============================================================================= 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 10.816 3.943 -3.584 -99.200 -91.000 TRP 16 1.040 -3.650 -0.924 -2.821 -99.200 -91.000 TRP6 16 1.020 -5.777 -1.539 -3.503 -99.200 -91.000 TYR 26 0.840 -6.272 -6.883 -4.645 -99.200 -91.000 TYR 28 0.840 -1.908 -5.445 -0.688 -99.200 -91.000 TYR 33 0.840 -2.769 1.579 5.933 -99.200 -91.000 TRP 35 1.040 -6.758 9.015 4.572 -99.200 -91.000 TRP6 35 1.020 -8.311 10.692 4.958 -99.200 -91.000 TYR 41 0.840 6.064 -3.129 1.387 -99.200 -91.000 HIS 43 0.900 8.780 -4.754 -2.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdsA1 ALA 1 HA -0.13 -0.04 0.22 -0.75 4.34 3.64 1bdsA1 ALA 1 HB3 -0.11 -0.04 0.08 -0.04 1.41 1.29 1bdsA1 ALA 2 H -0.11 -0.35 0.36 -0.55 8.40 7.74 1bdsA1 ALA 2 HA -0.10 0.06 0.05 -0.75 4.34 3.60 1bdsA1 ALA 2 HB3 -0.11 -0.01 0.25 -0.04 1.41 1.51 1bdsA1 PRO 3 HA -0.22 0.18 0.80 -0.51 4.44 4.70 1bdsA1 PRO 3 HB2 -0.31 0.00 0.19 -0.04 2.28 2.13 1bdsA1 PRO 3 HB3 -0.14 0.03 0.17 -0.04 2.02 2.03 1bdsA1 PRO 3 HG2 -0.13 -0.01 0.06 -0.04 2.03 1.91 1bdsA1 PRO 3 HG3 -0.09 0.03 0.07 -0.04 2.03 2.00 1bdsA1 PRO 3 HD2 -0.12 0.04 0.20 -0.04 3.68 3.75 1bdsA1 PRO 3 HD3 -0.10 0.15 0.07 -0.04 3.65 3.74 1bdsA1 CYS 4 H -0.20 0.36 -0.67 -0.55 8.50 7.44 1bdsA1 CYS 4 HA -0.51 0.01 -0.03 -0.75 4.58 3.30 1bdsA1 CYS 4 HB2 -0.10 -0.02 -0.00 -0.04 2.97 2.81 1bdsA1 CYS 4 HB3 -0.10 -0.04 0.03 -0.04 2.97 2.82 1bdsA1 PHE 5 H -0.47 0.03 0.10 -0.55 8.34 7.44 1bdsA1 PHE 5 HA 0.10 0.11 -0.09 -0.75 4.62 3.99 1bdsA1 PHE 5 HB2 0.03 -0.06 -0.09 -0.04 3.15 2.99 1bdsA1 PHE 5 HB3 0.06 0.13 -0.04 -0.04 3.06 3.16 1bdsA1 PHE 5 HD2 0.02 -0.07 -0.16 -0.04 7.28 7.03 1bdsA1 PHE 5 HE2 0.00 -0.05 0.05 -0.04 7.38 7.35 1bdsA1 PHE 5 HZ 0.00 -0.06 0.03 -0.04 7.32 7.25 1bdsA1 CYS 6 H 0.22 0.44 0.08 -0.55 8.50 8.69 1bdsA1 CYS 6 HA 0.03 0.18 0.74 -0.75 4.58 4.78 1bdsA1 CYS 6 HB2 -0.53 0.10 -0.04 -0.04 2.97 2.46 1bdsA1 CYS 6 HB3 -0.34 -0.09 -0.04 -0.04 2.97 2.47 1bdsA1 SER 7 H -0.08 0.15 0.07 -0.55 8.46 8.06 1bdsA1 SER 7 HA 0.00 0.10 0.27 -0.75 4.49 4.12 1bdsA1 SER 7 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 1bdsA1 SER 7 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1bdsA1 GLY 8 H -0.00 0.20 0.13 -0.55 8.43 8.20 1bdsA1 GLY 8 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.86 1bdsA1 GLY 8 HA3 -0.02 0.19 0.79 -0.51 4.01 4.46 1bdsA1 LYS 9 H -0.03 0.15 -0.73 -0.55 8.42 7.25 1bdsA1 LYS 9 HA 0.08 0.17 0.64 -0.75 4.32 4.46 1bdsA1 LYS 9 HB2 -0.22 -0.14 -0.06 -0.04 1.87 1.40 1bdsA1 LYS 9 HB3 0.30 0.15 -0.03 -0.04 1.79 2.16 1bdsA1 LYS 9 HG2 0.08 0.02 -0.08 -0.04 1.46 1.44 1bdsA1 LYS 9 HG3 -0.03 0.00 -0.38 -0.04 1.46 1.01 1bdsA1 LYS 9 HD2 -0.36 -0.02 -0.22 -0.04 1.69 1.06 1bdsA1 LYS 9 HD3 -1.15 -0.02 -0.11 -0.04 1.68 0.36 1bdsA1 LYS 9 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.86 1bdsA1 LYS 9 HE3 -0.10 0.04 -0.09 -0.04 2.99 2.81 1bdsA1 PRO 10 HA 0.13 0.09 0.42 -0.51 4.44 4.58 1bdsA1 PRO 10 HB2 0.13 0.01 0.12 -0.04 2.28 2.50 1bdsA1 PRO 10 HB3 0.05 0.02 0.13 -0.04 2.02 2.17 1bdsA1 PRO 10 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 1bdsA1 PRO 10 HG3 0.05 0.03 0.06 -0.04 2.03 2.14 1bdsA1 PRO 10 HD2 0.13 0.07 0.19 -0.04 3.68 4.04 1bdsA1 PRO 10 HD3 0.07 0.36 0.22 -0.04 3.65 4.26 1bdsA1 GLY 11 H 0.24 0.08 0.10 -0.55 8.43 8.30 1bdsA1 GLY 11 HA2 0.15 -0.02 0.35 -0.51 4.01 3.98 1bdsA1 GLY 11 HA3 0.18 0.04 0.24 -0.51 4.01 3.96 1bdsA1 ARG 12 H -0.50 0.28 0.27 -0.55 8.46 7.96 1bdsA1 ARG 12 HA -0.33 0.26 0.13 -0.75 4.34 3.65 1bdsA1 ARG 12 HB2 -0.27 0.16 -0.02 -0.04 1.90 1.73 1bdsA1 ARG 12 HB3 -0.26 0.06 -0.31 -0.04 1.80 1.24 1bdsA1 ARG 12 HG2 -0.50 -0.10 -0.15 -0.04 1.67 0.88 1bdsA1 ARG 12 HG3 -1.27 -0.04 -0.10 -0.04 1.67 0.22 1bdsA1 ARG 12 HD2 -0.15 0.01 -0.07 -0.04 3.22 2.97 1bdsA1 ARG 12 HD3 -0.11 -0.11 -0.08 -0.04 3.22 2.88 1bdsA1 GLY 13 H -0.14 0.31 -0.16 -0.55 8.43 7.89 1bdsA1 GLY 13 HA2 -0.17 0.04 -0.08 -0.51 4.01 3.29 1bdsA1 GLY 13 HA3 0.16 -0.00 0.33 -0.51 4.01 3.99 1bdsA1 ASP 14 H 0.08 0.44 0.17 -0.55 8.40 8.54 1bdsA1 ASP 14 HA -0.01 0.09 0.53 -0.75 4.63 4.48 1bdsA1 ASP 14 HB2 0.41 -0.05 0.20 -0.04 2.71 3.23 1bdsA1 ASP 14 HB3 0.13 0.01 -0.06 -0.04 2.70 2.74 1bdsA1 LEU 15 H -0.09 -0.23 0.34 -0.55 8.37 7.84 1bdsA1 LEU 15 HA 0.03 0.16 1.11 -0.75 4.35 4.90 1bdsA1 LEU 15 HB2 -0.06 -0.03 0.17 -0.04 1.64 1.68 1bdsA1 LEU 15 HB3 -0.10 -0.08 0.28 -0.04 1.64 1.69 1bdsA1 LEU 15 HG -0.04 0.11 -0.31 -0.04 1.64 1.35 1bdsA1 LEU 15 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 1bdsA1 LEU 15 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 1bdsA1 TRP 16 H 0.25 0.38 0.43 -0.55 7.97 8.48 1bdsA1 TRP 16 HA -0.06 0.06 0.82 -0.75 4.62 4.69 1bdsA1 TRP 16 HB2 -0.14 0.03 -0.00 -0.04 3.23 3.08 1bdsA1 TRP 16 HB3 -0.08 0.00 0.01 -0.04 3.23 3.12 1bdsA1 TRP 16 HD1 -0.13 0.18 -0.15 -0.04 7.22 7.07 1bdsA1 TRP 16 HE1 0.25 0.02 -0.07 -0.04 10.20 10.36 1bdsA1 TRP 16 HE3 -0.06 -0.04 0.03 -0.04 7.59 7.48 1bdsA1 TRP 16 HZ2 -0.71 0.00 -0.01 -0.04 7.44 6.68 1bdsA1 TRP 16 HZ3 -0.08 -0.01 0.01 -0.04 7.13 7.00 1bdsA1 TRP 16 HH2 -0.40 -0.02 0.01 -0.04 7.19 6.74 1bdsA1 ILE 17 H 0.21 0.07 0.07 -0.55 8.25 8.05 1bdsA1 ILE 17 HA 0.01 0.18 0.71 -0.75 4.18 4.33 1bdsA1 ILE 17 HB 0.01 0.01 0.12 -0.04 1.89 1.99 1bdsA1 ILE 17 HG12 -0.08 0.07 -0.05 -0.04 1.49 1.39 1bdsA1 ILE 17 HG13 -0.02 -0.05 0.10 -0.04 1.21 1.21 1bdsA1 ILE 17 HG23 -0.05 0.04 0.10 -0.04 0.93 0.97 1bdsA1 ILE 17 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 1bdsA1 LEU 18 H -0.05 0.11 0.15 -0.55 8.37 8.03 1bdsA1 LEU 18 HA -0.17 0.02 -0.13 -0.75 4.35 3.31 1bdsA1 LEU 18 HB2 -0.19 -0.08 0.22 -0.04 1.64 1.54 1bdsA1 LEU 18 HB3 -0.50 -0.00 0.16 -0.04 1.64 1.25 1bdsA1 LEU 18 HG -0.15 0.08 0.26 -0.04 1.64 1.80 1bdsA1 LEU 18 HD13 -0.05 -0.02 0.09 -0.04 0.93 0.92 1bdsA1 LEU 18 HD23 -0.18 -0.02 0.10 -0.04 0.89 0.75 1bdsA1 ARG 19 H 0.11 0.78 0.47 -0.55 8.46 9.26 1bdsA1 ARG 19 HA 0.14 0.08 0.69 -0.75 4.34 4.49 1bdsA1 ARG 19 HB2 0.11 0.05 -0.06 -0.04 1.90 1.96 1bdsA1 ARG 19 HB3 0.04 0.20 -0.06 -0.04 1.80 1.94 1bdsA1 ARG 19 HG2 0.09 -0.01 0.03 -0.04 1.67 1.73 1bdsA1 ARG 19 HG3 0.15 -0.06 -0.43 -0.04 1.67 1.29 1bdsA1 ARG 19 HD2 0.37 -0.07 -0.06 -0.04 3.22 3.42 1bdsA1 ARG 19 HD3 -0.05 0.01 -0.04 -0.04 3.22 3.10 1bdsA1 GLY 20 H 0.20 0.15 0.05 -0.55 8.43 8.28 1bdsA1 GLY 20 HA2 0.29 0.12 0.58 -0.51 4.01 4.49 1bdsA1 GLY 20 HA3 0.14 -0.00 0.28 -0.51 4.01 3.92 1bdsA1 THR 21 H 0.10 0.06 -0.14 -0.55 8.28 7.76 1bdsA1 THR 21 HA 0.23 0.16 0.58 -0.75 4.39 4.60 1bdsA1 THR 21 HB 0.01 0.12 -0.09 -0.04 4.32 4.32 1bdsA1 THR 21 HG23 -0.02 0.04 -0.16 -0.04 1.22 1.04 1bdsA1 CYS 22 H -0.00 0.13 0.01 -0.55 8.50 8.10 1bdsA1 CYS 22 HA -0.57 0.14 0.56 -0.75 4.58 3.95 1bdsA1 CYS 22 HB2 -0.27 -0.03 0.01 -0.04 2.97 2.64 1bdsA1 CYS 22 HB3 -0.14 0.08 -0.11 -0.04 2.97 2.75 1bdsA1 PRO 23 HA -0.07 0.06 0.38 -0.51 4.44 4.30 1bdsA1 PRO 23 HB2 0.06 -0.11 -0.01 -0.04 2.28 2.18 1bdsA1 PRO 23 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1bdsA1 PRO 23 HG2 -0.88 0.04 0.07 -0.04 2.03 1.22 1bdsA1 PRO 23 HG3 -0.42 0.08 0.08 -0.04 2.03 1.73 1bdsA1 PRO 23 HD2 -1.17 0.09 0.18 -0.04 3.68 2.75 1bdsA1 PRO 23 HD3 -1.03 0.20 0.19 -0.04 3.65 2.97 1bdsA1 GLY 24 H 0.02 0.15 0.18 -0.55 8.43 8.24 1bdsA1 GLY 24 HA2 0.04 0.21 0.45 -0.51 4.01 4.20 1bdsA1 GLY 24 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1bdsA1 GLY 25 H 0.10 -0.00 -0.26 -0.55 8.43 7.72 1bdsA1 GLY 25 HA2 0.04 0.20 0.48 -0.51 4.01 4.22 1bdsA1 GLY 25 HA3 0.07 0.00 0.24 -0.51 4.01 3.81 1bdsA1 TYR 26 H 0.18 0.09 -0.49 -0.55 8.29 7.52 1bdsA1 TYR 26 HA -0.06 0.12 0.36 -0.75 4.56 4.22 1bdsA1 TYR 26 HB2 -0.13 0.07 0.07 -0.04 3.06 3.03 1bdsA1 TYR 26 HB3 -0.50 0.03 -0.07 -0.04 2.98 2.40 1bdsA1 TYR 26 HD2 -0.04 -0.06 -0.10 -0.04 7.15 6.92 1bdsA1 TYR 26 HE2 0.16 0.01 -0.03 -0.04 6.85 6.95 1bdsA1 GLY 27 H 0.01 -0.00 0.02 -0.55 8.43 7.90 1bdsA1 GLY 27 HA2 -0.01 0.05 0.18 -0.51 4.01 3.73 1bdsA1 GLY 27 HA3 -0.06 0.17 0.77 -0.51 4.01 4.38 1bdsA1 TYR 28 H -0.08 -0.16 0.08 -0.55 8.29 7.58 1bdsA1 TYR 28 HA 0.05 0.14 0.61 -0.75 4.56 4.61 1bdsA1 TYR 28 HB2 -0.03 -0.04 -0.03 -0.04 3.06 2.91 1bdsA1 TYR 28 HB3 0.01 0.12 0.12 -0.04 2.98 3.19 1bdsA1 TYR 28 HD2 -0.09 0.06 -0.30 -0.04 7.15 6.77 1bdsA1 TYR 28 HE2 -0.12 0.05 -0.12 -0.04 6.85 6.61 1bdsA1 THR 29 H 0.21 0.26 0.32 -0.55 8.28 8.52 1bdsA1 THR 29 HA 0.09 0.06 0.22 -0.75 4.39 4.01 1bdsA1 THR 29 HB 0.06 -0.05 0.00 -0.04 4.32 4.30 1bdsA1 THR 29 HG23 0.06 0.03 0.04 -0.04 1.22 1.31 1bdsA1 SER 30 H 0.14 0.06 0.13 -0.55 8.46 8.23 1bdsA1 SER 30 HA 0.07 0.16 0.83 -0.75 4.49 4.79 1bdsA1 SER 30 HB2 0.11 0.02 -0.03 -0.04 3.95 4.01 1bdsA1 SER 30 HB3 0.09 0.04 0.04 -0.04 3.93 4.06 1bdsA1 ASN 31 H 0.09 0.30 0.24 -0.55 8.53 8.61 1bdsA1 ASN 31 HA -0.02 -0.05 0.77 -0.75 4.76 4.71 1bdsA1 ASN 31 HB2 -0.47 0.11 -0.04 -0.04 2.88 2.44 1bdsA1 ASN 31 HB3 -0.30 -0.05 0.12 -0.04 2.79 2.52 1bdsA1 ASN 31 HD21 -0.12 -0.01 -0.21 -0.04 7.03 6.65 1bdsA1 ASN 31 HD22 0.10 0.03 -0.15 -0.04 7.74 7.68 1bdsA1 CYS 32 H -0.13 0.46 0.36 -0.55 8.50 8.63 1bdsA1 CYS 32 HA 0.15 0.17 0.92 -0.75 4.58 5.06 1bdsA1 CYS 32 HB2 0.02 -0.02 0.11 -0.04 2.97 3.04 1bdsA1 CYS 32 HB3 -0.06 -0.03 0.05 -0.04 2.97 2.90 1bdsA1 TYR 33 H 0.17 0.17 0.19 -0.55 8.29 8.28 1bdsA1 TYR 33 HA 0.06 0.14 0.43 -0.75 4.56 4.43 1bdsA1 TYR 33 HB2 0.01 -0.02 0.14 -0.04 3.06 3.15 1bdsA1 TYR 33 HB3 0.05 0.03 -0.02 -0.04 2.98 3.00 1bdsA1 TYR 33 HD2 0.02 0.03 -0.11 -0.04 7.15 7.06 1bdsA1 TYR 33 HE2 -0.04 -0.01 -0.33 -0.04 6.85 6.44 1bdsA1 LYS 34 H 0.17 0.41 0.14 -0.55 8.42 8.58 1bdsA1 LYS 34 HA 0.15 0.14 0.88 -0.75 4.32 4.74 1bdsA1 LYS 34 HB2 0.07 -0.06 -0.08 -0.04 1.87 1.75 1bdsA1 LYS 34 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 1bdsA1 LYS 34 HG2 0.07 0.01 -0.08 -0.04 1.46 1.41 1bdsA1 LYS 34 HG3 0.08 0.14 -0.55 -0.04 1.46 1.09 1bdsA1 LYS 34 HD2 0.04 -0.03 -0.26 -0.04 1.69 1.40 1bdsA1 LYS 34 HD3 0.05 0.01 -0.14 -0.04 1.68 1.56 1bdsA1 LYS 34 HE2 0.06 0.00 -0.10 -0.04 2.99 2.91 1bdsA1 LYS 34 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.85 1bdsA1 TRP 35 H 0.35 0.10 0.05 -0.55 7.97 7.91 1bdsA1 TRP 35 HA 0.05 0.09 0.32 -0.75 4.62 4.33 1bdsA1 TRP 35 HB2 0.04 -0.00 0.13 -0.04 3.23 3.36 1bdsA1 TRP 35 HB3 0.03 0.04 -0.04 -0.04 3.23 3.22 1bdsA1 TRP 35 HD1 0.08 0.15 -0.10 -0.04 7.22 7.32 1bdsA1 TRP 35 HE1 0.05 -0.04 -0.27 -0.04 10.20 9.90 1bdsA1 TRP 35 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 1bdsA1 TRP 35 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.36 1bdsA1 TRP 35 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1bdsA1 TRP 35 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1bdsA1 PRO 36 HA -1.32 0.03 0.31 -0.51 4.44 2.96 1bdsA1 PRO 36 HB2 -0.43 -0.01 0.23 -0.04 2.28 2.03 1bdsA1 PRO 36 HB3 -0.84 0.01 0.14 -0.04 2.02 1.29 1bdsA1 PRO 36 HG2 -0.15 0.02 0.07 -0.04 2.03 1.93 1bdsA1 PRO 36 HG3 -0.16 0.01 0.08 -0.04 2.03 1.92 1bdsA1 PRO 36 HD2 -0.04 0.12 0.29 -0.04 3.68 4.01 1bdsA1 PRO 36 HD3 0.02 0.09 0.09 -0.04 3.65 3.81 1bdsA1 ASN 37 H 0.02 0.39 -0.04 -0.55 8.53 8.36 1bdsA1 ASN 37 HA -0.03 -0.02 -0.15 -0.75 4.76 3.80 1bdsA1 ASN 37 HB2 0.01 0.09 -0.04 -0.04 2.88 2.90 1bdsA1 ASN 37 HB3 0.01 0.20 0.27 -0.04 2.79 3.23 1bdsA1 ASN 37 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.83 1bdsA1 ASN 37 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67 1bdsA1 ILE 38 H 0.07 0.86 0.24 -0.55 8.25 8.87 1bdsA1 ILE 38 HA 0.00 -0.16 0.51 -0.75 4.18 3.78 1bdsA1 ILE 38 HB -0.07 0.04 0.06 -0.04 1.89 1.88 1bdsA1 ILE 38 HG12 -0.21 -0.18 -0.46 -0.04 1.49 0.60 1bdsA1 ILE 38 HG13 -0.43 0.46 0.06 -0.04 1.21 1.26 1bdsA1 ILE 38 HG23 0.08 0.01 -0.23 -0.04 0.93 0.75 1bdsA1 ILE 38 HD13 -1.17 -0.03 -0.27 -0.04 0.88 -0.63 1bdsA1 CYS 39 H -0.05 0.30 0.27 -0.55 8.50 8.47 1bdsA1 CYS 39 HA 0.12 0.08 0.69 -0.75 4.58 4.72 1bdsA1 CYS 39 HB2 0.05 0.01 -0.14 -0.04 2.97 2.85 1bdsA1 CYS 39 HB3 0.06 0.01 -0.39 -0.04 2.97 2.61 1bdsA1 CYS 40 H 0.10 0.54 0.28 -0.55 8.50 8.87 1bdsA1 CYS 40 HA -0.29 0.02 0.70 -0.75 4.58 4.25 1bdsA1 CYS 40 HB2 -0.45 -0.03 -0.10 -0.04 2.97 2.34 1bdsA1 CYS 40 HB3 -0.87 0.01 0.03 -0.04 2.97 2.10 1bdsA1 TYR 41 H -0.07 0.26 0.58 -0.55 8.29 8.51 1bdsA1 TYR 41 HA 0.11 0.17 0.61 -0.75 4.56 4.69 1bdsA1 TYR 41 HB2 -0.01 -0.11 -0.22 -0.04 3.06 2.69 1bdsA1 TYR 41 HB3 0.05 -0.08 0.00 -0.04 2.98 2.91 1bdsA1 TYR 41 HD2 0.03 -0.07 -0.26 -0.04 7.15 6.82 1bdsA1 TYR 41 HE2 0.09 0.03 -0.10 -0.04 6.85 6.83 1bdsA1 PRO 42 HA 0.18 0.02 0.38 -0.51 4.44 4.51 1bdsA1 PRO 42 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 1bdsA1 PRO 42 HB3 0.10 0.02 0.11 -0.04 2.02 2.20 1bdsA1 PRO 42 HG2 0.08 0.07 0.05 -0.04 2.03 2.19 1bdsA1 PRO 42 HG3 0.10 0.01 0.10 -0.04 2.03 2.21 1bdsA1 PRO 42 HD2 0.27 0.13 0.12 -0.04 3.68 4.15 1bdsA1 PRO 42 HD3 0.21 -0.14 0.57 -0.04 3.65 4.25 1bdsA1 HIS 43 H -0.53 0.18 0.08 -0.55 8.41 7.59 1bdsA1 HIS 43 HA -0.16 0.25 0.48 -0.75 4.63 4.46 1bdsA1 HIS 43 HB2 -0.31 0.02 -0.05 -0.04 3.26 2.89 1bdsA1 HIS 43 HB3 -1.28 0.00 0.06 -0.04 3.20 1.94 1bdsA1 HIS 43 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.86 1bdsA1 HIS 43 HE1 0.19 0.18 0.00 -0.04 7.75 8.07