============================================================================= 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 10.971 3.447 -3.849 -99.200 -91.000 TRP 16 1.040 -3.679 -0.900 -2.951 -99.200 -91.000 TRP6 16 1.020 -5.847 -1.466 -3.532 -99.200 -91.000 TYR 26 0.840 -5.650 -6.396 -5.015 -99.200 -91.000 TYR 28 0.840 -2.288 -5.385 -0.845 -99.200 -91.000 TYR 33 0.840 -3.187 1.600 5.843 -99.200 -91.000 TRP 35 1.040 -6.686 8.555 4.053 -99.200 -91.000 TRP6 35 1.020 -8.467 10.019 4.278 -99.200 -91.000 TYR 41 0.840 6.206 -2.946 1.430 -99.200 -91.000 HIS 43 0.900 7.728 -4.690 -1.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA31 ALA 1 HA -0.09 -0.03 0.19 -0.75 4.34 3.65 2bdsA31 ALA 1 HB3 -0.01 -0.04 0.15 -0.04 1.41 1.46 2bdsA31 ALA 2 H -0.09 -0.26 0.32 -0.55 8.40 7.82 2bdsA31 ALA 2 HA -0.10 0.14 0.56 -0.75 4.34 4.19 2bdsA31 ALA 2 HB3 -0.12 -0.01 0.25 -0.04 1.41 1.49 2bdsA31 PRO 3 HA -0.16 0.15 0.72 -0.51 4.44 4.64 2bdsA31 PRO 3 HB2 -0.19 0.01 0.24 -0.04 2.28 2.29 2bdsA31 PRO 3 HB3 -0.07 0.05 0.15 -0.04 2.02 2.10 2bdsA31 PRO 3 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.87 2bdsA31 PRO 3 HG3 -0.07 0.04 0.09 -0.04 2.03 2.04 2bdsA31 PRO 3 HD2 -0.13 0.03 0.21 -0.04 3.68 3.74 2bdsA31 PRO 3 HD3 -0.09 0.25 0.23 -0.04 3.65 4.00 2bdsA31 CYS 4 H -0.21 0.23 -0.88 -0.55 8.50 7.10 2bdsA31 CYS 4 HA -0.55 0.00 0.32 -0.75 4.58 3.60 2bdsA31 CYS 4 HB2 -0.15 -0.04 0.02 -0.04 2.97 2.75 2bdsA31 CYS 4 HB3 -0.13 0.05 0.05 -0.04 2.97 2.90 2bdsA31 PHE 5 H -1.05 0.06 0.14 -0.55 8.34 6.93 2bdsA31 PHE 5 HA 0.06 0.07 0.02 -0.75 4.62 4.02 2bdsA31 PHE 5 HB2 0.03 -0.00 -0.10 -0.04 3.15 3.03 2bdsA31 PHE 5 HB3 0.05 0.02 -0.01 -0.04 3.06 3.09 2bdsA31 PHE 5 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 2bdsA31 PHE 5 HE2 0.00 -0.01 0.05 -0.04 7.38 7.38 2bdsA31 PHE 5 HZ 0.00 -0.05 0.04 -0.04 7.32 7.26 2bdsA31 CYS 6 H 0.25 0.41 0.07 -0.55 8.50 8.69 2bdsA31 CYS 6 HA 0.03 0.14 0.67 -0.75 4.58 4.67 2bdsA31 CYS 6 HB2 -0.52 0.12 0.00 -0.04 2.97 2.53 2bdsA31 CYS 6 HB3 -0.27 -0.02 -0.03 -0.04 2.97 2.61 2bdsA31 SER 7 H -0.05 0.13 0.08 -0.55 8.46 8.07 2bdsA31 SER 7 HA 0.01 0.08 0.48 -0.75 4.49 4.30 2bdsA31 SER 7 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.93 2bdsA31 SER 7 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 2bdsA31 GLY 8 H -0.00 0.19 0.14 -0.55 8.43 8.22 2bdsA31 GLY 8 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 2bdsA31 GLY 8 HA3 -0.02 0.15 0.63 -0.51 4.01 4.26 2bdsA31 LYS 9 H -0.02 0.19 -0.86 -0.55 8.42 7.17 2bdsA31 LYS 9 HA 0.06 0.19 0.89 -0.75 4.32 4.71 2bdsA31 LYS 9 HB2 -0.28 -0.12 -0.10 -0.04 1.87 1.33 2bdsA31 LYS 9 HB3 0.23 0.15 -0.00 -0.04 1.79 2.13 2bdsA31 LYS 9 HG2 0.11 0.01 -0.02 -0.04 1.46 1.51 2bdsA31 LYS 9 HG3 -0.03 0.07 -0.39 -0.04 1.46 1.07 2bdsA31 LYS 9 HD2 -0.29 0.01 -0.15 -0.04 1.69 1.22 2bdsA31 LYS 9 HD3 -0.77 0.01 -0.07 -0.04 1.68 0.82 2bdsA31 LYS 9 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 2bdsA31 LYS 9 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 2bdsA31 PRO 10 HA 0.03 0.11 0.50 -0.51 4.44 4.57 2bdsA31 PRO 10 HB2 0.02 0.01 0.08 -0.04 2.28 2.36 2bdsA31 PRO 10 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 2bdsA31 PRO 10 HG2 0.03 0.03 0.02 -0.04 2.03 2.07 2bdsA31 PRO 10 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 2bdsA31 PRO 10 HD2 0.09 0.12 0.15 -0.04 3.68 4.00 2bdsA31 PRO 10 HD3 0.04 0.19 -0.07 -0.04 3.65 3.77 2bdsA31 GLY 11 H 0.08 0.10 0.08 -0.55 8.43 8.14 2bdsA31 GLY 11 HA2 0.19 -0.02 0.36 -0.51 4.01 4.02 2bdsA31 GLY 11 HA3 0.32 0.14 0.64 -0.51 4.01 4.60 2bdsA31 ARG 12 H -0.49 0.36 0.13 -0.55 8.46 7.91 2bdsA31 ARG 12 HA -0.18 0.13 0.13 -0.75 4.34 3.67 2bdsA31 ARG 12 HB2 -0.13 0.04 -0.03 -0.04 1.90 1.74 2bdsA31 ARG 12 HB3 -0.34 -0.08 -0.20 -0.04 1.80 1.13 2bdsA31 ARG 12 HG2 -0.36 -0.10 -0.47 -0.04 1.67 0.70 2bdsA31 ARG 12 HG3 -0.21 0.18 0.01 -0.04 1.67 1.61 2bdsA31 ARG 12 HD2 -0.00 -0.06 -0.16 -0.04 3.22 2.95 2bdsA31 ARG 12 HD3 -0.06 0.09 -0.23 -0.04 3.22 2.98 2bdsA31 GLY 13 H -0.21 0.10 -0.24 -0.55 8.43 7.54 2bdsA31 GLY 13 HA2 -0.15 0.11 0.45 -0.51 4.01 3.91 2bdsA31 GLY 13 HA3 0.14 0.02 0.19 -0.51 4.01 3.84 2bdsA31 ASP 14 H 0.09 0.59 0.24 -0.55 8.40 8.77 2bdsA31 ASP 14 HA 0.02 0.07 0.69 -0.75 4.63 4.65 2bdsA31 ASP 14 HB2 0.38 -0.01 0.25 -0.04 2.71 3.29 2bdsA31 ASP 14 HB3 0.29 0.02 0.02 -0.04 2.70 2.99 2bdsA31 LEU 15 H -0.10 -0.19 0.39 -0.55 8.37 7.93 2bdsA31 LEU 15 HA 0.00 0.15 0.90 -0.75 4.35 4.65 2bdsA31 LEU 15 HB2 -0.09 0.00 0.14 -0.04 1.64 1.65 2bdsA31 LEU 15 HB3 -0.14 -0.07 0.24 -0.04 1.64 1.63 2bdsA31 LEU 15 HG -0.12 -0.02 -0.29 -0.04 1.64 1.17 2bdsA31 LEU 15 HD13 -0.03 0.05 0.04 -0.04 0.93 0.95 2bdsA31 LEU 15 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2bdsA31 TRP 16 H 0.12 0.88 0.64 -0.55 7.97 9.07 2bdsA31 TRP 16 HA -0.08 0.08 0.86 -0.75 4.62 4.73 2bdsA31 TRP 16 HB2 -0.15 0.14 -0.02 -0.04 3.23 3.16 2bdsA31 TRP 16 HB3 -0.09 -0.03 0.03 -0.04 3.23 3.09 2bdsA31 TRP 16 HD1 -0.16 0.19 -0.27 -0.04 7.22 6.94 2bdsA31 TRP 16 HE1 0.16 0.00 -0.08 -0.04 10.20 10.24 2bdsA31 TRP 16 HE3 -0.06 -0.08 0.07 -0.04 7.59 7.48 2bdsA31 TRP 16 HZ2 -1.37 -0.01 -0.02 -0.04 7.44 6.00 2bdsA31 TRP 16 HZ3 -0.06 -0.03 0.02 -0.04 7.13 7.02 2bdsA31 TRP 16 HH2 -0.30 -0.04 0.00 -0.04 7.19 6.81 2bdsA31 ILE 17 H 0.26 0.07 0.12 -0.55 8.25 8.16 2bdsA31 ILE 17 HA -0.02 0.17 0.58 -0.75 4.18 4.15 2bdsA31 ILE 17 HB 0.03 0.03 0.05 -0.04 1.89 1.96 2bdsA31 ILE 17 HG12 -0.05 0.02 0.05 -0.04 1.49 1.47 2bdsA31 ILE 17 HG13 0.14 -0.02 0.10 -0.04 1.21 1.39 2bdsA31 ILE 17 HG23 -0.07 0.03 0.10 -0.04 0.93 0.95 2bdsA31 ILE 17 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 2bdsA31 LEU 18 H -0.13 0.12 0.17 -0.55 8.37 7.99 2bdsA31 LEU 18 HA -0.33 -0.05 -0.12 -0.75 4.35 3.09 2bdsA31 LEU 18 HB2 -0.55 -0.08 0.22 -0.04 1.64 1.18 2bdsA31 LEU 18 HB3 -1.39 -0.11 0.18 -0.04 1.64 0.27 2bdsA31 LEU 18 HG -0.29 0.12 0.28 -0.04 1.64 1.70 2bdsA31 LEU 18 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.84 2bdsA31 LEU 18 HD23 -0.40 -0.02 0.10 -0.04 0.89 0.53 2bdsA31 ARG 19 H 0.20 0.85 0.24 -0.55 8.46 9.19 2bdsA31 ARG 19 HA 0.24 0.07 0.75 -0.75 4.34 4.64 2bdsA31 ARG 19 HB2 0.13 0.03 -0.06 -0.04 1.90 1.95 2bdsA31 ARG 19 HB3 0.09 0.19 -0.04 -0.04 1.80 2.00 2bdsA31 ARG 19 HG2 0.18 -0.02 -0.41 -0.04 1.67 1.38 2bdsA31 ARG 19 HG3 0.29 -0.02 -0.21 -0.04 1.67 1.69 2bdsA31 ARG 19 HD2 0.47 -0.07 -0.03 -0.04 3.22 3.55 2bdsA31 ARG 19 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 2bdsA31 GLY 20 H 0.26 0.18 0.06 -0.55 8.43 8.39 2bdsA31 GLY 20 HA2 0.07 0.03 0.29 -0.51 4.01 3.88 2bdsA31 GLY 20 HA3 0.03 -0.01 0.27 -0.51 4.01 3.80 2bdsA31 THR 21 H 0.12 0.05 -0.37 -0.55 8.28 7.53 2bdsA31 THR 21 HA 0.20 0.17 0.63 -0.75 4.39 4.64 2bdsA31 THR 21 HB 0.01 0.14 -0.11 -0.04 4.32 4.32 2bdsA31 THR 21 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 2bdsA31 CYS 22 H 0.14 0.13 0.01 -0.55 8.50 8.24 2bdsA31 CYS 22 HA -0.42 0.10 0.57 -0.75 4.58 4.08 2bdsA31 CYS 22 HB2 -0.22 -0.04 -0.01 -0.04 2.97 2.66 2bdsA31 CYS 22 HB3 -0.13 0.10 -0.13 -0.04 2.97 2.78 2bdsA31 PRO 23 HA -0.02 0.09 0.23 -0.51 4.44 4.22 2bdsA31 PRO 23 HB2 0.11 -0.18 0.03 -0.04 2.28 2.19 2bdsA31 PRO 23 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2bdsA31 PRO 23 HG2 -0.34 0.02 -0.01 -0.04 2.03 1.66 2bdsA31 PRO 23 HG3 -0.31 0.07 0.05 -0.04 2.03 1.80 2bdsA31 PRO 23 HD2 -0.94 0.11 0.12 -0.04 3.68 2.93 2bdsA31 PRO 23 HD3 -0.74 0.19 0.18 -0.04 3.65 3.24 2bdsA31 GLY 24 H 0.05 0.02 0.17 -0.55 8.43 8.12 2bdsA31 GLY 24 HA2 0.05 0.36 0.81 -0.51 4.01 4.72 2bdsA31 GLY 24 HA3 0.03 0.06 0.29 -0.51 4.01 3.89 2bdsA31 GLY 25 H 0.07 0.02 0.15 -0.55 8.43 8.13 2bdsA31 GLY 25 HA2 -0.01 0.11 0.40 -0.51 4.01 4.00 2bdsA31 GLY 25 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 2bdsA31 TYR 26 H 0.17 -0.03 -0.76 -0.55 8.29 7.11 2bdsA31 TYR 26 HA -0.17 0.15 0.44 -0.75 4.56 4.23 2bdsA31 TYR 26 HB2 -0.22 -0.05 -0.14 -0.04 3.06 2.61 2bdsA31 TYR 26 HB3 -1.32 0.05 0.05 -0.04 2.98 1.72 2bdsA31 TYR 26 HD2 -0.04 -0.05 -0.05 -0.04 7.15 6.97 2bdsA31 TYR 26 HE2 0.19 0.01 -0.03 -0.04 6.85 6.98 2bdsA31 GLY 27 H -0.04 0.41 -0.83 -0.55 8.43 7.42 2bdsA31 GLY 27 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 2bdsA31 GLY 27 HA3 -0.05 -0.04 0.26 -0.51 4.01 3.67 2bdsA31 TYR 28 H -0.03 -0.15 -1.05 -0.55 8.29 6.50 2bdsA31 TYR 28 HA 0.06 0.06 0.51 -0.75 4.56 4.43 2bdsA31 TYR 28 HB2 -0.04 0.07 -0.16 -0.04 3.06 2.89 2bdsA31 TYR 28 HB3 -0.00 -0.04 -0.01 -0.04 2.98 2.89 2bdsA31 TYR 28 HD2 -0.10 0.03 -0.16 -0.04 7.15 6.89 2bdsA31 TYR 28 HE2 -0.24 -0.05 -0.13 -0.04 6.85 6.40 2bdsA31 THR 29 H 0.21 0.17 0.20 -0.55 8.28 8.31 2bdsA31 THR 29 HA 0.08 0.09 0.49 -0.75 4.39 4.30 2bdsA31 THR 29 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 2bdsA31 THR 29 HG23 0.06 0.04 -0.08 -0.04 1.22 1.20 2bdsA31 SER 30 H 0.14 0.08 0.13 -0.55 8.46 8.26 2bdsA31 SER 30 HA 0.07 0.15 0.77 -0.75 4.49 4.73 2bdsA31 SER 30 HB2 0.14 0.03 -0.04 -0.04 3.95 4.05 2bdsA31 SER 30 HB3 0.09 0.03 0.04 -0.04 3.93 4.05 2bdsA31 ASN 31 H 0.06 0.30 0.25 -0.55 8.53 8.59 2bdsA31 ASN 31 HA -0.01 -0.11 0.78 -0.75 4.76 4.67 2bdsA31 ASN 31 HB2 -0.37 0.12 -0.04 -0.04 2.88 2.54 2bdsA31 ASN 31 HB3 -0.26 0.03 0.05 -0.04 2.79 2.57 2bdsA31 ASN 31 HD21 0.10 0.09 -0.22 -0.04 7.03 6.96 2bdsA31 ASN 31 HD22 -0.10 -0.01 -0.25 -0.04 7.74 7.34 2bdsA31 CYS 32 H -0.15 0.49 0.34 -0.55 8.50 8.64 2bdsA31 CYS 32 HA 0.04 0.15 1.03 -0.75 4.58 5.04 2bdsA31 CYS 32 HB2 -0.02 0.02 0.01 -0.04 2.97 2.94 2bdsA31 CYS 32 HB3 -0.09 0.01 0.08 -0.04 2.97 2.93 2bdsA31 TYR 33 H 0.17 0.17 0.18 -0.55 8.29 8.26 2bdsA31 TYR 33 HA 0.06 0.15 0.82 -0.75 4.56 4.83 2bdsA31 TYR 33 HB2 -0.00 -0.02 0.17 -0.04 3.06 3.16 2bdsA31 TYR 33 HB3 0.04 -0.01 -0.01 -0.04 2.98 2.96 2bdsA31 TYR 33 HD2 0.02 -0.00 -0.12 -0.04 7.15 7.00 2bdsA31 TYR 33 HE2 -0.03 0.03 -0.37 -0.04 6.85 6.44 2bdsA31 LYS 34 H 0.12 0.39 0.23 -0.55 8.42 8.61 2bdsA31 LYS 34 HA 0.14 0.10 0.83 -0.75 4.32 4.63 2bdsA31 LYS 34 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 2bdsA31 LYS 34 HB3 0.07 0.03 0.12 -0.04 1.79 1.97 2bdsA31 LYS 34 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.46 2bdsA31 LYS 34 HG3 0.07 0.17 -0.34 -0.04 1.46 1.31 2bdsA31 LYS 34 HD2 0.02 -0.06 -0.23 -0.04 1.69 1.38 2bdsA31 LYS 34 HD3 0.03 0.02 -0.10 -0.04 1.68 1.60 2bdsA31 LYS 34 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2bdsA31 LYS 34 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2bdsA31 TRP 35 H 0.36 0.06 -0.01 -0.55 7.97 7.84 2bdsA31 TRP 35 HA 0.05 0.01 0.33 -0.75 4.62 4.26 2bdsA31 TRP 35 HB2 0.04 0.00 0.09 -0.04 3.23 3.33 2bdsA31 TRP 35 HB3 0.03 0.04 -0.05 -0.04 3.23 3.21 2bdsA31 TRP 35 HD1 0.10 0.08 -0.25 -0.04 7.22 7.11 2bdsA31 TRP 35 HE1 0.07 -0.02 -0.62 -0.04 10.20 9.58 2bdsA31 TRP 35 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 2bdsA31 TRP 35 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.44 2bdsA31 TRP 35 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.09 2bdsA31 TRP 35 HH2 0.02 -0.01 0.01 -0.04 7.19 7.16 2bdsA31 PRO 36 HA -1.19 0.02 0.32 -0.51 4.44 3.08 2bdsA31 PRO 36 HB2 -0.46 -0.02 0.20 -0.04 2.28 1.97 2bdsA31 PRO 36 HB3 -0.63 0.02 0.14 -0.04 2.02 1.51 2bdsA31 PRO 36 HG2 -0.15 0.02 0.04 -0.04 2.03 1.90 2bdsA31 PRO 36 HG3 -0.13 0.02 0.08 -0.04 2.03 1.95 2bdsA31 PRO 36 HD2 -0.05 0.12 0.20 -0.04 3.68 3.91 2bdsA31 PRO 36 HD3 0.00 0.11 0.27 -0.04 3.65 3.99 2bdsA31 ASN 37 H -0.03 0.45 0.04 -0.55 8.53 8.44 2bdsA31 ASN 37 HA -0.07 0.03 -0.15 -0.75 4.76 3.81 2bdsA31 ASN 37 HB2 -0.03 0.03 -0.11 -0.04 2.88 2.74 2bdsA31 ASN 37 HB3 -0.03 0.26 0.21 -0.04 2.79 3.19 2bdsA31 ASN 37 HD21 -0.11 -0.05 -0.08 -0.04 7.03 6.75 2bdsA31 ASN 37 HD22 -0.08 -0.02 0.01 -0.04 7.74 7.61 2bdsA31 ILE 38 H 0.05 0.77 0.19 -0.55 8.25 8.72 2bdsA31 ILE 38 HA -0.03 -0.02 0.83 -0.75 4.18 4.20 2bdsA31 ILE 38 HB -0.16 -0.02 -0.07 -0.04 1.89 1.59 2bdsA31 ILE 38 HG12 -0.24 -0.16 -0.53 -0.04 1.49 0.51 2bdsA31 ILE 38 HG13 -0.41 0.45 0.05 -0.04 1.21 1.26 2bdsA31 ILE 38 HG23 0.09 -0.05 -0.13 -0.04 0.93 0.80 2bdsA31 ILE 38 HD13 -1.28 -0.02 -0.27 -0.04 0.88 -0.73 2bdsA31 CYS 39 H -0.08 0.33 0.27 -0.55 8.50 8.47 2bdsA31 CYS 39 HA 0.10 0.29 1.01 -0.75 4.58 5.23 2bdsA31 CYS 39 HB2 0.04 -0.03 -0.14 -0.04 2.97 2.80 2bdsA31 CYS 39 HB3 0.04 0.01 -0.43 -0.04 2.97 2.55 2bdsA31 CYS 40 H 0.12 0.58 0.29 -0.55 8.50 8.93 2bdsA31 CYS 40 HA -0.24 0.03 0.97 -0.75 4.58 4.58 2bdsA31 CYS 40 HB2 -0.57 -0.02 -0.12 -0.04 2.97 2.21 2bdsA31 CYS 40 HB3 -0.86 -0.03 0.07 -0.04 2.97 2.11 2bdsA31 TYR 41 H 0.07 0.19 0.53 -0.55 8.29 8.53 2bdsA31 TYR 41 HA 0.18 0.16 0.43 -0.75 4.56 4.57 2bdsA31 TYR 41 HB2 0.03 -0.12 -0.23 -0.04 3.06 2.70 2bdsA31 TYR 41 HB3 0.08 -0.09 0.07 -0.04 2.98 3.00 2bdsA31 TYR 41 HD2 0.08 -0.19 -0.18 -0.04 7.15 6.82 2bdsA31 TYR 41 HE2 0.14 -0.08 -0.04 -0.04 6.85 6.82 2bdsA31 PRO 42 HA 0.21 0.07 0.36 -0.51 4.44 4.57 2bdsA31 PRO 42 HB2 0.02 0.00 0.09 -0.04 2.28 2.34 2bdsA31 PRO 42 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 2bdsA31 PRO 42 HG2 0.09 0.09 0.10 -0.04 2.03 2.27 2bdsA31 PRO 42 HG3 0.09 0.03 0.14 -0.04 2.03 2.25 2bdsA31 PRO 42 HD2 0.31 0.19 0.20 -0.04 3.68 4.34 2bdsA31 PRO 42 HD3 0.20 -0.13 0.44 -0.04 3.65 4.11 2bdsA31 HIS 43 H 0.09 0.19 -0.01 -0.55 8.41 8.14 2bdsA31 HIS 43 HA -0.05 0.05 0.16 -0.75 4.63 4.04 2bdsA31 HIS 43 HB2 -0.19 -0.04 -0.06 -0.04 3.26 2.93 2bdsA31 HIS 43 HB3 -0.59 0.01 -0.31 -0.04 3.20 2.26 2bdsA31 HIS 43 HD2 -0.09 -0.06 -0.03 -0.04 6.97 6.75 2bdsA31 HIS 43 HE1 0.14 0.11 0.17 -0.04 7.75 8.13