============================================================================= 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 11.074 3.022 -3.387 -99.200 -91.000 TRP 16 1.040 -3.648 -0.810 -2.952 -99.200 -91.000 TRP6 16 1.020 -5.765 -1.423 -3.636 -99.200 -91.000 TYR 26 0.840 -5.834 -6.650 -4.907 -99.200 -91.000 TYR 28 0.840 -2.174 -5.444 -0.916 -99.200 -91.000 TYR 33 0.840 -3.135 1.467 5.798 -99.200 -91.000 TRP 35 1.040 -6.669 9.283 4.617 -99.200 -91.000 TRP6 35 1.020 -8.236 10.947 5.002 -99.200 -91.000 TYR 41 0.840 6.262 -2.883 1.443 -99.200 -91.000 HIS 43 0.900 7.944 -4.541 -1.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA24 ALA 1 HA -0.04 -0.06 0.16 -0.75 4.34 3.64 2bdsA24 ALA 1 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 2bdsA24 ALA 2 H -0.08 -0.16 0.24 -0.55 8.40 7.84 2bdsA24 ALA 2 HA -0.10 0.03 0.39 -0.75 4.34 3.91 2bdsA24 ALA 2 HB3 -0.10 -0.13 0.28 -0.04 1.41 1.41 2bdsA24 PRO 3 HA -0.26 0.20 0.72 -0.51 4.44 4.59 2bdsA24 PRO 3 HB2 -0.21 -0.01 0.22 -0.04 2.28 2.23 2bdsA24 PRO 3 HB3 -0.13 0.03 0.16 -0.04 2.02 2.04 2bdsA24 PRO 3 HG2 -0.10 -0.01 0.04 -0.04 2.03 1.92 2bdsA24 PRO 3 HG3 -0.08 0.02 0.07 -0.04 2.03 2.01 2bdsA24 PRO 3 HD2 -0.11 0.03 0.19 -0.04 3.68 3.75 2bdsA24 PRO 3 HD3 -0.09 0.16 0.12 -0.04 3.65 3.80 2bdsA24 CYS 4 H -0.23 0.14 -0.97 -0.55 8.50 6.89 2bdsA24 CYS 4 HA -0.31 0.05 0.53 -0.75 4.58 4.09 2bdsA24 CYS 4 HB2 -0.05 0.02 -0.02 -0.04 2.97 2.88 2bdsA24 CYS 4 HB3 -0.11 -0.10 0.05 -0.04 2.97 2.77 2bdsA24 PHE 5 H -0.24 0.07 0.12 -0.55 8.34 7.74 2bdsA24 PHE 5 HA 0.06 0.12 0.05 -0.75 4.62 4.09 2bdsA24 PHE 5 HB2 0.02 -0.08 -0.07 -0.04 3.15 2.98 2bdsA24 PHE 5 HB3 0.05 0.32 0.05 -0.04 3.06 3.44 2bdsA24 PHE 5 HD2 0.01 -0.10 -0.20 -0.04 7.28 6.95 2bdsA24 PHE 5 HE2 0.00 -0.10 0.07 -0.04 7.38 7.32 2bdsA24 PHE 5 HZ 0.00 -0.09 0.06 -0.04 7.32 7.25 2bdsA24 CYS 6 H 0.21 0.42 0.06 -0.55 8.50 8.65 2bdsA24 CYS 6 HA 0.01 0.18 0.77 -0.75 4.58 4.79 2bdsA24 CYS 6 HB2 -0.74 0.12 0.01 -0.04 2.97 2.31 2bdsA24 CYS 6 HB3 -0.32 -0.08 0.05 -0.04 2.97 2.57 2bdsA24 SER 7 H -0.08 0.12 0.09 -0.55 8.46 8.05 2bdsA24 SER 7 HA -0.01 0.07 0.44 -0.75 4.49 4.23 2bdsA24 SER 7 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 2bdsA24 SER 7 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.01 2bdsA24 GLY 8 H -0.01 0.20 0.20 -0.55 8.43 8.27 2bdsA24 GLY 8 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 2bdsA24 GLY 8 HA3 -0.02 0.07 0.40 -0.51 4.01 3.95 2bdsA24 LYS 9 H -0.02 0.19 -0.95 -0.55 8.42 7.09 2bdsA24 LYS 9 HA 0.08 0.18 0.83 -0.75 4.32 4.66 2bdsA24 LYS 9 HB2 -0.24 -0.17 -0.10 -0.04 1.87 1.31 2bdsA24 LYS 9 HB3 0.19 0.16 -0.04 -0.04 1.79 2.06 2bdsA24 LYS 9 HG2 0.04 0.00 -0.04 -0.04 1.46 1.42 2bdsA24 LYS 9 HG3 -0.06 0.05 -0.33 -0.04 1.46 1.08 2bdsA24 LYS 9 HD2 -0.34 -0.02 -0.11 -0.04 1.69 1.17 2bdsA24 LYS 9 HD3 -1.10 0.02 -0.06 -0.04 1.68 0.49 2bdsA24 LYS 9 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2bdsA24 LYS 9 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 2bdsA24 PRO 10 HA 0.11 0.08 0.30 -0.51 4.44 4.41 2bdsA24 PRO 10 HB2 0.15 0.01 0.08 -0.04 2.28 2.48 2bdsA24 PRO 10 HB3 0.04 0.01 0.11 -0.04 2.02 2.15 2bdsA24 PRO 10 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 2bdsA24 PRO 10 HG3 0.04 0.03 0.04 -0.04 2.03 2.09 2bdsA24 PRO 10 HD2 0.15 0.09 0.16 -0.04 3.68 4.03 2bdsA24 PRO 10 HD3 0.06 0.28 0.08 -0.04 3.65 4.04 2bdsA24 GLY 11 H 0.28 0.05 0.10 -0.55 8.43 8.32 2bdsA24 GLY 11 HA2 0.21 -0.03 0.33 -0.51 4.01 4.01 2bdsA24 GLY 11 HA3 0.40 0.05 0.48 -0.51 4.01 4.43 2bdsA24 ARG 12 H -1.51 0.16 0.19 -0.55 8.46 6.75 2bdsA24 ARG 12 HA -0.47 0.06 -0.12 -0.75 4.34 3.06 2bdsA24 ARG 12 HB2 -0.35 -0.13 -0.03 -0.04 1.90 1.35 2bdsA24 ARG 12 HB3 -0.29 -0.08 -0.29 -0.04 1.80 1.09 2bdsA24 ARG 12 HG2 -0.39 -0.15 -0.30 -0.04 1.67 0.80 2bdsA24 ARG 12 HG3 -0.19 0.06 -0.25 -0.04 1.67 1.25 2bdsA24 ARG 12 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.96 2bdsA24 ARG 12 HD3 -0.10 0.24 -0.08 -0.04 3.22 3.24 2bdsA24 GLY 13 H -0.22 0.26 0.06 -0.55 8.43 7.98 2bdsA24 GLY 13 HA2 -0.18 0.05 0.38 -0.51 4.01 3.74 2bdsA24 GLY 13 HA3 0.17 -0.00 0.11 -0.51 4.01 3.77 2bdsA24 ASP 14 H 0.11 0.72 0.22 -0.55 8.40 8.89 2bdsA24 ASP 14 HA 0.03 -0.00 0.67 -0.75 4.63 4.57 2bdsA24 ASP 14 HB2 0.40 -0.04 0.18 -0.04 2.71 3.21 2bdsA24 ASP 14 HB3 0.31 -0.01 -0.00 -0.04 2.70 2.96 2bdsA24 LEU 15 H -0.10 -0.04 0.32 -0.55 8.37 8.00 2bdsA24 LEU 15 HA 0.02 0.22 1.02 -0.75 4.35 4.85 2bdsA24 LEU 15 HB2 -0.06 0.04 0.13 -0.04 1.64 1.70 2bdsA24 LEU 15 HB3 -0.11 -0.10 0.30 -0.04 1.64 1.69 2bdsA24 LEU 15 HG -0.10 -0.05 -0.18 -0.04 1.64 1.26 2bdsA24 LEU 15 HD13 -0.01 0.08 -0.01 -0.04 0.93 0.95 2bdsA24 LEU 15 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.78 2bdsA24 TRP 16 H 0.18 0.85 0.54 -0.55 7.97 9.00 2bdsA24 TRP 16 HA -0.07 0.08 0.77 -0.75 4.62 4.64 2bdsA24 TRP 16 HB2 -0.16 0.09 0.09 -0.04 3.23 3.21 2bdsA24 TRP 16 HB3 -0.10 0.01 0.03 -0.04 3.23 3.12 2bdsA24 TRP 16 HD1 -0.19 0.18 -0.20 -0.04 7.22 6.97 2bdsA24 TRP 16 HE1 0.11 -0.00 -0.06 -0.04 10.20 10.21 2bdsA24 TRP 16 HE3 -0.08 -0.04 0.06 -0.04 7.59 7.49 2bdsA24 TRP 16 HZ2 -0.88 0.00 0.01 -0.04 7.44 6.53 2bdsA24 TRP 16 HZ3 -0.08 -0.01 0.02 -0.04 7.13 7.02 2bdsA24 TRP 16 HH2 -0.36 -0.01 0.03 -0.04 7.19 6.81 2bdsA24 ILE 17 H 0.22 0.06 0.12 -0.55 8.25 8.10 2bdsA24 ILE 17 HA -0.00 0.17 0.60 -0.75 4.18 4.20 2bdsA24 ILE 17 HB 0.02 0.03 0.05 -0.04 1.89 1.95 2bdsA24 ILE 17 HG12 -0.06 0.03 0.01 -0.04 1.49 1.43 2bdsA24 ILE 17 HG13 0.04 -0.02 0.11 -0.04 1.21 1.30 2bdsA24 ILE 17 HG23 -0.06 0.03 0.12 -0.04 0.93 0.98 2bdsA24 ILE 17 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 2bdsA24 LEU 18 H -0.09 0.11 0.18 -0.55 8.37 8.02 2bdsA24 LEU 18 HA -0.17 -0.03 -0.11 -0.75 4.35 3.29 2bdsA24 LEU 18 HB2 -0.42 -0.08 0.20 -0.04 1.64 1.30 2bdsA24 LEU 18 HB3 -0.78 -0.13 0.15 -0.04 1.64 0.85 2bdsA24 LEU 18 HG -0.20 0.11 0.28 -0.04 1.64 1.79 2bdsA24 LEU 18 HD13 -0.10 -0.04 0.08 -0.04 0.93 0.83 2bdsA24 LEU 18 HD23 -0.32 -0.03 0.10 -0.04 0.89 0.61 2bdsA24 ARG 19 H 0.10 0.80 0.38 -0.55 8.46 9.19 2bdsA24 ARG 19 HA 0.11 0.09 0.82 -0.75 4.34 4.61 2bdsA24 ARG 19 HB2 0.08 0.04 -0.06 -0.04 1.90 1.93 2bdsA24 ARG 19 HB3 0.04 0.12 -0.04 -0.04 1.80 1.88 2bdsA24 ARG 19 HG2 0.10 0.05 -0.25 -0.04 1.67 1.53 2bdsA24 ARG 19 HG3 0.19 -0.08 -0.35 -0.04 1.67 1.39 2bdsA24 ARG 19 HD2 0.33 -0.04 -0.04 -0.04 3.22 3.43 2bdsA24 ARG 19 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.27 2bdsA24 GLY 20 H 0.16 0.17 0.07 -0.55 8.43 8.28 2bdsA24 GLY 20 HA2 0.24 0.07 0.35 -0.51 4.01 4.16 2bdsA24 GLY 20 HA3 0.12 0.00 0.28 -0.51 4.01 3.90 2bdsA24 THR 21 H 0.10 0.06 -0.32 -0.55 8.28 7.58 2bdsA24 THR 21 HA 0.24 0.14 0.57 -0.75 4.39 4.60 2bdsA24 THR 21 HB 0.01 0.10 -0.08 -0.04 4.32 4.31 2bdsA24 THR 21 HG23 -0.04 -0.00 -0.20 -0.04 1.22 0.94 2bdsA24 CYS 22 H 0.05 0.14 0.01 -0.55 8.50 8.15 2bdsA24 CYS 22 HA -0.57 0.13 0.53 -0.75 4.58 3.91 2bdsA24 CYS 22 HB2 -0.25 -0.01 0.02 -0.04 2.97 2.69 2bdsA24 CYS 22 HB3 -0.12 0.03 -0.12 -0.04 2.97 2.72 2bdsA24 PRO 23 HA -0.06 0.07 0.34 -0.51 4.44 4.28 2bdsA24 PRO 23 HB2 0.09 -0.21 0.10 -0.04 2.28 2.23 2bdsA24 PRO 23 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 2bdsA24 PRO 23 HG2 -0.73 0.03 0.11 -0.04 2.03 1.40 2bdsA24 PRO 23 HG3 -0.39 0.10 0.10 -0.04 2.03 1.80 2bdsA24 PRO 23 HD2 -1.03 0.08 0.20 -0.04 3.68 2.89 2bdsA24 PRO 23 HD3 -1.04 0.21 0.21 -0.04 3.65 2.98 2bdsA24 GLY 24 H 0.01 0.18 0.15 -0.55 8.43 8.22 2bdsA24 GLY 24 HA2 0.04 0.17 0.51 -0.51 4.01 4.22 2bdsA24 GLY 24 HA3 0.02 0.05 0.38 -0.51 4.01 3.95 2bdsA24 GLY 25 H 0.08 -0.07 -1.14 -0.55 8.43 6.76 2bdsA24 GLY 25 HA2 0.03 0.25 0.73 -0.51 4.01 4.51 2bdsA24 GLY 25 HA3 0.07 -0.00 0.18 -0.51 4.01 3.75 2bdsA24 TYR 26 H 0.15 0.13 -0.02 -0.55 8.29 8.01 2bdsA24 TYR 26 HA -0.07 0.15 0.60 -0.75 4.56 4.48 2bdsA24 TYR 26 HB2 -0.15 0.05 0.22 -0.04 3.06 3.13 2bdsA24 TYR 26 HB3 -0.67 -0.00 0.00 -0.04 2.98 2.27 2bdsA24 TYR 26 HD2 -0.09 -0.04 -0.06 -0.04 7.15 6.92 2bdsA24 TYR 26 HE2 0.21 0.01 -0.01 -0.04 6.85 7.02 2bdsA24 GLY 27 H -0.03 -0.01 0.10 -0.55 8.43 7.94 2bdsA24 GLY 27 HA2 -0.03 0.06 0.20 -0.51 4.01 3.73 2bdsA24 GLY 27 HA3 -0.09 0.17 0.66 -0.51 4.01 4.24 2bdsA24 TYR 28 H -0.12 -0.17 0.13 -0.55 8.29 7.58 2bdsA24 TYR 28 HA 0.06 0.12 0.57 -0.75 4.56 4.55 2bdsA24 TYR 28 HB2 -0.03 -0.02 -0.05 -0.04 3.06 2.92 2bdsA24 TYR 28 HB3 0.01 0.10 0.09 -0.04 2.98 3.15 2bdsA24 TYR 28 HD2 -0.08 0.07 -0.15 -0.04 7.15 6.95 2bdsA24 TYR 28 HE2 -0.20 -0.00 -0.09 -0.04 6.85 6.51 2bdsA24 THR 29 H 0.22 0.20 0.19 -0.55 8.28 8.35 2bdsA24 THR 29 HA 0.09 0.09 0.47 -0.75 4.39 4.28 2bdsA24 THR 29 HB 0.07 -0.03 -0.03 -0.04 4.32 4.29 2bdsA24 THR 29 HG23 0.06 0.04 -0.08 -0.04 1.22 1.20 2bdsA24 SER 30 H 0.15 0.07 0.10 -0.55 8.46 8.23 2bdsA24 SER 30 HA 0.09 0.18 0.83 -0.75 4.49 4.83 2bdsA24 SER 30 HB2 0.17 0.04 -0.02 -0.04 3.95 4.09 2bdsA24 SER 30 HB3 0.11 0.05 0.05 -0.04 3.93 4.09 2bdsA24 ASN 31 H 0.09 0.31 0.21 -0.55 8.53 8.60 2bdsA24 ASN 31 HA 0.00 -0.05 0.79 -0.75 4.76 4.75 2bdsA24 ASN 31 HB2 -0.32 0.09 -0.15 -0.04 2.88 2.47 2bdsA24 ASN 31 HB3 -0.23 -0.01 0.09 -0.04 2.79 2.59 2bdsA24 ASN 31 HD21 0.09 0.11 -0.30 -0.04 7.03 6.88 2bdsA24 ASN 31 HD22 -0.06 -0.02 -0.29 -0.04 7.74 7.34 2bdsA24 CYS 32 H -0.12 0.46 0.25 -0.55 8.50 8.54 2bdsA24 CYS 32 HA 0.10 0.16 0.99 -0.75 4.58 5.08 2bdsA24 CYS 32 HB2 -0.00 0.02 0.04 -0.04 2.97 2.98 2bdsA24 CYS 32 HB3 -0.07 -0.04 0.10 -0.04 2.97 2.93 2bdsA24 TYR 33 H 0.20 0.19 0.20 -0.55 8.29 8.33 2bdsA24 TYR 33 HA 0.05 0.14 0.94 -0.75 4.56 4.94 2bdsA24 TYR 33 HB2 0.00 -0.02 0.12 -0.04 3.06 3.12 2bdsA24 TYR 33 HB3 0.05 0.02 -0.01 -0.04 2.98 3.01 2bdsA24 TYR 33 HD2 0.02 0.02 -0.16 -0.04 7.15 7.00 2bdsA24 TYR 33 HE2 -0.04 0.00 -0.36 -0.04 6.85 6.42 2bdsA24 LYS 34 H 0.15 0.44 0.11 -0.55 8.42 8.56 2bdsA24 LYS 34 HA 0.14 0.05 0.64 -0.75 4.32 4.39 2bdsA24 LYS 34 HB2 0.09 0.05 0.06 -0.04 1.87 2.03 2bdsA24 LYS 34 HB3 0.07 0.04 -0.11 -0.04 1.79 1.75 2bdsA24 LYS 34 HG2 0.07 0.03 -0.13 -0.04 1.46 1.39 2bdsA24 LYS 34 HG3 0.06 0.02 -0.08 -0.04 1.46 1.42 2bdsA24 LYS 34 HD2 0.04 -0.09 -0.52 -0.04 1.69 1.08 2bdsA24 LYS 34 HD3 0.02 -0.06 -0.18 -0.04 1.68 1.42 2bdsA24 LYS 34 HE2 0.04 0.04 -0.12 -0.04 2.99 2.91 2bdsA24 LYS 34 HE3 0.04 0.01 -0.12 -0.04 2.99 2.88 2bdsA24 TRP 35 H 0.33 0.08 0.05 -0.55 7.97 7.88 2bdsA24 TRP 35 HA 0.05 0.04 0.36 -0.75 4.62 4.31 2bdsA24 TRP 35 HB2 0.03 -0.01 0.12 -0.04 3.23 3.34 2bdsA24 TRP 35 HB3 0.03 0.06 -0.05 -0.04 3.23 3.23 2bdsA24 TRP 35 HD1 0.08 0.09 -0.10 -0.04 7.22 7.25 2bdsA24 TRP 35 HE1 0.05 -0.00 -0.22 -0.04 10.20 9.98 2bdsA24 TRP 35 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 2bdsA24 TRP 35 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.38 2bdsA24 TRP 35 HZ3 0.01 -0.00 -0.00 -0.04 7.13 7.09 2bdsA24 TRP 35 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2bdsA24 PRO 36 HA -0.78 0.03 0.33 -0.51 4.44 3.51 2bdsA24 PRO 36 HB2 -0.31 -0.02 0.23 -0.04 2.28 2.14 2bdsA24 PRO 36 HB3 -0.54 0.02 0.15 -0.04 2.02 1.61 2bdsA24 PRO 36 HG2 -0.09 0.02 0.06 -0.04 2.03 1.98 2bdsA24 PRO 36 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 2bdsA24 PRO 36 HD2 0.00 0.12 0.26 -0.04 3.68 4.02 2bdsA24 PRO 36 HD3 0.06 0.11 0.12 -0.04 3.65 3.90 2bdsA24 ASN 37 H 0.08 0.30 -0.09 -0.55 8.53 8.27 2bdsA24 ASN 37 HA -0.01 0.03 -0.10 -0.75 4.76 3.93 2bdsA24 ASN 37 HB2 0.02 0.07 -0.11 -0.04 2.88 2.82 2bdsA24 ASN 37 HB3 0.01 0.26 0.23 -0.04 2.79 3.24 2bdsA24 ASN 37 HD21 -0.07 -0.05 -0.09 -0.04 7.03 6.78 2bdsA24 ASN 37 HD22 -0.04 -0.09 0.05 -0.04 7.74 7.61 2bdsA24 ILE 38 H 0.05 0.70 0.23 -0.55 8.25 8.69 2bdsA24 ILE 38 HA -0.03 -0.07 0.64 -0.75 4.18 3.96 2bdsA24 ILE 38 HB -0.20 0.04 -0.02 -0.04 1.89 1.66 2bdsA24 ILE 38 HG12 -0.24 -0.15 -0.35 -0.04 1.49 0.71 2bdsA24 ILE 38 HG13 -0.45 0.31 -0.12 -0.04 1.21 0.91 2bdsA24 ILE 38 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.74 2bdsA24 ILE 38 HD13 -1.24 -0.01 -0.25 -0.04 0.88 -0.66 2bdsA24 CYS 39 H -0.08 0.32 0.11 -0.55 8.50 8.30 2bdsA24 CYS 39 HA 0.07 0.32 1.03 -0.75 4.58 5.24 2bdsA24 CYS 39 HB2 0.03 -0.04 0.02 -0.04 2.97 2.94 2bdsA24 CYS 39 HB3 0.07 0.09 -0.24 -0.04 2.97 2.85 2bdsA24 CYS 40 H 0.11 0.63 0.21 -0.55 8.50 8.91 2bdsA24 CYS 40 HA -0.26 -0.09 0.54 -0.75 4.58 4.02 2bdsA24 CYS 40 HB2 -0.58 0.00 0.09 -0.04 2.97 2.44 2bdsA24 CYS 40 HB3 -0.86 -0.05 0.09 -0.04 2.97 2.12 2bdsA24 TYR 41 H 0.06 0.19 0.58 -0.55 8.29 8.56 2bdsA24 TYR 41 HA 0.16 0.17 0.50 -0.75 4.56 4.64 2bdsA24 TYR 41 HB2 0.04 -0.14 -0.18 -0.04 3.06 2.74 2bdsA24 TYR 41 HB3 0.09 -0.11 0.08 -0.04 2.98 3.00 2bdsA24 TYR 41 HD2 0.08 -0.15 -0.19 -0.04 7.15 6.85 2bdsA24 TYR 41 HE2 0.14 -0.09 -0.16 -0.04 6.85 6.70 2bdsA24 PRO 42 HA 0.21 0.08 0.36 -0.51 4.44 4.58 2bdsA24 PRO 42 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 2bdsA24 PRO 42 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2bdsA24 PRO 42 HG2 0.07 0.09 0.09 -0.04 2.03 2.24 2bdsA24 PRO 42 HG3 0.09 0.03 0.13 -0.04 2.03 2.24 2bdsA24 PRO 42 HD2 0.29 0.11 0.06 -0.04 3.68 4.09 2bdsA24 PRO 42 HD3 0.22 -0.14 0.55 -0.04 3.65 4.23 2bdsA24 HIS 43 H 0.06 0.16 -0.03 -0.55 8.41 8.05 2bdsA24 HIS 43 HA -0.07 0.05 0.14 -0.75 4.63 3.99 2bdsA24 HIS 43 HB2 -0.22 -0.04 -0.14 -0.04 3.26 2.82 2bdsA24 HIS 43 HB3 -0.69 -0.01 -0.31 -0.04 3.20 2.15 2bdsA24 HIS 43 HD2 -0.11 -0.02 0.00 -0.04 6.97 6.80 2bdsA24 HIS 43 HE1 0.19 0.09 0.07 -0.04 7.75 8.05