============================================================================= 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 2.515 -2.783 -0.875 -99.200 -91.000 TRP6 3 1.020 1.398 -3.357 1.122 -99.200 -91.000 TRP 5 1.040 6.010 -1.697 -6.811 -99.200 -91.000 TRP6 5 1.020 6.187 -0.044 -5.137 -99.200 -91.000 TRP 8 1.040 4.909 -8.410 -11.438 -99.200 -91.000 TRP6 8 1.020 4.744 -7.474 -13.597 -99.200 -91.000 TYR 13 0.840 18.385 -11.040 -6.533 -99.200 -91.000 PHE 15 1.000 13.127 -17.639 -14.742 -99.200 -91.000 PHE 19 1.000 20.337 -16.510 -18.848 -99.200 -91.000 TRP 32 1.040 32.724 -2.956 -18.212 -99.200 -91.000 TRP6 32 1.020 33.068 -0.649 -17.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpkA7 LYS 1 HA -0.67 -0.12 0.20 -0.75 4.32 2.97 2jpkA7 LYS 1 HB2 -1.00 0.04 0.11 -0.04 1.87 0.97 2jpkA7 LYS 1 HB3 -2.40 -0.03 0.01 -0.04 1.79 -0.67 2jpkA7 LYS 1 HG2 -0.56 -0.01 0.02 -0.04 1.46 0.88 2jpkA7 LYS 1 HG3 -0.43 -0.01 0.05 -0.04 1.46 1.03 2jpkA7 LYS 1 HD2 -0.39 0.01 0.03 -0.04 1.69 1.30 2jpkA7 LYS 1 HD3 -0.28 0.01 0.02 -0.04 1.68 1.38 2jpkA7 LYS 1 HE2 -0.17 -0.02 0.02 -0.04 2.99 2.78 2jpkA7 LYS 1 HE3 -0.16 0.01 0.01 -0.04 2.99 2.82 2jpkA7 LYS 2 H -0.41 0.10 0.10 -0.55 8.42 7.66 2jpkA7 LYS 2 HA -0.21 0.17 0.45 -0.75 4.32 3.97 2jpkA7 LYS 2 HB2 -0.23 -0.16 0.12 -0.04 1.87 1.56 2jpkA7 LYS 2 HB3 -0.13 0.03 0.03 -0.04 1.79 1.68 2jpkA7 LYS 2 HG2 -0.10 0.03 0.03 -0.04 1.46 1.37 2jpkA7 LYS 2 HG3 -0.17 0.08 0.02 -0.04 1.46 1.35 2jpkA7 LYS 2 HD2 -0.20 -0.11 0.11 -0.04 1.69 1.46 2jpkA7 LYS 2 HD3 -0.10 0.01 0.04 -0.04 1.68 1.59 2jpkA7 LYS 2 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 2jpkA7 LYS 2 HE3 -0.18 0.09 0.03 -0.04 2.99 2.89 2jpkA7 TRP 3 H -0.51 0.05 -0.04 -0.55 7.97 6.92 2jpkA7 TRP 3 HA -0.87 -0.04 0.33 -0.75 4.62 3.29 2jpkA7 TRP 3 HB2 -0.20 0.33 -0.24 -0.04 3.23 3.08 2jpkA7 TRP 3 HB3 -0.23 -0.09 0.23 -0.04 3.23 3.10 2jpkA7 TRP 3 HD1 -0.82 -0.08 0.04 -0.04 7.22 6.31 2jpkA7 TRP 3 HE1 -0.22 0.01 -0.00 -0.04 10.20 9.94 2jpkA7 TRP 3 HE3 -0.10 0.03 -0.04 -0.04 7.59 7.44 2jpkA7 TRP 3 HZ2 -0.08 -0.01 -0.00 -0.04 7.44 7.31 2jpkA7 TRP 3 HZ3 -0.06 0.00 -0.00 -0.04 7.13 7.03 2jpkA7 TRP 3 HH2 -0.05 -0.00 0.00 -0.04 7.19 7.10 2jpkA7 GLY 4 H -0.37 0.10 -0.11 -0.55 8.43 7.51 2jpkA7 GLY 4 HA2 0.02 0.22 0.62 -0.51 4.01 4.37 2jpkA7 GLY 4 HA3 -0.18 0.09 0.27 -0.51 4.01 3.68 2jpkA7 TRP 5 H -0.16 0.07 -0.51 -0.55 7.97 6.82 2jpkA7 TRP 5 HA -0.08 0.21 0.59 -0.75 4.62 4.58 2jpkA7 TRP 5 HB2 0.02 -0.04 0.11 -0.04 3.23 3.28 2jpkA7 TRP 5 HB3 0.00 0.09 0.02 -0.04 3.23 3.30 2jpkA7 TRP 5 HD1 -0.17 0.05 -0.23 -0.04 7.22 6.82 2jpkA7 TRP 5 HE1 -0.08 0.05 -0.02 -0.04 10.20 10.11 2jpkA7 TRP 5 HE3 0.03 0.01 0.01 -0.04 7.59 7.61 2jpkA7 TRP 5 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jpkA7 TRP 5 HZ3 0.07 0.04 0.01 -0.04 7.13 7.21 2jpkA7 TRP 5 HH2 0.07 0.04 0.01 -0.04 7.19 7.27 2jpkA7 LEU 6 H 0.21 0.17 0.03 -0.55 8.37 8.24 2jpkA7 LEU 6 HA 0.17 0.10 0.45 -0.75 4.35 4.32 2jpkA7 LEU 6 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 2jpkA7 LEU 6 HB3 0.08 0.03 0.10 -0.04 1.64 1.81 2jpkA7 LEU 6 HG 0.06 -0.05 0.07 -0.04 1.64 1.69 2jpkA7 LEU 6 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.86 2jpkA7 LEU 6 HD23 -0.10 0.01 0.06 -0.04 0.89 0.82 2jpkA7 ALA 7 H 0.18 0.08 -0.43 -0.55 8.40 7.68 2jpkA7 ALA 7 HA 0.16 0.11 0.43 -0.75 4.34 4.29 2jpkA7 ALA 7 HB3 0.24 0.06 0.05 -0.04 1.41 1.72 2jpkA7 TRP 8 H 0.43 0.19 -0.50 -0.55 7.97 7.55 2jpkA7 TRP 8 HA 0.04 0.15 0.68 -0.75 4.62 4.74 2jpkA7 TRP 8 HB2 0.11 0.13 0.19 -0.04 3.23 3.62 2jpkA7 TRP 8 HB3 0.05 -0.04 0.04 -0.04 3.23 3.24 2jpkA7 TRP 8 HD1 0.06 -0.17 -0.28 -0.04 7.22 6.79 2jpkA7 TRP 8 HE1 0.04 -0.02 -0.01 -0.04 10.20 10.16 2jpkA7 TRP 8 HE3 0.03 -0.01 0.01 -0.04 7.59 7.58 2jpkA7 TRP 8 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 2jpkA7 TRP 8 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.10 2jpkA7 TRP 8 HH2 0.02 -0.00 0.00 -0.04 7.19 7.16 2jpkA7 VAL 9 H 0.28 0.28 -0.11 -0.55 8.24 8.14 2jpkA7 VAL 9 HA 0.16 0.08 0.57 -0.75 4.13 4.18 2jpkA7 VAL 9 HB 0.17 0.02 0.11 -0.04 2.12 2.37 2jpkA7 VAL 9 HG13 0.19 -0.01 0.00 -0.04 0.97 1.11 2jpkA7 VAL 9 HG23 0.16 -0.02 -0.02 -0.04 0.95 1.03 2jpkA7 ASP 10 H 0.16 0.34 -0.29 -0.55 8.40 8.07 2jpkA7 ASP 10 HA 0.11 -0.00 0.39 -0.75 4.63 4.38 2jpkA7 ASP 10 HB2 0.11 0.14 0.16 -0.04 2.71 3.08 2jpkA7 ASP 10 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.72 2jpkA7 PRO 11 HA 0.14 0.06 0.38 -0.51 4.44 4.50 2jpkA7 PRO 11 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.18 2jpkA7 PRO 11 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2jpkA7 PRO 11 HG2 -0.05 0.17 0.01 -0.04 2.03 2.12 2jpkA7 PRO 11 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 2jpkA7 PRO 11 HD2 0.11 -0.11 -0.56 -0.04 3.68 3.08 2jpkA7 PRO 11 HD3 0.08 0.17 0.09 -0.04 3.65 3.95 2jpkA7 ALA 12 H 0.08 0.20 -0.64 -0.55 8.40 7.50 2jpkA7 ALA 12 HA -0.04 0.07 0.49 -0.75 4.34 4.11 2jpkA7 ALA 12 HB3 0.03 0.07 0.14 -0.04 1.41 1.61 2jpkA7 TYR 13 H 0.21 0.78 0.05 -0.55 8.29 8.79 2jpkA7 TYR 13 HA 0.06 0.02 0.44 -0.75 4.56 4.32 2jpkA7 TYR 13 HB2 0.05 0.15 0.19 -0.04 3.06 3.41 2jpkA7 TYR 13 HB3 0.05 0.03 0.09 -0.04 2.98 3.11 2jpkA7 TYR 13 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.07 2jpkA7 TYR 13 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 2jpkA7 GLU 14 H 0.23 0.50 -0.09 -0.55 8.60 8.69 2jpkA7 GLU 14 HA 0.15 0.02 0.35 -0.75 4.29 4.06 2jpkA7 GLU 14 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 2jpkA7 GLU 14 HB3 0.11 0.08 0.12 -0.04 1.99 2.26 2jpkA7 GLU 14 HG2 0.21 -0.00 0.07 -0.04 2.34 2.58 2jpkA7 GLU 14 HG3 0.21 0.03 -0.27 -0.04 2.34 2.27 2jpkA7 PHE 15 H 0.31 0.25 -0.77 -0.55 8.34 7.58 2jpkA7 PHE 15 HA 0.05 0.03 0.46 -0.75 4.62 4.41 2jpkA7 PHE 15 HB2 0.01 0.27 0.27 -0.04 3.15 3.66 2jpkA7 PHE 15 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.96 2jpkA7 PHE 15 HD2 0.00 0.06 0.03 -0.04 7.28 7.33 2jpkA7 PHE 15 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 2jpkA7 PHE 15 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2jpkA7 ILE 16 H 0.17 0.48 -0.09 -0.55 8.25 8.26 2jpkA7 ILE 16 HA 0.12 -0.00 0.43 -0.75 4.18 3.97 2jpkA7 ILE 16 HB 0.01 0.17 0.12 -0.04 1.89 2.15 2jpkA7 ILE 16 HG12 -0.01 0.30 0.16 -0.04 1.49 1.89 2jpkA7 ILE 16 HG13 -0.15 -0.06 0.03 -0.04 1.21 0.99 2jpkA7 ILE 16 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 2jpkA7 ILE 16 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.75 2jpkA7 LYS 17 H 0.13 0.34 -0.55 -0.55 8.42 7.79 2jpkA7 LYS 17 HA 0.09 0.03 0.34 -0.75 4.32 4.02 2jpkA7 LYS 17 HB2 0.06 0.28 0.09 -0.04 1.87 2.26 2jpkA7 LYS 17 HB3 0.05 -0.04 0.03 -0.04 1.79 1.79 2jpkA7 LYS 17 HG2 0.19 0.11 0.01 -0.04 1.46 1.73 2jpkA7 LYS 17 HG3 0.10 -0.04 0.02 -0.04 1.46 1.50 2jpkA7 LYS 17 HD2 0.07 0.00 0.00 -0.04 1.69 1.72 2jpkA7 LYS 17 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.71 2jpkA7 LYS 17 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2jpkA7 LYS 17 HE3 0.08 -0.01 -0.07 -0.04 2.99 2.95 2jpkA7 GLY 18 H 0.04 0.40 -0.39 -0.55 8.43 7.94 2jpkA7 GLY 18 HA2 -0.01 0.12 0.65 -0.51 4.01 4.26 2jpkA7 GLY 18 HA3 -0.04 0.05 0.29 -0.51 4.01 3.80 2jpkA7 PHE 19 H 0.20 0.27 -0.11 -0.55 8.34 8.14 2jpkA7 PHE 19 HA -0.00 0.10 0.57 -0.75 4.62 4.53 2jpkA7 PHE 19 HB2 0.04 0.07 0.12 -0.04 3.15 3.35 2jpkA7 PHE 19 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 2jpkA7 PHE 19 HD2 0.03 -0.00 -0.06 -0.04 7.28 7.21 2jpkA7 PHE 19 HE2 0.04 0.01 -0.02 -0.04 7.38 7.36 2jpkA7 PHE 19 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.29 2jpkA7 GLY 20 H 0.12 0.47 -0.26 -0.55 8.43 8.22 2jpkA7 GLY 20 HA2 0.05 0.14 0.79 -0.51 4.01 4.48 2jpkA7 GLY 20 HA3 0.07 0.04 0.31 -0.51 4.01 3.93 2jpkA7 LYS 21 H -0.01 0.29 -0.67 -0.55 8.42 7.47 2jpkA7 LYS 21 HA 0.00 0.13 0.38 -0.75 4.32 4.07 2jpkA7 LYS 21 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 2jpkA7 LYS 21 HB3 -0.03 0.17 0.09 -0.04 1.79 1.98 2jpkA7 LYS 21 HG2 -0.03 -0.01 -0.41 -0.04 1.46 0.96 2jpkA7 LYS 21 HG3 -0.05 -0.01 -0.04 -0.04 1.46 1.32 2jpkA7 LYS 21 HD2 -0.08 0.25 -0.08 -0.04 1.69 1.73 2jpkA7 LYS 21 HD3 -0.06 -0.27 -0.17 -0.04 1.68 1.13 2jpkA7 LYS 21 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 2jpkA7 LYS 21 HE3 -0.16 0.05 -0.00 -0.04 2.99 2.83 2jpkA7 GLY 22 H -0.01 -0.02 -0.61 -0.55 8.43 7.25 2jpkA7 GLY 22 HA2 0.00 0.08 0.26 -0.51 4.01 3.84 2jpkA7 GLY 22 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 2jpkA7 ALA 23 H 0.01 0.19 -0.13 -0.55 8.40 7.93 2jpkA7 ALA 23 HA 0.01 0.09 0.62 -0.75 4.34 4.30 2jpkA7 ALA 23 HB3 -0.02 0.05 0.01 -0.04 1.41 1.42 2jpkA7 ILE 24 H 0.02 0.24 0.10 -0.55 8.25 8.07 2jpkA7 ILE 24 HA 0.04 0.10 0.62 -0.75 4.18 4.19 2jpkA7 ILE 24 HB 0.03 0.03 0.06 -0.04 1.89 1.97 2jpkA7 ILE 24 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2jpkA7 ILE 24 HG13 0.02 0.07 0.02 -0.04 1.21 1.27 2jpkA7 ILE 24 HG23 0.02 0.03 0.03 -0.04 0.93 0.96 2jpkA7 ILE 24 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85 2jpkA7 LYS 25 H 0.04 0.02 -0.08 -0.55 8.42 7.84 2jpkA7 LYS 25 HA 0.06 0.22 0.42 -0.75 4.32 4.28 2jpkA7 LYS 25 HB2 0.05 0.07 -0.01 -0.04 1.87 1.93 2jpkA7 LYS 25 HB3 0.04 -0.00 0.07 -0.04 1.79 1.86 2jpkA7 LYS 25 HG2 0.03 0.04 0.03 -0.04 1.46 1.51 2jpkA7 LYS 25 HG3 0.03 -0.27 0.05 -0.04 1.46 1.23 2jpkA7 LYS 25 HD2 0.03 0.06 -0.25 -0.04 1.69 1.50 2jpkA7 LYS 25 HD3 0.03 0.03 -0.08 -0.04 1.68 1.61 2jpkA7 LYS 25 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2jpkA7 LYS 25 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2jpkA7 GLU 26 H 0.05 -0.04 -0.33 -0.55 8.60 7.73 2jpkA7 GLU 26 HA 0.08 0.09 0.39 -0.75 4.29 4.09 2jpkA7 GLU 26 HB2 0.07 0.11 0.03 -0.04 2.09 2.26 2jpkA7 GLU 26 HB3 0.11 0.02 0.02 -0.04 1.99 2.11 2jpkA7 GLU 26 HG2 0.02 -0.16 0.01 -0.04 2.34 2.17 2jpkA7 GLU 26 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 2jpkA7 GLY 27 H 0.09 0.07 -0.42 -0.55 8.43 7.62 2jpkA7 GLY 27 HA2 0.10 0.15 0.69 -0.51 4.01 4.44 2jpkA7 GLY 27 HA3 0.10 -0.03 0.27 -0.51 4.01 3.85 2jpkA7 ASN 28 H 0.04 0.07 0.12 -0.55 8.53 8.22 2jpkA7 ASN 28 HA -0.00 -0.07 0.38 -0.75 4.76 4.31 2jpkA7 ASN 28 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 2jpkA7 ASN 28 HB3 0.02 0.05 0.17 -0.04 2.79 2.98 2jpkA7 ASN 28 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2jpkA7 ASN 28 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 2jpkA7 LYS 29 H 0.01 0.13 0.30 -0.55 8.42 8.30 2jpkA7 LYS 29 HA 0.09 0.22 0.54 -0.75 4.32 4.42 2jpkA7 LYS 29 HB2 0.03 -0.07 0.22 -0.04 1.87 2.00 2jpkA7 LYS 29 HB3 0.09 -0.04 0.01 -0.04 1.79 1.81 2jpkA7 LYS 29 HG2 0.06 -0.06 0.04 -0.04 1.46 1.46 2jpkA7 LYS 29 HG3 0.06 0.14 -0.02 -0.04 1.46 1.60 2jpkA7 LYS 29 HD2 0.02 0.20 0.14 -0.04 1.69 2.01 2jpkA7 LYS 29 HD3 0.02 -0.10 0.07 -0.04 1.68 1.62 2jpkA7 LYS 29 HE2 0.04 -0.07 0.04 -0.04 2.99 2.96 2jpkA7 LYS 29 HE3 0.04 0.23 0.07 -0.04 2.99 3.29 2jpkA7 ASP 30 H -0.05 0.12 0.02 -0.55 8.40 7.94 2jpkA7 ASP 30 HA -0.44 0.15 0.65 -0.75 4.63 4.24 2jpkA7 ASP 30 HB2 -0.20 0.03 0.16 -0.04 2.71 2.65 2jpkA7 ASP 30 HB3 -0.48 0.00 0.18 -0.04 2.70 2.36 2jpkA7 LYS 31 H -0.06 0.55 -0.75 -0.55 8.42 7.60 2jpkA7 LYS 31 HA -0.13 0.14 0.55 -0.75 4.32 4.13 2jpkA7 LYS 31 HB2 -0.00 -0.02 0.00 -0.04 1.87 1.81 2jpkA7 LYS 31 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 2jpkA7 LYS 31 HG2 0.07 0.16 -0.08 -0.04 1.46 1.57 2jpkA7 LYS 31 HG3 0.13 -0.04 -0.01 -0.04 1.46 1.51 2jpkA7 LYS 31 HD2 0.07 -0.05 -0.46 -0.04 1.69 1.21 2jpkA7 LYS 31 HD3 0.07 -0.03 -0.14 -0.04 1.68 1.54 2jpkA7 LYS 31 HE2 0.25 0.04 -0.04 -0.04 2.99 3.19 2jpkA7 LYS 31 HE3 0.22 -0.07 -0.19 -0.04 2.99 2.90 2jpkA7 TRP 32 H -0.11 0.21 -0.05 -0.55 7.97 7.47 2jpkA7 TRP 32 HA 0.00 0.13 0.38 -0.75 4.62 4.37 2jpkA7 TRP 32 HB2 0.00 0.02 0.05 -0.04 3.23 3.26 2jpkA7 TRP 32 HB3 0.00 0.05 0.09 -0.04 3.23 3.34 2jpkA7 TRP 32 HD1 0.00 0.15 0.16 -0.04 7.22 7.49 2jpkA7 TRP 32 HE1 0.00 0.05 0.01 -0.04 10.20 10.22 2jpkA7 TRP 32 HE3 0.00 -0.02 -0.38 -0.04 7.59 7.15 2jpkA7 TRP 32 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2jpkA7 TRP 32 HZ3 0.00 0.02 -0.07 -0.04 7.13 7.04 2jpkA7 TRP 32 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2jpkA7 LYS 33 H -0.83 0.12 -0.71 -0.55 8.42 6.45 2jpkA7 LYS 33 HA -0.32 0.06 0.32 -0.75 4.32 3.63 2jpkA7 LYS 33 HB2 -0.40 0.12 -0.03 -0.04 1.87 1.52 2jpkA7 LYS 33 HB3 -0.35 0.00 0.04 -0.04 1.79 1.44 2jpkA7 LYS 33 HG2 -1.83 -0.17 -0.06 -0.04 1.46 -0.64 2jpkA7 LYS 33 HG3 -0.67 0.06 0.05 -0.04 1.46 0.86 2jpkA7 LYS 33 HD2 -1.04 0.00 -0.01 -0.04 1.69 0.60 2jpkA7 LYS 33 HD3 -1.26 -0.02 -0.01 -0.04 1.68 0.36 2jpkA7 LYS 33 HE2 -0.30 0.03 0.01 -0.04 2.99 2.69 2jpkA7 LYS 33 HE3 -0.18 0.01 0.01 -0.04 2.99 2.79 2jpkA7 ASN 34 H -0.11 0.35 -0.60 -0.55 8.53 7.63 2jpkA7 ASN 34 HA -0.04 0.11 0.54 -0.75 4.76 4.63 2jpkA7 ASN 34 HB2 -0.04 0.16 0.09 -0.04 2.88 3.05 2jpkA7 ASN 34 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 2jpkA7 ASN 34 HD21 -0.10 -0.07 -0.16 -0.04 7.03 6.66 2jpkA7 ASN 34 HD22 -0.06 -0.02 -0.04 -0.04 7.74 7.58 2jpkA7 ILE 35 H 0.07 0.46 -0.64 -0.55 8.25 7.59 2jpkA7 ILE 35 HA 0.05 0.14 0.53 -0.75 4.18 4.15 2jpkA7 ILE 35 HB 0.18 0.11 0.12 -0.04 1.89 2.26 2jpkA7 ILE 35 HG12 0.08 -0.00 -0.10 -0.04 1.49 1.43 2jpkA7 ILE 35 HG13 0.14 -0.03 0.04 -0.04 1.21 1.32 2jpkA7 ILE 35 HG23 0.07 -0.02 0.03 -0.04 0.93 0.97 2jpkA7 ILE 35 HD13 0.16 -0.02 0.02 -0.04 0.88 1.00