============================================================================= 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 10.568 3.958 -3.089 -99.200 -91.000 TRP 16 1.040 -3.638 -0.833 -2.721 -99.200 -91.000 TRP6 16 1.020 -5.629 -1.747 -3.453 -99.200 -91.000 TYR 26 0.840 -4.223 -6.424 -4.736 -99.200 -91.000 TYR 28 0.840 -1.936 -5.400 -0.383 -99.200 -91.000 TYR 33 0.840 -2.452 1.891 6.056 -99.200 -91.000 TRP 35 1.040 -6.089 9.619 5.349 -99.200 -91.000 TRP6 35 1.020 -7.388 11.456 5.895 -99.200 -91.000 TYR 41 0.840 6.008 -2.859 0.786 -99.200 -91.000 HIS 43 0.900 8.695 -4.989 -2.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA12 ALA 1 HA -0.06 -0.09 0.16 -0.75 4.34 3.59 2bdsA12 ALA 1 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 2bdsA12 ALA 2 H -0.10 -0.26 0.30 -0.55 8.40 7.80 2bdsA12 ALA 2 HA -0.10 -0.01 0.38 -0.75 4.34 3.86 2bdsA12 ALA 2 HB3 -0.09 -0.16 0.08 -0.04 1.41 1.20 2bdsA12 PRO 3 HA -0.18 0.21 0.82 -0.51 4.44 4.78 2bdsA12 PRO 3 HB2 -0.20 -0.02 0.18 -0.04 2.28 2.20 2bdsA12 PRO 3 HB3 -0.10 0.05 0.18 -0.04 2.02 2.11 2bdsA12 PRO 3 HG2 -0.11 -0.01 0.04 -0.04 2.03 1.90 2bdsA12 PRO 3 HG3 -0.08 0.04 0.07 -0.04 2.03 2.02 2bdsA12 PRO 3 HD2 -0.12 0.03 0.19 -0.04 3.68 3.73 2bdsA12 PRO 3 HD3 -0.09 0.18 0.11 -0.04 3.65 3.81 2bdsA12 CYS 4 H -0.20 0.01 -0.78 -0.55 8.50 6.98 2bdsA12 CYS 4 HA -0.59 0.05 0.44 -0.75 4.58 3.72 2bdsA12 CYS 4 HB2 -0.11 0.03 -0.05 -0.04 2.97 2.80 2bdsA12 CYS 4 HB3 -0.14 -0.07 0.00 -0.04 2.97 2.72 2bdsA12 PHE 5 H -1.04 0.08 0.08 -0.55 8.34 6.90 2bdsA12 PHE 5 HA 0.16 0.07 -0.06 -0.75 4.62 4.04 2bdsA12 PHE 5 HB2 0.01 0.02 -0.09 -0.04 3.15 3.05 2bdsA12 PHE 5 HB3 0.06 0.07 -0.05 -0.04 3.06 3.09 2bdsA12 PHE 5 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2bdsA12 PHE 5 HE2 0.01 -0.03 0.05 -0.04 7.38 7.37 2bdsA12 PHE 5 HZ 0.01 -0.06 0.05 -0.04 7.32 7.27 2bdsA12 CYS 6 H 0.03 0.47 0.09 -0.55 8.50 8.54 2bdsA12 CYS 6 HA -0.11 0.15 0.75 -0.75 4.58 4.62 2bdsA12 CYS 6 HB2 -1.70 0.06 -0.05 -0.04 2.97 1.24 2bdsA12 CYS 6 HB3 -0.52 0.06 -0.07 -0.04 2.97 2.39 2bdsA12 SER 7 H -0.12 0.14 0.10 -0.55 8.46 8.03 2bdsA12 SER 7 HA -0.03 0.07 0.44 -0.75 4.49 4.22 2bdsA12 SER 7 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.91 2bdsA12 SER 7 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2bdsA12 GLY 8 H -0.02 0.16 0.15 -0.55 8.43 8.17 2bdsA12 GLY 8 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2bdsA12 GLY 8 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 2bdsA12 LYS 9 H -0.05 0.13 -1.21 -0.55 8.42 6.74 2bdsA12 LYS 9 HA 0.07 0.19 0.88 -0.75 4.32 4.71 2bdsA12 LYS 9 HB2 -0.23 -0.15 -0.07 -0.04 1.87 1.38 2bdsA12 LYS 9 HB3 0.25 0.12 -0.01 -0.04 1.79 2.12 2bdsA12 LYS 9 HG2 0.12 0.01 -0.05 -0.04 1.46 1.49 2bdsA12 LYS 9 HG3 0.02 0.03 -0.48 -0.04 1.46 0.99 2bdsA12 LYS 9 HD2 -0.17 0.07 -0.11 -0.04 1.69 1.44 2bdsA12 LYS 9 HD3 -0.05 -0.06 -0.06 -0.04 1.68 1.47 2bdsA12 LYS 9 HE2 0.04 0.02 -0.07 -0.04 2.99 2.95 2bdsA12 LYS 9 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2bdsA12 PRO 10 HA 0.05 0.11 0.50 -0.51 4.44 4.59 2bdsA12 PRO 10 HB2 0.06 -0.01 0.11 -0.04 2.28 2.40 2bdsA12 PRO 10 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2bdsA12 PRO 10 HG2 0.06 0.03 0.01 -0.04 2.03 2.09 2bdsA12 PRO 10 HG3 0.01 0.02 0.01 -0.04 2.03 2.04 2bdsA12 PRO 10 HD2 0.10 0.11 0.15 -0.04 3.68 4.00 2bdsA12 PRO 10 HD3 0.04 0.25 -0.05 -0.04 3.65 3.84 2bdsA12 GLY 11 H 0.15 0.10 0.09 -0.55 8.43 8.22 2bdsA12 GLY 11 HA2 0.12 -0.02 0.34 -0.51 4.01 3.94 2bdsA12 GLY 11 HA3 0.19 0.13 0.65 -0.51 4.01 4.48 2bdsA12 ARG 12 H -0.68 0.27 0.15 -0.55 8.46 7.65 2bdsA12 ARG 12 HA -0.10 0.08 0.15 -0.75 4.34 3.72 2bdsA12 ARG 12 HB2 -0.18 0.26 0.10 -0.04 1.90 2.04 2bdsA12 ARG 12 HB3 -0.14 0.05 -0.30 -0.04 1.80 1.37 2bdsA12 ARG 12 HG2 -0.34 -0.09 -0.16 -0.04 1.67 1.04 2bdsA12 ARG 12 HG3 -1.15 -0.05 -0.02 -0.04 1.67 0.41 2bdsA12 ARG 12 HD2 -0.10 0.01 -0.08 -0.04 3.22 3.00 2bdsA12 ARG 12 HD3 -0.08 -0.11 -0.10 -0.04 3.22 2.89 2bdsA12 GLY 13 H -0.09 -0.01 -0.31 -0.55 8.43 7.47 2bdsA12 GLY 13 HA2 -0.05 0.01 0.05 -0.51 4.01 3.52 2bdsA12 GLY 13 HA3 0.08 0.18 0.33 -0.51 4.01 4.08 2bdsA12 ASP 14 H 0.13 0.61 0.22 -0.55 8.40 8.82 2bdsA12 ASP 14 HA -0.01 -0.03 1.00 -0.75 4.63 4.84 2bdsA12 ASP 14 HB2 0.40 0.02 0.19 -0.04 2.71 3.28 2bdsA12 ASP 14 HB3 0.23 -0.04 0.02 -0.04 2.70 2.86 2bdsA12 LEU 15 H -0.14 0.03 0.23 -0.55 8.37 7.95 2bdsA12 LEU 15 HA 0.03 0.19 1.09 -0.75 4.35 4.91 2bdsA12 LEU 15 HB2 -0.06 0.00 0.04 -0.04 1.64 1.59 2bdsA12 LEU 15 HB3 -0.11 -0.07 0.26 -0.04 1.64 1.68 2bdsA12 LEU 15 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 2bdsA12 LEU 15 HD13 -0.01 0.07 -0.18 -0.04 0.93 0.77 2bdsA12 LEU 15 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2bdsA12 TRP 16 H 0.26 0.48 0.41 -0.55 7.97 8.57 2bdsA12 TRP 16 HA -0.08 0.01 0.63 -0.75 4.62 4.43 2bdsA12 TRP 16 HB2 -0.14 0.10 0.07 -0.04 3.23 3.22 2bdsA12 TRP 16 HB3 -0.09 0.02 0.04 -0.04 3.23 3.16 2bdsA12 TRP 16 HD1 -0.17 0.04 -0.14 -0.04 7.22 6.90 2bdsA12 TRP 16 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.15 2bdsA12 TRP 16 HE3 -0.07 -0.01 0.05 -0.04 7.59 7.52 2bdsA12 TRP 16 HZ2 -1.63 0.01 -0.01 -0.04 7.44 5.77 2bdsA12 TRP 16 HZ3 -0.05 -0.01 0.02 -0.04 7.13 7.05 2bdsA12 TRP 16 HH2 -0.20 -0.03 0.01 -0.04 7.19 6.93 2bdsA12 ILE 17 H 0.14 0.07 0.12 -0.55 8.25 8.04 2bdsA12 ILE 17 HA 0.01 0.13 0.50 -0.75 4.18 4.06 2bdsA12 ILE 17 HB 0.02 0.04 0.06 -0.04 1.89 1.97 2bdsA12 ILE 17 HG12 -0.03 0.03 0.04 -0.04 1.49 1.50 2bdsA12 ILE 17 HG13 -0.05 0.04 0.07 -0.04 1.21 1.23 2bdsA12 ILE 17 HG23 -0.04 0.02 0.06 -0.04 0.93 0.93 2bdsA12 ILE 17 HD13 0.07 0.01 0.03 -0.04 0.88 0.95 2bdsA12 LEU 18 H -0.03 0.12 0.03 -0.55 8.37 7.94 2bdsA12 LEU 18 HA -0.08 0.45 0.48 -0.75 4.35 4.44 2bdsA12 LEU 18 HB2 -0.12 -0.03 0.21 -0.04 1.64 1.66 2bdsA12 LEU 18 HB3 -0.28 0.05 0.02 -0.04 1.64 1.40 2bdsA12 LEU 18 HG -0.09 -0.05 0.07 -0.04 1.64 1.52 2bdsA12 LEU 18 HD13 -0.03 0.00 0.05 -0.04 0.93 0.91 2bdsA12 LEU 18 HD23 -0.13 0.00 0.04 -0.04 0.89 0.76 2bdsA12 ARG 19 H 0.06 0.74 0.31 -0.55 8.46 9.03 2bdsA12 ARG 19 HA 0.06 0.13 0.78 -0.75 4.34 4.55 2bdsA12 ARG 19 HB2 0.11 0.05 0.01 -0.04 1.90 2.03 2bdsA12 ARG 19 HB3 0.04 0.12 0.11 -0.04 1.80 2.03 2bdsA12 ARG 19 HG2 0.08 0.05 -0.08 -0.04 1.67 1.69 2bdsA12 ARG 19 HG3 0.12 -0.13 -0.54 -0.04 1.67 1.07 2bdsA12 ARG 19 HD2 0.36 -0.10 -0.05 -0.04 3.22 3.40 2bdsA12 ARG 19 HD3 0.18 0.05 0.00 -0.04 3.22 3.41 2bdsA12 GLY 20 H 0.14 0.15 -0.12 -0.55 8.43 8.05 2bdsA12 GLY 20 HA2 0.24 0.13 0.27 -0.51 4.01 4.14 2bdsA12 GLY 20 HA3 0.13 -0.10 0.33 -0.51 4.01 3.87 2bdsA12 THR 21 H 0.08 0.10 -0.45 -0.55 8.28 7.46 2bdsA12 THR 21 HA 0.20 0.11 0.71 -0.75 4.39 4.66 2bdsA12 THR 21 HB 0.03 0.10 -0.07 -0.04 4.32 4.34 2bdsA12 THR 21 HG23 0.04 0.03 -0.08 -0.04 1.22 1.18 2bdsA12 CYS 22 H -0.01 0.10 0.09 -0.55 8.50 8.13 2bdsA12 CYS 22 HA -0.44 0.13 0.60 -0.75 4.58 4.12 2bdsA12 CYS 22 HB2 -0.24 -0.04 0.07 -0.04 2.97 2.73 2bdsA12 CYS 22 HB3 -0.09 0.11 -0.04 -0.04 2.97 2.91 2bdsA12 PRO 23 HA -0.05 0.13 0.41 -0.51 4.44 4.42 2bdsA12 PRO 23 HB2 0.03 -0.28 0.06 -0.04 2.28 2.06 2bdsA12 PRO 23 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 2bdsA12 PRO 23 HG2 -0.29 -0.00 0.06 -0.04 2.03 1.76 2bdsA12 PRO 23 HG3 -0.19 0.08 0.09 -0.04 2.03 1.97 2bdsA12 PRO 23 HD2 -0.96 0.08 0.21 -0.04 3.68 2.97 2bdsA12 PRO 23 HD3 -0.67 0.23 0.22 -0.04 3.65 3.39 2bdsA12 GLY 24 H 0.01 0.16 0.13 -0.55 8.43 8.19 2bdsA12 GLY 24 HA2 0.02 0.29 0.77 -0.51 4.01 4.58 2bdsA12 GLY 24 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 2bdsA12 GLY 25 H 0.05 0.03 -0.23 -0.55 8.43 7.74 2bdsA12 GLY 25 HA2 -0.01 0.26 0.81 -0.51 4.01 4.56 2bdsA12 GLY 25 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 2bdsA12 TYR 26 H 0.05 0.05 -0.16 -0.55 8.29 7.68 2bdsA12 TYR 26 HA -0.22 0.22 0.64 -0.75 4.56 4.45 2bdsA12 TYR 26 HB2 -0.59 -0.03 0.04 -0.04 3.06 2.44 2bdsA12 TYR 26 HB3 -1.95 0.07 0.04 -0.04 2.98 1.10 2bdsA12 TYR 26 HD2 -0.07 -0.04 -0.06 -0.04 7.15 6.94 2bdsA12 TYR 26 HE2 0.19 0.01 -0.02 -0.04 6.85 6.99 2bdsA12 GLY 27 H -0.07 0.01 -0.63 -0.55 8.43 7.19 2bdsA12 GLY 27 HA2 -0.02 0.04 0.22 -0.51 4.01 3.74 2bdsA12 GLY 27 HA3 -0.06 0.08 0.32 -0.51 4.01 3.84 2bdsA12 TYR 28 H -0.14 -0.18 -0.79 -0.55 8.29 6.63 2bdsA12 TYR 28 HA 0.05 0.10 0.47 -0.75 4.56 4.44 2bdsA12 TYR 28 HB2 -0.03 -0.03 -0.10 -0.04 3.06 2.86 2bdsA12 TYR 28 HB3 0.01 0.09 0.13 -0.04 2.98 3.18 2bdsA12 TYR 28 HD2 -0.08 0.04 -0.24 -0.04 7.15 6.83 2bdsA12 TYR 28 HE2 -0.30 0.01 -0.13 -0.04 6.85 6.39 2bdsA12 THR 29 H 0.19 0.21 0.26 -0.55 8.28 8.39 2bdsA12 THR 29 HA 0.08 0.08 0.49 -0.75 4.39 4.29 2bdsA12 THR 29 HB 0.06 -0.05 -0.00 -0.04 4.32 4.28 2bdsA12 THR 29 HG23 0.06 0.06 -0.06 -0.04 1.22 1.23 2bdsA12 SER 30 H 0.12 0.08 0.19 -0.55 8.46 8.31 2bdsA12 SER 30 HA 0.07 0.17 0.85 -0.75 4.49 4.82 2bdsA12 SER 30 HB2 0.09 0.02 -0.02 -0.04 3.95 4.01 2bdsA12 SER 30 HB3 0.08 0.03 0.05 -0.04 3.93 4.04 2bdsA12 ASN 31 H 0.11 0.26 0.21 -0.55 8.53 8.56 2bdsA12 ASN 31 HA -0.04 -0.10 0.84 -0.75 4.76 4.72 2bdsA12 ASN 31 HB2 -0.43 0.15 -0.10 -0.04 2.88 2.46 2bdsA12 ASN 31 HB3 -0.34 -0.06 0.15 -0.04 2.79 2.50 2bdsA12 ASN 31 HD21 0.07 0.13 -0.35 -0.04 7.03 6.84 2bdsA12 ASN 31 HD22 -0.11 0.03 -0.30 -0.04 7.74 7.33 2bdsA12 CYS 32 H -0.10 0.33 0.41 -0.55 8.50 8.59 2bdsA12 CYS 32 HA 0.11 0.08 0.93 -0.75 4.58 4.95 2bdsA12 CYS 32 HB2 -0.01 -0.05 -0.03 -0.04 2.97 2.84 2bdsA12 CYS 32 HB3 -0.01 -0.12 0.17 -0.04 2.97 2.97 2bdsA12 TYR 33 H 0.19 0.19 0.19 -0.55 8.29 8.31 2bdsA12 TYR 33 HA 0.06 0.03 0.92 -0.75 4.56 4.82 2bdsA12 TYR 33 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 2bdsA12 TYR 33 HB3 0.09 0.03 -0.02 -0.04 2.98 3.04 2bdsA12 TYR 33 HD2 0.03 -0.03 -0.24 -0.04 7.15 6.87 2bdsA12 TYR 33 HE2 -0.03 0.09 -0.12 -0.04 6.85 6.75 2bdsA12 LYS 34 H 0.15 0.32 -0.01 -0.55 8.42 8.32 2bdsA12 LYS 34 HA 0.15 0.13 0.81 -0.75 4.32 4.65 2bdsA12 LYS 34 HB2 0.07 -0.07 -0.13 -0.04 1.87 1.70 2bdsA12 LYS 34 HB3 0.08 0.05 0.01 -0.04 1.79 1.88 2bdsA12 LYS 34 HG2 0.07 0.00 -0.06 -0.04 1.46 1.43 2bdsA12 LYS 34 HG3 0.09 0.17 -0.32 -0.04 1.46 1.35 2bdsA12 LYS 34 HD2 0.04 -0.09 -0.28 -0.04 1.69 1.32 2bdsA12 LYS 34 HD3 0.04 -0.00 -0.16 -0.04 1.68 1.52 2bdsA12 LYS 34 HE2 0.06 -0.01 -0.11 -0.04 2.99 2.89 2bdsA12 LYS 34 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 2bdsA12 TRP 35 H 0.35 0.07 -0.09 -0.55 7.97 7.75 2bdsA12 TRP 35 HA 0.05 0.17 -0.02 -0.75 4.62 4.07 2bdsA12 TRP 35 HB2 0.04 -0.02 0.08 -0.04 3.23 3.29 2bdsA12 TRP 35 HB3 0.03 0.01 -0.08 -0.04 3.23 3.15 2bdsA12 TRP 35 HD1 0.08 0.07 -0.11 -0.04 7.22 7.23 2bdsA12 TRP 35 HE1 0.04 -0.03 0.00 -0.04 10.20 10.17 2bdsA12 TRP 35 HE3 0.02 0.00 -0.05 -0.04 7.59 7.52 2bdsA12 TRP 35 HZ2 0.02 -0.01 0.02 -0.04 7.44 7.42 2bdsA12 TRP 35 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 2bdsA12 TRP 35 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 2bdsA12 PRO 36 HA -1.52 0.03 0.35 -0.51 4.44 2.79 2bdsA12 PRO 36 HB2 -0.39 -0.01 0.00 -0.04 2.28 1.84 2bdsA12 PRO 36 HB3 -0.81 0.01 0.13 -0.04 2.02 1.31 2bdsA12 PRO 36 HG2 -0.17 0.01 0.10 -0.04 2.03 1.93 2bdsA12 PRO 36 HG3 -0.23 0.02 0.09 -0.04 2.03 1.87 2bdsA12 PRO 36 HD2 -0.06 0.10 0.35 -0.04 3.68 4.03 2bdsA12 PRO 36 HD3 -0.03 0.10 0.16 -0.04 3.65 3.85 2bdsA12 ASN 37 H -0.06 0.29 -0.14 -0.55 8.53 8.07 2bdsA12 ASN 37 HA -0.03 -0.06 -0.28 -0.75 4.76 3.64 2bdsA12 ASN 37 HB2 0.01 0.08 -0.07 -0.04 2.88 2.86 2bdsA12 ASN 37 HB3 0.00 0.14 0.15 -0.04 2.79 3.04 2bdsA12 ASN 37 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.91 2bdsA12 ASN 37 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.60 2bdsA12 ILE 38 H 0.06 0.88 0.23 -0.55 8.25 8.87 2bdsA12 ILE 38 HA 0.02 -0.31 0.71 -0.75 4.18 3.84 2bdsA12 ILE 38 HB -0.01 0.03 -0.19 -0.04 1.89 1.69 2bdsA12 ILE 38 HG12 -0.25 -0.17 -0.42 -0.04 1.49 0.60 2bdsA12 ILE 38 HG13 -0.53 0.34 -0.01 -0.04 1.21 0.97 2bdsA12 ILE 38 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.78 2bdsA12 ILE 38 HD13 -0.90 0.00 -0.22 -0.04 0.88 -0.28 2bdsA12 CYS 39 H -0.09 0.18 -0.08 -0.55 8.50 7.96 2bdsA12 CYS 39 HA 0.10 0.17 1.25 -0.75 4.58 5.35 2bdsA12 CYS 39 HB2 0.01 -0.09 -0.03 -0.04 2.97 2.82 2bdsA12 CYS 39 HB3 0.06 0.10 -0.14 -0.04 2.97 2.95 2bdsA12 CYS 40 H 0.20 0.54 0.32 -0.55 8.50 9.01 2bdsA12 CYS 40 HA -0.34 0.00 0.74 -0.75 4.58 4.23 2bdsA12 CYS 40 HB2 -0.59 -0.04 0.06 -0.04 2.97 2.36 2bdsA12 CYS 40 HB3 -0.86 -0.01 0.04 -0.04 2.97 2.11 2bdsA12 TYR 41 H -0.21 0.29 0.52 -0.55 8.29 8.34 2bdsA12 TYR 41 HA 0.07 0.13 0.65 -0.75 4.56 4.66 2bdsA12 TYR 41 HB2 -0.02 -0.14 -0.14 -0.04 3.06 2.72 2bdsA12 TYR 41 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.93 2bdsA12 TYR 41 HD2 0.04 0.02 -0.21 -0.04 7.15 6.97 2bdsA12 TYR 41 HE2 0.13 0.07 -0.18 -0.04 6.85 6.82 2bdsA12 PRO 42 HA 0.02 0.01 0.41 -0.51 4.44 4.37 2bdsA12 PRO 42 HB2 -0.01 0.08 -0.09 -0.04 2.28 2.23 2bdsA12 PRO 42 HB3 0.12 0.01 0.10 -0.04 2.02 2.21 2bdsA12 PRO 42 HG2 0.08 0.07 0.06 -0.04 2.03 2.20 2bdsA12 PRO 42 HG3 0.11 -0.01 0.09 -0.04 2.03 2.17 2bdsA12 PRO 42 HD2 0.29 0.15 0.24 -0.04 3.68 4.31 2bdsA12 PRO 42 HD3 0.21 -0.13 0.45 -0.04 3.65 4.15 2bdsA12 HIS 43 H -0.69 0.16 0.10 -0.55 8.41 7.42 2bdsA12 HIS 43 HA -0.13 0.23 0.61 -0.75 4.63 4.58 2bdsA12 HIS 43 HB2 -0.24 0.02 -0.02 -0.04 3.26 2.98 2bdsA12 HIS 43 HB3 -1.09 0.00 0.19 -0.04 3.20 2.26 2bdsA12 HIS 43 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 2bdsA12 HIS 43 HE1 0.21 0.27 0.16 -0.04 7.75 8.35