============================================================================= 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 11.164 4.064 -4.217 -99.200 -91.000 TRP 16 1.040 -3.797 -0.507 -2.954 -99.200 -91.000 TRP6 16 1.020 -5.916 -0.993 -3.734 -99.200 -91.000 TYR 26 0.840 -7.926 -7.281 -4.393 -99.200 -91.000 TYR 28 0.840 -2.136 -5.286 -1.084 -99.200 -91.000 TYR 33 0.840 -3.073 1.657 5.666 -99.200 -91.000 TRP 35 1.040 -6.404 10.685 4.775 -99.200 -91.000 TRP6 35 1.020 -7.992 9.201 5.532 -99.200 -91.000 TYR 41 0.840 6.036 -2.960 1.323 -99.200 -91.000 HIS 43 0.900 8.676 -4.343 -2.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA30 ALA 1 HA -0.11 -0.04 0.17 -0.75 4.34 3.61 2bdsA30 ALA 1 HB3 -0.08 -0.08 0.13 -0.04 1.41 1.35 2bdsA30 ALA 2 H -0.13 -0.11 0.26 -0.55 8.40 7.88 2bdsA30 ALA 2 HA -0.12 0.06 0.39 -0.75 4.34 3.92 2bdsA30 ALA 2 HB3 -0.12 -0.02 0.26 -0.04 1.41 1.49 2bdsA30 PRO 3 HA -0.23 0.17 0.76 -0.51 4.44 4.63 2bdsA30 PRO 3 HB2 -0.31 -0.01 0.24 -0.04 2.28 2.16 2bdsA30 PRO 3 HB3 -0.14 0.04 0.17 -0.04 2.02 2.05 2bdsA30 PRO 3 HG2 -0.15 -0.02 0.06 -0.04 2.03 1.88 2bdsA30 PRO 3 HG3 -0.09 0.04 0.09 -0.04 2.03 2.02 2bdsA30 PRO 3 HD2 -0.14 0.01 0.20 -0.04 3.68 3.71 2bdsA30 PRO 3 HD3 -0.11 0.21 0.16 -0.04 3.65 3.88 2bdsA30 CYS 4 H -0.22 0.22 -0.87 -0.55 8.50 7.08 2bdsA30 CYS 4 HA -0.44 -0.01 0.31 -0.75 4.58 3.69 2bdsA30 CYS 4 HB2 -0.10 -0.05 0.03 -0.04 2.97 2.80 2bdsA30 CYS 4 HB3 -0.11 0.07 0.05 -0.04 2.97 2.94 2bdsA30 PHE 5 H -0.56 0.04 0.17 -0.55 8.34 7.44 2bdsA30 PHE 5 HA 0.02 0.10 0.18 -0.75 4.62 4.16 2bdsA30 PHE 5 HB2 0.01 -0.03 -0.06 -0.04 3.15 3.04 2bdsA30 PHE 5 HB3 0.02 -0.07 0.06 -0.04 3.06 3.04 2bdsA30 PHE 5 HD2 -0.01 -0.09 0.02 -0.04 7.28 7.17 2bdsA30 PHE 5 HE2 -0.01 -0.03 0.07 -0.04 7.38 7.37 2bdsA30 PHE 5 HZ -0.01 -0.05 0.05 -0.04 7.32 7.27 2bdsA30 CYS 6 H 0.20 0.46 0.10 -0.55 8.50 8.71 2bdsA30 CYS 6 HA 0.06 0.13 0.74 -0.75 4.58 4.76 2bdsA30 CYS 6 HB2 -0.04 0.09 -0.13 -0.04 2.97 2.84 2bdsA30 CYS 6 HB3 -0.18 0.03 -0.04 -0.04 2.97 2.73 2bdsA30 SER 7 H -0.03 0.12 0.10 -0.55 8.46 8.12 2bdsA30 SER 7 HA 0.01 0.06 0.34 -0.75 4.49 4.14 2bdsA30 SER 7 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2bdsA30 SER 7 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2bdsA30 GLY 8 H -0.00 0.14 0.12 -0.55 8.43 8.14 2bdsA30 GLY 8 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2bdsA30 GLY 8 HA3 -0.02 0.08 0.40 -0.51 4.01 3.97 2bdsA30 LYS 9 H -0.03 0.17 -1.45 -0.55 8.42 6.56 2bdsA30 LYS 9 HA 0.09 0.19 0.89 -0.75 4.32 4.73 2bdsA30 LYS 9 HB2 -0.27 -0.06 -0.06 -0.04 1.87 1.43 2bdsA30 LYS 9 HB3 0.29 0.07 -0.05 -0.04 1.79 2.05 2bdsA30 LYS 9 HG2 0.09 -0.03 -0.05 -0.04 1.46 1.43 2bdsA30 LYS 9 HG3 -0.01 0.11 -0.37 -0.04 1.46 1.16 2bdsA30 LYS 9 HD2 -0.23 0.20 -0.11 -0.04 1.69 1.52 2bdsA30 LYS 9 HD3 -0.81 -0.05 -0.10 -0.04 1.68 0.68 2bdsA30 LYS 9 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2bdsA30 LYS 9 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 2bdsA30 PRO 10 HA 0.15 0.08 0.62 -0.51 4.44 4.78 2bdsA30 PRO 10 HB2 0.09 0.04 -0.04 -0.04 2.28 2.33 2bdsA30 PRO 10 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2bdsA30 PRO 10 HG2 0.07 0.03 0.03 -0.04 2.03 2.13 2bdsA30 PRO 10 HG3 0.04 0.01 0.00 -0.04 2.03 2.05 2bdsA30 PRO 10 HD2 0.12 0.12 0.21 -0.04 3.68 4.08 2bdsA30 PRO 10 HD3 0.06 0.18 -0.12 -0.04 3.65 3.74 2bdsA30 GLY 11 H 0.29 0.12 0.06 -0.55 8.43 8.35 2bdsA30 GLY 11 HA2 0.19 -0.02 0.34 -0.51 4.01 4.01 2bdsA30 GLY 11 HA3 0.22 0.21 0.87 -0.51 4.01 4.80 2bdsA30 ARG 12 H -0.98 0.29 -0.06 -0.55 8.46 7.16 2bdsA30 ARG 12 HA -0.34 0.17 0.17 -0.75 4.34 3.59 2bdsA30 ARG 12 HB2 -0.25 0.06 -0.06 -0.04 1.90 1.61 2bdsA30 ARG 12 HB3 -0.54 -0.12 -0.21 -0.04 1.80 0.89 2bdsA30 ARG 12 HG2 -0.23 -0.14 -0.47 -0.04 1.67 0.78 2bdsA30 ARG 12 HG3 -0.20 0.27 -0.02 -0.04 1.67 1.68 2bdsA30 ARG 12 HD2 -0.03 -0.06 -0.15 -0.04 3.22 2.93 2bdsA30 ARG 12 HD3 -0.10 0.16 -0.17 -0.04 3.22 3.07 2bdsA30 GLY 13 H -0.19 0.22 -0.09 -0.55 8.43 7.82 2bdsA30 GLY 13 HA2 -0.08 0.12 0.47 -0.51 4.01 4.01 2bdsA30 GLY 13 HA3 0.18 -0.01 0.11 -0.51 4.01 3.77 2bdsA30 ASP 14 H 0.07 0.59 0.08 -0.55 8.40 8.59 2bdsA30 ASP 14 HA -0.01 0.09 0.57 -0.75 4.63 4.53 2bdsA30 ASP 14 HB2 0.29 -0.06 0.21 -0.04 2.71 3.10 2bdsA30 ASP 14 HB3 0.25 -0.01 -0.02 -0.04 2.70 2.87 2bdsA30 LEU 15 H -0.11 -0.07 0.36 -0.55 8.37 7.99 2bdsA30 LEU 15 HA -0.00 0.21 0.75 -0.75 4.35 4.55 2bdsA30 LEU 15 HB2 -0.08 0.02 0.11 -0.04 1.64 1.64 2bdsA30 LEU 15 HB3 -0.14 -0.06 0.20 -0.04 1.64 1.59 2bdsA30 LEU 15 HG -0.10 -0.05 -0.38 -0.04 1.64 1.07 2bdsA30 LEU 15 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.81 2bdsA30 LEU 15 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 2bdsA30 TRP 16 H 0.09 0.81 0.46 -0.55 7.97 8.79 2bdsA30 TRP 16 HA -0.09 0.11 0.86 -0.75 4.62 4.74 2bdsA30 TRP 16 HB2 -0.20 0.20 0.14 -0.04 3.23 3.33 2bdsA30 TRP 16 HB3 -0.15 -0.06 -0.06 -0.04 3.23 2.92 2bdsA30 TRP 16 HD1 -0.22 0.22 -0.15 -0.04 7.22 7.03 2bdsA30 TRP 16 HE1 0.08 0.01 -0.08 -0.04 10.20 10.16 2bdsA30 TRP 16 HE3 -0.11 -0.07 -0.03 -0.04 7.59 7.34 2bdsA30 TRP 16 HZ2 -0.05 0.00 -0.01 -0.04 7.44 7.35 2bdsA30 TRP 16 HZ3 -0.11 -0.00 0.01 -0.04 7.13 6.99 2bdsA30 TRP 16 HH2 -0.24 -0.01 0.01 -0.04 7.19 6.92 2bdsA30 ILE 17 H -0.03 0.20 0.10 -0.55 8.25 7.97 2bdsA30 ILE 17 HA -0.04 0.06 0.31 -0.75 4.18 3.76 2bdsA30 ILE 17 HB -0.05 0.04 -0.02 -0.04 1.89 1.81 2bdsA30 ILE 17 HG12 -0.10 0.03 0.01 -0.04 1.49 1.39 2bdsA30 ILE 17 HG13 -0.12 -0.04 -0.06 -0.04 1.21 0.94 2bdsA30 ILE 17 HG23 -0.06 0.00 0.05 -0.04 0.93 0.88 2bdsA30 ILE 17 HD13 -0.14 0.02 0.08 -0.04 0.88 0.79 2bdsA30 LEU 18 H 0.06 0.01 -0.36 -0.55 8.37 7.53 2bdsA30 LEU 18 HA -0.20 0.26 0.72 -0.75 4.35 4.38 2bdsA30 LEU 18 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.55 2bdsA30 LEU 18 HB3 -0.08 -0.00 0.12 -0.04 1.64 1.64 2bdsA30 LEU 18 HG -0.09 0.20 -0.60 -0.04 1.64 1.12 2bdsA30 LEU 18 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2bdsA30 LEU 18 HD23 -0.11 -0.00 -0.00 -0.04 0.89 0.73 2bdsA30 ARG 19 H -0.15 0.71 0.15 -0.55 8.46 8.63 2bdsA30 ARG 19 HA -0.08 0.04 0.70 -0.75 4.34 4.25 2bdsA30 ARG 19 HB2 0.01 -0.14 -0.30 -0.04 1.90 1.43 2bdsA30 ARG 19 HB3 -0.09 0.07 -0.23 -0.04 1.80 1.51 2bdsA30 ARG 19 HG2 -0.07 -0.08 0.16 -0.04 1.67 1.64 2bdsA30 ARG 19 HG3 0.00 0.19 0.05 -0.04 1.67 1.87 2bdsA30 ARG 19 HD2 -0.31 -0.09 -0.05 -0.04 3.22 2.72 2bdsA30 ARG 19 HD3 -0.40 0.19 0.09 -0.04 3.22 3.06 2bdsA30 GLY 20 H 0.00 0.12 0.15 -0.55 8.43 8.15 2bdsA30 GLY 20 HA2 0.27 0.16 0.69 -0.51 4.01 4.63 2bdsA30 GLY 20 HA3 0.18 -0.01 0.31 -0.51 4.01 3.98 2bdsA30 THR 21 H 0.05 0.06 0.04 -0.55 8.28 7.88 2bdsA30 THR 21 HA 0.23 0.16 0.59 -0.75 4.39 4.62 2bdsA30 THR 21 HB 0.00 0.10 -0.08 -0.04 4.32 4.30 2bdsA30 THR 21 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2bdsA30 CYS 22 H 0.09 0.15 0.01 -0.55 8.50 8.20 2bdsA30 CYS 22 HA -0.50 0.18 0.61 -0.75 4.58 4.12 2bdsA30 CYS 22 HB2 -0.23 -0.03 -0.05 -0.04 2.97 2.62 2bdsA30 CYS 22 HB3 -0.18 0.03 -0.23 -0.04 2.97 2.55 2bdsA30 PRO 23 HA -0.07 0.05 0.37 -0.51 4.44 4.28 2bdsA30 PRO 23 HB2 0.01 -0.06 0.06 -0.04 2.28 2.25 2bdsA30 PRO 23 HB3 -0.14 0.07 0.08 -0.04 2.02 2.00 2bdsA30 PRO 23 HG2 -0.62 0.01 0.10 -0.04 2.03 1.49 2bdsA30 PRO 23 HG3 -0.66 0.08 0.08 -0.04 2.03 1.50 2bdsA30 PRO 23 HD2 -0.72 0.09 0.14 -0.04 3.68 3.15 2bdsA30 PRO 23 HD3 -0.83 0.20 0.19 -0.04 3.65 3.17 2bdsA30 GLY 24 H 0.01 0.20 0.24 -0.55 8.43 8.34 2bdsA30 GLY 24 HA2 0.07 0.20 0.37 -0.51 4.01 4.13 2bdsA30 GLY 24 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 2bdsA30 GLY 25 H 0.08 -0.03 -0.36 -0.55 8.43 7.57 2bdsA30 GLY 25 HA2 0.05 0.14 0.41 -0.51 4.01 4.10 2bdsA30 GLY 25 HA3 0.09 -0.04 0.25 -0.51 4.01 3.80 2bdsA30 TYR 26 H 0.21 0.26 -0.78 -0.55 8.29 7.44 2bdsA30 TYR 26 HA -0.03 0.14 0.68 -0.75 4.56 4.60 2bdsA30 TYR 26 HB2 -0.00 0.23 0.18 -0.04 3.06 3.42 2bdsA30 TYR 26 HB3 -0.19 -0.12 0.18 -0.04 2.98 2.81 2bdsA30 TYR 26 HD2 0.03 -0.06 -0.14 -0.04 7.15 6.94 2bdsA30 TYR 26 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 2bdsA30 GLY 27 H -0.10 -0.08 0.16 -0.55 8.43 7.87 2bdsA30 GLY 27 HA2 -0.05 0.20 0.67 -0.51 4.01 4.32 2bdsA30 GLY 27 HA3 -0.15 -0.02 0.26 -0.51 4.01 3.59 2bdsA30 TYR 28 H -0.07 -0.16 0.13 -0.55 8.29 7.64 2bdsA30 TYR 28 HA 0.05 0.20 0.69 -0.75 4.56 4.75 2bdsA30 TYR 28 HB2 -0.03 -0.05 -0.15 -0.04 3.06 2.79 2bdsA30 TYR 28 HB3 0.02 0.13 0.04 -0.04 2.98 3.13 2bdsA30 TYR 28 HD2 -0.04 0.11 -0.29 -0.04 7.15 6.88 2bdsA30 TYR 28 HE2 0.04 0.06 -0.11 -0.04 6.85 6.81 2bdsA30 THR 29 H 0.22 0.30 0.25 -0.55 8.28 8.50 2bdsA30 THR 29 HA 0.09 0.08 0.52 -0.75 4.39 4.33 2bdsA30 THR 29 HB 0.07 -0.04 -0.03 -0.04 4.32 4.28 2bdsA30 THR 29 HG23 0.06 0.03 -0.19 -0.04 1.22 1.08 2bdsA30 SER 30 H 0.15 0.13 0.15 -0.55 8.46 8.34 2bdsA30 SER 30 HA 0.09 0.15 0.81 -0.75 4.49 4.78 2bdsA30 SER 30 HB2 0.15 -0.00 -0.05 -0.04 3.95 4.00 2bdsA30 SER 30 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 2bdsA30 ASN 31 H 0.10 0.28 0.18 -0.55 8.53 8.54 2bdsA30 ASN 31 HA 0.03 -0.01 0.94 -0.75 4.76 4.96 2bdsA30 ASN 31 HB2 -0.33 0.10 -0.18 -0.04 2.88 2.43 2bdsA30 ASN 31 HB3 -0.20 -0.03 0.00 -0.04 2.79 2.51 2bdsA30 ASN 31 HD21 0.10 0.08 -0.18 -0.04 7.03 6.98 2bdsA30 ASN 31 HD22 -0.08 -0.03 -0.23 -0.04 7.74 7.37 2bdsA30 CYS 32 H -0.08 0.42 0.24 -0.55 8.50 8.53 2bdsA30 CYS 32 HA 0.12 0.16 0.93 -0.75 4.58 5.03 2bdsA30 CYS 32 HB2 -0.01 -0.02 -0.07 -0.04 2.97 2.82 2bdsA30 CYS 32 HB3 -0.03 0.00 0.10 -0.04 2.97 2.99 2bdsA30 TYR 33 H 0.21 0.18 0.17 -0.55 8.29 8.30 2bdsA30 TYR 33 HA 0.03 0.13 0.85 -0.75 4.56 4.82 2bdsA30 TYR 33 HB2 0.05 -0.02 0.11 -0.04 3.06 3.16 2bdsA30 TYR 33 HB3 0.11 0.03 -0.00 -0.04 2.98 3.08 2bdsA30 TYR 33 HD2 0.03 0.05 -0.17 -0.04 7.15 7.02 2bdsA30 TYR 33 HE2 -0.05 -0.06 -0.55 -0.04 6.85 6.15 2bdsA30 LYS 34 H 0.08 0.38 -0.07 -0.55 8.42 8.25 2bdsA30 LYS 34 HA 0.13 0.17 0.76 -0.75 4.32 4.63 2bdsA30 LYS 34 HB2 0.04 -0.07 -0.06 -0.04 1.87 1.74 2bdsA30 LYS 34 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 2bdsA30 LYS 34 HG2 0.02 -0.19 -0.39 -0.04 1.46 0.86 2bdsA30 LYS 34 HG3 0.02 0.02 -0.17 -0.04 1.46 1.30 2bdsA30 LYS 34 HD2 0.05 0.02 -0.08 -0.04 1.69 1.63 2bdsA30 LYS 34 HD3 0.07 0.23 -0.29 -0.04 1.68 1.64 2bdsA30 LYS 34 HE2 0.02 -0.07 -0.21 -0.04 2.99 2.69 2bdsA30 LYS 34 HE3 0.03 0.07 -0.12 -0.04 2.99 2.94 2bdsA30 TRP 35 H 0.35 0.06 -0.20 -0.55 7.97 7.63 2bdsA30 TRP 35 HA 0.07 0.11 0.17 -0.75 4.62 4.22 2bdsA30 TRP 35 HB2 0.05 0.01 0.07 -0.04 3.23 3.33 2bdsA30 TRP 35 HB3 0.04 -0.02 0.01 -0.04 3.23 3.21 2bdsA30 TRP 35 HD1 0.02 0.02 -0.51 -0.04 7.22 6.72 2bdsA30 TRP 35 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 2bdsA30 TRP 35 HE3 0.05 0.04 0.01 -0.04 7.59 7.65 2bdsA30 TRP 35 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.39 2bdsA30 TRP 35 HZ3 0.01 -0.03 -0.00 -0.04 7.13 7.07 2bdsA30 TRP 35 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.11 2bdsA30 PRO 36 HA -2.08 0.00 0.32 -0.51 4.44 2.18 2bdsA30 PRO 36 HB2 -0.42 0.10 0.11 -0.04 2.28 2.03 2bdsA30 PRO 36 HB3 -0.79 -0.04 0.13 -0.04 2.02 1.28 2bdsA30 PRO 36 HG2 -0.14 0.08 0.14 -0.04 2.03 2.08 2bdsA30 PRO 36 HG3 -0.10 -0.02 0.11 -0.04 2.03 1.98 2bdsA30 PRO 36 HD2 -0.01 0.12 0.47 -0.04 3.68 4.22 2bdsA30 PRO 36 HD3 0.13 0.05 0.13 -0.04 3.65 3.92 2bdsA30 ASN 37 H -0.09 0.34 -0.28 -0.55 8.53 7.95 2bdsA30 ASN 37 HA -0.06 -0.04 0.17 -0.75 4.76 4.06 2bdsA30 ASN 37 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 2bdsA30 ASN 37 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 2bdsA30 ASN 37 HD21 -0.04 -0.03 0.06 -0.04 7.03 6.98 2bdsA30 ASN 37 HD22 -0.04 -0.13 0.03 -0.04 7.74 7.56 2bdsA30 ILE 38 H 0.01 0.31 0.22 -0.55 8.25 8.24 2bdsA30 ILE 38 HA -0.08 -0.24 0.52 -0.75 4.18 3.62 2bdsA30 ILE 38 HB -0.40 0.05 0.09 -0.04 1.89 1.59 2bdsA30 ILE 38 HG12 -0.31 -0.11 -0.37 -0.04 1.49 0.65 2bdsA30 ILE 38 HG13 -0.46 0.31 -0.36 -0.04 1.21 0.66 2bdsA30 ILE 38 HG23 -0.05 0.11 -0.33 -0.04 0.93 0.62 2bdsA30 ILE 38 HD13 -1.41 -0.02 -0.34 -0.04 0.88 -0.94 2bdsA30 CYS 39 H -0.08 0.25 0.03 -0.55 8.50 8.15 2bdsA30 CYS 39 HA 0.06 0.46 0.92 -0.75 4.58 5.27 2bdsA30 CYS 39 HB2 0.06 -0.02 -0.07 -0.04 2.97 2.91 2bdsA30 CYS 39 HB3 0.05 -0.01 -0.43 -0.04 2.97 2.54 2bdsA30 CYS 40 H 0.10 0.71 0.17 -0.55 8.50 8.94 2bdsA30 CYS 40 HA -0.25 -0.07 0.48 -0.75 4.58 3.99 2bdsA30 CYS 40 HB2 -0.58 0.02 0.02 -0.04 2.97 2.39 2bdsA30 CYS 40 HB3 -0.97 0.01 0.04 -0.04 2.97 2.01 2bdsA30 TYR 41 H 0.07 0.15 0.50 -0.55 8.29 8.47 2bdsA30 TYR 41 HA 0.17 0.15 0.58 -0.75 4.56 4.70 2bdsA30 TYR 41 HB2 0.04 -0.11 -0.01 -0.04 3.06 2.95 2bdsA30 TYR 41 HB3 0.09 -0.07 0.04 -0.04 2.98 2.99 2bdsA30 TYR 41 HD2 0.07 -0.05 -0.24 -0.04 7.15 6.88 2bdsA30 TYR 41 HE2 0.15 -0.02 -0.10 -0.04 6.85 6.84 2bdsA30 PRO 42 HA 0.20 0.04 0.39 -0.51 4.44 4.56 2bdsA30 PRO 42 HB2 -0.00 0.07 -0.07 -0.04 2.28 2.24 2bdsA30 PRO 42 HB3 0.09 0.02 0.12 -0.04 2.02 2.21 2bdsA30 PRO 42 HG2 0.05 0.07 0.08 -0.04 2.03 2.18 2bdsA30 PRO 42 HG3 0.08 0.01 0.12 -0.04 2.03 2.19 2bdsA30 PRO 42 HD2 0.17 0.16 0.20 -0.04 3.68 4.17 2bdsA30 PRO 42 HD3 0.17 -0.13 0.52 -0.04 3.65 4.17 2bdsA30 HIS 43 H -0.39 0.18 0.08 -0.55 8.41 7.73 2bdsA30 HIS 43 HA -0.18 0.25 0.63 -0.75 4.63 4.57 2bdsA30 HIS 43 HB2 -0.39 0.00 -0.18 -0.04 3.26 2.65 2bdsA30 HIS 43 HB3 -1.61 -0.05 0.02 -0.04 3.20 1.53 2bdsA30 HIS 43 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.82 2bdsA30 HIS 43 HE1 0.18 0.33 0.13 -0.04 7.75 8.34