============================================================================= 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 10.921 2.634 -3.583 -99.200 -91.000 TRP 16 1.040 -3.750 -0.976 -2.887 -99.200 -91.000 TRP6 16 1.020 -5.831 -1.571 -3.684 -99.200 -91.000 TYR 26 0.840 -5.538 -7.710 -4.956 -99.200 -91.000 TYR 28 0.840 -1.799 -5.533 -0.692 -99.200 -91.000 TYR 33 0.840 -2.673 1.901 5.705 -99.200 -91.000 TRP 35 1.040 -6.019 11.761 3.881 -99.200 -91.000 TRP6 35 1.020 -7.873 10.499 4.408 -99.200 -91.000 TYR 41 0.840 6.513 -2.981 1.562 -99.200 -91.000 HIS 43 0.900 8.203 -5.138 -1.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA17 ALA 1 HA -0.22 0.09 0.34 -0.75 4.34 3.80 2bdsA17 ALA 1 HB3 -0.31 -0.01 -0.05 -0.04 1.41 1.01 2bdsA17 ALA 2 H -0.12 0.13 0.22 -0.55 8.40 8.09 2bdsA17 ALA 2 HA -0.09 0.08 0.41 -0.75 4.34 3.98 2bdsA17 ALA 2 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.40 2bdsA17 PRO 3 HA -0.18 0.19 0.66 -0.51 4.44 4.60 2bdsA17 PRO 3 HB2 -0.30 0.03 0.25 -0.04 2.28 2.22 2bdsA17 PRO 3 HB3 -0.16 0.01 0.11 -0.04 2.02 1.94 2bdsA17 PRO 3 HG2 -0.13 -0.01 0.10 -0.04 2.03 1.95 2bdsA17 PRO 3 HG3 -0.10 0.03 0.09 -0.04 2.03 2.00 2bdsA17 PRO 3 HD2 -0.10 0.02 0.18 -0.04 3.68 3.74 2bdsA17 PRO 3 HD3 -0.09 0.20 0.17 -0.04 3.65 3.89 2bdsA17 CYS 4 H -0.14 0.89 -0.38 -0.55 8.50 8.32 2bdsA17 CYS 4 HA -0.27 0.00 0.33 -0.75 4.58 3.89 2bdsA17 CYS 4 HB2 -0.03 -0.06 -0.01 -0.04 2.97 2.82 2bdsA17 CYS 4 HB3 -0.05 0.07 -0.01 -0.04 2.97 2.94 2bdsA17 PHE 5 H 0.05 0.04 0.11 -0.55 8.34 7.98 2bdsA17 PHE 5 HA 0.13 0.08 0.10 -0.75 4.62 4.18 2bdsA17 PHE 5 HB2 0.02 -0.06 -0.07 -0.04 3.15 3.01 2bdsA17 PHE 5 HB3 0.06 0.18 0.00 -0.04 3.06 3.26 2bdsA17 PHE 5 HD2 0.02 -0.13 -0.09 -0.04 7.28 7.04 2bdsA17 PHE 5 HE2 0.00 -0.07 0.09 -0.04 7.38 7.36 2bdsA17 PHE 5 HZ -0.00 -0.07 0.06 -0.04 7.32 7.27 2bdsA17 CYS 6 H 0.14 0.40 0.03 -0.55 8.50 8.52 2bdsA17 CYS 6 HA -0.05 0.15 0.69 -0.75 4.58 4.62 2bdsA17 CYS 6 HB2 -1.23 0.13 -0.00 -0.04 2.97 1.82 2bdsA17 CYS 6 HB3 -0.44 -0.04 0.03 -0.04 2.97 2.48 2bdsA17 SER 7 H -0.11 0.12 0.09 -0.55 8.46 8.03 2bdsA17 SER 7 HA -0.01 0.06 0.39 -0.75 4.49 4.17 2bdsA17 SER 7 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2bdsA17 SER 7 HB3 -0.03 -0.01 0.18 -0.04 3.93 4.03 2bdsA17 GLY 8 H -0.00 0.17 0.16 -0.55 8.43 8.20 2bdsA17 GLY 8 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2bdsA17 GLY 8 HA3 -0.00 0.04 0.34 -0.51 4.01 3.89 2bdsA17 LYS 9 H -0.02 0.07 -1.58 -0.55 8.42 6.34 2bdsA17 LYS 9 HA 0.10 0.17 0.79 -0.75 4.32 4.62 2bdsA17 LYS 9 HB2 -0.25 -0.18 -0.12 -0.04 1.87 1.28 2bdsA17 LYS 9 HB3 0.24 0.14 -0.03 -0.04 1.79 2.10 2bdsA17 LYS 9 HG2 0.13 0.01 -0.02 -0.04 1.46 1.54 2bdsA17 LYS 9 HG3 0.00 0.03 -0.25 -0.04 1.46 1.21 2bdsA17 LYS 9 HD2 -0.25 -0.03 -0.06 -0.04 1.69 1.31 2bdsA17 LYS 9 HD3 -0.43 0.02 -0.03 -0.04 1.68 1.19 2bdsA17 LYS 9 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2bdsA17 LYS 9 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.85 2bdsA17 PRO 10 HA 0.17 0.09 0.41 -0.51 4.44 4.60 2bdsA17 PRO 10 HB2 0.14 0.01 0.05 -0.04 2.28 2.43 2bdsA17 PRO 10 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2bdsA17 PRO 10 HG2 0.10 0.02 0.02 -0.04 2.03 2.13 2bdsA17 PRO 10 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2bdsA17 PRO 10 HD2 0.15 0.09 0.19 -0.04 3.68 4.06 2bdsA17 PRO 10 HD3 0.08 0.37 0.08 -0.04 3.65 4.14 2bdsA17 GLY 11 H 0.35 0.09 0.11 -0.55 8.43 8.43 2bdsA17 GLY 11 HA2 0.17 -0.03 0.34 -0.51 4.01 3.98 2bdsA17 GLY 11 HA3 0.19 0.15 0.73 -0.51 4.01 4.58 2bdsA17 ARG 12 H -1.30 0.28 0.16 -0.55 8.46 7.05 2bdsA17 ARG 12 HA -0.53 0.20 0.18 -0.75 4.34 3.43 2bdsA17 ARG 12 HB2 -0.32 -0.07 -0.01 -0.04 1.90 1.46 2bdsA17 ARG 12 HB3 -0.32 0.06 -0.35 -0.04 1.80 1.14 2bdsA17 ARG 12 HG2 -0.23 -0.05 -0.12 -0.04 1.67 1.22 2bdsA17 ARG 12 HG3 -0.87 -0.00 -0.03 -0.04 1.67 0.73 2bdsA17 ARG 12 HD2 -0.13 0.02 -0.12 -0.04 3.22 2.96 2bdsA17 ARG 12 HD3 -0.06 -0.08 -0.12 -0.04 3.22 2.92 2bdsA17 GLY 13 H -0.21 0.15 -0.37 -0.55 8.43 7.45 2bdsA17 GLY 13 HA2 -0.02 0.13 0.61 -0.51 4.01 4.22 2bdsA17 GLY 13 HA3 0.20 0.01 0.12 -0.51 4.01 3.84 2bdsA17 ASP 14 H 0.13 0.38 0.22 -0.55 8.40 8.59 2bdsA17 ASP 14 HA -0.02 0.28 0.41 -0.75 4.63 4.54 2bdsA17 ASP 14 HB2 0.44 -0.08 0.19 -0.04 2.71 3.22 2bdsA17 ASP 14 HB3 -0.01 0.01 -0.09 -0.04 2.70 2.56 2bdsA17 LEU 15 H -0.11 0.24 -0.01 -0.55 8.37 7.94 2bdsA17 LEU 15 HA 0.00 0.16 1.05 -0.75 4.35 4.81 2bdsA17 LEU 15 HB2 -0.06 0.01 0.16 -0.04 1.64 1.72 2bdsA17 LEU 15 HB3 -0.10 -0.38 0.36 -0.04 1.64 1.48 2bdsA17 LEU 15 HG -0.05 0.23 -0.20 -0.04 1.64 1.58 2bdsA17 LEU 15 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.70 2bdsA17 LEU 15 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.77 2bdsA17 TRP 16 H 0.20 0.48 0.51 -0.55 7.97 8.62 2bdsA17 TRP 16 HA -0.07 0.05 0.68 -0.75 4.62 4.52 2bdsA17 TRP 16 HB2 -0.17 0.06 0.04 -0.04 3.23 3.13 2bdsA17 TRP 16 HB3 -0.11 -0.03 0.03 -0.04 3.23 3.08 2bdsA17 TRP 16 HD1 -0.14 0.24 0.00 -0.04 7.22 7.28 2bdsA17 TRP 16 HE1 0.25 -0.02 -0.04 -0.04 10.20 10.35 2bdsA17 TRP 16 HE3 -0.08 -0.07 0.07 -0.04 7.59 7.47 2bdsA17 TRP 16 HZ2 -0.39 -0.02 -0.02 -0.04 7.44 6.97 2bdsA17 TRP 16 HZ3 -0.08 -0.01 0.02 -0.04 7.13 7.02 2bdsA17 TRP 16 HH2 -0.24 -0.03 0.01 -0.04 7.19 6.89 2bdsA17 ILE 17 H 0.27 0.05 0.11 -0.55 8.25 8.12 2bdsA17 ILE 17 HA -0.03 0.19 0.61 -0.75 4.18 4.20 2bdsA17 ILE 17 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 2bdsA17 ILE 17 HG12 -0.01 0.03 0.09 -0.04 1.49 1.56 2bdsA17 ILE 17 HG13 0.17 -0.03 0.06 -0.04 1.21 1.36 2bdsA17 ILE 17 HG23 -0.06 0.03 0.06 -0.04 0.93 0.91 2bdsA17 ILE 17 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 2bdsA17 LEU 18 H -0.12 0.12 0.15 -0.55 8.37 7.97 2bdsA17 LEU 18 HA -0.32 -0.02 -0.12 -0.75 4.35 3.13 2bdsA17 LEU 18 HB2 -0.43 -0.07 0.19 -0.04 1.64 1.29 2bdsA17 LEU 18 HB3 -0.71 -0.03 0.18 -0.04 1.64 1.04 2bdsA17 LEU 18 HG -0.19 0.06 0.25 -0.04 1.64 1.72 2bdsA17 LEU 18 HD13 -0.09 -0.02 0.04 -0.04 0.93 0.81 2bdsA17 LEU 18 HD23 -0.19 -0.01 0.10 -0.04 0.89 0.74 2bdsA17 ARG 19 H -0.03 0.72 0.35 -0.55 8.46 8.95 2bdsA17 ARG 19 HA 0.02 0.11 0.82 -0.75 4.34 4.54 2bdsA17 ARG 19 HB2 0.01 0.07 -0.10 -0.04 1.90 1.84 2bdsA17 ARG 19 HB3 -0.03 0.09 -0.03 -0.04 1.80 1.79 2bdsA17 ARG 19 HG2 0.03 0.03 -0.15 -0.04 1.67 1.55 2bdsA17 ARG 19 HG3 0.09 -0.11 -0.52 -0.04 1.67 1.09 2bdsA17 ARG 19 HD2 0.36 -0.09 -0.04 -0.04 3.22 3.41 2bdsA17 ARG 19 HD3 -0.06 0.04 -0.04 -0.04 3.22 3.11 2bdsA17 GLY 20 H 0.07 0.15 0.11 -0.55 8.43 8.21 2bdsA17 GLY 20 HA2 0.20 0.12 0.51 -0.51 4.01 4.33 2bdsA17 GLY 20 HA3 0.10 0.00 0.28 -0.51 4.01 3.89 2bdsA17 THR 21 H 0.05 0.07 -0.14 -0.55 8.28 7.71 2bdsA17 THR 21 HA 0.23 0.12 0.46 -0.75 4.39 4.44 2bdsA17 THR 21 HB -0.00 0.15 -0.08 -0.04 4.32 4.35 2bdsA17 THR 21 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2bdsA17 CYS 22 H -0.05 0.13 0.04 -0.55 8.50 8.08 2bdsA17 CYS 22 HA -0.66 0.09 0.53 -0.75 4.58 3.78 2bdsA17 CYS 22 HB2 -0.30 -0.03 0.06 -0.04 2.97 2.66 2bdsA17 CYS 22 HB3 -0.14 0.08 -0.05 -0.04 2.97 2.82 2bdsA17 PRO 23 HA -0.15 0.09 0.22 -0.51 4.44 4.09 2bdsA17 PRO 23 HB2 -0.17 -0.10 0.04 -0.04 2.28 2.01 2bdsA17 PRO 23 HB3 -0.15 0.05 0.14 -0.04 2.02 2.02 2bdsA17 PRO 23 HG2 -0.65 0.02 0.03 -0.04 2.03 1.39 2bdsA17 PRO 23 HG3 -0.57 0.07 0.08 -0.04 2.03 1.57 2bdsA17 PRO 23 HD2 -1.18 0.07 0.16 -0.04 3.68 2.69 2bdsA17 PRO 23 HD3 -1.26 0.18 0.21 -0.04 3.65 2.75 2bdsA17 GLY 24 H -0.03 0.07 0.15 -0.55 8.43 8.07 2bdsA17 GLY 24 HA2 0.03 -0.09 0.18 -0.51 4.01 3.62 2bdsA17 GLY 24 HA3 0.02 -0.00 0.49 -0.51 4.01 4.01 2bdsA17 GLY 25 H 0.08 0.06 0.07 -0.55 8.43 8.10 2bdsA17 GLY 25 HA2 0.05 0.25 0.71 -0.51 4.01 4.50 2bdsA17 GLY 25 HA3 0.09 0.02 0.35 -0.51 4.01 3.95 2bdsA17 TYR 26 H 0.16 -0.02 -0.63 -0.55 8.29 7.25 2bdsA17 TYR 26 HA -0.08 0.22 0.75 -0.75 4.56 4.70 2bdsA17 TYR 26 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.81 2bdsA17 TYR 26 HB3 -0.45 0.02 -0.02 -0.04 2.98 2.48 2bdsA17 TYR 26 HD2 -0.13 -0.07 -0.24 -0.04 7.15 6.67 2bdsA17 TYR 26 HE2 0.10 0.02 -0.05 -0.04 6.85 6.87 2bdsA17 GLY 27 H 0.00 -0.10 0.07 -0.55 8.43 7.85 2bdsA17 GLY 27 HA2 0.00 0.08 0.22 -0.51 4.01 3.81 2bdsA17 GLY 27 HA3 -0.05 0.15 0.63 -0.51 4.01 4.23 2bdsA17 TYR 28 H -0.04 -0.21 0.11 -0.55 8.29 7.60 2bdsA17 TYR 28 HA 0.06 0.08 0.53 -0.75 4.56 4.48 2bdsA17 TYR 28 HB2 -0.02 0.02 -0.02 -0.04 3.06 3.00 2bdsA17 TYR 28 HB3 0.03 0.06 0.11 -0.04 2.98 3.14 2bdsA17 TYR 28 HD2 -0.04 0.05 -0.16 -0.04 7.15 6.95 2bdsA17 TYR 28 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.69 2bdsA17 THR 29 H 0.21 0.17 0.23 -0.55 8.28 8.35 2bdsA17 THR 29 HA 0.09 0.09 0.46 -0.75 4.39 4.28 2bdsA17 THR 29 HB 0.07 -0.03 -0.01 -0.04 4.32 4.31 2bdsA17 THR 29 HG23 0.06 0.04 0.01 -0.04 1.22 1.29 2bdsA17 SER 30 H 0.14 0.06 0.12 -0.55 8.46 8.23 2bdsA17 SER 30 HA 0.09 0.17 0.81 -0.75 4.49 4.81 2bdsA17 SER 30 HB2 0.15 0.05 -0.02 -0.04 3.95 4.09 2bdsA17 SER 30 HB3 0.10 0.04 0.04 -0.04 3.93 4.08 2bdsA17 ASN 31 H 0.11 0.29 0.21 -0.55 8.53 8.59 2bdsA17 ASN 31 HA 0.02 -0.05 0.93 -0.75 4.76 4.91 2bdsA17 ASN 31 HB2 -0.32 0.12 -0.12 -0.04 2.88 2.51 2bdsA17 ASN 31 HB3 -0.25 -0.05 0.05 -0.04 2.79 2.51 2bdsA17 ASN 31 HD21 0.07 0.10 -0.16 -0.04 7.03 7.00 2bdsA17 ASN 31 HD22 -0.12 -0.03 -0.17 -0.04 7.74 7.37 2bdsA17 CYS 32 H -0.08 0.43 0.33 -0.55 8.50 8.64 2bdsA17 CYS 32 HA 0.17 0.13 0.98 -0.75 4.58 5.10 2bdsA17 CYS 32 HB2 0.02 0.03 -0.04 -0.04 2.97 2.94 2bdsA17 CYS 32 HB3 -0.03 -0.11 0.11 -0.04 2.97 2.91 2bdsA17 TYR 33 H 0.26 0.17 0.20 -0.55 8.29 8.36 2bdsA17 TYR 33 HA 0.04 0.11 0.93 -0.75 4.56 4.88 2bdsA17 TYR 33 HB2 0.04 -0.02 0.13 -0.04 3.06 3.17 2bdsA17 TYR 33 HB3 0.09 0.03 0.03 -0.04 2.98 3.09 2bdsA17 TYR 33 HD2 0.03 0.01 -0.16 -0.04 7.15 6.99 2bdsA17 TYR 33 HE2 -0.04 0.03 -0.35 -0.04 6.85 6.45 2bdsA17 LYS 34 H 0.09 0.34 0.07 -0.55 8.42 8.37 2bdsA17 LYS 34 HA 0.14 0.15 0.78 -0.75 4.32 4.65 2bdsA17 LYS 34 HB2 0.05 -0.07 -0.12 -0.04 1.87 1.69 2bdsA17 LYS 34 HB3 0.07 0.05 0.07 -0.04 1.79 1.94 2bdsA17 LYS 34 HG2 0.06 -0.00 -0.04 -0.04 1.46 1.45 2bdsA17 LYS 34 HG3 0.08 0.18 -0.34 -0.04 1.46 1.34 2bdsA17 LYS 34 HD2 0.03 -0.05 -0.27 -0.04 1.69 1.36 2bdsA17 LYS 34 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 2bdsA17 LYS 34 HE2 0.06 0.01 -0.10 -0.04 2.99 2.91 2bdsA17 LYS 34 HE3 0.05 -0.01 -0.10 -0.04 2.99 2.89 2bdsA17 TRP 35 H 0.34 0.09 -0.04 -0.55 7.97 7.81 2bdsA17 TRP 35 HA 0.05 0.02 0.46 -0.75 4.62 4.40 2bdsA17 TRP 35 HB2 0.05 0.03 0.11 -0.04 3.23 3.38 2bdsA17 TRP 35 HB3 0.03 0.01 0.03 -0.04 3.23 3.26 2bdsA17 TRP 35 HD1 0.02 0.04 -0.49 -0.04 7.22 6.76 2bdsA17 TRP 35 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 2bdsA17 TRP 35 HE3 0.05 0.04 -0.03 -0.04 7.59 7.61 2bdsA17 TRP 35 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.40 2bdsA17 TRP 35 HZ3 0.03 0.00 -0.12 -0.04 7.13 7.00 2bdsA17 TRP 35 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.12 2bdsA17 PRO 36 HA -2.08 0.03 0.32 -0.51 4.44 2.20 2bdsA17 PRO 36 HB2 -0.46 -0.01 0.25 -0.04 2.28 2.01 2bdsA17 PRO 36 HB3 -0.86 0.01 0.15 -0.04 2.02 1.28 2bdsA17 PRO 36 HG2 -0.13 0.02 0.07 -0.04 2.03 1.95 2bdsA17 PRO 36 HG3 -0.05 0.01 0.08 -0.04 2.03 2.03 2bdsA17 PRO 36 HD2 -0.02 0.12 0.28 -0.04 3.68 4.02 2bdsA17 PRO 36 HD3 0.15 0.09 0.12 -0.04 3.65 3.97 2bdsA17 ASN 37 H -0.08 0.24 -0.14 -0.55 8.53 8.01 2bdsA17 ASN 37 HA -0.11 0.02 -0.18 -0.75 4.76 3.73 2bdsA17 ASN 37 HB2 -0.03 0.06 -0.13 -0.04 2.88 2.74 2bdsA17 ASN 37 HB3 -0.04 0.19 0.17 -0.04 2.79 3.07 2bdsA17 ASN 37 HD21 -0.09 -0.05 -0.12 -0.04 7.03 6.73 2bdsA17 ASN 37 HD22 -0.08 -0.04 -0.02 -0.04 7.74 7.56 2bdsA17 ILE 38 H 0.00 0.73 0.16 -0.55 8.25 8.59 2bdsA17 ILE 38 HA -0.05 -0.24 0.59 -0.75 4.18 3.73 2bdsA17 ILE 38 HB -0.21 0.06 0.00 -0.04 1.89 1.70 2bdsA17 ILE 38 HG12 -0.23 -0.15 -0.46 -0.04 1.49 0.62 2bdsA17 ILE 38 HG13 -0.48 0.42 -0.02 -0.04 1.21 1.08 2bdsA17 ILE 38 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 2bdsA17 ILE 38 HD13 -1.25 -0.02 -0.28 -0.04 0.88 -0.71 2bdsA17 CYS 39 H -0.09 0.32 0.17 -0.55 8.50 8.35 2bdsA17 CYS 39 HA 0.07 0.29 0.89 -0.75 4.58 5.08 2bdsA17 CYS 39 HB2 0.04 0.08 -0.29 -0.04 2.97 2.76 2bdsA17 CYS 39 HB3 0.01 0.04 -0.35 -0.04 2.97 2.62 2bdsA17 CYS 40 H 0.13 0.68 0.24 -0.55 8.50 9.01 2bdsA17 CYS 40 HA -0.24 -0.01 0.64 -0.75 4.58 4.21 2bdsA17 CYS 40 HB2 -0.32 0.00 0.06 -0.04 2.97 2.67 2bdsA17 CYS 40 HB3 -0.69 -0.05 0.09 -0.04 2.97 2.28 2bdsA17 TYR 41 H 0.00 0.17 0.54 -0.55 8.29 8.45 2bdsA17 TYR 41 HA 0.16 0.19 0.58 -0.75 4.56 4.73 2bdsA17 TYR 41 HB2 0.03 -0.19 -0.08 -0.04 3.06 2.78 2bdsA17 TYR 41 HB3 0.08 -0.10 0.07 -0.04 2.98 2.99 2bdsA17 TYR 41 HD2 0.08 -0.14 -0.17 -0.04 7.15 6.88 2bdsA17 TYR 41 HE2 0.12 -0.06 -0.26 -0.04 6.85 6.61 2bdsA17 PRO 42 HA 0.25 0.05 0.38 -0.51 4.44 4.62 2bdsA17 PRO 42 HB2 -0.03 0.08 0.01 -0.04 2.28 2.30 2bdsA17 PRO 42 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2bdsA17 PRO 42 HG2 0.07 0.08 0.10 -0.04 2.03 2.24 2bdsA17 PRO 42 HG3 0.10 0.01 0.15 -0.04 2.03 2.24 2bdsA17 PRO 42 HD2 0.28 0.08 0.09 -0.04 3.68 4.09 2bdsA17 PRO 42 HD3 0.22 -0.27 0.64 -0.04 3.65 4.20 2bdsA17 HIS 43 H 0.05 0.06 -0.02 -0.55 8.41 7.95 2bdsA17 HIS 43 HA -0.08 0.02 0.18 -0.75 4.63 4.00 2bdsA17 HIS 43 HB2 -0.21 -0.08 0.03 -0.04 3.26 2.96 2bdsA17 HIS 43 HB3 -0.68 0.00 -0.28 -0.04 3.20 2.20 2bdsA17 HIS 43 HD2 -0.11 -0.07 0.06 -0.04 6.97 6.81 2bdsA17 HIS 43 HE1 0.17 0.24 0.16 -0.04 7.75 8.28