============================================================================= 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 11.157 3.808 -3.443 -99.200 -91.000 TRP 16 1.040 -3.613 -0.943 -3.092 -99.200 -91.000 TRP6 16 1.020 -5.708 -1.520 -3.891 -99.200 -91.000 TYR 26 0.840 -6.888 -8.448 -3.817 -99.200 -91.000 TYR 28 0.840 -1.784 -5.630 -0.912 -99.200 -91.000 TYR 33 0.840 -3.033 1.447 5.906 -99.200 -91.000 TRP 35 1.040 -6.291 9.619 4.857 -99.200 -91.000 TRP6 35 1.020 -7.539 11.534 5.264 -99.200 -91.000 TYR 41 0.840 6.062 -2.979 1.414 -99.200 -91.000 HIS 43 0.900 8.901 -4.710 -1.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA8 ALA 1 HA -0.09 -0.05 0.17 -0.75 4.34 3.61 2bdsA8 ALA 1 HB3 -0.05 -0.07 0.12 -0.04 1.41 1.36 2bdsA8 ALA 2 H -0.11 -0.09 0.24 -0.55 8.40 7.89 2bdsA8 ALA 2 HA -0.10 0.04 0.37 -0.75 4.34 3.90 2bdsA8 ALA 2 HB3 -0.10 -0.07 0.21 -0.04 1.41 1.41 2bdsA8 PRO 3 HA -0.20 0.19 0.78 -0.51 4.44 4.69 2bdsA8 PRO 3 HB2 -0.25 -0.01 0.26 -0.04 2.28 2.24 2bdsA8 PRO 3 HB3 -0.13 0.04 0.16 -0.04 2.02 2.05 2bdsA8 PRO 3 HG2 -0.12 -0.02 0.07 -0.04 2.03 1.91 2bdsA8 PRO 3 HG3 -0.09 0.03 0.08 -0.04 2.03 2.01 2bdsA8 PRO 3 HD2 -0.12 0.02 0.18 -0.04 3.68 3.72 2bdsA8 PRO 3 HD3 -0.09 0.17 0.13 -0.04 3.65 3.81 2bdsA8 CYS 4 H -0.18 0.38 -0.80 -0.55 8.50 7.34 2bdsA8 CYS 4 HA -0.42 0.04 0.44 -0.75 4.58 3.89 2bdsA8 CYS 4 HB2 -0.09 -0.04 -0.01 -0.04 2.97 2.79 2bdsA8 CYS 4 HB3 -0.09 0.01 0.00 -0.04 2.97 2.85 2bdsA8 PHE 5 H -0.53 0.07 0.11 -0.55 8.34 7.43 2bdsA8 PHE 5 HA 0.09 0.10 0.19 -0.75 4.62 4.25 2bdsA8 PHE 5 HB2 0.02 -0.05 -0.11 -0.04 3.15 2.97 2bdsA8 PHE 5 HB3 0.05 0.15 -0.05 -0.04 3.06 3.17 2bdsA8 PHE 5 HD2 0.02 -0.06 -0.23 -0.04 7.28 6.96 2bdsA8 PHE 5 HE2 0.00 -0.03 0.06 -0.04 7.38 7.37 2bdsA8 PHE 5 HZ 0.00 -0.06 0.05 -0.04 7.32 7.27 2bdsA8 CYS 6 H 0.18 0.43 0.06 -0.55 8.50 8.63 2bdsA8 CYS 6 HA -0.00 0.16 0.70 -0.75 4.58 4.68 2bdsA8 CYS 6 HB2 -0.69 0.09 0.05 -0.04 2.97 2.37 2bdsA8 CYS 6 HB3 -0.40 -0.07 0.11 -0.04 2.97 2.57 2bdsA8 SER 7 H -0.10 0.08 0.10 -0.55 8.46 8.00 2bdsA8 SER 7 HA -0.01 0.05 0.40 -0.75 4.49 4.18 2bdsA8 SER 7 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 2bdsA8 SER 7 HB3 -0.03 0.04 -0.07 -0.04 3.93 3.82 2bdsA8 GLY 8 H -0.01 0.09 0.13 -0.55 8.43 8.09 2bdsA8 GLY 8 HA2 -0.00 0.09 0.21 -0.51 4.01 3.79 2bdsA8 GLY 8 HA3 -0.02 0.18 0.83 -0.51 4.01 4.49 2bdsA8 LYS 9 H -0.02 0.31 -1.23 -0.55 8.42 6.93 2bdsA8 LYS 9 HA 0.09 0.13 0.88 -0.75 4.32 4.67 2bdsA8 LYS 9 HB2 -0.20 -0.11 0.06 -0.04 1.87 1.58 2bdsA8 LYS 9 HB3 0.32 0.05 0.06 -0.04 1.79 2.18 2bdsA8 LYS 9 HG2 0.11 -0.06 0.01 -0.04 1.46 1.48 2bdsA8 LYS 9 HG3 -0.02 0.03 -0.24 -0.04 1.46 1.19 2bdsA8 LYS 9 HD2 -0.27 0.16 -0.03 -0.04 1.69 1.51 2bdsA8 LYS 9 HD3 -1.03 -0.08 -0.01 -0.04 1.68 0.52 2bdsA8 LYS 9 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 2bdsA8 LYS 9 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.88 2bdsA8 PRO 10 HA 0.06 0.09 0.31 -0.51 4.44 4.40 2bdsA8 PRO 10 HB2 0.08 0.00 0.08 -0.04 2.28 2.40 2bdsA8 PRO 10 HB3 -0.05 0.02 0.09 -0.04 2.02 2.05 2bdsA8 PRO 10 HG2 0.06 0.02 0.03 -0.04 2.03 2.09 2bdsA8 PRO 10 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 2bdsA8 PRO 10 HD2 0.12 0.07 0.17 -0.04 3.68 3.99 2bdsA8 PRO 10 HD3 0.05 0.35 -0.05 -0.04 3.65 3.97 2bdsA8 GLY 11 H 0.19 0.09 0.08 -0.55 8.43 8.24 2bdsA8 GLY 11 HA2 0.16 -0.01 0.35 -0.51 4.01 4.00 2bdsA8 GLY 11 HA3 0.17 0.06 0.52 -0.51 4.01 4.25 2bdsA8 ARG 12 H -0.69 0.24 0.21 -0.55 8.46 7.67 2bdsA8 ARG 12 HA -0.23 0.11 0.09 -0.75 4.34 3.55 2bdsA8 ARG 12 HB2 -0.22 0.17 0.05 -0.04 1.90 1.85 2bdsA8 ARG 12 HB3 -0.22 0.06 -0.29 -0.04 1.80 1.32 2bdsA8 ARG 12 HG2 -0.34 -0.07 -0.16 -0.04 1.67 1.07 2bdsA8 ARG 12 HG3 -1.17 -0.08 -0.04 -0.04 1.67 0.34 2bdsA8 ARG 12 HD2 -0.12 0.06 -0.12 -0.04 3.22 3.00 2bdsA8 ARG 12 HD3 -0.09 -0.05 -0.11 -0.04 3.22 2.93 2bdsA8 GLY 13 H -0.11 0.21 -0.00 -0.55 8.43 7.98 2bdsA8 GLY 13 HA2 0.04 0.04 0.57 -0.51 4.01 4.15 2bdsA8 GLY 13 HA3 0.27 -0.00 0.17 -0.51 4.01 3.94 2bdsA8 ASP 14 H 0.13 0.50 0.15 -0.55 8.40 8.64 2bdsA8 ASP 14 HA 0.03 0.11 0.61 -0.75 4.63 4.63 2bdsA8 ASP 14 HB2 0.44 -0.04 0.19 -0.04 2.71 3.26 2bdsA8 ASP 14 HB3 0.29 -0.03 -0.01 -0.04 2.70 2.91 2bdsA8 LEU 15 H -0.09 -0.03 0.29 -0.55 8.37 8.00 2bdsA8 LEU 15 HA 0.03 0.14 0.88 -0.75 4.35 4.65 2bdsA8 LEU 15 HB2 -0.06 0.01 0.10 -0.04 1.64 1.65 2bdsA8 LEU 15 HB3 -0.11 -0.11 0.29 -0.04 1.64 1.67 2bdsA8 LEU 15 HG -0.09 -0.04 -0.26 -0.04 1.64 1.21 2bdsA8 LEU 15 HD13 -0.00 0.10 -0.06 -0.04 0.93 0.93 2bdsA8 LEU 15 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 2bdsA8 TRP 16 H 0.23 0.66 0.65 -0.55 7.97 8.96 2bdsA8 TRP 16 HA -0.03 0.07 0.83 -0.75 4.62 4.74 2bdsA8 TRP 16 HB2 -0.11 0.10 0.11 -0.04 3.23 3.29 2bdsA8 TRP 16 HB3 -0.06 -0.02 0.07 -0.04 3.23 3.18 2bdsA8 TRP 16 HD1 -0.07 0.10 -0.12 -0.04 7.22 7.10 2bdsA8 TRP 16 HE1 0.32 0.02 -0.06 -0.04 10.20 10.44 2bdsA8 TRP 16 HE3 -0.03 -0.06 0.09 -0.04 7.59 7.54 2bdsA8 TRP 16 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 2bdsA8 TRP 16 HZ3 -0.04 -0.02 0.04 -0.04 7.13 7.06 2bdsA8 TRP 16 HH2 -0.13 -0.00 0.03 -0.04 7.19 7.05 2bdsA8 ILE 17 H 0.26 0.07 0.13 -0.55 8.25 8.16 2bdsA8 ILE 17 HA 0.01 0.16 0.55 -0.75 4.18 4.15 2bdsA8 ILE 17 HB 0.03 0.02 0.10 -0.04 1.89 2.00 2bdsA8 ILE 17 HG12 0.13 -0.02 0.11 -0.04 1.49 1.67 2bdsA8 ILE 17 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 2bdsA8 ILE 17 HG23 -0.04 0.02 0.08 -0.04 0.93 0.94 2bdsA8 ILE 17 HD13 -0.10 0.03 -0.04 -0.04 0.88 0.73 2bdsA8 LEU 18 H -0.05 0.12 0.16 -0.55 8.37 8.06 2bdsA8 LEU 18 HA -0.10 0.02 0.05 -0.75 4.35 3.56 2bdsA8 LEU 18 HB2 -0.17 -0.09 0.25 -0.04 1.64 1.59 2bdsA8 LEU 18 HB3 -0.50 -0.04 0.17 -0.04 1.64 1.23 2bdsA8 LEU 18 HG -0.15 0.09 0.27 -0.04 1.64 1.80 2bdsA8 LEU 18 HD13 -0.05 -0.03 0.08 -0.04 0.93 0.88 2bdsA8 LEU 18 HD23 -0.23 -0.02 0.10 -0.04 0.89 0.70 2bdsA8 ARG 19 H 0.10 0.91 0.23 -0.55 8.46 9.15 2bdsA8 ARG 19 HA 0.10 0.08 0.76 -0.75 4.34 4.53 2bdsA8 ARG 19 HB2 0.16 0.02 -0.10 -0.04 1.90 1.94 2bdsA8 ARG 19 HB3 0.04 0.18 -0.07 -0.04 1.80 1.91 2bdsA8 ARG 19 HG2 0.05 -0.00 0.00 -0.04 1.67 1.68 2bdsA8 ARG 19 HG3 0.12 -0.06 -0.15 -0.04 1.67 1.53 2bdsA8 ARG 19 HD2 0.09 -0.03 0.00 -0.04 3.22 3.24 2bdsA8 ARG 19 HD3 -0.05 0.03 0.01 -0.04 3.22 3.16 2bdsA8 GLY 20 H 0.15 0.19 0.04 -0.55 8.43 8.27 2bdsA8 GLY 20 HA2 0.24 0.02 0.26 -0.51 4.01 4.01 2bdsA8 GLY 20 HA3 0.12 -0.01 0.27 -0.51 4.01 3.88 2bdsA8 THR 21 H 0.09 0.03 -0.49 -0.55 8.28 7.36 2bdsA8 THR 21 HA 0.25 0.16 0.64 -0.75 4.39 4.68 2bdsA8 THR 21 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 2bdsA8 THR 21 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2bdsA8 CYS 22 H 0.00 0.10 0.02 -0.55 8.50 8.08 2bdsA8 CYS 22 HA -0.51 0.15 0.58 -0.75 4.58 4.05 2bdsA8 CYS 22 HB2 -0.23 -0.05 0.01 -0.04 2.97 2.66 2bdsA8 CYS 22 HB3 -0.20 0.08 -0.15 -0.04 2.97 2.66 2bdsA8 PRO 23 HA -0.17 -0.02 0.36 -0.51 4.44 4.09 2bdsA8 PRO 23 HB2 -0.65 0.07 0.05 -0.04 2.28 1.72 2bdsA8 PRO 23 HB3 -0.26 0.02 0.09 -0.04 2.02 1.83 2bdsA8 PRO 23 HG2 -0.88 0.02 0.09 -0.04 2.03 1.22 2bdsA8 PRO 23 HG3 -0.51 0.03 0.09 -0.04 2.03 1.60 2bdsA8 PRO 23 HD2 -1.22 0.07 0.17 -0.04 3.68 2.66 2bdsA8 PRO 23 HD3 -1.09 0.15 0.19 -0.04 3.65 2.86 2bdsA8 GLY 24 H -0.04 0.04 0.18 -0.55 8.43 8.06 2bdsA8 GLY 24 HA2 0.03 0.10 0.43 -0.51 4.01 4.07 2bdsA8 GLY 24 HA3 0.02 0.01 0.36 -0.51 4.01 3.88 2bdsA8 GLY 25 H 0.06 0.14 0.15 -0.55 8.43 8.23 2bdsA8 GLY 25 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 2bdsA8 GLY 25 HA3 0.08 0.03 0.37 -0.51 4.01 3.98 2bdsA8 TYR 26 H 0.18 -0.01 -0.66 -0.55 8.29 7.26 2bdsA8 TYR 26 HA -0.06 0.17 0.71 -0.75 4.56 4.62 2bdsA8 TYR 26 HB2 -0.05 0.39 0.03 -0.04 3.06 3.38 2bdsA8 TYR 26 HB3 -0.24 -0.25 0.14 -0.04 2.98 2.58 2bdsA8 TYR 26 HD2 -0.16 0.05 -0.14 -0.04 7.15 6.85 2bdsA8 TYR 26 HE2 0.04 -0.01 -0.02 -0.04 6.85 6.82 2bdsA8 GLY 27 H -0.12 0.12 0.12 -0.55 8.43 8.01 2bdsA8 GLY 27 HA2 -0.03 0.17 0.63 -0.51 4.01 4.28 2bdsA8 GLY 27 HA3 -0.09 -0.00 0.33 -0.51 4.01 3.74 2bdsA8 TYR 28 H 0.04 -0.06 -0.27 -0.55 8.29 7.45 2bdsA8 TYR 28 HA 0.06 0.16 0.65 -0.75 4.56 4.67 2bdsA8 TYR 28 HB2 0.00 -0.04 -0.09 -0.04 3.06 2.89 2bdsA8 TYR 28 HB3 0.02 0.03 0.07 -0.04 2.98 3.06 2bdsA8 TYR 28 HD2 -0.07 0.06 -0.24 -0.04 7.15 6.86 2bdsA8 TYR 28 HE2 -0.10 0.03 -0.13 -0.04 6.85 6.61 2bdsA8 THR 29 H 0.20 0.26 0.24 -0.55 8.28 8.43 2bdsA8 THR 29 HA 0.09 0.07 0.44 -0.75 4.39 4.24 2bdsA8 THR 29 HB 0.07 -0.05 -0.03 -0.04 4.32 4.27 2bdsA8 THR 29 HG23 0.06 0.03 -0.07 -0.04 1.22 1.20 2bdsA8 SER 30 H 0.13 0.10 0.10 -0.55 8.46 8.24 2bdsA8 SER 30 HA 0.08 0.17 0.80 -0.75 4.49 4.78 2bdsA8 SER 30 HB2 0.14 0.01 -0.05 -0.04 3.95 4.00 2bdsA8 SER 30 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 2bdsA8 ASN 31 H 0.10 0.28 0.19 -0.55 8.53 8.56 2bdsA8 ASN 31 HA -0.03 -0.04 0.90 -0.75 4.76 4.84 2bdsA8 ASN 31 HB2 -0.35 0.09 -0.16 -0.04 2.88 2.42 2bdsA8 ASN 31 HB3 -0.28 -0.04 0.06 -0.04 2.79 2.50 2bdsA8 ASN 31 HD21 -0.00 -0.02 -0.47 -0.04 7.03 6.50 2bdsA8 ASN 31 HD22 0.06 -0.04 -0.17 -0.04 7.74 7.56 2bdsA8 CYS 32 H -0.12 0.45 0.29 -0.55 8.50 8.58 2bdsA8 CYS 32 HA 0.08 0.12 0.94 -0.75 4.58 4.96 2bdsA8 CYS 32 HB2 -0.02 0.01 0.02 -0.04 2.97 2.94 2bdsA8 CYS 32 HB3 -0.10 -0.08 0.12 -0.04 2.97 2.86 2bdsA8 TYR 33 H 0.20 0.16 0.19 -0.55 8.29 8.29 2bdsA8 TYR 33 HA 0.06 0.15 0.80 -0.75 4.56 4.81 2bdsA8 TYR 33 HB2 0.01 -0.03 0.17 -0.04 3.06 3.16 2bdsA8 TYR 33 HB3 0.05 0.01 -0.02 -0.04 2.98 2.98 2bdsA8 TYR 33 HD2 0.03 0.02 -0.10 -0.04 7.15 7.05 2bdsA8 TYR 33 HE2 -0.03 0.08 -0.20 -0.04 6.85 6.66 2bdsA8 LYS 34 H 0.11 0.39 0.16 -0.55 8.42 8.53 2bdsA8 LYS 34 HA 0.14 0.10 0.84 -0.75 4.32 4.65 2bdsA8 LYS 34 HB2 0.07 0.00 0.09 -0.04 1.87 1.99 2bdsA8 LYS 34 HB3 0.08 0.01 0.06 -0.04 1.79 1.90 2bdsA8 LYS 34 HG2 0.04 -0.09 -0.45 -0.04 1.46 0.91 2bdsA8 LYS 34 HG3 0.04 0.04 -0.16 -0.04 1.46 1.34 2bdsA8 LYS 34 HD2 0.07 0.13 -0.06 -0.04 1.69 1.79 2bdsA8 LYS 34 HD3 0.06 -0.12 -0.43 -0.04 1.68 1.15 2bdsA8 LYS 34 HE2 0.04 0.03 -0.08 -0.04 2.99 2.94 2bdsA8 LYS 34 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 2bdsA8 TRP 35 H 0.35 0.08 -0.01 -0.55 7.97 7.83 2bdsA8 TRP 35 HA 0.05 0.02 0.36 -0.75 4.62 4.30 2bdsA8 TRP 35 HB2 0.04 -0.00 0.10 -0.04 3.23 3.33 2bdsA8 TRP 35 HB3 0.03 0.05 -0.08 -0.04 3.23 3.19 2bdsA8 TRP 35 HD1 0.08 0.06 -0.13 -0.04 7.22 7.19 2bdsA8 TRP 35 HE1 0.04 -0.00 -0.13 -0.04 10.20 10.07 2bdsA8 TRP 35 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 2bdsA8 TRP 35 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.40 2bdsA8 TRP 35 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2bdsA8 TRP 35 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 2bdsA8 PRO 36 HA -1.09 0.03 0.32 -0.51 4.44 3.19 2bdsA8 PRO 36 HB2 -0.35 -0.00 0.18 -0.04 2.28 2.07 2bdsA8 PRO 36 HB3 -0.75 0.01 0.15 -0.04 2.02 1.39 2bdsA8 PRO 36 HG2 -0.13 0.02 0.07 -0.04 2.03 1.95 2bdsA8 PRO 36 HG3 -0.15 0.01 0.06 -0.04 2.03 1.91 2bdsA8 PRO 36 HD2 -0.02 0.11 0.27 -0.04 3.68 4.00 2bdsA8 PRO 36 HD3 0.04 0.11 0.09 -0.04 3.65 3.86 2bdsA8 ASN 37 H 0.05 0.36 -0.05 -0.55 8.53 8.34 2bdsA8 ASN 37 HA -0.01 0.03 -0.10 -0.75 4.76 3.93 2bdsA8 ASN 37 HB2 0.01 0.07 -0.14 -0.04 2.88 2.77 2bdsA8 ASN 37 HB3 0.01 0.23 0.17 -0.04 2.79 3.15 2bdsA8 ASN 37 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.82 2bdsA8 ASN 37 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.65 2bdsA8 ILE 38 H 0.06 0.82 0.18 -0.55 8.25 8.77 2bdsA8 ILE 38 HA -0.03 -0.08 0.75 -0.75 4.18 4.06 2bdsA8 ILE 38 HB -0.16 0.01 -0.14 -0.04 1.89 1.56 2bdsA8 ILE 38 HG12 -0.20 -0.16 -0.45 -0.04 1.49 0.63 2bdsA8 ILE 38 HG13 -0.41 0.35 -0.19 -0.04 1.21 0.93 2bdsA8 ILE 38 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.79 2bdsA8 ILE 38 HD13 -1.24 -0.00 -0.30 -0.04 0.88 -0.70 2bdsA8 CYS 39 H -0.06 0.31 0.17 -0.55 8.50 8.37 2bdsA8 CYS 39 HA 0.12 0.23 1.18 -0.75 4.58 5.36 2bdsA8 CYS 39 HB2 0.06 -0.04 -0.06 -0.04 2.97 2.88 2bdsA8 CYS 39 HB3 0.08 0.04 -0.43 -0.04 2.97 2.62 2bdsA8 CYS 40 H 0.22 0.56 0.26 -0.55 8.50 9.00 2bdsA8 CYS 40 HA -0.29 -0.07 0.52 -0.75 4.58 3.99 2bdsA8 CYS 40 HB2 -0.41 -0.01 0.08 -0.04 2.97 2.59 2bdsA8 CYS 40 HB3 -0.84 0.01 0.05 -0.04 2.97 2.15 2bdsA8 TYR 41 H -0.12 0.21 0.57 -0.55 8.29 8.40 2bdsA8 TYR 41 HA 0.08 0.12 0.70 -0.75 4.56 4.71 2bdsA8 TYR 41 HB2 -0.02 -0.14 -0.12 -0.04 3.06 2.74 2bdsA8 TYR 41 HB3 0.03 -0.07 0.03 -0.04 2.98 2.93 2bdsA8 TYR 41 HD2 0.04 0.00 -0.17 -0.04 7.15 6.98 2bdsA8 TYR 41 HE2 0.10 0.03 -0.03 -0.04 6.85 6.91 2bdsA8 PRO 42 HA 0.02 0.01 0.45 -0.51 4.44 4.41 2bdsA8 PRO 42 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 2bdsA8 PRO 42 HB3 0.11 0.01 0.13 -0.04 2.02 2.23 2bdsA8 PRO 42 HG2 0.07 0.11 0.10 -0.04 2.03 2.27 2bdsA8 PRO 42 HG3 0.10 -0.01 0.12 -0.04 2.03 2.20 2bdsA8 PRO 42 HD2 0.25 0.19 0.32 -0.04 3.68 4.39 2bdsA8 PRO 42 HD3 0.19 -0.27 0.49 -0.04 3.65 4.02 2bdsA8 HIS 43 H -0.70 0.11 0.11 -0.55 8.41 7.39 2bdsA8 HIS 43 HA -0.15 0.24 0.66 -0.75 4.63 4.64 2bdsA8 HIS 43 HB2 -0.25 0.02 -0.05 -0.04 3.26 2.95 2bdsA8 HIS 43 HB3 -1.11 0.01 0.12 -0.04 3.20 2.18 2bdsA8 HIS 43 HD2 -0.05 -0.01 0.02 -0.04 6.97 6.89 2bdsA8 HIS 43 HE1 0.19 0.26 0.11 -0.04 7.75 8.27