD1 0.00 0.01 -0.06 -0.04 7.22 7.13 2jpkA14 TRP 32 HE1 0.00 0.17 0.09 -0.04 10.20 10.42 2jpkA14 TRP 32 HE3 0.00 -0.01 -0.36 -0.04 7.59 7.18 2jpkA14 TRP 32 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 2jpkA14 TRP 32 HZ3 0.00 0.01 -0.06 -0.04 7.13 7.04 2jpkA14 TRP 32 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 2jpkA14 LYS 33 H -0.93 0.31 -0.49 -0.55 8.42 6.76 2jpkA14 LYS 33 HA -0.40 0.04 0.35 -0.75 4.32 3.55 2jpkA14 LYS 33 HB2 -0.45 0.10 0.05 -0.04 1.87 1.54 2jpkA14 LYS 33 HB3 -0.40 -0.03 0.07 -0.04 1.79 1.39 2jpkA14 LYS 33 HG2 -2.24 -0.15 0.07 -0.04 1.46 -0.90 2jpkA14 LYS 33 HG3 -0.75 0.01 0.10 -0.04 1.46 0.78 2jpkA14 LYS 33 HD2 -0.97 -0.00 0.02 -0.04 1.69 0.70 2jpkA14 LYS 33 HD3 -1.05 -0.02 0.02 -0.04 1.68 0.60 2jpkA14 LYS 33 HE2 -0.20 -0.02 0.02 -0.04 2.99 2.75 2jpkA14 LYS 33 HE3 -0.31 0.02 0.02 -0.04 2.99 2.68 2jpkA14 ASN 34 H -0.13 0.32 -0.55 -0.55 8.53 7.62 2jpkA14 ASN 34 HA -0.04 0.10 0.66 -0.75 4.76 4.73 2jpkA14 ASN 34 HB2 -0.06 0.08 0.08 -0.04 2.88 2.95 2jpkA14 ASN 34 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 2jpkA14 ASN 34 HD21 -0.11 -0.08 -0.29 -0.04 7.03 6.52 2jpkA14 ASN 34 HD22 -0.06 -0.03 -0.06 -0.04 7.74 7.54 2jpkA14 ILE 35 H 0.06 0.39 -0.53 -0.55 8.25 7.61 2jpkA14 ILE 35 HA 0.11 0.04 0.19 -0.75 4.18 3.77 2jpkA14 ILE 35 HB 0.04 0.14 -0.14 -0.04 1.89 1.90 2jpkA14 ILE 35 HG12 0.07 0.08 -0.30 -0.04 1.49 1.30 2jpkA14 ILE 35 HG13 0.07 -0.05 -0.09 -0.04 1.21 1.10 2jpkA14 ILE 35 HG23 0.05 -0.02 0.03 -0.04 0.93 0.95 2jpkA14 ILE 35 HD13 0.15 0.02 0.02 -0.04 0.88 1.02