============================================================================= 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 11.020 4.154 -4.154 -99.200 -91.000 TRP 16 1.040 -3.545 -1.004 -2.941 -99.200 -91.000 TRP6 16 1.020 -5.640 -1.574 -3.740 -99.200 -91.000 TYR 26 0.840 -6.531 -7.266 -3.558 -99.200 -91.000 TYR 28 0.840 -1.828 -5.453 -0.802 -99.200 -91.000 TYR 33 0.840 -3.148 1.582 5.878 -99.200 -91.000 TRP 35 1.040 -6.997 8.707 4.184 -99.200 -91.000 TRP6 35 1.020 -8.755 10.161 4.597 -99.200 -91.000 TYR 41 0.840 6.240 -2.856 1.329 -99.200 -91.000 HIS 43 0.900 9.100 -4.631 -2.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA21 ALA 1 HA -0.06 -0.06 0.16 -0.75 4.34 3.62 2bdsA21 ALA 1 HB3 0.01 -0.05 0.09 -0.04 1.41 1.41 2bdsA21 ALA 2 H -0.10 -0.16 0.24 -0.55 8.40 7.83 2bdsA21 ALA 2 HA -0.10 0.05 0.38 -0.75 4.34 3.92 2bdsA21 ALA 2 HB3 -0.10 -0.12 0.22 -0.04 1.41 1.38 2bdsA21 PRO 3 HA -0.28 0.18 0.72 -0.51 4.44 4.55 2bdsA21 PRO 3 HB2 -0.31 -0.01 0.24 -0.04 2.28 2.16 2bdsA21 PRO 3 HB3 -0.17 0.04 0.14 -0.04 2.02 1.99 2bdsA21 PRO 3 HG2 -0.11 -0.02 0.05 -0.04 2.03 1.92 2bdsA21 PRO 3 HG3 -0.09 0.03 0.08 -0.04 2.03 2.01 2bdsA21 PRO 3 HD2 -0.11 0.03 0.19 -0.04 3.68 3.75 2bdsA21 PRO 3 HD3 -0.10 0.18 0.16 -0.04 3.65 3.86 2bdsA21 CYS 4 H -0.19 0.30 -0.77 -0.55 8.50 7.28 2bdsA21 CYS 4 HA -0.24 0.02 0.41 -0.75 4.58 4.02 2bdsA21 CYS 4 HB2 -0.03 -0.03 -0.01 -0.04 2.97 2.86 2bdsA21 CYS 4 HB3 -0.07 0.01 -0.01 -0.04 2.97 2.86 2bdsA21 PHE 5 H -0.03 0.07 0.16 -0.55 8.34 7.98 2bdsA21 PHE 5 HA 0.08 0.13 0.19 -0.75 4.62 4.26 2bdsA21 PHE 5 HB2 0.02 -0.06 -0.07 -0.04 3.15 3.01 2bdsA21 PHE 5 HB3 0.04 -0.00 -0.01 -0.04 3.06 3.05 2bdsA21 PHE 5 HD2 0.01 -0.13 0.01 -0.04 7.28 7.13 2bdsA21 PHE 5 HE2 -0.00 -0.08 0.08 -0.04 7.38 7.34 2bdsA21 PHE 5 HZ -0.00 -0.08 0.07 -0.04 7.32 7.27 2bdsA21 CYS 6 H 0.20 0.52 0.11 -0.55 8.50 8.79 2bdsA21 CYS 6 HA 0.06 0.14 0.71 -0.75 4.58 4.73 2bdsA21 CYS 6 HB2 -0.09 0.06 -0.15 -0.04 2.97 2.75 2bdsA21 CYS 6 HB3 -0.26 0.04 -0.07 -0.04 2.97 2.64 2bdsA21 SER 7 H -0.05 0.14 0.11 -0.55 8.46 8.11 2bdsA21 SER 7 HA -0.01 0.06 0.40 -0.75 4.49 4.19 2bdsA21 SER 7 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2bdsA21 SER 7 HB3 -0.01 0.01 0.14 -0.04 3.93 4.03 2bdsA21 GLY 8 H -0.01 0.15 0.13 -0.55 8.43 8.15 2bdsA21 GLY 8 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2bdsA21 GLY 8 HA3 -0.04 0.13 0.54 -0.51 4.01 4.13 2bdsA21 LYS 9 H -0.05 0.21 -0.99 -0.55 8.42 7.04 2bdsA21 LYS 9 HA 0.09 0.17 0.87 -0.75 4.32 4.69 2bdsA21 LYS 9 HB2 -0.31 -0.07 -0.05 -0.04 1.87 1.39 2bdsA21 LYS 9 HB3 0.36 0.11 -0.01 -0.04 1.79 2.21 2bdsA21 LYS 9 HG2 0.15 -0.03 -0.06 -0.04 1.46 1.48 2bdsA21 LYS 9 HG3 0.00 0.20 -0.48 -0.04 1.46 1.13 2bdsA21 LYS 9 HD2 -0.28 0.19 -0.21 -0.04 1.69 1.35 2bdsA21 LYS 9 HD3 -0.97 -0.05 -0.11 -0.04 1.68 0.51 2bdsA21 LYS 9 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.85 2bdsA21 LYS 9 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.77 2bdsA21 PRO 10 HA 0.20 0.11 0.53 -0.51 4.44 4.78 2bdsA21 PRO 10 HB2 0.14 -0.02 0.13 -0.04 2.28 2.49 2bdsA21 PRO 10 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2bdsA21 PRO 10 HG2 0.10 0.03 0.02 -0.04 2.03 2.14 2bdsA21 PRO 10 HG3 0.06 0.02 0.02 -0.04 2.03 2.10 2bdsA21 PRO 10 HD2 0.13 0.12 0.14 -0.04 3.68 4.04 2bdsA21 PRO 10 HD3 0.08 0.15 -0.04 -0.04 3.65 3.80 2bdsA21 GLY 11 H 0.28 0.08 0.09 -0.55 8.43 8.33 2bdsA21 GLY 11 HA2 0.12 -0.02 0.34 -0.51 4.01 3.95 2bdsA21 GLY 11 HA3 0.08 0.08 0.48 -0.51 4.01 4.15 2bdsA21 ARG 12 H -0.75 0.26 0.20 -0.55 8.46 7.62 2bdsA21 ARG 12 HA -0.40 0.13 0.16 -0.75 4.34 3.47 2bdsA21 ARG 12 HB2 -0.29 0.25 0.00 -0.04 1.90 1.82 2bdsA21 ARG 12 HB3 -0.34 0.03 -0.25 -0.04 1.80 1.20 2bdsA21 ARG 12 HG2 -0.42 -0.08 -0.15 -0.04 1.67 0.97 2bdsA21 ARG 12 HG3 -1.30 -0.04 0.05 -0.04 1.67 0.34 2bdsA21 ARG 12 HD2 -0.15 0.05 -0.12 -0.04 3.22 2.96 2bdsA21 ARG 12 HD3 -0.10 -0.10 -0.08 -0.04 3.22 2.90 2bdsA21 GLY 13 H -0.15 0.29 0.01 -0.55 8.43 8.02 2bdsA21 GLY 13 HA2 -0.17 0.07 0.60 -0.51 4.01 3.99 2bdsA21 GLY 13 HA3 0.20 0.00 0.14 -0.51 4.01 3.84 2bdsA21 ASP 14 H 0.05 0.47 0.11 -0.55 8.40 8.49 2bdsA21 ASP 14 HA 0.02 0.03 0.69 -0.75 4.63 4.61 2bdsA21 ASP 14 HB2 0.37 0.05 0.23 -0.04 2.71 3.31 2bdsA21 ASP 14 HB3 0.38 -0.04 -0.00 -0.04 2.70 3.00 2bdsA21 LEU 15 H -0.11 -0.04 0.30 -0.55 8.37 7.97 2bdsA21 LEU 15 HA 0.02 0.16 0.89 -0.75 4.35 4.66 2bdsA21 LEU 15 HB2 -0.06 0.00 0.09 -0.04 1.64 1.63 2bdsA21 LEU 15 HB3 -0.13 -0.08 0.28 -0.04 1.64 1.67 2bdsA21 LEU 15 HG -0.10 -0.05 -0.26 -0.04 1.64 1.19 2bdsA21 LEU 15 HD13 -0.00 0.10 -0.06 -0.04 0.93 0.93 2bdsA21 LEU 15 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2bdsA21 TRP 16 H 0.20 0.64 0.63 -0.55 7.97 8.89 2bdsA21 TRP 16 HA -0.04 0.06 0.83 -0.75 4.62 4.72 2bdsA21 TRP 16 HB2 -0.13 0.09 0.08 -0.04 3.23 3.23 2bdsA21 TRP 16 HB3 -0.07 0.01 0.02 -0.04 3.23 3.15 2bdsA21 TRP 16 HD1 -0.12 0.06 -0.16 -0.04 7.22 6.96 2bdsA21 TRP 16 HE1 0.33 0.02 -0.07 -0.04 10.20 10.44 2bdsA21 TRP 16 HE3 -0.04 -0.01 0.04 -0.04 7.59 7.54 2bdsA21 TRP 16 HZ2 0.12 -0.00 -0.01 -0.04 7.44 7.51 2bdsA21 TRP 16 HZ3 -0.06 -0.01 0.02 -0.04 7.13 7.03 2bdsA21 TRP 16 HH2 -0.15 -0.01 0.01 -0.04 7.19 7.00 2bdsA21 ILE 17 H 0.14 0.07 0.11 -0.55 8.25 8.02 2bdsA21 ILE 17 HA -0.00 0.16 0.62 -0.75 4.18 4.20 2bdsA21 ILE 17 HB -0.00 0.00 0.14 -0.04 1.89 1.99 2bdsA21 ILE 17 HG12 -0.09 0.04 0.06 -0.04 1.49 1.46 2bdsA21 ILE 17 HG13 0.04 -0.02 0.11 -0.04 1.21 1.30 2bdsA21 ILE 17 HG23 -0.06 0.02 0.09 -0.04 0.93 0.94 2bdsA21 ILE 17 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 2bdsA21 LEU 18 H -0.08 0.11 0.16 -0.55 8.37 8.02 2bdsA21 LEU 18 HA -0.20 -0.02 -0.09 -0.75 4.35 3.28 2bdsA21 LEU 18 HB2 -0.37 -0.08 0.21 -0.04 1.64 1.36 2bdsA21 LEU 18 HB3 -0.73 -0.02 0.19 -0.04 1.64 1.04 2bdsA21 LEU 18 HG -0.18 0.04 0.25 -0.04 1.64 1.72 2bdsA21 LEU 18 HD13 -0.06 -0.02 0.05 -0.04 0.93 0.85 2bdsA21 LEU 18 HD23 -0.25 -0.01 0.10 -0.04 0.89 0.69 2bdsA21 ARG 19 H 0.16 0.79 0.31 -0.55 8.46 9.17 2bdsA21 ARG 19 HA 0.18 0.09 0.81 -0.75 4.34 4.66 2bdsA21 ARG 19 HB2 0.14 0.03 -0.05 -0.04 1.90 1.97 2bdsA21 ARG 19 HB3 0.07 0.27 -0.04 -0.04 1.80 2.07 2bdsA21 ARG 19 HG2 0.15 0.03 -0.49 -0.04 1.67 1.32 2bdsA21 ARG 19 HG3 0.30 -0.08 -0.32 -0.04 1.67 1.52 2bdsA21 ARG 19 HD2 0.38 -0.06 -0.06 -0.04 3.22 3.44 2bdsA21 ARG 19 HD3 0.11 0.00 -0.03 -0.04 3.22 3.26 2bdsA21 GLY 20 H 0.29 0.19 -0.00 -0.55 8.43 8.37 2bdsA21 GLY 20 HA2 0.25 0.02 0.29 -0.51 4.01 4.06 2bdsA21 GLY 20 HA3 0.13 -0.00 0.26 -0.51 4.01 3.89 2bdsA21 THR 21 H 0.14 0.05 -0.53 -0.55 8.28 7.38 2bdsA21 THR 21 HA 0.28 0.12 0.54 -0.75 4.39 4.58 2bdsA21 THR 21 HB 0.01 0.16 -0.13 -0.04 4.32 4.31 2bdsA21 THR 21 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.18 2bdsA21 CYS 22 H 0.02 0.09 0.04 -0.55 8.50 8.10 2bdsA21 CYS 22 HA -0.49 0.10 0.48 -0.75 4.58 3.91 2bdsA21 CYS 22 HB2 -0.19 -0.04 0.04 -0.04 2.97 2.74 2bdsA21 CYS 22 HB3 -0.17 0.08 -0.07 -0.04 2.97 2.77 2bdsA21 PRO 23 HA -0.18 0.05 0.24 -0.51 4.44 4.04 2bdsA21 PRO 23 HB2 -0.48 0.06 -0.09 -0.04 2.28 1.73 2bdsA21 PRO 23 HB3 -0.27 0.03 0.11 -0.04 2.02 1.85 2bdsA21 PRO 23 HG2 -1.85 0.01 0.02 -0.04 2.03 0.17 2bdsA21 PRO 23 HG3 -0.77 0.05 0.06 -0.04 2.03 1.33 2bdsA21 PRO 23 HD2 -1.10 0.06 0.14 -0.04 3.68 2.75 2bdsA21 PRO 23 HD3 -1.23 0.16 0.18 -0.04 3.65 2.72 2bdsA21 GLY 24 H -0.03 0.10 0.14 -0.55 8.43 8.10 2bdsA21 GLY 24 HA2 0.02 0.18 0.78 -0.51 4.01 4.48 2bdsA21 GLY 24 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 2bdsA21 GLY 25 H 0.05 0.20 0.16 -0.55 8.43 8.29 2bdsA21 GLY 25 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 2bdsA21 GLY 25 HA3 0.05 0.08 0.51 -0.51 4.01 4.13 2bdsA21 TYR 26 H 0.17 0.03 -0.47 -0.55 8.29 7.47 2bdsA21 TYR 26 HA -0.09 0.14 0.45 -0.75 4.56 4.30 2bdsA21 TYR 26 HB2 -0.08 0.14 -0.15 -0.04 3.06 2.92 2bdsA21 TYR 26 HB3 -0.34 -0.18 0.05 -0.04 2.98 2.47 2bdsA21 TYR 26 HD2 -0.28 0.03 -0.16 -0.04 7.15 6.70 2bdsA21 TYR 26 HE2 0.20 0.01 -0.03 -0.04 6.85 6.99 2bdsA21 GLY 27 H -0.33 0.11 0.09 -0.55 8.43 7.75 2bdsA21 GLY 27 HA2 -0.08 0.20 0.65 -0.51 4.01 4.27 2bdsA21 GLY 27 HA3 -0.18 -0.00 0.32 -0.51 4.01 3.64 2bdsA21 TYR 28 H -0.06 -0.08 -0.35 -0.55 8.29 7.25 2bdsA21 TYR 28 HA 0.05 0.22 0.73 -0.75 4.56 4.80 2bdsA21 TYR 28 HB2 -0.01 -0.05 -0.12 -0.04 3.06 2.84 2bdsA21 TYR 28 HB3 0.02 0.07 0.02 -0.04 2.98 3.05 2bdsA21 TYR 28 HD2 -0.09 0.08 -0.32 -0.04 7.15 6.79 2bdsA21 TYR 28 HE2 -0.16 0.05 -0.12 -0.04 6.85 6.59 2bdsA21 THR 29 H 0.21 0.26 0.20 -0.55 8.28 8.40 2bdsA21 THR 29 HA 0.09 0.08 0.49 -0.75 4.39 4.30 2bdsA21 THR 29 HB 0.06 -0.03 -0.04 -0.04 4.32 4.27 2bdsA21 THR 29 HG23 0.05 0.02 -0.12 -0.04 1.22 1.14 2bdsA21 SER 30 H 0.14 0.12 0.14 -0.55 8.46 8.31 2bdsA21 SER 30 HA 0.08 0.16 0.83 -0.75 4.49 4.80 2bdsA21 SER 30 HB2 0.15 -0.02 -0.02 -0.04 3.95 4.02 2bdsA21 SER 30 HB3 0.08 0.04 0.05 -0.04 3.93 4.05 2bdsA21 ASN 31 H 0.10 0.28 0.21 -0.55 8.53 8.58 2bdsA21 ASN 31 HA 0.02 -0.07 1.00 -0.75 4.76 4.96 2bdsA21 ASN 31 HB2 -0.26 0.09 -0.12 -0.04 2.88 2.56 2bdsA21 ASN 31 HB3 -0.21 -0.02 0.03 -0.04 2.79 2.55 2bdsA21 ASN 31 HD21 0.10 0.08 -0.15 -0.04 7.03 7.02 2bdsA21 ASN 31 HD22 -0.04 -0.03 -0.18 -0.04 7.74 7.45 2bdsA21 CYS 32 H -0.07 0.44 0.32 -0.55 8.50 8.64 2bdsA21 CYS 32 HA 0.14 0.14 1.00 -0.75 4.58 5.11 2bdsA21 CYS 32 HB2 -0.00 0.01 -0.06 -0.04 2.97 2.88 2bdsA21 CYS 32 HB3 0.00 -0.01 0.12 -0.04 2.97 3.04 2bdsA21 TYR 33 H 0.23 0.17 0.21 -0.55 8.29 8.35 2bdsA21 TYR 33 HA 0.07 0.15 0.80 -0.75 4.56 4.83 2bdsA21 TYR 33 HB2 0.01 -0.02 0.11 -0.04 3.06 3.11 2bdsA21 TYR 33 HB3 0.05 0.00 -0.00 -0.04 2.98 2.98 2bdsA21 TYR 33 HD2 0.03 -0.02 -0.14 -0.04 7.15 6.98 2bdsA21 TYR 33 HE2 -0.02 0.04 -0.35 -0.04 6.85 6.48 2bdsA21 LYS 34 H 0.18 0.44 0.14 -0.55 8.42 8.62 2bdsA21 LYS 34 HA 0.15 0.04 0.56 -0.75 4.32 4.31 2bdsA21 LYS 34 HB2 0.09 0.04 0.07 -0.04 1.87 2.03 2bdsA21 LYS 34 HB3 0.08 0.07 -0.09 -0.04 1.79 1.81 2bdsA21 LYS 34 HG2 0.08 0.06 -0.18 -0.04 1.46 1.38 2bdsA21 LYS 34 HG3 0.06 0.00 -0.09 -0.04 1.46 1.40 2bdsA21 LYS 34 HD2 0.05 -0.02 -0.42 -0.04 1.69 1.25 2bdsA21 LYS 34 HD3 0.04 -0.06 -0.15 -0.04 1.68 1.46 2bdsA21 LYS 34 HE2 0.05 0.00 -0.10 -0.04 2.99 2.90 2bdsA21 LYS 34 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 2bdsA21 TRP 35 H 0.34 0.07 0.07 -0.55 7.97 7.90 2bdsA21 TRP 35 HA 0.05 0.06 0.40 -0.75 4.62 4.38 2bdsA21 TRP 35 HB2 0.05 -0.01 0.13 -0.04 3.23 3.36 2bdsA21 TRP 35 HB3 0.03 0.05 -0.03 -0.04 3.23 3.24 2bdsA21 TRP 35 HD1 0.10 0.12 -0.16 -0.04 7.22 7.24 2bdsA21 TRP 35 HE1 0.07 -0.04 -0.32 -0.04 10.20 9.86 2bdsA21 TRP 35 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 2bdsA21 TRP 35 HZ2 0.03 -0.00 -0.03 -0.04 7.44 7.39 2bdsA21 TRP 35 HZ3 0.02 -0.00 -0.00 -0.04 7.13 7.10 2bdsA21 TRP 35 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16 2bdsA21 PRO 36 HA -0.90 0.03 0.33 -0.51 4.44 3.38 2bdsA21 PRO 36 HB2 -0.35 -0.01 0.22 -0.04 2.28 2.10 2bdsA21 PRO 36 HB3 -0.57 0.02 0.15 -0.04 2.02 1.58 2bdsA21 PRO 36 HG2 -0.11 0.02 0.06 -0.04 2.03 1.96 2bdsA21 PRO 36 HG3 -0.10 0.02 0.07 -0.04 2.03 1.98 2bdsA21 PRO 36 HD2 -0.01 0.11 0.21 -0.04 3.68 3.96 2bdsA21 PRO 36 HD3 0.04 0.11 0.19 -0.04 3.65 3.95 2bdsA21 ASN 37 H 0.07 0.39 0.08 -0.55 8.53 8.52 2bdsA21 ASN 37 HA -0.01 0.02 -0.13 -0.75 4.76 3.89 2bdsA21 ASN 37 HB2 0.02 0.07 -0.09 -0.04 2.88 2.84 2bdsA21 ASN 37 HB3 0.00 0.16 0.18 -0.04 2.79 3.10 2bdsA21 ASN 37 HD21 -0.07 -0.04 -0.10 -0.04 7.03 6.78 2bdsA21 ASN 37 HD22 -0.05 -0.06 0.01 -0.04 7.74 7.59 2bdsA21 ILE 38 H 0.06 0.80 0.29 -0.55 8.25 8.85 2bdsA21 ILE 38 HA -0.01 -0.07 0.58 -0.75 4.18 3.93 2bdsA21 ILE 38 HB -0.16 -0.00 -0.03 -0.04 1.89 1.65 2bdsA21 ILE 38 HG12 -0.20 -0.17 -0.49 -0.04 1.49 0.59 2bdsA21 ILE 38 HG13 -0.41 0.36 -0.13 -0.04 1.21 0.99 2bdsA21 ILE 38 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.80 2bdsA21 ILE 38 HD13 -1.32 -0.00 -0.28 -0.04 0.88 -0.77 2bdsA21 CYS 39 H -0.05 0.34 0.19 -0.55 8.50 8.43 2bdsA21 CYS 39 HA 0.12 0.16 1.18 -0.75 4.58 5.29 2bdsA21 CYS 39 HB2 0.09 -0.03 -0.08 -0.04 2.97 2.90 2bdsA21 CYS 39 HB3 0.07 0.05 -0.42 -0.04 2.97 2.63 2bdsA21 CYS 40 H 0.19 0.53 0.25 -0.55 8.50 8.93 2bdsA21 CYS 40 HA -0.29 -0.05 0.63 -0.75 4.58 4.11 2bdsA21 CYS 40 HB2 -0.57 -0.02 0.06 -0.04 2.97 2.40 2bdsA21 CYS 40 HB3 -1.43 0.00 0.05 -0.04 2.97 1.56 2bdsA21 TYR 41 H -0.01 0.09 0.53 -0.55 8.29 8.35 2bdsA21 TYR 41 HA 0.09 0.09 0.68 -0.75 4.56 4.67 2bdsA21 TYR 41 HB2 0.00 -0.11 0.05 -0.04 3.06 2.96 2bdsA21 TYR 41 HB3 0.05 -0.05 0.06 -0.04 2.98 3.00 2bdsA21 TYR 41 HD2 0.04 -0.03 -0.15 -0.04 7.15 6.97 2bdsA21 TYR 41 HE2 0.09 0.02 -0.13 -0.04 6.85 6.79 2bdsA21 PRO 42 HA 0.04 0.02 0.43 -0.51 4.44 4.43 2bdsA21 PRO 42 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.28 2bdsA21 PRO 42 HB3 0.11 0.01 0.12 -0.04 2.02 2.23 2bdsA21 PRO 42 HG2 0.06 0.06 0.10 -0.04 2.03 2.21 2bdsA21 PRO 42 HG3 0.09 -0.01 0.12 -0.04 2.03 2.19 2bdsA21 PRO 42 HD2 0.23 0.16 0.25 -0.04 3.68 4.28 2bdsA21 PRO 42 HD3 0.20 -0.15 0.51 -0.04 3.65 4.17 2bdsA21 HIS 43 H -0.62 0.15 0.10 -0.55 8.41 7.50 2bdsA21 HIS 43 HA -0.16 0.22 0.64 -0.75 4.63 4.58 2bdsA21 HIS 43 HB2 -0.27 -0.00 -0.05 -0.04 3.26 2.90 2bdsA21 HIS 43 HB3 -1.07 -0.02 0.19 -0.04 3.20 2.26 2bdsA21 HIS 43 HD2 -0.05 -0.01 0.02 -0.04 6.97 6.88 2bdsA21 HIS 43 HE1 0.15 0.14 0.06 -0.04 7.75 8.05