============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 10.715 3.844 -3.185 -99.200 -91.000 TRP 16 1.040 -4.053 -0.585 -2.670 -99.200 -91.000 TRP6 16 1.020 -6.151 -1.071 -3.510 -99.200 -91.000 TYR 26 0.840 -7.633 -7.034 -3.815 -99.200 -91.000 TYR 28 0.840 -1.892 -5.418 -0.779 -99.200 -91.000 TYR 33 0.840 -2.705 1.250 6.051 -99.200 -91.000 TRP 35 1.040 -6.838 8.119 4.778 -99.200 -91.000 TRP6 35 1.020 -8.509 9.589 5.429 -99.200 -91.000 TYR 41 0.840 6.261 -3.156 1.208 -99.200 -91.000 HIS 43 0.900 8.816 -4.840 -2.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA18 ALA 1 HA -0.17 -0.04 0.15 -0.75 4.34 3.53 2bdsA18 ALA 1 HB3 -0.11 -0.04 0.09 -0.04 1.41 1.31 2bdsA18 ALA 2 H -0.11 -0.40 0.29 -0.55 8.40 7.63 2bdsA18 ALA 2 HA -0.10 0.15 0.50 -0.75 4.34 4.14 2bdsA18 ALA 2 HB3 -0.10 -0.08 0.16 -0.04 1.41 1.35 2bdsA18 PRO 3 HA -0.20 0.21 0.80 -0.51 4.44 4.74 2bdsA18 PRO 3 HB2 -0.22 0.01 0.24 -0.04 2.28 2.27 2bdsA18 PRO 3 HB3 -0.12 0.04 0.15 -0.04 2.02 2.05 2bdsA18 PRO 3 HG2 -0.12 -0.01 0.05 -0.04 2.03 1.91 2bdsA18 PRO 3 HG3 -0.08 0.04 0.08 -0.04 2.03 2.03 2bdsA18 PRO 3 HD2 -0.12 0.03 0.18 -0.04 3.68 3.73 2bdsA18 PRO 3 HD3 -0.09 0.22 0.19 -0.04 3.65 3.93 2bdsA18 CYS 4 H -0.20 0.12 -0.57 -0.55 8.50 7.30 2bdsA18 CYS 4 HA -0.56 0.08 0.40 -0.75 4.58 3.74 2bdsA18 CYS 4 HB2 -0.09 0.01 -0.01 -0.04 2.97 2.84 2bdsA18 CYS 4 HB3 -0.10 -0.09 -0.04 -0.04 2.97 2.70 2bdsA18 PHE 5 H -0.33 0.07 0.10 -0.55 8.34 7.62 2bdsA18 PHE 5 HA 0.13 0.10 0.21 -0.75 4.62 4.31 2bdsA18 PHE 5 HB2 0.02 -0.00 -0.07 -0.04 3.15 3.06 2bdsA18 PHE 5 HB3 0.06 0.12 0.03 -0.04 3.06 3.22 2bdsA18 PHE 5 HD2 0.02 -0.13 -0.02 -0.04 7.28 7.11 2bdsA18 PHE 5 HE2 0.00 -0.03 0.08 -0.04 7.38 7.38 2bdsA18 PHE 5 HZ 0.00 -0.04 0.06 -0.04 7.32 7.30 2bdsA18 CYS 6 H 0.11 0.38 0.03 -0.55 8.50 8.47 2bdsA18 CYS 6 HA -0.03 0.19 0.76 -0.75 4.58 4.74 2bdsA18 CYS 6 HB2 -1.10 0.05 -0.07 -0.04 2.97 1.80 2bdsA18 CYS 6 HB3 -0.43 0.00 -0.05 -0.04 2.97 2.45 2bdsA18 SER 7 H -0.10 0.14 0.08 -0.55 8.46 8.03 2bdsA18 SER 7 HA -0.02 0.08 0.46 -0.75 4.49 4.26 2bdsA18 SER 7 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2bdsA18 SER 7 HB3 -0.02 0.03 0.11 -0.04 3.93 4.00 2bdsA18 GLY 8 H -0.01 0.21 0.16 -0.55 8.43 8.24 2bdsA18 GLY 8 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2bdsA18 GLY 8 HA3 -0.02 0.15 0.63 -0.51 4.01 4.27 2bdsA18 LYS 9 H -0.04 0.16 -0.83 -0.55 8.42 7.15 2bdsA18 LYS 9 HA 0.09 0.23 0.85 -0.75 4.32 4.73 2bdsA18 LYS 9 HB2 -0.25 -0.17 -0.05 -0.04 1.87 1.37 2bdsA18 LYS 9 HB3 0.34 0.11 -0.04 -0.04 1.79 2.15 2bdsA18 LYS 9 HG2 0.07 -0.05 -0.09 -0.04 1.46 1.36 2bdsA18 LYS 9 HG3 0.04 0.10 -0.27 -0.04 1.46 1.29 2bdsA18 LYS 9 HD2 -0.07 0.09 -0.22 -0.04 1.69 1.44 2bdsA18 LYS 9 HD3 -0.25 -0.13 -0.47 -0.04 1.68 0.79 2bdsA18 LYS 9 HE2 -0.16 0.02 -0.09 -0.04 2.99 2.72 2bdsA18 LYS 9 HE3 -0.68 -0.07 -0.12 -0.04 2.99 2.08 2bdsA18 PRO 10 HA 0.13 0.10 0.57 -0.51 4.44 4.73 2bdsA18 PRO 10 HB2 0.10 0.04 -0.03 -0.04 2.28 2.35 2bdsA18 PRO 10 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2bdsA18 PRO 10 HG2 0.08 0.03 0.04 -0.04 2.03 2.14 2bdsA18 PRO 10 HG3 0.04 0.03 0.03 -0.04 2.03 2.10 2bdsA18 PRO 10 HD2 0.12 0.08 0.24 -0.04 3.68 4.08 2bdsA18 PRO 10 HD3 0.06 0.29 0.08 -0.04 3.65 4.05 2bdsA18 GLY 11 H 0.36 0.13 0.08 -0.55 8.43 8.46 2bdsA18 GLY 11 HA2 0.15 -0.00 0.32 -0.51 4.01 3.97 2bdsA18 GLY 11 HA3 0.15 0.15 0.83 -0.51 4.01 4.63 2bdsA18 ARG 12 H -0.73 0.22 0.06 -0.55 8.46 7.45 2bdsA18 ARG 12 HA -0.32 0.17 0.03 -0.75 4.34 3.47 2bdsA18 ARG 12 HB2 -0.24 0.16 0.05 -0.04 1.90 1.83 2bdsA18 ARG 12 HB3 -0.26 0.08 -0.29 -0.04 1.80 1.29 2bdsA18 ARG 12 HG2 -0.38 -0.06 -0.16 -0.04 1.67 1.03 2bdsA18 ARG 12 HG3 -1.20 -0.09 -0.03 -0.04 1.67 0.31 2bdsA18 ARG 12 HD2 -0.13 0.01 -0.08 -0.04 3.22 2.98 2bdsA18 ARG 12 HD3 -0.09 -0.03 -0.10 -0.04 3.22 2.96 2bdsA18 GLY 13 H -0.12 0.23 0.03 -0.55 8.43 8.02 2bdsA18 GLY 13 HA2 -0.03 0.12 0.46 -0.51 4.01 4.05 2bdsA18 GLY 13 HA3 0.26 -0.06 0.08 -0.51 4.01 3.78 2bdsA18 ASP 14 H 0.12 0.38 0.08 -0.55 8.40 8.43 2bdsA18 ASP 14 HA -0.00 0.17 0.94 -0.75 4.63 4.99 2bdsA18 ASP 14 HB2 0.30 -0.03 0.28 -0.04 2.71 3.21 2bdsA18 ASP 14 HB3 0.17 -0.01 0.01 -0.04 2.70 2.82 2bdsA18 LEU 15 H -0.09 -0.16 0.23 -0.55 8.37 7.80 2bdsA18 LEU 15 HA 0.03 0.26 0.60 -0.75 4.35 4.48 2bdsA18 LEU 15 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 2bdsA18 LEU 15 HB3 -0.09 -0.02 0.20 -0.04 1.64 1.69 2bdsA18 LEU 15 HG -0.03 -0.01 -0.51 -0.04 1.64 1.05 2bdsA18 LEU 15 HD13 0.01 0.02 -0.26 -0.04 0.93 0.66 2bdsA18 LEU 15 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2bdsA18 TRP 16 H 0.26 0.72 0.57 -0.55 7.97 8.98 2bdsA18 TRP 16 HA -0.04 0.03 0.65 -0.75 4.62 4.51 2bdsA18 TRP 16 HB2 -0.11 0.18 0.21 -0.04 3.23 3.47 2bdsA18 TRP 16 HB3 -0.06 -0.04 -0.05 -0.04 3.23 3.03 2bdsA18 TRP 16 HD1 -0.16 0.23 0.15 -0.04 7.22 7.40 2bdsA18 TRP 16 HE1 0.16 0.03 -0.01 -0.04 10.20 10.33 2bdsA18 TRP 16 HE3 -0.04 -0.03 -0.03 -0.04 7.59 7.45 2bdsA18 TRP 16 HZ2 0.17 0.03 0.01 -0.04 7.44 7.61 2bdsA18 TRP 16 HZ3 -0.05 0.00 0.02 -0.04 7.13 7.06 2bdsA18 TRP 16 HH2 -0.09 -0.01 0.02 -0.04 7.19 7.08 2bdsA18 ILE 17 H -0.06 0.19 0.17 -0.55 8.25 8.01 2bdsA18 ILE 17 HA -0.00 0.04 0.28 -0.75 4.18 3.74 2bdsA18 ILE 17 HB -0.05 0.01 0.05 -0.04 1.89 1.85 2bdsA18 ILE 17 HG12 -0.07 -0.02 0.03 -0.04 1.49 1.38 2bdsA18 ILE 17 HG13 -0.09 0.15 -0.03 -0.04 1.21 1.19 2bdsA18 ILE 17 HG23 -0.04 -0.00 0.05 -0.04 0.93 0.89 2bdsA18 ILE 17 HD13 -0.13 -0.02 0.10 -0.04 0.88 0.79 2bdsA18 LEU 18 H 0.10 -0.01 -0.49 -0.55 8.37 7.42 2bdsA18 LEU 18 HA -0.13 0.33 0.85 -0.75 4.35 4.65 2bdsA18 LEU 18 HB2 0.01 -0.08 0.05 -0.04 1.64 1.57 2bdsA18 LEU 18 HB3 -0.04 -0.02 0.11 -0.04 1.64 1.66 2bdsA18 LEU 18 HG -0.07 0.32 -0.44 -0.04 1.64 1.41 2bdsA18 LEU 18 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2bdsA18 LEU 18 HD23 -0.10 -0.01 0.00 -0.04 0.89 0.74 2bdsA18 ARG 19 H -0.06 0.81 0.19 -0.55 8.46 8.85 2bdsA18 ARG 19 HA 0.05 0.00 0.37 -0.75 4.34 4.00 2bdsA18 ARG 19 HB2 0.18 -0.13 -0.55 -0.04 1.90 1.37 2bdsA18 ARG 19 HB3 0.05 0.04 -0.18 -0.04 1.80 1.67 2bdsA18 ARG 19 HG2 0.02 -0.14 0.17 -0.04 1.67 1.68 2bdsA18 ARG 19 HG3 0.06 0.17 0.31 -0.04 1.67 2.17 2bdsA18 ARG 19 HD2 0.26 -0.03 -0.00 -0.04 3.22 3.41 2bdsA18 ARG 19 HD3 -0.21 0.06 0.03 -0.04 3.22 3.06 2bdsA18 GLY 20 H 0.19 0.05 0.16 -0.55 8.43 8.29 2bdsA18 GLY 20 HA2 0.61 0.22 0.82 -0.51 4.01 5.15 2bdsA18 GLY 20 HA3 0.41 -0.00 0.27 -0.51 4.01 4.18 2bdsA18 THR 21 H 0.10 -0.03 0.14 -0.55 8.28 7.94 2bdsA18 THR 21 HA 0.19 0.19 0.77 -0.75 4.39 4.79 2bdsA18 THR 21 HB -0.02 0.10 -0.02 -0.04 4.32 4.34 2bdsA18 THR 21 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 2bdsA18 CYS 22 H -0.02 0.14 0.04 -0.55 8.50 8.11 2bdsA18 CYS 22 HA -0.70 0.17 0.58 -0.75 4.58 3.88 2bdsA18 CYS 22 HB2 -0.22 -0.04 -0.03 -0.04 2.97 2.64 2bdsA18 CYS 22 HB3 -0.11 0.05 -0.21 -0.04 2.97 2.66 2bdsA18 PRO 23 HA -0.24 0.01 0.30 -0.51 4.44 4.00 2bdsA18 PRO 23 HB2 -0.89 -0.01 0.07 -0.04 2.28 1.41 2bdsA18 PRO 23 HB3 -0.45 0.04 0.08 -0.04 2.02 1.65 2bdsA18 PRO 23 HG2 -1.48 0.04 0.09 -0.04 2.03 0.63 2bdsA18 PRO 23 HG3 -0.84 0.06 0.08 -0.04 2.03 1.30 2bdsA18 PRO 23 HD2 -0.99 0.08 0.13 -0.04 3.68 2.87 2bdsA18 PRO 23 HD3 -1.38 0.18 0.19 -0.04 3.65 2.60 2bdsA18 GLY 24 H -0.07 0.13 0.23 -0.55 8.43 8.18 2bdsA18 GLY 24 HA2 0.01 0.10 0.33 -0.51 4.01 3.93 2bdsA18 GLY 24 HA3 0.04 -0.11 0.40 -0.51 4.01 3.82 2bdsA18 GLY 25 H 0.09 0.10 0.02 -0.55 8.43 8.09 2bdsA18 GLY 25 HA2 0.06 0.21 0.75 -0.51 4.01 4.52 2bdsA18 GLY 25 HA3 0.05 0.01 0.40 -0.51 4.01 3.97 2bdsA18 TYR 26 H 0.20 0.49 -0.43 -0.55 8.29 8.00 2bdsA18 TYR 26 HA -0.06 0.10 0.57 -0.75 4.56 4.41 2bdsA18 TYR 26 HB2 0.01 0.16 0.05 -0.04 3.06 3.24 2bdsA18 TYR 26 HB3 -0.31 -0.02 0.04 -0.04 2.98 2.65 2bdsA18 TYR 26 HD2 0.16 -0.03 -0.09 -0.04 7.15 7.15 2bdsA18 TYR 26 HE2 0.19 -0.02 -0.02 -0.04 6.85 6.96 2bdsA18 GLY 27 H 0.01 0.05 -0.59 -0.55 8.43 7.35 2bdsA18 GLY 27 HA2 -0.05 -0.01 0.24 -0.51 4.01 3.69 2bdsA18 GLY 27 HA3 -0.16 0.21 0.75 -0.51 4.01 4.30 2bdsA18 TYR 28 H -0.12 -0.03 -0.32 -0.55 8.29 7.27 2bdsA18 TYR 28 HA 0.06 0.19 0.54 -0.75 4.56 4.60 2bdsA18 TYR 28 HB2 0.01 -0.05 -0.15 -0.04 3.06 2.83 2bdsA18 TYR 28 HB3 0.05 0.06 -0.01 -0.04 2.98 3.03 2bdsA18 TYR 28 HD2 0.01 0.05 -0.41 -0.04 7.15 6.76 2bdsA18 TYR 28 HE2 0.20 0.05 -0.13 -0.04 6.85 6.93 2bdsA18 THR 29 H 0.23 0.29 0.24 -0.55 8.28 8.49 2bdsA18 THR 29 HA 0.10 0.08 0.46 -0.75 4.39 4.27 2bdsA18 THR 29 HB 0.07 -0.05 -0.02 -0.04 4.32 4.28 2bdsA18 THR 29 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 2bdsA18 SER 30 H 0.16 0.13 0.16 -0.55 8.46 8.36 2bdsA18 SER 30 HA 0.10 0.15 0.81 -0.75 4.49 4.80 2bdsA18 SER 30 HB2 0.15 -0.02 -0.05 -0.04 3.95 4.00 2bdsA18 SER 30 HB3 0.10 0.04 0.04 -0.04 3.93 4.07 2bdsA18 ASN 31 H 0.14 0.30 0.19 -0.55 8.53 8.62 2bdsA18 ASN 31 HA 0.04 -0.06 1.00 -0.75 4.76 4.99 2bdsA18 ASN 31 HB2 -0.42 0.09 -0.19 -0.04 2.88 2.32 2bdsA18 ASN 31 HB3 -0.20 -0.04 -0.02 -0.04 2.79 2.49 2bdsA18 ASN 31 HD21 -0.01 -0.02 -0.25 -0.04 7.03 6.71 2bdsA18 ASN 31 HD22 0.12 0.13 -0.34 -0.04 7.74 7.61 2bdsA18 CYS 32 H -0.09 0.51 0.31 -0.55 8.50 8.69 2bdsA18 CYS 32 HA 0.15 0.17 0.99 -0.75 4.58 5.14 2bdsA18 CYS 32 HB2 0.02 0.04 0.00 -0.04 2.97 2.99 2bdsA18 CYS 32 HB3 -0.02 -0.10 0.12 -0.04 2.97 2.93 2bdsA18 TYR 33 H 0.25 0.18 0.17 -0.55 8.29 8.34 2bdsA18 TYR 33 HA 0.07 0.12 0.89 -0.75 4.56 4.88 2bdsA18 TYR 33 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.12 2bdsA18 TYR 33 HB3 0.06 0.07 0.01 -0.04 2.98 3.08 2bdsA18 TYR 33 HD2 0.03 0.01 -0.14 -0.04 7.15 7.00 2bdsA18 TYR 33 HE2 -0.04 0.04 -0.20 -0.04 6.85 6.61 2bdsA18 LYS 34 H 0.14 0.33 -0.03 -0.55 8.42 8.31 2bdsA18 LYS 34 HA 0.15 0.14 0.79 -0.75 4.32 4.64 2bdsA18 LYS 34 HB2 0.08 -0.09 -0.08 -0.04 1.87 1.74 2bdsA18 LYS 34 HB3 0.09 0.06 0.04 -0.04 1.79 1.94 2bdsA18 LYS 34 HG2 0.07 0.02 -0.07 -0.04 1.46 1.44 2bdsA18 LYS 34 HG3 0.08 0.10 -0.59 -0.04 1.46 1.01 2bdsA18 LYS 34 HD2 0.04 -0.10 -0.24 -0.04 1.69 1.35 2bdsA18 LYS 34 HD3 0.05 0.01 -0.13 -0.04 1.68 1.58 2bdsA18 LYS 34 HE2 0.06 0.01 -0.10 -0.04 2.99 2.92 2bdsA18 LYS 34 HE3 0.05 -0.03 -0.13 -0.04 2.99 2.84 2bdsA18 TRP 35 H 0.35 0.06 -0.06 -0.55 7.97 7.78 2bdsA18 TRP 35 HA 0.06 0.20 0.20 -0.75 4.62 4.33 2bdsA18 TRP 35 HB2 0.05 -0.04 0.11 -0.04 3.23 3.31 2bdsA18 TRP 35 HB3 0.03 0.02 -0.06 -0.04 3.23 3.18 2bdsA18 TRP 35 HD1 0.09 0.20 0.01 -0.04 7.22 7.49 2bdsA18 TRP 35 HE1 0.05 -0.12 -0.26 -0.04 10.20 9.83 2bdsA18 TRP 35 HE3 0.02 0.00 -0.04 -0.04 7.59 7.53 2bdsA18 TRP 35 HZ2 0.02 -0.04 -0.05 -0.04 7.44 7.32 2bdsA18 TRP 35 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2bdsA18 TRP 35 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2bdsA18 PRO 36 HA -1.09 0.01 0.34 -0.51 4.44 3.19 2bdsA18 PRO 36 HB2 -0.31 0.11 0.16 -0.04 2.28 2.20 2bdsA18 PRO 36 HB3 -0.62 -0.03 0.15 -0.04 2.02 1.47 2bdsA18 PRO 36 HG2 -0.12 0.06 0.12 -0.04 2.03 2.05 2bdsA18 PRO 36 HG3 -0.15 -0.02 0.10 -0.04 2.03 1.92 2bdsA18 PRO 36 HD2 -0.01 0.12 0.38 -0.04 3.68 4.13 2bdsA18 PRO 36 HD3 0.02 0.06 0.15 -0.04 3.65 3.83 2bdsA18 ASN 37 H 0.05 0.31 -0.09 -0.55 8.53 8.25 2bdsA18 ASN 37 HA 0.03 0.03 0.36 -0.75 4.76 4.42 2bdsA18 ASN 37 HB2 0.05 0.08 -0.04 -0.04 2.88 2.93 2bdsA18 ASN 37 HB3 0.03 -0.07 0.03 -0.04 2.79 2.74 2bdsA18 ASN 37 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.90 2bdsA18 ASN 37 HD22 0.00 -0.05 -0.16 -0.04 7.74 7.49 2bdsA18 ILE 38 H 0.08 0.45 0.13 -0.55 8.25 8.36 2bdsA18 ILE 38 HA 0.01 -0.25 0.50 -0.75 4.18 3.68 2bdsA18 ILE 38 HB -0.10 0.01 0.04 -0.04 1.89 1.80 2bdsA18 ILE 38 HG12 -0.18 -0.13 -0.40 -0.04 1.49 0.75 2bdsA18 ILE 38 HG13 -0.46 0.32 -0.34 -0.04 1.21 0.69 2bdsA18 ILE 38 HG23 0.11 0.10 -0.42 -0.04 0.93 0.68 2bdsA18 ILE 38 HD13 -0.94 -0.02 -0.36 -0.04 0.88 -0.47 2bdsA18 CYS 39 H -0.05 0.26 0.06 -0.55 8.50 8.22 2bdsA18 CYS 39 HA 0.08 0.42 0.86 -0.75 4.58 5.18 2bdsA18 CYS 39 HB2 0.05 0.00 -0.09 -0.04 2.97 2.89 2bdsA18 CYS 39 HB3 0.06 -0.05 -0.34 -0.04 2.97 2.60 2bdsA18 CYS 40 H 0.10 0.60 0.26 -0.55 8.50 8.92 2bdsA18 CYS 40 HA -0.27 -0.02 0.56 -0.75 4.58 4.10 2bdsA18 CYS 40 HB2 -0.44 0.02 0.04 -0.04 2.97 2.54 2bdsA18 CYS 40 HB3 -1.17 0.03 0.09 -0.04 2.97 1.88 2bdsA18 TYR 41 H 0.06 0.12 0.50 -0.55 8.29 8.41 2bdsA18 TYR 41 HA 0.16 0.12 0.61 -0.75 4.56 4.69 2bdsA18 TYR 41 HB2 0.04 -0.12 0.04 -0.04 3.06 2.98 2bdsA18 TYR 41 HB3 0.08 -0.04 0.03 -0.04 2.98 3.01 2bdsA18 TYR 41 HD2 0.07 -0.03 -0.21 -0.04 7.15 6.94 2bdsA18 TYR 41 HE2 0.11 0.02 -0.24 -0.04 6.85 6.70 2bdsA18 PRO 42 HA 0.05 -0.01 0.40 -0.51 4.44 4.37 2bdsA18 PRO 42 HB2 -0.03 0.06 -0.08 -0.04 2.28 2.19 2bdsA18 PRO 42 HB3 0.10 -0.00 0.11 -0.04 2.02 2.18 2bdsA18 PRO 42 HG2 0.05 0.09 0.07 -0.04 2.03 2.20 2bdsA18 PRO 42 HG3 0.09 -0.01 0.10 -0.04 2.03 2.17 2bdsA18 PRO 42 HD2 0.17 0.19 0.16 -0.04 3.68 4.16 2bdsA18 PRO 42 HD3 0.18 -0.13 0.51 -0.04 3.65 4.17 2bdsA18 HIS 43 H -0.69 0.08 0.08 -0.55 8.41 7.34 2bdsA18 HIS 43 HA -0.17 0.25 0.62 -0.75 4.63 4.57 2bdsA18 HIS 43 HB2 -0.28 0.01 -0.08 -0.04 3.26 2.87 2bdsA18 HIS 43 HB3 -1.21 -0.01 0.13 -0.04 3.20 2.06 2bdsA18 HIS 43 HD2 -0.06 -0.00 0.02 -0.04 6.97 6.88 2bdsA18 HIS 43 HE1 0.19 0.33 0.18 -0.04 7.75 8.40