============================================================================= 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 10.763 4.274 -3.922 -99.200 -91.000 TRP 16 1.040 -3.801 -0.956 -2.697 -99.200 -91.000 TRP6 16 1.020 -5.889 -1.531 -3.501 -99.200 -91.000 TYR 26 0.840 -5.241 -6.838 -4.805 -99.200 -91.000 TYR 28 0.840 -1.866 -5.565 -0.319 -99.200 -91.000 TYR 33 0.840 -3.019 1.844 5.923 -99.200 -91.000 TRP 35 1.040 -5.994 10.840 4.673 -99.200 -91.000 TRP6 35 1.020 -6.536 13.041 4.217 -99.200 -91.000 TYR 41 0.840 6.162 -2.714 1.398 -99.200 -91.000 HIS 43 0.900 8.931 -4.903 -1.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA29 ALA 1 HA -0.16 -0.03 0.19 -0.75 4.34 3.59 2bdsA29 ALA 1 HB3 -0.11 -0.05 0.13 -0.04 1.41 1.34 2bdsA29 ALA 2 H -0.15 -0.27 0.33 -0.55 8.40 7.77 2bdsA29 ALA 2 HA -0.11 0.11 0.48 -0.75 4.34 4.06 2bdsA29 ALA 2 HB3 -0.12 -0.03 0.25 -0.04 1.41 1.47 2bdsA29 PRO 3 HA -0.14 0.17 0.81 -0.51 4.44 4.77 2bdsA29 PRO 3 HB2 -0.16 0.01 0.26 -0.04 2.28 2.35 2bdsA29 PRO 3 HB3 -0.09 0.04 0.16 -0.04 2.02 2.10 2bdsA29 PRO 3 HG2 -0.13 -0.02 0.06 -0.04 2.03 1.90 2bdsA29 PRO 3 HG3 -0.08 0.04 0.09 -0.04 2.03 2.04 2bdsA29 PRO 3 HD2 -0.13 0.03 0.20 -0.04 3.68 3.73 2bdsA29 PRO 3 HD3 -0.10 0.24 0.21 -0.04 3.65 3.97 2bdsA29 CYS 4 H -0.18 0.22 -0.67 -0.55 8.50 7.33 2bdsA29 CYS 4 HA -0.58 0.01 0.37 -0.75 4.58 3.62 2bdsA29 CYS 4 HB2 -0.15 -0.04 0.04 -0.04 2.97 2.78 2bdsA29 CYS 4 HB3 -0.12 0.01 0.07 -0.04 2.97 2.89 2bdsA29 PHE 5 H -1.33 0.06 0.12 -0.55 8.34 6.63 2bdsA29 PHE 5 HA 0.11 0.06 0.03 -0.75 4.62 4.07 2bdsA29 PHE 5 HB2 0.04 0.05 -0.01 -0.04 3.15 3.18 2bdsA29 PHE 5 HB3 0.06 -0.07 0.01 -0.04 3.06 3.02 2bdsA29 PHE 5 HD2 0.01 0.05 -0.03 -0.04 7.28 7.26 2bdsA29 PHE 5 HE2 0.00 -0.01 0.05 -0.04 7.38 7.38 2bdsA29 PHE 5 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 2bdsA29 CYS 6 H 0.22 0.48 0.11 -0.55 8.50 8.75 2bdsA29 CYS 6 HA 0.07 0.13 0.54 -0.75 4.58 4.57 2bdsA29 CYS 6 HB2 -0.17 0.04 -0.27 -0.04 2.97 2.53 2bdsA29 CYS 6 HB3 -0.23 0.02 -0.03 -0.04 2.97 2.68 2bdsA29 SER 7 H -0.04 0.15 0.09 -0.55 8.46 8.11 2bdsA29 SER 7 HA -0.00 0.05 0.41 -0.75 4.49 4.18 2bdsA29 SER 7 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2bdsA29 SER 7 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 2bdsA29 GLY 8 H -0.01 0.15 0.15 -0.55 8.43 8.17 2bdsA29 GLY 8 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2bdsA29 GLY 8 HA3 -0.03 0.12 0.50 -0.51 4.01 4.09 2bdsA29 LYS 9 H -0.04 0.19 -0.98 -0.55 8.42 7.04 2bdsA29 LYS 9 HA 0.08 0.22 0.89 -0.75 4.32 4.76 2bdsA29 LYS 9 HB2 -0.23 -0.11 -0.09 -0.04 1.87 1.40 2bdsA29 LYS 9 HB3 0.32 0.08 -0.07 -0.04 1.79 2.08 2bdsA29 LYS 9 HG2 0.07 -0.01 -0.08 -0.04 1.46 1.40 2bdsA29 LYS 9 HG3 -0.04 0.08 -0.60 -0.04 1.46 0.86 2bdsA29 LYS 9 HD2 -0.34 0.21 -0.21 -0.04 1.69 1.31 2bdsA29 LYS 9 HD3 -1.34 -0.04 -0.13 -0.04 1.68 0.13 2bdsA29 LYS 9 HE2 -0.05 0.00 -0.09 -0.04 2.99 2.81 2bdsA29 LYS 9 HE3 -0.13 0.02 -0.07 -0.04 2.99 2.77 2bdsA29 PRO 10 HA 0.05 0.06 0.65 -0.51 4.44 4.69 2bdsA29 PRO 10 HB2 0.06 0.04 -0.06 -0.04 2.28 2.28 2bdsA29 PRO 10 HB3 -0.01 0.00 0.09 -0.04 2.02 2.07 2bdsA29 PRO 10 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 2bdsA29 PRO 10 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 2bdsA29 PRO 10 HD2 0.11 0.12 0.23 -0.04 3.68 4.10 2bdsA29 PRO 10 HD3 0.05 0.19 -0.06 -0.04 3.65 3.79 2bdsA29 GLY 11 H 0.13 0.09 0.11 -0.55 8.43 8.21 2bdsA29 GLY 11 HA2 0.27 -0.02 0.60 -0.51 4.01 4.34 2bdsA29 GLY 11 HA3 0.17 0.03 0.23 -0.51 4.01 3.93 2bdsA29 ARG 12 H -0.37 0.28 -0.03 -0.55 8.46 7.78 2bdsA29 ARG 12 HA -0.11 0.15 0.03 -0.75 4.34 3.65 2bdsA29 ARG 12 HB2 -0.17 0.09 -0.00 -0.04 1.90 1.78 2bdsA29 ARG 12 HB3 -0.15 0.09 -0.25 -0.04 1.80 1.44 2bdsA29 ARG 12 HG2 -0.36 -0.03 -0.14 -0.04 1.67 1.10 2bdsA29 ARG 12 HG3 -1.27 -0.04 0.02 -0.04 1.67 0.35 2bdsA29 ARG 12 HD2 -0.10 0.03 -0.12 -0.04 3.22 2.99 2bdsA29 ARG 12 HD3 -0.06 -0.11 -0.09 -0.04 3.22 2.91 2bdsA29 GLY 13 H -0.09 0.08 -0.25 -0.55 8.43 7.62 2bdsA29 GLY 13 HA2 -0.12 0.10 0.58 -0.51 4.01 4.06 2bdsA29 GLY 13 HA3 0.21 0.05 0.15 -0.51 4.01 3.92 2bdsA29 ASP 14 H 0.07 0.49 0.15 -0.55 8.40 8.56 2bdsA29 ASP 14 HA -0.02 0.09 0.65 -0.75 4.63 4.59 2bdsA29 ASP 14 HB2 0.35 -0.04 0.22 -0.04 2.71 3.19 2bdsA29 ASP 14 HB3 0.15 -0.00 0.00 -0.04 2.70 2.81 2bdsA29 LEU 15 H -0.14 -0.20 0.40 -0.55 8.37 7.88 2bdsA29 LEU 15 HA -0.02 0.18 0.98 -0.75 4.35 4.74 2bdsA29 LEU 15 HB2 -0.09 0.00 0.13 -0.04 1.64 1.64 2bdsA29 LEU 15 HB3 -0.15 -0.07 0.22 -0.04 1.64 1.60 2bdsA29 LEU 15 HG -0.09 0.06 -0.30 -0.04 1.64 1.27 2bdsA29 LEU 15 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 2bdsA29 LEU 15 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 2bdsA29 TRP 16 H 0.09 1.00 0.64 -0.55 7.97 9.15 2bdsA29 TRP 16 HA -0.10 0.09 0.87 -0.75 4.62 4.73 2bdsA29 TRP 16 HB2 -0.21 0.15 0.11 -0.04 3.23 3.24 2bdsA29 TRP 16 HB3 -0.15 -0.01 0.02 -0.04 3.23 3.05 2bdsA29 TRP 16 HD1 -0.22 0.18 -0.13 -0.04 7.22 7.00 2bdsA29 TRP 16 HE1 -0.06 0.00 -0.07 -0.04 10.20 10.04 2bdsA29 TRP 16 HE3 -0.10 -0.04 0.07 -0.04 7.59 7.47 2bdsA29 TRP 16 HZ2 -1.00 -0.01 -0.02 -0.04 7.44 6.37 2bdsA29 TRP 16 HZ3 -0.07 -0.02 0.03 -0.04 7.13 7.03 2bdsA29 TRP 16 HH2 -0.16 -0.03 0.02 -0.04 7.19 6.98 2bdsA29 ILE 17 H 0.18 0.08 0.11 -0.55 8.25 8.07 2bdsA29 ILE 17 HA -0.03 0.15 0.54 -0.75 4.18 4.09 2bdsA29 ILE 17 HB -0.00 0.02 0.11 -0.04 1.89 1.98 2bdsA29 ILE 17 HG12 -0.02 0.04 0.04 -0.04 1.49 1.51 2bdsA29 ILE 17 HG13 -0.05 -0.01 0.07 -0.04 1.21 1.19 2bdsA29 ILE 17 HG23 -0.06 0.03 0.08 -0.04 0.93 0.94 2bdsA29 ILE 17 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 2bdsA29 LEU 18 H -0.08 0.11 0.17 -0.55 8.37 8.02 2bdsA29 LEU 18 HA -0.13 0.02 0.04 -0.75 4.35 3.52 2bdsA29 LEU 18 HB2 -0.13 -0.07 0.21 -0.04 1.64 1.60 2bdsA29 LEU 18 HB3 -0.44 -0.01 0.17 -0.04 1.64 1.33 2bdsA29 LEU 18 HG -0.16 0.05 0.25 -0.04 1.64 1.74 2bdsA29 LEU 18 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 2bdsA29 LEU 18 HD23 -0.19 -0.02 0.10 -0.04 0.89 0.74 2bdsA29 ARG 19 H 0.04 0.86 0.34 -0.55 8.46 9.15 2bdsA29 ARG 19 HA 0.05 0.09 0.80 -0.75 4.34 4.53 2bdsA29 ARG 19 HB2 0.09 0.03 -0.14 -0.04 1.90 1.85 2bdsA29 ARG 19 HB3 -0.03 0.06 -0.19 -0.04 1.80 1.60 2bdsA29 ARG 19 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2bdsA29 ARG 19 HG3 0.07 -0.01 -0.10 -0.04 1.67 1.58 2bdsA29 ARG 19 HD2 0.19 -0.06 -0.03 -0.04 3.22 3.27 2bdsA29 ARG 19 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.07 2bdsA29 GLY 20 H 0.07 0.15 0.10 -0.55 8.43 8.20 2bdsA29 GLY 20 HA2 0.15 0.10 0.43 -0.51 4.01 4.18 2bdsA29 GLY 20 HA3 0.07 -0.00 0.28 -0.51 4.01 3.85 2bdsA29 THR 21 H 0.03 0.07 -0.21 -0.55 8.28 7.62 2bdsA29 THR 21 HA 0.19 0.12 0.51 -0.75 4.39 4.46 2bdsA29 THR 21 HB -0.02 0.15 -0.06 -0.04 4.32 4.36 2bdsA29 THR 21 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2bdsA29 CYS 22 H -0.10 0.12 0.05 -0.55 8.50 8.02 2bdsA29 CYS 22 HA -0.76 0.10 0.56 -0.75 4.58 3.73 2bdsA29 CYS 22 HB2 -0.37 -0.03 0.06 -0.04 2.97 2.59 2bdsA29 CYS 22 HB3 -0.20 0.07 -0.04 -0.04 2.97 2.75 2bdsA29 PRO 23 HA -0.08 0.14 0.31 -0.51 4.44 4.29 2bdsA29 PRO 23 HB2 0.13 -0.31 0.12 -0.04 2.28 2.18 2bdsA29 PRO 23 HB3 0.01 0.10 0.15 -0.04 2.02 2.24 2bdsA29 PRO 23 HG2 -0.33 0.01 0.03 -0.04 2.03 1.70 2bdsA29 PRO 23 HG3 -0.34 0.10 0.08 -0.04 2.03 1.83 2bdsA29 PRO 23 HD2 -0.89 0.09 0.16 -0.04 3.68 2.99 2bdsA29 PRO 23 HD3 -1.45 0.19 0.20 -0.04 3.65 2.55 2bdsA29 GLY 24 H 0.05 0.15 0.16 -0.55 8.43 8.25 2bdsA29 GLY 24 HA2 0.05 0.24 0.84 -0.51 4.01 4.63 2bdsA29 GLY 24 HA3 0.04 0.09 0.34 -0.51 4.01 3.96 2bdsA29 GLY 25 H 0.18 0.01 0.00 -0.55 8.43 8.07 2bdsA29 GLY 25 HA2 0.03 0.25 0.73 -0.51 4.01 4.51 2bdsA29 GLY 25 HA3 0.09 0.02 0.30 -0.51 4.01 3.92 2bdsA29 TYR 26 H 0.25 -0.09 -0.27 -0.55 8.29 7.62 2bdsA29 TYR 26 HA -0.08 0.25 0.79 -0.75 4.56 4.76 2bdsA29 TYR 26 HB2 -0.13 -0.12 0.02 -0.04 3.06 2.79 2bdsA29 TYR 26 HB3 -0.61 0.10 -0.12 -0.04 2.98 2.31 2bdsA29 TYR 26 HD2 0.04 -0.11 -0.13 -0.04 7.15 6.91 2bdsA29 TYR 26 HE2 0.20 0.01 -0.04 -0.04 6.85 6.98 2bdsA29 GLY 27 H 0.03 -0.10 -0.02 -0.55 8.43 7.80 2bdsA29 GLY 27 HA2 0.00 0.05 0.21 -0.51 4.01 3.77 2bdsA29 GLY 27 HA3 -0.05 0.22 0.80 -0.51 4.01 4.48 2bdsA29 TYR 28 H 0.07 -0.14 0.06 -0.55 8.29 7.73 2bdsA29 TYR 28 HA 0.04 0.17 0.57 -0.75 4.56 4.59 2bdsA29 TYR 28 HB2 -0.05 -0.01 -0.04 -0.04 3.06 2.92 2bdsA29 TYR 28 HB3 -0.00 0.04 0.03 -0.04 2.98 3.01 2bdsA29 TYR 28 HD2 -0.07 0.07 -0.33 -0.04 7.15 6.78 2bdsA29 TYR 28 HE2 -0.12 0.06 -0.18 -0.04 6.85 6.57 2bdsA29 THR 29 H 0.22 0.22 0.22 -0.55 8.28 8.39 2bdsA29 THR 29 HA 0.08 0.09 0.50 -0.75 4.39 4.31 2bdsA29 THR 29 HB 0.06 -0.03 -0.01 -0.04 4.32 4.31 2bdsA29 THR 29 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 2bdsA29 SER 30 H 0.14 0.10 0.18 -0.55 8.46 8.33 2bdsA29 SER 30 HA 0.09 0.16 0.76 -0.75 4.49 4.74 2bdsA29 SER 30 HB2 0.13 0.01 -0.00 -0.04 3.95 4.04 2bdsA29 SER 30 HB3 0.09 0.03 0.03 -0.04 3.93 4.04 2bdsA29 ASN 31 H 0.12 0.30 0.17 -0.55 8.53 8.57 2bdsA29 ASN 31 HA 0.05 -0.04 1.11 -0.75 4.76 5.13 2bdsA29 ASN 31 HB2 -0.33 0.10 -0.13 -0.04 2.88 2.47 2bdsA29 ASN 31 HB3 -0.27 -0.06 0.04 -0.04 2.79 2.46 2bdsA29 ASN 31 HD21 0.05 0.10 -0.16 -0.04 7.03 6.98 2bdsA29 ASN 31 HD22 -0.15 -0.03 -0.16 -0.04 7.74 7.35 2bdsA29 CYS 32 H -0.04 0.40 0.30 -0.55 8.50 8.62 2bdsA29 CYS 32 HA 0.19 0.16 0.96 -0.75 4.58 5.13 2bdsA29 CYS 32 HB2 0.02 -0.02 -0.07 -0.04 2.97 2.86 2bdsA29 CYS 32 HB3 0.00 0.00 0.08 -0.04 2.97 3.01 2bdsA29 TYR 33 H 0.27 0.18 0.18 -0.55 8.29 8.37 2bdsA29 TYR 33 HA 0.04 0.11 0.90 -0.75 4.56 4.86 2bdsA29 TYR 33 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 2bdsA29 TYR 33 HB3 0.08 0.05 0.01 -0.04 2.98 3.09 2bdsA29 TYR 33 HD2 0.02 0.01 -0.15 -0.04 7.15 6.99 2bdsA29 TYR 33 HE2 -0.04 0.06 -0.35 -0.04 6.85 6.48 2bdsA29 LYS 34 H 0.08 0.29 0.06 -0.55 8.42 8.30 2bdsA29 LYS 34 HA 0.14 0.15 0.86 -0.75 4.32 4.72 2bdsA29 LYS 34 HB2 0.05 -0.07 -0.02 -0.04 1.87 1.79 2bdsA29 LYS 34 HB3 0.07 0.06 0.08 -0.04 1.79 1.97 2bdsA29 LYS 34 HG2 0.07 0.01 -0.02 -0.04 1.46 1.48 2bdsA29 LYS 34 HG3 0.08 0.06 -0.35 -0.04 1.46 1.21 2bdsA29 LYS 34 HD2 0.04 -0.03 -0.15 -0.04 1.69 1.51 2bdsA29 LYS 34 HD3 0.05 0.01 -0.08 -0.04 1.68 1.62 2bdsA29 LYS 34 HE2 0.06 -0.00 -0.07 -0.04 2.99 2.94 2bdsA29 LYS 34 HE3 0.05 -0.07 -0.07 -0.04 2.99 2.85 2bdsA29 TRP 35 H 0.33 0.12 -0.08 -0.55 7.97 7.80 2bdsA29 TRP 35 HA 0.05 0.03 0.41 -0.75 4.62 4.35 2bdsA29 TRP 35 HB2 0.04 0.02 0.11 -0.04 3.23 3.36 2bdsA29 TRP 35 HB3 0.03 0.03 -0.04 -0.04 3.23 3.20 2bdsA29 TRP 35 HD1 0.05 0.05 -0.04 -0.04 7.22 7.25 2bdsA29 TRP 35 HE1 0.03 0.01 -0.04 -0.04 10.20 10.15 2bdsA29 TRP 35 HE3 0.02 0.02 -0.21 -0.04 7.59 7.38 2bdsA29 TRP 35 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 2bdsA29 TRP 35 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2bdsA29 TRP 35 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 2bdsA29 PRO 36 HA -1.89 0.04 0.32 -0.51 4.44 2.40 2bdsA29 PRO 36 HB2 -0.55 -0.02 0.23 -0.04 2.28 1.90 2bdsA29 PRO 36 HB3 -1.48 0.02 0.15 -0.04 2.02 0.67 2bdsA29 PRO 36 HG2 -0.26 0.02 0.08 -0.04 2.03 1.83 2bdsA29 PRO 36 HG3 -0.38 0.01 0.08 -0.04 2.03 1.69 2bdsA29 PRO 36 HD2 -0.09 0.11 0.28 -0.04 3.68 3.94 2bdsA29 PRO 36 HD3 0.02 0.10 0.12 -0.04 3.65 3.85 2bdsA29 ASN 37 H -0.05 0.27 -0.11 -0.55 8.53 8.09 2bdsA29 ASN 37 HA -0.07 0.05 -0.02 -0.75 4.76 3.96 2bdsA29 ASN 37 HB2 -0.03 0.09 -0.10 -0.04 2.88 2.79 2bdsA29 ASN 37 HB3 -0.04 0.19 0.21 -0.04 2.79 3.12 2bdsA29 ASN 37 HD21 -0.11 -0.03 -0.09 -0.04 7.03 6.76 2bdsA29 ASN 37 HD22 -0.08 -0.05 -0.01 -0.04 7.74 7.57 2bdsA29 ILE 38 H 0.01 0.74 0.29 -0.55 8.25 8.74 2bdsA29 ILE 38 HA -0.06 -0.27 0.71 -0.75 4.18 3.81 2bdsA29 ILE 38 HB -0.27 0.05 -0.04 -0.04 1.89 1.59 2bdsA29 ILE 38 HG12 -0.28 -0.13 -0.45 -0.04 1.49 0.59 2bdsA29 ILE 38 HG13 -0.48 0.38 -0.21 -0.04 1.21 0.86 2bdsA29 ILE 38 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.73 2bdsA29 ILE 38 HD13 -1.39 -0.01 -0.30 -0.04 0.88 -0.87 2bdsA29 CYS 39 H -0.06 0.27 0.17 -0.55 8.50 8.33 2bdsA29 CYS 39 HA 0.07 0.33 1.10 -0.75 4.58 5.32 2bdsA29 CYS 39 HB2 0.07 -0.01 -0.03 -0.04 2.97 2.96 2bdsA29 CYS 39 HB3 0.06 0.02 -0.36 -0.04 2.97 2.66 2bdsA29 CYS 40 H 0.14 0.69 0.25 -0.55 8.50 9.03 2bdsA29 CYS 40 HA -0.26 -0.05 0.52 -0.75 4.58 4.03 2bdsA29 CYS 40 HB2 -0.50 0.01 0.05 -0.04 2.97 2.49 2bdsA29 CYS 40 HB3 -0.76 -0.00 0.06 -0.04 2.97 2.22 2bdsA29 TYR 41 H 0.04 0.09 0.40 -0.55 8.29 8.27 2bdsA29 TYR 41 HA 0.19 0.15 0.58 -0.75 4.56 4.73 2bdsA29 TYR 41 HB2 0.04 -0.13 0.16 -0.04 3.06 3.10 2bdsA29 TYR 41 HB3 0.09 -0.02 0.11 -0.04 2.98 3.11 2bdsA29 TYR 41 HD2 0.07 -0.05 -0.22 -0.04 7.15 6.92 2bdsA29 TYR 41 HE2 0.17 0.02 -0.16 -0.04 6.85 6.84 2bdsA29 PRO 42 HA 0.28 0.06 0.40 -0.51 4.44 4.67 2bdsA29 PRO 42 HB2 0.04 0.06 -0.07 -0.04 2.28 2.27 2bdsA29 PRO 42 HB3 0.12 0.03 0.12 -0.04 2.02 2.25 2bdsA29 PRO 42 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 2bdsA29 PRO 42 HG3 0.10 0.01 0.12 -0.04 2.03 2.22 2bdsA29 PRO 42 HD2 0.24 0.12 0.14 -0.04 3.68 4.13 2bdsA29 PRO 42 HD3 0.20 -0.21 0.58 -0.04 3.65 4.18 2bdsA29 HIS 43 H -0.21 0.19 0.08 -0.55 8.41 7.93 2bdsA29 HIS 43 HA -0.15 0.24 0.64 -0.75 4.63 4.61 2bdsA29 HIS 43 HB2 -0.37 0.05 -0.01 -0.04 3.26 2.90 2bdsA29 HIS 43 HB3 -1.50 -0.03 0.07 -0.04 3.20 1.71 2bdsA29 HIS 43 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 2bdsA29 HIS 43 HE1 0.19 0.30 0.09 -0.04 7.75 8.29