============================================================================= 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 13.400 -4.843 -16.427 -99.200 -91.000 TRP6 3 1.020 12.569 -3.614 -18.262 -99.200 -91.000 TRP 5 1.040 7.247 -2.027 -8.487 -99.200 -91.000 TRP6 5 1.020 6.853 -2.906 -6.333 -99.200 -91.000 TRP 8 1.040 11.003 -8.667 -6.481 -99.200 -91.000 TRP6 8 1.020 10.945 -8.429 -4.135 -99.200 -91.000 TYR 13 0.840 3.114 -12.616 -19.811 -99.200 -91.000 PHE 15 1.000 13.011 -18.347 -16.743 -99.200 -91.000 PHE 19 1.000 16.507 -13.607 -26.118 -99.200 -91.000 TRP 32 1.040 23.182 4.591 -23.711 -99.200 -91.000 TRP6 32 1.020 23.164 6.869 -23.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpmA14 LYS 1 HA 0.04 -0.00 0.21 -0.75 4.32 3.81 2jpmA14 LYS 1 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 2jpmA14 LYS 1 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 2jpmA14 LYS 1 HG2 0.00 0.00 -0.00 -0.04 1.46 1.43 2jpmA14 LYS 1 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 2jpmA14 LYS 1 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 2jpmA14 LYS 1 HD3 -0.02 0.01 0.02 -0.04 1.68 1.64 2jpmA14 LYS 1 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2jpmA14 LYS 1 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 2jpmA14 LYS 2 H 0.06 0.10 0.09 -0.55 8.42 8.12 2jpmA14 LYS 2 HA 0.17 0.17 0.55 -0.75 4.32 4.46 2jpmA14 LYS 2 HB2 0.06 0.09 0.15 -0.04 1.87 2.14 2jpmA14 LYS 2 HB3 0.12 -0.25 0.08 -0.04 1.79 1.71 2jpmA14 LYS 2 HG2 0.14 0.01 0.16 -0.04 1.46 1.73 2jpmA14 LYS 2 HG3 0.07 0.09 0.06 -0.04 1.46 1.64 2jpmA14 LYS 2 HD2 0.10 -0.20 0.10 -0.04 1.69 1.65 2jpmA14 LYS 2 HD3 0.09 0.07 0.07 -0.04 1.68 1.87 2jpmA14 LYS 2 HE2 0.03 0.04 0.04 -0.04 2.99 3.05 2jpmA14 LYS 2 HE3 0.03 -0.00 0.03 -0.04 2.99 3.01 2jpmA14 TRP 3 H 0.33 0.17 0.20 -0.55 7.97 8.13 2jpmA14 TRP 3 HA 0.06 0.21 0.66 -0.75 4.62 4.80 2jpmA14 TRP 3 HB2 0.05 0.05 0.13 -0.04 3.23 3.42 2jpmA14 TRP 3 HB3 0.05 0.04 -0.01 -0.04 3.23 3.27 2jpmA14 TRP 3 HD1 0.06 -0.00 -0.05 -0.04 7.22 7.19 2jpmA14 TRP 3 HE1 0.06 -0.01 -0.05 -0.04 10.20 10.16 2jpmA14 TRP 3 HE3 0.04 0.02 -0.05 -0.04 7.59 7.57 2jpmA14 TRP 3 HZ2 0.04 -0.12 -0.13 -0.04 7.44 7.18 2jpmA14 TRP 3 HZ3 0.03 0.04 -0.01 -0.04 7.13 7.15 2jpmA14 TRP 3 HH2 0.03 -0.04 -0.01 -0.04 7.19 7.12 2jpmA14 GLY 4 H 0.20 0.07 0.03 -0.55 8.43 8.19 2jpmA14 GLY 4 HA2 0.13 0.13 0.40 -0.51 4.01 4.15 2jpmA14 GLY 4 HA3 0.06 0.09 0.29 -0.51 4.01 3.94 2jpmA14 TRP 5 H 0.18 0.07 -0.47 -0.55 7.97 7.20 2jpmA14 TRP 5 HA -0.27 0.15 0.50 -0.75 4.62 4.25 2jpmA14 TRP 5 HB2 -0.13 -0.02 0.02 -0.04 3.23 3.05 2jpmA14 TRP 5 HB3 -0.09 0.12 -0.02 -0.04 3.23 3.20 2jpmA14 TRP 5 HD1 -0.07 0.09 -0.13 -0.04 7.22 7.07 2jpmA14 TRP 5 HE1 -0.03 0.01 -0.05 -0.04 10.20 10.09 2jpmA14 TRP 5 HE3 -0.27 -0.02 0.01 -0.04 7.59 7.27 2jpmA14 TRP 5 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 2jpmA14 TRP 5 HZ3 -0.07 0.01 -0.00 -0.04 7.13 7.02 2jpmA14 TRP 5 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 2jpmA14 LEU 6 H -0.05 0.16 -0.32 -0.55 8.37 7.61 2jpmA14 LEU 6 HA -0.34 0.11 0.48 -0.75 4.35 3.84 2jpmA14 LEU 6 HB2 -0.56 0.06 0.15 -0.04 1.64 1.25 2jpmA14 LEU 6 HB3 -0.48 -0.04 -0.00 -0.04 1.64 1.07 2jpmA14 LEU 6 HG -0.12 0.02 -0.03 -0.04 1.64 1.46 2jpmA14 LEU 6 HD13 -0.53 0.00 -0.04 -0.04 0.93 0.33 2jpmA14 LEU 6 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.59 2jpmA14 ALA 7 H -0.04 0.36 -0.36 -0.55 8.40 7.81 2jpmA14 ALA 7 HA 0.08 0.01 0.33 -0.75 4.34 4.01 2jpmA14 ALA 7 HB3 0.25 0.04 0.06 -0.04 1.41 1.72 2jpmA14 TRP 8 H 0.05 0.23 -0.64 -0.55 7.97 7.06 2jpmA14 TRP 8 HA -0.14 0.13 0.67 -0.75 4.62 4.52 2jpmA14 TRP 8 HB2 -0.45 0.13 0.05 -0.04 3.23 2.93 2jpmA14 TRP 8 HB3 -0.27 -0.01 0.07 -0.04 3.23 2.98 2jpmA14 TRP 8 HD1 -0.04 -0.15 -0.46 -0.04 7.22 6.54 2jpmA14 TRP 8 HE1 0.03 -0.03 -0.04 -0.04 10.20 10.12 2jpmA14 TRP 8 HE3 -0.03 0.01 0.01 -0.04 7.59 7.53 2jpmA14 TRP 8 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 2jpmA14 TRP 8 HZ3 0.07 -0.01 -0.00 -0.04 7.13 7.15 2jpmA14 TRP 8 HH2 0.05 -0.01 -0.01 -0.04 7.19 7.18 2jpmA14 VAL 9 H -0.18 0.17 -0.42 -0.55 8.24 7.27 2jpmA14 VAL 9 HA -0.21 0.09 0.54 -0.75 4.13 3.79 2jpmA14 VAL 9 HB -0.21 0.10 0.17 -0.04 2.12 2.14 2jpmA14 VAL 9 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.72 2jpmA14 VAL 9 HG23 -0.52 0.03 0.05 -0.04 0.95 0.47 2jpmA14 ASP 10 H -0.07 0.31 -0.20 -0.55 8.40 7.90 2jpmA14 ASP 10 HA -0.00 0.10 0.40 -0.75 4.63 4.37 2jpmA14 ASP 10 HB2 -0.02 0.00 -0.18 -0.04 2.71 2.47 2jpmA14 ASP 10 HB3 0.12 -0.20 0.18 -0.04 2.70 2.75 2jpmA14 PRO 11 HA 0.11 0.06 0.47 -0.51 4.44 4.57 2jpmA14 PRO 11 HB2 0.03 -0.01 0.00 -0.04 2.28 2.26 2jpmA14 PRO 11 HB3 0.08 0.21 0.22 -0.04 2.02 2.49 2jpmA14 PRO 11 HG2 -0.05 -0.07 0.08 -0.04 2.03 1.95 2jpmA14 PRO 11 HG3 -0.06 0.13 0.12 -0.04 2.03 2.19 2jpmA14 PRO 11 HD2 -0.03 0.09 0.04 -0.04 3.68 3.74 2jpmA14 PRO 11 HD3 -0.01 0.24 -0.14 -0.04 3.65 3.69 2jpmA14 ALA 12 H 0.02 0.19 -0.12 -0.55 8.40 7.95 2jpmA14 ALA 12 HA 0.04 0.12 0.39 -0.75 4.34 4.13 2jpmA14 ALA 12 HB3 -0.03 0.04 0.02 -0.04 1.41 1.41 2jpmA14 TYR 13 H 0.17 0.11 -0.30 -0.55 8.29 7.71 2jpmA14 TYR 13 HA 0.04 0.08 0.34 -0.75 4.56 4.26 2jpmA14 TYR 13 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 2jpmA14 TYR 13 HB3 0.02 0.02 0.09 -0.04 2.98 3.07 2jpmA14 TYR 13 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.99 2jpmA14 TYR 13 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2jpmA14 GLU 14 H 0.22 0.34 -0.10 -0.55 8.60 8.51 2jpmA14 GLU 14 HA 0.18 -0.01 0.34 -0.75 4.29 4.04 2jpmA14 GLU 14 HB2 0.14 -0.01 0.07 -0.04 2.09 2.24 2jpmA14 GLU 14 HB3 0.19 0.12 0.08 -0.04 1.99 2.34 2jpmA14 GLU 14 HG2 0.22 0.10 -0.16 -0.04 2.34 2.46 2jpmA14 GLU 14 HG3 0.17 -0.08 -0.02 -0.04 2.34 2.37 2jpmA14 PHE 15 H 0.28 0.33 -0.51 -0.55 8.34 7.89 2jpmA14 PHE 15 HA 0.08 0.01 0.43 -0.75 4.62 4.38 2jpmA14 PHE 15 HB2 0.06 0.11 0.13 -0.04 3.15 3.40 2jpmA14 PHE 15 HB3 0.04 0.08 0.17 -0.04 3.06 3.31 2jpmA14 PHE 15 HD2 0.03 0.02 -0.12 -0.04 7.28 7.16 2jpmA14 PHE 15 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2jpmA14 PHE 15 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 2jpmA14 ILE 16 H 0.20 0.52 -0.20 -0.55 8.25 8.22 2jpmA14 ILE 16 HA 0.06 0.04 0.49 -0.75 4.18 4.03 2jpmA14 ILE 16 HB 0.02 0.10 0.16 -0.04 1.89 2.12 2jpmA14 ILE 16 HG12 0.05 -0.06 0.01 -0.04 1.49 1.44 2jpmA14 ILE 16 HG13 0.17 0.07 0.06 -0.04 1.21 1.47 2jpmA14 ILE 16 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.80 2jpmA14 ILE 16 HD13 -0.07 -0.07 -0.13 -0.04 0.88 0.56 2jpmA14 LYS 17 H 0.08 0.32 -0.13 -0.55 8.42 8.13 2jpmA14 LYS 17 HA -0.04 0.09 0.52 -0.75 4.32 4.14 2jpmA14 LYS 17 HB2 0.06 -0.04 -0.05 -0.04 1.87 1.80 2jpmA14 LYS 17 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2jpmA14 LYS 17 HG2 0.13 -0.00 -0.03 -0.04 1.46 1.52 2jpmA14 LYS 17 HG3 0.23 0.16 -0.02 -0.04 1.46 1.79 2jpmA14 LYS 17 HD2 0.10 -0.01 -0.06 -0.04 1.69 1.69 2jpmA14 LYS 17 HD3 0.31 0.00 -0.07 -0.04 1.68 1.89 2jpmA14 LYS 17 HE2 0.11 -0.02 -0.17 -0.04 2.99 2.87 2jpmA14 LYS 17 HE3 0.08 -0.08 -0.10 -0.04 2.99 2.85 2jpmA14 GLY 18 H -0.05 0.50 -0.25 -0.55 8.43 8.08 2jpmA14 GLY 18 HA2 -0.14 0.05 0.37 -0.51 4.01 3.78 2jpmA14 GLY 18 HA3 -0.40 0.12 0.58 -0.51 4.01 3.80 2jpmA14 PHE 19 H -0.40 0.70 0.00 -0.55 8.34 8.08 2jpmA14 PHE 19 HA 0.04 -0.18 0.40 -0.75 4.62 4.12 2jpmA14 PHE 19 HB2 0.00 -0.30 0.14 -0.04 3.15 2.95 2jpmA14 PHE 19 HB3 0.00 0.28 0.17 -0.04 3.06 3.47 2jpmA14 PHE 19 HD2 -0.02 0.05 -0.33 -0.04 7.28 6.95 2jpmA14 PHE 19 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.29 2jpmA14 PHE 19 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 2jpmA14 GLY 20 H 0.22 -0.39 0.26 -0.55 8.43 7.98 2jpmA14 GLY 20 HA2 0.16 0.05 0.30 -0.51 4.01 4.01 2jpmA14 GLY 20 HA3 0.10 0.38 0.99 -0.51 4.01 4.98 2jpmA14 LYS 21 H 0.12 -0.49 0.23 -0.55 8.42 7.72 2jpmA14 LYS 21 HA 0.06 0.23 0.55 -0.75 4.32 4.40 2jpmA14 LYS 21 HB2 0.06 0.06 -0.01 -0.04 1.87 1.94 2jpmA14 LYS 21 HB3 0.05 0.24 -0.01 -0.04 1.79 2.02 2jpmA14 LYS 21 HG2 0.11 -0.37 0.01 -0.04 1.46 1.16 2jpmA14 LYS 21 HG3 0.06 0.11 -0.12 -0.04 1.46 1.47 2jpmA14 LYS 21 HD2 0.05 0.26 -0.63 -0.04 1.69 1.33 2jpmA14 LYS 21 HD3 0.07 -0.23 -0.57 -0.04 1.68 0.92 2jpmA14 LYS 21 HE2 0.05 -0.03 -0.19 -0.04 2.99 2.79 2jpmA14 LYS 21 HE3 0.05 0.02 -0.13 -0.04 2.99 2.89 2jpmA14 GLY 22 H 0.14 -0.21 0.26 -0.55 8.43 8.07 2jpmA14 GLY 22 HA2 0.16 0.28 0.87 -0.51 4.01 4.80 2jpmA14 GLY 22 HA3 0.31 0.19 0.29 -0.51 4.01 4.29 2jpmA14 ALA 23 H 0.17 -0.03 0.25 -0.55 8.40 8.24 2jpmA14 ALA 23 HA -0.04 0.22 0.49 -0.75 4.34 4.25 2jpmA14 ALA 23 HB3 0.17 0.02 0.20 -0.04 1.41 1.76 2jpmA14 ILE 24 H 0.11 -0.25 0.12 -0.55 8.25 7.68 2jpmA14 ILE 24 HA -0.10 0.26 0.57 -0.75 4.18 4.17 2jpmA14 ILE 24 HB -0.02 0.06 0.07 -0.04 1.89 1.96 2jpmA14 ILE 24 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 2jpmA14 ILE 24 HG13 -0.09 -0.04 0.10 -0.04 1.21 1.14 2jpmA14 ILE 24 HG23 0.09 -0.07 -0.05 -0.04 0.93 0.86 2jpmA14 ILE 24 HD13 -0.32 0.04 -0.02 -0.04 0.88 0.54 2jpmA14 LYS 25 H 0.03 -0.16 -0.37 -0.55 8.42 7.36 2jpmA14 LYS 25 HA -0.00 0.14 0.37 -0.75 4.32 4.07 2jpmA14 LYS 25 HB2 0.03 0.03 -0.12 -0.04 1.87 1.77 2jpmA14 LYS 25 HB3 0.04 -0.06 -0.18 -0.04 1.79 1.55 2jpmA14 LYS 25 HG2 0.03 0.05 -0.13 -0.04 1.46 1.37 2jpmA14 LYS 25 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 2jpmA14 LYS 25 HD2 0.04 0.15 0.02 -0.04 1.69 1.86 2jpmA14 LYS 25 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2jpmA14 LYS 25 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.84 2jpmA14 LYS 25 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 2jpmA14 GLU 26 H -0.08 0.44 -0.22 -0.55 8.60 8.19 2jpmA14 GLU 26 HA -0.08 0.09 0.45 -0.75 4.29 4.00 2jpmA14 GLU 26 HB2 -0.29 -0.02 0.13 -0.04 2.09 1.87 2jpmA14 GLU 26 HB3 -0.26 0.02 0.14 -0.04 1.99 1.85 2jpmA14 GLU 26 HG2 -1.08 -0.06 0.03 -0.04 2.34 1.19 2jpmA14 GLU 26 HG3 -0.35 0.10 -0.03 -0.04 2.34 2.03 2jpmA14 GLY 27 H -0.09 -0.01 -1.02 -0.55 8.43 6.77 2jpmA14 GLY 27 HA2 -0.09 0.18 0.73 -0.51 4.01 4.32 2jpmA14 GLY 27 HA3 -0.10 0.09 0.28 -0.51 4.01 3.78 2jpmA14 ASN 28 H -0.05 0.63 0.12 -0.55 8.53 8.69 2jpmA14 ASN 28 HA -0.02 0.11 0.51 -0.75 4.76 4.60 2jpmA14 ASN 28 HB2 -0.02 0.00 0.09 -0.04 2.88 2.91 2jpmA14 ASN 28 HB3 -0.04 0.04 0.15 -0.04 2.79 2.90 2jpmA14 ASN 28 HD21 -0.03 0.27 0.41 -0.04 7.03 7.64 2jpmA14 ASN 28 HD22 -0.02 -0.03 0.13 -0.04 7.74 7.77 2jpmA14 LYS 29 H -0.02 0.36 -0.13 -0.55 8.42 8.07 2jpmA14 LYS 29 HA -0.02 0.11 0.53 -0.75 4.32 4.19 2jpmA14 LYS 29 HB2 -0.09 -0.02 0.09 -0.04 1.87 1.81 2jpmA14 LYS 29 HB3 -0.04 0.06 0.14 -0.04 1.79 1.91 2jpmA14 LYS 29 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 2jpmA14 LYS 29 HG3 -0.04 -0.02 -0.29 -0.04 1.46 1.08 2jpmA14 LYS 29 HD2 -0.04 -0.03 -0.05 -0.04 1.69 1.52 2jpmA14 LYS 29 HD3 -0.03 -0.05 -0.36 -0.04 1.68 1.19 2jpmA14 LYS 29 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2jpmA14 LYS 29 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 2jpmA14 ASP 30 H 0.04 0.14 -0.71 -0.55 8.40 7.32 2jpmA14 ASP 30 HA 0.45 0.10 0.58 -0.75 4.63 5.01 2jpmA14 ASP 30 HB2 0.02 0.20 0.14 -0.04 2.71 3.03 2jpmA14 ASP 30 HB3 0.08 -0.09 0.17 -0.04 2.70 2.82 2jpmA14 LYS 31 H 0.14 0.24 -0.81 -0.55 8.42 7.45 2jpmA14 LYS 31 HA 0.04 0.06 0.44 -0.75 4.32 4.11 2jpmA14 LYS 31 HB2 0.08 0.15 0.09 -0.04 1.87 2.15 2jpmA14 LYS 31 HB3 0.04 -0.05 0.04 -0.04 1.79 1.79 2jpmA14 LYS 31 HG2 0.02 0.09 0.20 -0.04 1.46 1.73 2jpmA14 LYS 31 HG3 0.01 -0.05 0.10 -0.04 1.46 1.48 2jpmA14 LYS 31 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2jpmA14 LYS 31 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2jpmA14 LYS 31 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2jpmA14 LYS 31 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2jpmA14 TRP 32 H 0.49 0.24 -0.33 -0.55 7.97 7.83 2jpmA14 TRP 32 HA -0.02 0.06 0.31 -0.75 4.62 4.23 2jpmA14 TRP 32 HB2 -0.01 0.00 0.05 -0.04 3.23 3.23 2jpmA14 TRP 32 HB3 -0.01 0.04 0.10 -0.04 3.23 3.31 2jpmA14 TRP 32 HD1 -0.02 -0.17 -0.08 -0.04 7.22 6.91 2jpmA14 TRP 32 HE1 -0.02 -0.02 0.02 -0.04 10.20 10.13 2jpmA14 TRP 32 HE3 -0.01 -0.00 -0.06 -0.04 7.59 7.48 2jpmA14 TRP 32 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 2jpmA14 TRP 32 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 2jpmA14 TRP 32 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 2jpmA14 LYS 33 H -0.30 0.23 -0.65 -0.55 8.42 7.15 2jpmA14 LYS 33 HA -0.86 0.04 0.32 -0.75 4.32 3.07 2jpmA14 LYS 33 HB2 -0.27 0.30 0.13 -0.04 1.87 1.98 2jpmA14 LYS 33 HB3 -0.23 -0.15 -0.04 -0.04 1.79 1.33 2jpmA14 LYS 33 HG2 -0.72 0.00 0.05 -0.04 1.46 0.75 2jpmA14 LYS 33 HG3 -0.26 -0.00 0.05 -0.04 1.46 1.20 2jpmA14 LYS 33 HD2 -0.17 -0.04 -0.00 -0.04 1.69 1.43 2jpmA14 LYS 33 HD3 -0.26 0.02 0.03 -0.04 1.68 1.43 2jpmA14 LYS 33 HE2 -0.13 -0.00 0.01 -0.04 2.99 2.83 2jpmA14 LYS 33 HE3 -0.10 0.00 0.02 -0.04 2.99 2.87 2jpmA14 ASN 34 H -0.10 0.58 -0.43 -0.55 8.53 8.02 2jpmA14 ASN 34 HA -0.05 0.01 0.28 -0.75 4.76 4.25 2jpmA14 ASN 34 HB2 -0.06 0.05 -0.10 -0.04 2.88 2.73 2jpmA14 ASN 34 HB3 -0.10 0.14 0.01 -0.04 2.79 2.79 2jpmA14 ASN 34 HD21 -0.02 0.02 0.05 -0.04 7.03 7.04 2jpmA14 ASN 34 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.66 2jpmA14 ILE 35 H -0.11 -0.01 -0.57 -0.55 8.25 7.02 2jpmA14 ILE 35 HA -0.08 0.15 0.22 -0.75 4.18 3.72 2jpmA14 ILE 35 HB -0.10 0.03 -0.03 -0.04 1.89 1.75 2jpmA14 ILE 35 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2jpmA14 ILE 35 HG13 -0.05 0.03 0.04 -0.04 1.21 1.19 2jpmA14 ILE 35 HG23 -0.06 -0.01 -0.01 -0.04 0.93 0.82 2jpmA14 ILE 35 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.79