============================================================================= 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 10.761 3.705 -3.078 -99.200 -91.000 TRP 16 1.040 -3.809 -0.717 -2.697 -99.200 -91.000 TRP6 16 1.020 -5.956 -1.268 -3.349 -99.200 -91.000 TYR 26 0.840 -4.584 -7.526 -4.891 -99.200 -91.000 TYR 28 0.840 -1.943 -5.555 -0.534 -99.200 -91.000 TYR 33 0.840 -2.623 1.108 6.208 -99.200 -91.000 TRP 35 1.040 -7.324 8.167 4.048 -99.200 -91.000 TRP6 35 1.020 -9.153 9.579 4.243 -99.200 -91.000 TYR 41 0.840 6.308 -3.028 1.258 -99.200 -91.000 HIS 43 0.900 9.109 -4.947 -1.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA27 ALA 1 HA -0.22 0.18 0.36 -0.75 4.34 3.91 2bdsA27 ALA 1 HB3 -0.35 -0.01 -0.08 -0.04 1.41 0.93 2bdsA27 ALA 2 H -0.11 0.11 0.21 -0.55 8.40 8.06 2bdsA27 ALA 2 HA -0.10 0.06 0.38 -0.75 4.34 3.92 2bdsA27 ALA 2 HB3 -0.11 -0.02 0.10 -0.04 1.41 1.34 2bdsA27 PRO 3 HA -0.14 0.26 0.77 -0.51 4.44 4.82 2bdsA27 PRO 3 HB2 -0.19 0.03 0.26 -0.04 2.28 2.34 2bdsA27 PRO 3 HB3 -0.11 0.03 0.15 -0.04 2.02 2.04 2bdsA27 PRO 3 HG2 -0.14 -0.01 0.08 -0.04 2.03 1.93 2bdsA27 PRO 3 HG3 -0.09 0.02 0.09 -0.04 2.03 2.01 2bdsA27 PRO 3 HD2 -0.13 0.03 0.17 -0.04 3.68 3.71 2bdsA27 PRO 3 HD3 -0.10 0.15 0.15 -0.04 3.65 3.81 2bdsA27 CYS 4 H -0.16 0.57 -0.72 -0.55 8.50 7.64 2bdsA27 CYS 4 HA -0.62 -0.01 0.27 -0.75 4.58 3.47 2bdsA27 CYS 4 HB2 -0.13 -0.06 -0.02 -0.04 2.97 2.72 2bdsA27 CYS 4 HB3 -0.09 0.01 -0.06 -0.04 2.97 2.79 2bdsA27 PHE 5 H -1.10 0.02 0.08 -0.55 8.34 6.79 2bdsA27 PHE 5 HA 0.15 0.10 0.07 -0.75 4.62 4.19 2bdsA27 PHE 5 HB2 0.02 0.04 -0.06 -0.04 3.15 3.11 2bdsA27 PHE 5 HB3 0.05 0.11 -0.05 -0.04 3.06 3.14 2bdsA27 PHE 5 HD2 -0.00 0.02 -0.14 -0.04 7.28 7.13 2bdsA27 PHE 5 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.34 2bdsA27 PHE 5 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25 2bdsA27 CYS 6 H 0.12 0.38 0.09 -0.55 8.50 8.55 2bdsA27 CYS 6 HA -0.06 0.20 0.75 -0.75 4.58 4.71 2bdsA27 CYS 6 HB2 -1.30 0.07 -0.01 -0.04 2.97 1.68 2bdsA27 CYS 6 HB3 -0.46 -0.02 -0.02 -0.04 2.97 2.44 2bdsA27 SER 7 H -0.14 0.14 0.08 -0.55 8.46 8.00 2bdsA27 SER 7 HA -0.03 0.08 0.48 -0.75 4.49 4.27 2bdsA27 SER 7 HB2 -0.05 -0.01 0.18 -0.04 3.95 4.02 2bdsA27 SER 7 HB3 -0.03 0.03 0.03 -0.04 3.93 3.93 2bdsA27 GLY 8 H -0.03 0.24 0.20 -0.55 8.43 8.30 2bdsA27 GLY 8 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 2bdsA27 GLY 8 HA3 -0.02 0.12 0.55 -0.51 4.01 4.15 2bdsA27 LYS 9 H -0.04 0.19 -0.80 -0.55 8.42 7.22 2bdsA27 LYS 9 HA 0.08 0.21 0.88 -0.75 4.32 4.73 2bdsA27 LYS 9 HB2 -0.22 -0.16 -0.06 -0.04 1.87 1.39 2bdsA27 LYS 9 HB3 0.30 0.12 -0.00 -0.04 1.79 2.17 2bdsA27 LYS 9 HG2 0.12 -0.02 -0.05 -0.04 1.46 1.47 2bdsA27 LYS 9 HG3 -0.00 0.08 -0.43 -0.04 1.46 1.07 2bdsA27 LYS 9 HD2 -0.27 -0.00 -0.18 -0.04 1.69 1.19 2bdsA27 LYS 9 HD3 -0.45 -0.04 -0.07 -0.04 1.68 1.08 2bdsA27 LYS 9 HE2 0.00 0.03 -0.08 -0.04 2.99 2.90 2bdsA27 LYS 9 HE3 -0.06 0.03 -0.06 -0.04 2.99 2.86 2bdsA27 PRO 10 HA 0.02 0.11 0.44 -0.51 4.44 4.50 2bdsA27 PRO 10 HB2 0.09 -0.01 0.12 -0.04 2.28 2.44 2bdsA27 PRO 10 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2bdsA27 PRO 10 HG2 0.08 0.02 0.03 -0.04 2.03 2.12 2bdsA27 PRO 10 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2bdsA27 PRO 10 HD2 0.13 0.08 0.17 -0.04 3.68 4.01 2bdsA27 PRO 10 HD3 0.05 0.28 0.04 -0.04 3.65 3.97 2bdsA27 GLY 11 H 0.16 0.09 0.11 -0.55 8.43 8.24 2bdsA27 GLY 11 HA2 0.07 -0.01 0.36 -0.51 4.01 3.91 2bdsA27 GLY 11 HA3 -0.05 0.05 0.51 -0.51 4.01 4.01 2bdsA27 ARG 12 H -1.20 0.20 0.22 -0.55 8.46 7.12 2bdsA27 ARG 12 HA -0.23 0.26 0.14 -0.75 4.34 3.76 2bdsA27 ARG 12 HB2 -0.20 -0.07 0.03 -0.04 1.90 1.62 2bdsA27 ARG 12 HB3 -0.20 0.08 -0.27 -0.04 1.80 1.38 2bdsA27 ARG 12 HG2 -0.22 -0.05 -0.15 -0.04 1.67 1.20 2bdsA27 ARG 12 HG3 -0.81 -0.08 -0.06 -0.04 1.67 0.68 2bdsA27 ARG 12 HD2 -0.09 0.01 -0.10 -0.04 3.22 3.00 2bdsA27 ARG 12 HD3 -0.03 0.00 -0.11 -0.04 3.22 3.05 2bdsA27 GLY 13 H -0.13 0.04 -0.45 -0.55 8.43 7.34 2bdsA27 GLY 13 HA2 -0.12 0.00 0.34 -0.51 4.01 3.72 2bdsA27 GLY 13 HA3 0.22 0.07 0.16 -0.51 4.01 3.95 2bdsA27 ASP 14 H 0.07 0.43 0.15 -0.55 8.40 8.50 2bdsA27 ASP 14 HA -0.04 0.30 0.56 -0.75 4.63 4.69 2bdsA27 ASP 14 HB2 0.29 -0.08 0.19 -0.04 2.71 3.06 2bdsA27 ASP 14 HB3 -0.04 -0.03 -0.06 -0.04 2.70 2.53 2bdsA27 LEU 15 H -0.11 0.30 -0.17 -0.55 8.37 7.84 2bdsA27 LEU 15 HA 0.04 0.21 0.98 -0.75 4.35 4.83 2bdsA27 LEU 15 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2bdsA27 LEU 15 HB3 -0.09 -0.35 0.30 -0.04 1.64 1.47 2bdsA27 LEU 15 HG 0.01 0.20 -0.21 -0.04 1.64 1.60 2bdsA27 LEU 15 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.77 2bdsA27 LEU 15 HD23 -0.04 -0.03 -0.22 -0.04 0.89 0.56 2bdsA27 TRP 16 H 0.31 0.50 0.42 -0.55 7.97 8.65 2bdsA27 TRP 16 HA -0.05 0.03 0.60 -0.75 4.62 4.44 2bdsA27 TRP 16 HB2 -0.08 0.14 0.12 -0.04 3.23 3.37 2bdsA27 TRP 16 HB3 -0.03 -0.06 -0.09 -0.04 3.23 3.01 2bdsA27 TRP 16 HD1 -0.16 0.20 -0.01 -0.04 7.22 7.21 2bdsA27 TRP 16 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.11 2bdsA27 TRP 16 HE3 -0.01 -0.03 -0.05 -0.04 7.59 7.45 2bdsA27 TRP 16 HZ2 -0.28 -0.02 -0.01 -0.04 7.44 7.09 2bdsA27 TRP 16 HZ3 0.01 0.01 0.00 -0.04 7.13 7.12 2bdsA27 TRP 16 HH2 0.00 -0.03 0.01 -0.04 7.19 7.14 2bdsA27 ILE 17 H 0.00 0.17 0.19 -0.55 8.25 8.06 2bdsA27 ILE 17 HA -0.01 0.07 0.41 -0.75 4.18 3.90 2bdsA27 ILE 17 HB -0.05 -0.01 0.10 -0.04 1.89 1.89 2bdsA27 ILE 17 HG12 -0.06 -0.02 -0.00 -0.04 1.49 1.37 2bdsA27 ILE 17 HG13 -0.08 0.10 0.02 -0.04 1.21 1.21 2bdsA27 ILE 17 HG23 -0.06 -0.01 0.04 -0.04 0.93 0.86 2bdsA27 ILE 17 HD13 -0.08 -0.00 0.05 -0.04 0.88 0.81 2bdsA27 LEU 18 H 0.13 -0.01 -0.33 -0.55 8.37 7.60 2bdsA27 LEU 18 HA -0.19 0.41 0.93 -0.75 4.35 4.74 2bdsA27 LEU 18 HB2 0.02 -0.09 0.06 -0.04 1.64 1.59 2bdsA27 LEU 18 HB3 -0.03 -0.02 0.16 -0.04 1.64 1.70 2bdsA27 LEU 18 HG -0.10 0.26 -0.48 -0.04 1.64 1.28 2bdsA27 LEU 18 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2bdsA27 LEU 18 HD23 -0.16 -0.01 0.03 -0.04 0.89 0.72 2bdsA27 ARG 19 H -0.01 0.55 0.05 -0.55 8.46 8.49 2bdsA27 ARG 19 HA 0.19 0.03 0.45 -0.75 4.34 4.25 2bdsA27 ARG 19 HB2 0.21 -0.15 -0.49 -0.04 1.90 1.43 2bdsA27 ARG 19 HB3 0.07 0.05 -0.25 -0.04 1.80 1.63 2bdsA27 ARG 19 HG2 0.07 -0.13 0.17 -0.04 1.67 1.74 2bdsA27 ARG 19 HG3 0.12 0.22 0.27 -0.04 1.67 2.24 2bdsA27 ARG 19 HD2 0.15 -0.07 -0.03 -0.04 3.22 3.23 2bdsA27 ARG 19 HD3 -0.33 0.12 0.05 -0.04 3.22 3.03 2bdsA27 GLY 20 H 0.26 0.07 0.15 -0.55 8.43 8.36 2bdsA27 GLY 20 HA2 0.37 0.20 0.81 -0.51 4.01 4.88 2bdsA27 GLY 20 HA3 0.13 -0.00 0.28 -0.51 4.01 3.91 2bdsA27 THR 21 H 0.08 -0.03 0.13 -0.55 8.28 7.92 2bdsA27 THR 21 HA 0.10 0.19 0.77 -0.75 4.39 4.70 2bdsA27 THR 21 HB -0.02 0.14 -0.03 -0.04 4.32 4.36 2bdsA27 THR 21 HG23 -0.12 0.05 -0.12 -0.04 1.22 0.98 2bdsA27 CYS 22 H 0.05 0.14 0.05 -0.55 8.50 8.19 2bdsA27 CYS 22 HA -0.56 0.13 0.59 -0.75 4.58 3.99 2bdsA27 CYS 22 HB2 -0.19 -0.03 0.00 -0.04 2.97 2.71 2bdsA27 CYS 22 HB3 -0.04 0.08 -0.08 -0.04 2.97 2.89 2bdsA27 PRO 23 HA -0.02 0.12 0.26 -0.51 4.44 4.28 2bdsA27 PRO 23 HB2 0.15 -0.29 0.09 -0.04 2.28 2.18 2bdsA27 PRO 23 HB3 0.08 0.10 0.15 -0.04 2.02 2.30 2bdsA27 PRO 23 HG2 0.12 0.01 0.04 -0.04 2.03 2.16 2bdsA27 PRO 23 HG3 -0.01 0.11 0.08 -0.04 2.03 2.16 2bdsA27 PRO 23 HD2 -0.52 0.09 0.15 -0.04 3.68 3.36 2bdsA27 PRO 23 HD3 -1.03 0.21 0.20 -0.04 3.65 2.98 2bdsA27 GLY 24 H 0.05 0.15 0.16 -0.55 8.43 8.25 2bdsA27 GLY 24 HA2 0.05 0.28 0.84 -0.51 4.01 4.68 2bdsA27 GLY 24 HA3 0.04 0.08 0.35 -0.51 4.01 3.96 2bdsA27 GLY 25 H 0.10 0.01 0.02 -0.55 8.43 8.01 2bdsA27 GLY 25 HA2 0.01 0.27 0.82 -0.51 4.01 4.59 2bdsA27 GLY 25 HA3 0.04 0.03 0.30 -0.51 4.01 3.88 2bdsA27 TYR 26 H 0.13 -0.06 -0.15 -0.55 8.29 7.66 2bdsA27 TYR 26 HA -0.11 0.24 0.74 -0.75 4.56 4.67 2bdsA27 TYR 26 HB2 -0.16 -0.09 0.02 -0.04 3.06 2.79 2bdsA27 TYR 26 HB3 -0.86 0.04 -0.11 -0.04 2.98 2.01 2bdsA27 TYR 26 HD2 -0.11 -0.05 -0.06 -0.04 7.15 6.89 2bdsA27 TYR 26 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 2bdsA27 GLY 27 H 0.02 -0.06 -0.19 -0.55 8.43 7.66 2bdsA27 GLY 27 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 2bdsA27 GLY 27 HA3 -0.02 0.19 0.65 -0.51 4.01 4.32 2bdsA27 TYR 28 H -0.03 -0.13 -0.22 -0.55 8.29 7.35 2bdsA27 TYR 28 HA 0.07 0.11 0.39 -0.75 4.56 4.38 2bdsA27 TYR 28 HB2 -0.00 -0.00 -0.10 -0.04 3.06 2.92 2bdsA27 TYR 28 HB3 0.02 0.03 0.03 -0.04 2.98 3.01 2bdsA27 TYR 28 HD2 -0.02 0.05 -0.25 -0.04 7.15 6.89 2bdsA27 TYR 28 HE2 0.02 0.05 -0.15 -0.04 6.85 6.73 2bdsA27 THR 29 H 0.21 0.20 0.22 -0.55 8.28 8.36 2bdsA27 THR 29 HA 0.10 0.09 0.49 -0.75 4.39 4.31 2bdsA27 THR 29 HB 0.07 -0.05 0.00 -0.04 4.32 4.30 2bdsA27 THR 29 HG23 0.07 0.07 -0.05 -0.04 1.22 1.27 2bdsA27 SER 30 H 0.14 0.10 0.16 -0.55 8.46 8.30 2bdsA27 SER 30 HA 0.07 0.15 0.76 -0.75 4.49 4.72 2bdsA27 SER 30 HB2 0.13 -0.03 -0.04 -0.04 3.95 3.98 2bdsA27 SER 30 HB3 0.08 0.04 0.04 -0.04 3.93 4.05 2bdsA27 ASN 31 H 0.04 0.32 0.20 -0.55 8.53 8.53 2bdsA27 ASN 31 HA -0.12 0.03 0.92 -0.75 4.76 4.84 2bdsA27 ASN 31 HB2 -0.81 0.09 -0.21 -0.04 2.88 1.91 2bdsA27 ASN 31 HB3 -0.36 -0.07 0.01 -0.04 2.79 2.33 2bdsA27 ASN 31 HD21 0.04 -0.18 -0.70 -0.04 7.03 6.15 2bdsA27 ASN 31 HD22 0.04 0.01 -0.26 -0.04 7.74 7.49 2bdsA27 CYS 32 H -0.24 0.43 0.22 -0.55 8.50 8.36 2bdsA27 CYS 32 HA -0.11 0.13 0.93 -0.75 4.58 4.78 2bdsA27 CYS 32 HB2 -0.06 0.04 -0.09 -0.04 2.97 2.82 2bdsA27 CYS 32 HB3 -0.10 -0.09 0.11 -0.04 2.97 2.85 2bdsA27 TYR 33 H 0.09 0.17 0.19 -0.55 8.29 8.19 2bdsA27 TYR 33 HA 0.05 0.15 0.78 -0.75 4.56 4.78 2bdsA27 TYR 33 HB2 0.00 -0.04 0.13 -0.04 3.06 3.12 2bdsA27 TYR 33 HB3 0.04 0.04 0.02 -0.04 2.98 3.04 2bdsA27 TYR 33 HD2 0.00 0.00 -0.06 -0.04 7.15 7.06 2bdsA27 TYR 33 HE2 -0.06 -0.08 -0.12 -0.04 6.85 6.54 2bdsA27 LYS 34 H 0.20 0.43 0.08 -0.55 8.42 8.57 2bdsA27 LYS 34 HA 0.15 0.02 0.55 -0.75 4.32 4.29 2bdsA27 LYS 34 HB2 0.09 0.05 0.07 -0.04 1.87 2.03 2bdsA27 LYS 34 HB3 0.08 0.04 0.02 -0.04 1.79 1.90 2bdsA27 LYS 34 HG2 0.08 -0.00 -0.18 -0.04 1.46 1.31 2bdsA27 LYS 34 HG3 0.05 0.00 -0.12 -0.04 1.46 1.36 2bdsA27 LYS 34 HD2 0.04 0.02 -0.20 -0.04 1.69 1.51 2bdsA27 LYS 34 HD3 0.04 -0.03 -0.72 -0.04 1.68 0.94 2bdsA27 LYS 34 HE2 -0.01 -0.13 -0.17 -0.04 2.99 2.64 2bdsA27 LYS 34 HE3 0.02 0.02 -0.16 -0.04 2.99 2.84 2bdsA27 TRP 35 H 0.35 0.04 0.06 -0.55 7.97 7.86 2bdsA27 TRP 35 HA 0.05 0.18 0.20 -0.75 4.62 4.30 2bdsA27 TRP 35 HB2 0.03 -0.04 0.13 -0.04 3.23 3.31 2bdsA27 TRP 35 HB3 0.03 0.02 -0.05 -0.04 3.23 3.19 2bdsA27 TRP 35 HD1 0.07 0.23 -0.04 -0.04 7.22 7.44 2bdsA27 TRP 35 HE1 0.03 -0.16 -0.62 -0.04 10.20 9.41 2bdsA27 TRP 35 HE3 0.02 0.00 -0.03 -0.04 7.59 7.54 2bdsA27 TRP 35 HZ2 0.01 -0.03 -0.07 -0.04 7.44 7.31 2bdsA27 TRP 35 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.07 2bdsA27 TRP 35 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2bdsA27 PRO 36 HA -1.21 -0.01 0.34 -0.51 4.44 3.05 2bdsA27 PRO 36 HB2 -0.38 0.17 0.17 -0.04 2.28 2.19 2bdsA27 PRO 36 HB3 -0.67 -0.04 0.16 -0.04 2.02 1.43 2bdsA27 PRO 36 HG2 -0.13 0.05 0.11 -0.04 2.03 2.02 2bdsA27 PRO 36 HG3 -0.14 -0.02 0.11 -0.04 2.03 1.93 2bdsA27 PRO 36 HD2 -0.03 0.11 0.33 -0.04 3.68 4.06 2bdsA27 PRO 36 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 2bdsA27 ASN 37 H 0.01 0.29 -0.13 -0.55 8.53 8.16 2bdsA27 ASN 37 HA 0.01 0.00 0.44 -0.75 4.76 4.45 2bdsA27 ASN 37 HB2 0.03 0.06 -0.04 -0.04 2.88 2.89 2bdsA27 ASN 37 HB3 0.03 0.02 0.12 -0.04 2.79 2.92 2bdsA27 ASN 37 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 2bdsA27 ASN 37 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 2bdsA27 ILE 38 H 0.09 0.56 0.22 -0.55 8.25 8.57 2bdsA27 ILE 38 HA 0.05 -0.05 0.48 -0.75 4.18 3.90 2bdsA27 ILE 38 HB 0.12 -0.00 0.03 -0.04 1.89 2.00 2bdsA27 ILE 38 HG12 -0.09 -0.16 -0.45 -0.04 1.49 0.74 2bdsA27 ILE 38 HG13 -0.27 0.31 -0.26 -0.04 1.21 0.94 2bdsA27 ILE 38 HG23 0.17 0.10 -0.39 -0.04 0.93 0.76 2bdsA27 ILE 38 HD13 -0.56 -0.02 -0.39 -0.04 0.88 -0.13 2bdsA27 CYS 39 H -0.04 0.33 0.09 -0.55 8.50 8.33 2bdsA27 CYS 39 HA 0.10 0.32 1.04 -0.75 4.58 5.29 2bdsA27 CYS 39 HB2 0.06 0.10 -0.24 -0.04 2.97 2.85 2bdsA27 CYS 39 HB3 0.01 0.01 -0.37 -0.04 2.97 2.58 2bdsA27 CYS 40 H 0.14 0.66 0.21 -0.55 8.50 8.96 2bdsA27 CYS 40 HA -0.31 -0.07 0.44 -0.75 4.58 3.88 2bdsA27 CYS 40 HB2 -0.42 -0.01 0.05 -0.04 2.97 2.56 2bdsA27 CYS 40 HB3 -0.78 0.00 0.04 -0.04 2.97 2.20 2bdsA27 TYR 41 H -0.09 0.17 0.48 -0.55 8.29 8.30 2bdsA27 TYR 41 HA 0.10 0.15 0.58 -0.75 4.56 4.64 2bdsA27 TYR 41 HB2 -0.03 -0.11 0.02 -0.04 3.06 2.89 2bdsA27 TYR 41 HB3 0.04 -0.08 0.05 -0.04 2.98 2.95 2bdsA27 TYR 41 HD2 0.04 -0.01 -0.23 -0.04 7.15 6.91 2bdsA27 TYR 41 HE2 0.14 0.03 -0.16 -0.04 6.85 6.82 2bdsA27 PRO 42 HA 0.18 0.02 0.40 -0.51 4.44 4.53 2bdsA27 PRO 42 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 2bdsA27 PRO 42 HB3 0.10 0.01 0.11 -0.04 2.02 2.20 2bdsA27 PRO 42 HG2 0.08 0.08 0.04 -0.04 2.03 2.19 2bdsA27 PRO 42 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 2bdsA27 PRO 42 HD2 0.28 0.11 0.13 -0.04 3.68 4.17 2bdsA27 PRO 42 HD3 0.20 -0.11 0.47 -0.04 3.65 4.17 2bdsA27 HIS 43 H -0.48 0.10 0.09 -0.55 8.41 7.58 2bdsA27 HIS 43 HA -0.20 0.23 0.65 -0.75 4.63 4.56 2bdsA27 HIS 43 HB2 -0.40 -0.01 -0.12 -0.04 3.26 2.68 2bdsA27 HIS 43 HB3 -1.72 0.02 0.14 -0.04 3.20 1.59 2bdsA27 HIS 43 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 2bdsA27 HIS 43 HE1 0.18 0.15 -0.01 -0.04 7.75 8.03