============================================================================= 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 10.673 3.646 -2.815 -99.200 -91.000 TRP 16 1.040 -3.641 -1.009 -3.160 -99.200 -91.000 TRP6 16 1.020 -5.676 -1.643 -4.048 -99.200 -91.000 TYR 26 0.840 -5.083 -7.837 -4.358 -99.200 -91.000 TYR 28 0.840 -1.882 -5.593 -0.911 -99.200 -91.000 TYR 33 0.840 -2.577 1.390 5.711 -99.200 -91.000 TRP 35 1.040 -6.576 11.589 3.508 -99.200 -91.000 TRP6 35 1.020 -8.529 10.382 3.735 -99.200 -91.000 TYR 41 0.840 6.627 -2.985 1.288 -99.200 -91.000 HIS 43 0.900 8.339 -5.145 -1.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA4 ALA 1 HA -0.23 0.18 0.34 -0.75 4.34 3.88 2bdsA4 ALA 1 HB3 -0.37 -0.01 -0.07 -0.04 1.41 0.91 2bdsA4 ALA 2 H -0.13 0.14 0.21 -0.55 8.40 8.08 2bdsA4 ALA 2 HA -0.11 0.06 0.39 -0.75 4.34 3.93 2bdsA4 ALA 2 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.35 2bdsA4 PRO 3 HA -0.16 0.22 0.67 -0.51 4.44 4.66 2bdsA4 PRO 3 HB2 -0.24 0.03 0.26 -0.04 2.28 2.29 2bdsA4 PRO 3 HB3 -0.14 0.01 0.12 -0.04 2.02 1.97 2bdsA4 PRO 3 HG2 -0.15 -0.01 0.10 -0.04 2.03 1.93 2bdsA4 PRO 3 HG3 -0.10 0.02 0.09 -0.04 2.03 2.00 2bdsA4 PRO 3 HD2 -0.13 0.02 0.17 -0.04 3.68 3.70 2bdsA4 PRO 3 HD3 -0.11 0.17 0.15 -0.04 3.65 3.83 2bdsA4 CYS 4 H -0.16 0.91 -0.39 -0.55 8.50 8.32 2bdsA4 CYS 4 HA -0.53 -0.02 0.30 -0.75 4.58 3.58 2bdsA4 CYS 4 HB2 -0.09 -0.07 -0.02 -0.04 2.97 2.75 2bdsA4 CYS 4 HB3 -0.08 0.07 -0.02 -0.04 2.97 2.89 2bdsA4 PHE 5 H -0.54 0.02 0.09 -0.55 8.34 7.36 2bdsA4 PHE 5 HA 0.19 0.11 0.12 -0.75 4.62 4.29 2bdsA4 PHE 5 HB2 0.02 -0.01 -0.07 -0.04 3.15 3.05 2bdsA4 PHE 5 HB3 0.07 0.23 0.04 -0.04 3.06 3.36 2bdsA4 PHE 5 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 2bdsA4 PHE 5 HE2 0.00 -0.03 0.03 -0.04 7.38 7.34 2bdsA4 PHE 5 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 2bdsA4 CYS 6 H 0.05 0.46 0.04 -0.55 8.50 8.50 2bdsA4 CYS 6 HA -0.07 0.17 0.70 -0.75 4.58 4.63 2bdsA4 CYS 6 HB2 -1.43 0.11 -0.11 -0.04 2.97 1.49 2bdsA4 CYS 6 HB3 -0.48 -0.01 0.03 -0.04 2.97 2.47 2bdsA4 SER 7 H -0.12 0.15 0.07 -0.55 8.46 8.01 2bdsA4 SER 7 HA -0.02 0.03 0.39 -0.75 4.49 4.13 2bdsA4 SER 7 HB2 -0.04 0.01 0.18 -0.04 3.95 4.05 2bdsA4 SER 7 HB3 -0.02 0.04 0.02 -0.04 3.93 3.93 2bdsA4 GLY 8 H -0.02 0.16 0.23 -0.55 8.43 8.25 2bdsA4 GLY 8 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 2bdsA4 GLY 8 HA3 -0.01 0.01 0.30 -0.51 4.01 3.80 2bdsA4 LYS 9 H -0.04 0.01 -1.72 -0.55 8.42 6.12 2bdsA4 LYS 9 HA 0.08 0.14 0.69 -0.75 4.32 4.48 2bdsA4 LYS 9 HB2 -0.26 -0.23 -0.11 -0.04 1.87 1.24 2bdsA4 LYS 9 HB3 0.22 0.14 -0.04 -0.04 1.79 2.07 2bdsA4 LYS 9 HG2 0.11 -0.01 -0.01 -0.04 1.46 1.52 2bdsA4 LYS 9 HG3 -0.00 0.11 -0.13 -0.04 1.46 1.40 2bdsA4 LYS 9 HD2 -0.24 -0.09 -0.04 -0.04 1.69 1.27 2bdsA4 LYS 9 HD3 -0.25 0.01 -0.02 -0.04 1.68 1.37 2bdsA4 LYS 9 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.02 2bdsA4 LYS 9 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2bdsA4 PRO 10 HA 0.16 0.10 0.42 -0.51 4.44 4.61 2bdsA4 PRO 10 HB2 0.13 -0.03 0.11 -0.04 2.28 2.45 2bdsA4 PRO 10 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2bdsA4 PRO 10 HG2 0.10 0.01 0.02 -0.04 2.03 2.12 2bdsA4 PRO 10 HG3 0.06 0.03 0.06 -0.04 2.03 2.14 2bdsA4 PRO 10 HD2 0.14 0.05 0.19 -0.04 3.68 4.02 2bdsA4 PRO 10 HD3 0.07 0.42 0.26 -0.04 3.65 4.36 2bdsA4 GLY 11 H 0.21 0.08 0.11 -0.55 8.43 8.29 2bdsA4 GLY 11 HA2 0.10 -0.02 0.34 -0.51 4.01 3.91 2bdsA4 GLY 11 HA3 0.16 0.11 0.65 -0.51 4.01 4.42 2bdsA4 ARG 12 H -1.53 0.23 0.19 -0.55 8.46 6.79 2bdsA4 ARG 12 HA -0.27 0.23 0.22 -0.75 4.34 3.77 2bdsA4 ARG 12 HB2 -0.25 -0.06 -0.00 -0.04 1.90 1.56 2bdsA4 ARG 12 HB3 -0.24 0.08 -0.27 -0.04 1.80 1.33 2bdsA4 ARG 12 HG2 -0.27 -0.05 -0.14 -0.04 1.67 1.17 2bdsA4 ARG 12 HG3 -0.92 -0.01 0.01 -0.04 1.67 0.70 2bdsA4 ARG 12 HD2 -0.12 0.01 -0.10 -0.04 3.22 2.98 2bdsA4 ARG 12 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2bdsA4 GLY 13 H -0.14 0.14 -0.43 -0.55 8.43 7.45 2bdsA4 GLY 13 HA2 -0.04 0.12 0.60 -0.51 4.01 4.18 2bdsA4 GLY 13 HA3 0.23 0.01 0.11 -0.51 4.01 3.84 2bdsA4 ASP 14 H 0.10 0.45 0.27 -0.55 8.40 8.67 2bdsA4 ASP 14 HA -0.05 0.29 0.46 -0.75 4.63 4.58 2bdsA4 ASP 14 HB2 0.36 -0.06 0.23 -0.04 2.71 3.21 2bdsA4 ASP 14 HB3 -0.12 -0.00 -0.07 -0.04 2.70 2.47 2bdsA4 LEU 15 H -0.13 0.23 -0.22 -0.55 8.37 7.70 2bdsA4 LEU 15 HA -0.00 0.14 1.08 -0.75 4.35 4.82 2bdsA4 LEU 15 HB2 -0.08 0.02 0.13 -0.04 1.64 1.67 2bdsA4 LEU 15 HB3 -0.11 -0.36 0.35 -0.04 1.64 1.47 2bdsA4 LEU 15 HG -0.03 0.35 -0.08 -0.04 1.64 1.84 2bdsA4 LEU 15 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 2bdsA4 LEU 15 HD23 -0.07 -0.04 -0.05 -0.04 0.89 0.69 2bdsA4 TRP 16 H 0.21 0.40 0.47 -0.55 7.97 8.51 2bdsA4 TRP 16 HA -0.09 0.01 0.57 -0.75 4.62 4.35 2bdsA4 TRP 16 HB2 -0.18 0.09 0.07 -0.04 3.23 3.17 2bdsA4 TRP 16 HB3 -0.12 -0.02 0.05 -0.04 3.23 3.10 2bdsA4 TRP 16 HD1 -0.18 0.25 0.02 -0.04 7.22 7.26 2bdsA4 TRP 16 HE1 0.14 -0.02 -0.00 -0.04 10.20 10.27 2bdsA4 TRP 16 HE3 -0.09 -0.05 0.07 -0.04 7.59 7.48 2bdsA4 TRP 16 HZ2 -0.44 -0.02 0.01 -0.04 7.44 6.96 2bdsA4 TRP 16 HZ3 -0.08 -0.02 0.02 -0.04 7.13 7.01 2bdsA4 TRP 16 HH2 -0.21 -0.02 0.02 -0.04 7.19 6.94 2bdsA4 ILE 17 H 0.22 0.05 0.12 -0.55 8.25 8.08 2bdsA4 ILE 17 HA -0.05 0.19 0.60 -0.75 4.18 4.17 2bdsA4 ILE 17 HB -0.02 0.01 0.09 -0.04 1.89 1.93 2bdsA4 ILE 17 HG12 0.07 -0.04 0.12 -0.04 1.49 1.60 2bdsA4 ILE 17 HG13 -0.03 0.02 0.06 -0.04 1.21 1.21 2bdsA4 ILE 17 HG23 -0.08 0.03 0.12 -0.04 0.93 0.96 2bdsA4 ILE 17 HD13 -0.14 0.04 -0.03 -0.04 0.88 0.71 2bdsA4 LEU 18 H -0.14 0.12 0.15 -0.55 8.37 7.96 2bdsA4 LEU 18 HA -0.34 -0.03 -0.19 -0.75 4.35 3.03 2bdsA4 LEU 18 HB2 -0.51 -0.07 0.18 -0.04 1.64 1.20 2bdsA4 LEU 18 HB3 -0.80 -0.00 0.17 -0.04 1.64 0.97 2bdsA4 LEU 18 HG -0.21 0.04 0.24 -0.04 1.64 1.67 2bdsA4 LEU 18 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.80 2bdsA4 LEU 18 HD23 -0.21 -0.01 0.10 -0.04 0.89 0.73 2bdsA4 ARG 19 H -0.03 0.81 0.28 -0.55 8.46 8.98 2bdsA4 ARG 19 HA 0.03 0.08 0.83 -0.75 4.34 4.52 2bdsA4 ARG 19 HB2 -0.02 0.06 -0.00 -0.04 1.90 1.89 2bdsA4 ARG 19 HB3 -0.01 0.03 0.03 -0.04 1.80 1.80 2bdsA4 ARG 19 HG2 0.05 -0.03 -0.83 -0.04 1.67 0.82 2bdsA4 ARG 19 HG3 0.16 0.07 -0.31 -0.04 1.67 1.55 2bdsA4 ARG 19 HD2 0.37 -0.09 -0.05 -0.04 3.22 3.41 2bdsA4 ARG 19 HD3 0.05 0.06 -0.02 -0.04 3.22 3.26 2bdsA4 GLY 20 H 0.12 0.17 0.02 -0.55 8.43 8.19 2bdsA4 GLY 20 HA2 0.25 0.05 0.29 -0.51 4.01 4.09 2bdsA4 GLY 20 HA3 0.15 -0.01 0.27 -0.51 4.01 3.92 2bdsA4 THR 21 H 0.06 0.00 -0.58 -0.55 8.28 7.21 2bdsA4 THR 21 HA 0.19 0.18 0.72 -0.75 4.39 4.73 2bdsA4 THR 21 HB 0.00 0.10 -0.10 -0.04 4.32 4.28 2bdsA4 THR 21 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 2bdsA4 CYS 22 H -0.01 0.14 0.02 -0.55 8.50 8.10 2bdsA4 CYS 22 HA -0.59 0.17 0.65 -0.75 4.58 4.05 2bdsA4 CYS 22 HB2 -0.26 -0.01 -0.02 -0.04 2.97 2.64 2bdsA4 CYS 22 HB3 -0.12 0.04 -0.18 -0.04 2.97 2.67 2bdsA4 PRO 23 HA -0.12 0.02 0.29 -0.51 4.44 4.11 2bdsA4 PRO 23 HB2 -0.04 -0.10 0.10 -0.04 2.28 2.21 2bdsA4 PRO 23 HB3 -0.10 0.06 0.10 -0.04 2.02 2.03 2bdsA4 PRO 23 HG2 -0.79 0.03 0.08 -0.04 2.03 1.31 2bdsA4 PRO 23 HG3 -0.69 0.07 0.09 -0.04 2.03 1.46 2bdsA4 PRO 23 HD2 -1.04 0.10 0.15 -0.04 3.68 2.85 2bdsA4 PRO 23 HD3 -1.29 0.19 0.19 -0.04 3.65 2.71 2bdsA4 GLY 24 H -0.02 0.12 0.20 -0.55 8.43 8.18 2bdsA4 GLY 24 HA2 0.04 0.16 0.40 -0.51 4.01 4.10 2bdsA4 GLY 24 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 2bdsA4 GLY 25 H 0.05 -0.08 -0.41 -0.55 8.43 7.44 2bdsA4 GLY 25 HA2 0.04 0.08 0.40 -0.51 4.01 4.02 2bdsA4 GLY 25 HA3 0.08 -0.07 0.23 -0.51 4.01 3.75 2bdsA4 TYR 26 H 0.18 0.34 -0.47 -0.55 8.29 7.78 2bdsA4 TYR 26 HA -0.11 0.06 0.52 -0.75 4.56 4.28 2bdsA4 TYR 26 HB2 -0.12 0.21 0.11 -0.04 3.06 3.22 2bdsA4 TYR 26 HB3 -0.59 -0.21 0.06 -0.04 2.98 2.20 2bdsA4 TYR 26 HD2 -0.48 -0.05 -0.07 -0.04 7.15 6.50 2bdsA4 TYR 26 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 2bdsA4 GLY 27 H -0.29 0.06 0.12 -0.55 8.43 7.78 2bdsA4 GLY 27 HA2 -0.03 0.25 0.66 -0.51 4.01 4.39 2bdsA4 GLY 27 HA3 -0.09 -0.06 0.35 -0.51 4.01 3.70 2bdsA4 TYR 28 H -0.04 -0.03 -0.40 -0.55 8.29 7.27 2bdsA4 TYR 28 HA 0.07 0.04 0.48 -0.75 4.56 4.39 2bdsA4 TYR 28 HB2 0.01 0.03 -0.17 -0.04 3.06 2.89 2bdsA4 TYR 28 HB3 0.04 0.02 0.02 -0.04 2.98 3.03 2bdsA4 TYR 28 HD2 -0.02 0.07 -0.16 -0.04 7.15 7.00 2bdsA4 TYR 28 HE2 -0.13 -0.00 -0.07 -0.04 6.85 6.60 2bdsA4 THR 29 H 0.22 0.15 0.17 -0.55 8.28 8.28 2bdsA4 THR 29 HA 0.10 0.10 0.44 -0.75 4.39 4.28 2bdsA4 THR 29 HB 0.07 -0.05 -0.01 -0.04 4.32 4.29 2bdsA4 THR 29 HG23 0.06 0.06 -0.05 -0.04 1.22 1.25 2bdsA4 SER 30 H 0.16 0.06 0.09 -0.55 8.46 8.22 2bdsA4 SER 30 HA 0.11 0.17 0.79 -0.75 4.49 4.80 2bdsA4 SER 30 HB2 0.17 0.04 -0.01 -0.04 3.95 4.11 2bdsA4 SER 30 HB3 0.12 0.05 0.04 -0.04 3.93 4.10 2bdsA4 ASN 31 H 0.14 0.29 0.20 -0.55 8.53 8.62 2bdsA4 ASN 31 HA 0.02 -0.14 0.93 -0.75 4.76 4.82 2bdsA4 ASN 31 HB2 -0.45 0.19 -0.08 -0.04 2.88 2.50 2bdsA4 ASN 31 HB3 -0.24 -0.04 0.04 -0.04 2.79 2.51 2bdsA4 ASN 31 HD21 -0.03 -0.03 -0.28 -0.04 7.03 6.65 2bdsA4 ASN 31 HD22 0.16 0.02 -0.16 -0.04 7.74 7.72 2bdsA4 CYS 32 H -0.10 0.48 0.37 -0.55 8.50 8.71 2bdsA4 CYS 32 HA 0.15 0.12 0.95 -0.75 4.58 5.04 2bdsA4 CYS 32 HB2 -0.00 -0.02 -0.10 -0.04 2.97 2.80 2bdsA4 CYS 32 HB3 0.01 -0.08 0.12 -0.04 2.97 2.98 2bdsA4 TYR 33 H 0.21 0.18 0.16 -0.55 8.29 8.29 2bdsA4 TYR 33 HA 0.04 0.11 1.00 -0.75 4.56 4.95 2bdsA4 TYR 33 HB2 0.04 -0.04 0.11 -0.04 3.06 3.13 2bdsA4 TYR 33 HB3 0.07 0.01 0.01 -0.04 2.98 3.03 2bdsA4 TYR 33 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.88 2bdsA4 TYR 33 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.61 2bdsA4 LYS 34 H 0.08 0.34 0.02 -0.55 8.42 8.30 2bdsA4 LYS 34 HA 0.14 0.15 0.83 -0.75 4.32 4.68 2bdsA4 LYS 34 HB2 0.04 -0.05 -0.12 -0.04 1.87 1.70 2bdsA4 LYS 34 HB3 0.06 0.06 0.03 -0.04 1.79 1.90 2bdsA4 LYS 34 HG2 0.06 0.01 -0.07 -0.04 1.46 1.42 2bdsA4 LYS 34 HG3 0.08 0.16 -0.49 -0.04 1.46 1.17 2bdsA4 LYS 34 HD2 0.03 -0.08 -0.29 -0.04 1.69 1.30 2bdsA4 LYS 34 HD3 0.03 0.01 -0.16 -0.04 1.68 1.53 2bdsA4 LYS 34 HE2 0.06 -0.00 -0.11 -0.04 2.99 2.90 2bdsA4 LYS 34 HE3 0.05 -0.00 -0.11 -0.04 2.99 2.89 2bdsA4 TRP 35 H 0.31 0.09 -0.03 -0.55 7.97 7.80 2bdsA4 TRP 35 HA 0.04 0.01 0.44 -0.75 4.62 4.36 2bdsA4 TRP 35 HB2 0.04 0.02 0.09 -0.04 3.23 3.35 2bdsA4 TRP 35 HB3 0.03 0.01 0.04 -0.04 3.23 3.27 2bdsA4 TRP 35 HD1 0.02 0.04 -0.53 -0.04 7.22 6.70 2bdsA4 TRP 35 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 2bdsA4 TRP 35 HE3 0.04 0.02 -0.05 -0.04 7.59 7.56 2bdsA4 TRP 35 HZ2 0.02 -0.00 0.01 -0.04 7.44 7.43 2bdsA4 TRP 35 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.02 2bdsA4 TRP 35 HH2 0.02 0.00 -0.00 -0.04 7.19 7.16 2bdsA4 PRO 36 HA -2.26 0.01 0.32 -0.51 4.44 2.00 2bdsA4 PRO 36 HB2 -0.48 -0.01 0.23 -0.04 2.28 1.98 2bdsA4 PRO 36 HB3 -0.93 0.01 0.15 -0.04 2.02 1.21 2bdsA4 PRO 36 HG2 -0.14 0.02 0.07 -0.04 2.03 1.95 2bdsA4 PRO 36 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 2bdsA4 PRO 36 HD2 -0.04 0.12 0.25 -0.04 3.68 3.97 2bdsA4 PRO 36 HD3 0.15 0.10 0.13 -0.04 3.65 3.99 2bdsA4 ASN 37 H -0.11 0.32 -0.02 -0.55 8.53 8.18 2bdsA4 ASN 37 HA -0.13 0.01 -0.17 -0.75 4.76 3.72 2bdsA4 ASN 37 HB2 -0.04 0.05 -0.13 -0.04 2.88 2.71 2bdsA4 ASN 37 HB3 -0.06 0.21 0.15 -0.04 2.79 3.05 2bdsA4 ASN 37 HD21 -0.10 -0.06 -0.12 -0.04 7.03 6.71 2bdsA4 ASN 37 HD22 -0.09 -0.00 -0.04 -0.04 7.74 7.57 2bdsA4 ILE 38 H -0.00 0.81 0.16 -0.55 8.25 8.67 2bdsA4 ILE 38 HA -0.06 -0.28 0.57 -0.75 4.18 3.65 2bdsA4 ILE 38 HB -0.12 0.03 0.00 -0.04 1.89 1.76 2bdsA4 ILE 38 HG12 -0.24 -0.18 -0.45 -0.04 1.49 0.59 2bdsA4 ILE 38 HG13 -0.53 0.44 0.04 -0.04 1.21 1.12 2bdsA4 ILE 38 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 2bdsA4 ILE 38 HD13 -0.93 -0.00 -0.24 -0.04 0.88 -0.32 2bdsA4 CYS 39 H -0.12 0.23 0.04 -0.55 8.50 8.11 2bdsA4 CYS 39 HA 0.06 0.31 1.06 -0.75 4.58 5.26 2bdsA4 CYS 39 HB2 0.03 0.07 -0.29 -0.04 2.97 2.74 2bdsA4 CYS 39 HB3 -0.01 0.05 -0.29 -0.04 2.97 2.68 2bdsA4 CYS 40 H 0.09 0.68 0.25 -0.55 8.50 8.96 2bdsA4 CYS 40 HA -0.25 0.02 0.89 -0.75 4.58 4.49 2bdsA4 CYS 40 HB2 -0.36 0.01 0.02 -0.04 2.97 2.60 2bdsA4 CYS 40 HB3 -0.79 -0.05 0.11 -0.04 2.97 2.20 2bdsA4 TYR 41 H 0.05 0.19 0.57 -0.55 8.29 8.55 2bdsA4 TYR 41 HA 0.16 0.18 0.57 -0.75 4.56 4.72 2bdsA4 TYR 41 HB2 0.04 -0.15 -0.16 -0.04 3.06 2.75 2bdsA4 TYR 41 HB3 0.08 -0.11 0.05 -0.04 2.98 2.96 2bdsA4 TYR 41 HD2 0.08 -0.15 -0.18 -0.04 7.15 6.85 2bdsA4 TYR 41 HE2 0.13 -0.03 -0.33 -0.04 6.85 6.59 2bdsA4 PRO 42 HA 0.25 0.08 0.38 -0.51 4.44 4.64 2bdsA4 PRO 42 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 2bdsA4 PRO 42 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 2bdsA4 PRO 42 HG2 0.06 0.08 0.10 -0.04 2.03 2.23 2bdsA4 PRO 42 HG3 0.09 0.05 0.14 -0.04 2.03 2.26 2bdsA4 PRO 42 HD2 0.27 0.10 0.12 -0.04 3.68 4.13 2bdsA4 PRO 42 HD3 0.21 -0.19 0.55 -0.04 3.65 4.18 2bdsA4 HIS 43 H 0.05 0.16 -0.01 -0.55 8.41 8.06 2bdsA4 HIS 43 HA -0.07 0.02 0.20 -0.75 4.63 4.03 2bdsA4 HIS 43 HB2 -0.21 -0.09 0.05 -0.04 3.26 2.97 2bdsA4 HIS 43 HB3 -0.70 0.01 -0.25 -0.04 3.20 2.23 2bdsA4 HIS 43 HD2 -0.09 -0.07 0.06 -0.04 6.97 6.83 2bdsA4 HIS 43 HE1 0.19 0.26 0.15 -0.04 7.75 8.31