============================================================================= 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 11.007 4.055 -4.242 -99.200 -91.000 TRP 16 1.040 -3.595 -0.822 -3.009 -99.200 -91.000 TRP6 16 1.020 -5.751 -1.472 -3.541 -99.200 -91.000 TYR 26 0.840 -6.891 -7.513 -5.107 -99.200 -91.000 TYR 28 0.840 -2.025 -5.416 -0.959 -99.200 -91.000 TYR 33 0.840 -3.161 1.614 5.582 -99.200 -91.000 TRP 35 1.040 -6.098 11.432 4.482 -99.200 -91.000 TRP6 35 1.020 -7.868 10.036 4.944 -99.200 -91.000 TYR 41 0.840 6.338 -2.713 1.415 -99.200 -91.000 HIS 43 0.900 8.139 -4.807 -1.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA36 ALA 1 HA -0.13 -0.03 0.18 -0.75 4.34 3.61 2bdsA36 ALA 1 HB3 -0.08 -0.06 0.13 -0.04 1.41 1.37 2bdsA36 ALA 2 H -0.12 -0.24 0.31 -0.55 8.40 7.80 2bdsA36 ALA 2 HA -0.11 0.10 0.45 -0.75 4.34 4.03 2bdsA36 ALA 2 HB3 -0.12 -0.02 0.25 -0.04 1.41 1.48 2bdsA36 PRO 3 HA -0.17 0.17 0.77 -0.51 4.44 4.69 2bdsA36 PRO 3 HB2 -0.17 -0.01 0.25 -0.04 2.28 2.31 2bdsA36 PRO 3 HB3 -0.09 0.04 0.15 -0.04 2.02 2.08 2bdsA36 PRO 3 HG2 -0.12 -0.02 0.08 -0.04 2.03 1.93 2bdsA36 PRO 3 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 2bdsA36 PRO 3 HD2 -0.13 0.02 0.19 -0.04 3.68 3.72 2bdsA36 PRO 3 HD3 -0.09 0.27 0.22 -0.04 3.65 4.00 2bdsA36 CYS 4 H -0.21 0.45 -0.79 -0.55 8.50 7.41 2bdsA36 CYS 4 HA -0.61 0.01 0.41 -0.75 4.58 3.64 2bdsA36 CYS 4 HB2 -0.15 -0.06 0.03 -0.04 2.97 2.75 2bdsA36 CYS 4 HB3 -0.13 0.06 0.06 -0.04 2.97 2.92 2bdsA36 PHE 5 H -1.22 0.06 0.16 -0.55 8.34 6.78 2bdsA36 PHE 5 HA 0.09 0.10 0.23 -0.75 4.62 4.28 2bdsA36 PHE 5 HB2 0.03 -0.01 -0.08 -0.04 3.15 3.05 2bdsA36 PHE 5 HB3 0.06 0.01 0.02 -0.04 3.06 3.10 2bdsA36 PHE 5 HD2 0.01 0.06 -0.03 -0.04 7.28 7.29 2bdsA36 PHE 5 HE2 0.00 -0.02 0.06 -0.04 7.38 7.38 2bdsA36 PHE 5 HZ -0.00 -0.05 0.05 -0.04 7.32 7.28 2bdsA36 CYS 6 H 0.23 0.46 0.07 -0.55 8.50 8.71 2bdsA36 CYS 6 HA 0.05 0.16 0.78 -0.75 4.58 4.82 2bdsA36 CYS 6 HB2 -0.15 0.08 -0.14 -0.04 2.97 2.73 2bdsA36 CYS 6 HB3 -0.26 0.02 -0.03 -0.04 2.97 2.66 2bdsA36 SER 7 H -0.05 0.13 0.09 -0.55 8.46 8.09 2bdsA36 SER 7 HA 0.01 0.05 0.40 -0.75 4.49 4.19 2bdsA36 SER 7 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2bdsA36 SER 7 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2bdsA36 GLY 8 H -0.00 0.16 0.17 -0.55 8.43 8.21 2bdsA36 GLY 8 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 2bdsA36 GLY 8 HA3 -0.02 0.08 0.41 -0.51 4.01 3.97 2bdsA36 LYS 9 H -0.02 0.17 -1.06 -0.55 8.42 6.96 2bdsA36 LYS 9 HA 0.07 0.19 0.89 -0.75 4.32 4.71 2bdsA36 LYS 9 HB2 -0.26 -0.12 -0.15 -0.04 1.87 1.30 2bdsA36 LYS 9 HB3 0.22 0.14 -0.06 -0.04 1.79 2.05 2bdsA36 LYS 9 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 2bdsA36 LYS 9 HG3 -0.05 0.06 -0.33 -0.04 1.46 1.10 2bdsA36 LYS 9 HD2 -0.32 0.06 -0.12 -0.04 1.69 1.27 2bdsA36 LYS 9 HD3 -1.33 -0.02 -0.09 -0.04 1.68 0.21 2bdsA36 LYS 9 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 2bdsA36 LYS 9 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2bdsA36 PRO 10 HA 0.12 0.11 0.61 -0.51 4.44 4.77 2bdsA36 PRO 10 HB2 0.08 0.02 0.05 -0.04 2.28 2.39 2bdsA36 PRO 10 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2bdsA36 PRO 10 HG2 0.07 0.03 0.01 -0.04 2.03 2.10 2bdsA36 PRO 10 HG3 0.04 0.02 0.01 -0.04 2.03 2.06 2bdsA36 PRO 10 HD2 0.11 0.11 0.18 -0.04 3.68 4.05 2bdsA36 PRO 10 HD3 0.06 0.19 -0.04 -0.04 3.65 3.82 2bdsA36 GLY 11 H 0.15 0.11 0.09 -0.55 8.43 8.23 2bdsA36 GLY 11 HA2 0.15 -0.02 0.33 -0.51 4.01 3.96 2bdsA36 GLY 11 HA3 0.29 0.16 0.76 -0.51 4.01 4.71 2bdsA36 ARG 12 H -0.72 0.29 0.12 -0.55 8.46 7.60 2bdsA36 ARG 12 HA -0.13 0.12 0.22 -0.75 4.34 3.79 2bdsA36 ARG 12 HB2 -0.22 0.03 0.00 -0.04 1.90 1.67 2bdsA36 ARG 12 HB3 -0.16 0.05 -0.38 -0.04 1.80 1.26 2bdsA36 ARG 12 HG2 -0.34 -0.06 -0.12 -0.04 1.67 1.11 2bdsA36 ARG 12 HG3 -1.11 0.00 -0.13 -0.04 1.67 0.40 2bdsA36 ARG 12 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.96 2bdsA36 ARG 12 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.97 2bdsA36 GLY 13 H -0.17 0.15 -0.12 -0.55 8.43 7.74 2bdsA36 GLY 13 HA2 -0.12 0.14 0.66 -0.51 4.01 4.18 2bdsA36 GLY 13 HA3 0.17 0.00 0.14 -0.51 4.01 3.82 2bdsA36 ASP 14 H 0.08 0.51 0.20 -0.55 8.40 8.64 2bdsA36 ASP 14 HA -0.01 0.10 0.62 -0.75 4.63 4.59 2bdsA36 ASP 14 HB2 0.37 -0.07 0.22 -0.04 2.71 3.18 2bdsA36 ASP 14 HB3 0.22 0.01 0.02 -0.04 2.70 2.91 2bdsA36 LEU 15 H -0.10 -0.20 0.40 -0.55 8.37 7.93 2bdsA36 LEU 15 HA 0.02 0.18 0.92 -0.75 4.35 4.71 2bdsA36 LEU 15 HB2 -0.08 0.01 0.14 -0.04 1.64 1.67 2bdsA36 LEU 15 HB3 -0.12 -0.07 0.24 -0.04 1.64 1.64 2bdsA36 LEU 15 HG -0.09 -0.01 -0.29 -0.04 1.64 1.22 2bdsA36 LEU 15 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 2bdsA36 LEU 15 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.74 2bdsA36 TRP 16 H 0.13 0.87 0.59 -0.55 7.97 9.01 2bdsA36 TRP 16 HA -0.09 0.09 0.85 -0.75 4.62 4.72 2bdsA36 TRP 16 HB2 -0.18 0.17 0.09 -0.04 3.23 3.27 2bdsA36 TRP 16 HB3 -0.13 -0.01 0.01 -0.04 3.23 3.06 2bdsA36 TRP 16 HD1 -0.16 0.17 -0.24 -0.04 7.22 6.95 2bdsA36 TRP 16 HE1 0.20 -0.01 -0.07 -0.04 10.20 10.28 2bdsA36 TRP 16 HE3 -0.08 -0.05 0.06 -0.04 7.59 7.47 2bdsA36 TRP 16 HZ2 -0.30 -0.01 -0.00 -0.04 7.44 7.09 2bdsA36 TRP 16 HZ3 -0.08 -0.02 0.02 -0.04 7.13 7.01 2bdsA36 TRP 16 HH2 -0.30 -0.02 0.02 -0.04 7.19 6.85 2bdsA36 ILE 17 H 0.21 0.07 0.11 -0.55 8.25 8.09 2bdsA36 ILE 17 HA -0.04 0.17 0.60 -0.75 4.18 4.16 2bdsA36 ILE 17 HB -0.04 -0.02 0.11 -0.04 1.89 1.91 2bdsA36 ILE 17 HG12 -0.02 0.00 0.09 -0.04 1.49 1.51 2bdsA36 ILE 17 HG13 0.13 -0.02 0.04 -0.04 1.21 1.32 2bdsA36 ILE 17 HG23 -0.06 0.03 0.05 -0.04 0.93 0.90 2bdsA36 ILE 17 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2bdsA36 LEU 18 H -0.14 0.13 0.15 -0.55 8.37 7.95 2bdsA36 LEU 18 HA -0.32 -0.01 -0.18 -0.75 4.35 3.08 2bdsA36 LEU 18 HB2 -0.60 -0.06 0.16 -0.04 1.64 1.10 2bdsA36 LEU 18 HB3 -0.87 -0.11 0.13 -0.04 1.64 0.75 2bdsA36 LEU 18 HG -0.22 0.07 0.24 -0.04 1.64 1.69 2bdsA36 LEU 18 HD13 -0.11 -0.03 0.01 -0.04 0.93 0.76 2bdsA36 LEU 18 HD23 -0.24 -0.01 0.09 -0.04 0.89 0.69 2bdsA36 ARG 19 H -0.01 0.81 0.30 -0.55 8.46 9.00 2bdsA36 ARG 19 HA 0.03 0.07 0.74 -0.75 4.34 4.42 2bdsA36 ARG 19 HB2 0.01 0.05 -0.13 -0.04 1.90 1.79 2bdsA36 ARG 19 HB3 -0.01 0.12 -0.13 -0.04 1.80 1.74 2bdsA36 ARG 19 HG2 0.07 0.01 -0.29 -0.04 1.67 1.43 2bdsA36 ARG 19 HG3 0.19 -0.07 -0.25 -0.04 1.67 1.50 2bdsA36 ARG 19 HD2 0.37 -0.05 -0.04 -0.04 3.22 3.47 2bdsA36 ARG 19 HD3 -0.10 0.04 -0.04 -0.04 3.22 3.08 2bdsA36 GLY 20 H 0.08 0.12 0.08 -0.55 8.43 8.15 2bdsA36 GLY 20 HA2 0.15 0.06 0.35 -0.51 4.01 4.07 2bdsA36 GLY 20 HA3 0.07 -0.02 0.30 -0.51 4.01 3.85 2bdsA36 THR 21 H 0.05 0.06 -0.06 -0.55 8.28 7.78 2bdsA36 THR 21 HA 0.23 0.21 0.68 -0.75 4.39 4.75 2bdsA36 THR 21 HB 0.01 0.12 -0.09 -0.04 4.32 4.33 2bdsA36 THR 21 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.02 2bdsA36 CYS 22 H 0.06 0.13 -0.02 -0.55 8.50 8.12 2bdsA36 CYS 22 HA -0.58 0.13 0.48 -0.75 4.58 3.85 2bdsA36 CYS 22 HB2 -0.35 -0.02 -0.02 -0.04 2.97 2.54 2bdsA36 CYS 22 HB3 -0.22 0.03 -0.17 -0.04 2.97 2.57 2bdsA36 PRO 23 HA -0.04 0.03 0.31 -0.51 4.44 4.23 2bdsA36 PRO 23 HB2 0.10 -0.10 0.01 -0.04 2.28 2.25 2bdsA36 PRO 23 HB3 0.04 0.06 0.10 -0.04 2.02 2.17 2bdsA36 PRO 23 HG2 -0.47 0.04 0.08 -0.04 2.03 1.63 2bdsA36 PRO 23 HG3 -0.27 0.08 0.08 -0.04 2.03 1.87 2bdsA36 PRO 23 HD2 -1.13 0.09 0.16 -0.04 3.68 2.76 2bdsA36 PRO 23 HD3 -0.97 0.20 0.19 -0.04 3.65 3.03 2bdsA36 GLY 24 H 0.03 0.14 0.19 -0.55 8.43 8.25 2bdsA36 GLY 24 HA2 0.07 0.25 0.61 -0.51 4.01 4.43 2bdsA36 GLY 24 HA3 0.04 0.07 0.30 -0.51 4.01 3.91 2bdsA36 GLY 25 H 0.10 -0.02 -0.09 -0.55 8.43 7.88 2bdsA36 GLY 25 HA2 0.04 0.13 0.38 -0.51 4.01 4.05 2bdsA36 GLY 25 HA3 0.08 -0.01 0.26 -0.51 4.01 3.83 2bdsA36 TYR 26 H 0.23 -0.02 -0.81 -0.55 8.29 7.14 2bdsA36 TYR 26 HA -0.03 0.14 0.60 -0.75 4.56 4.52 2bdsA36 TYR 26 HB2 -0.06 0.07 0.07 -0.04 3.06 3.10 2bdsA36 TYR 26 HB3 -0.27 0.00 -0.00 -0.04 2.98 2.67 2bdsA36 TYR 26 HD2 -0.01 -0.06 -0.11 -0.04 7.15 6.93 2bdsA36 TYR 26 HE2 0.09 0.00 -0.03 -0.04 6.85 6.87 2bdsA36 GLY 27 H 0.05 -0.00 0.08 -0.55 8.43 8.01 2bdsA36 GLY 27 HA2 0.01 0.10 0.28 -0.51 4.01 3.89 2bdsA36 GLY 27 HA3 -0.04 0.06 0.43 -0.51 4.01 3.95 2bdsA36 TYR 28 H -0.08 -0.12 0.14 -0.55 8.29 7.69 2bdsA36 TYR 28 HA 0.03 0.05 0.44 -0.75 4.56 4.33 2bdsA36 TYR 28 HB2 -0.07 0.06 -0.11 -0.04 3.06 2.89 2bdsA36 TYR 28 HB3 -0.03 -0.02 0.01 -0.04 2.98 2.90 2bdsA36 TYR 28 HD2 -0.12 0.08 -0.09 -0.04 7.15 6.98 2bdsA36 TYR 28 HE2 -0.02 -0.00 -0.12 -0.04 6.85 6.66 2bdsA36 THR 29 H 0.19 0.13 0.18 -0.55 8.28 8.23 2bdsA36 THR 29 HA 0.08 0.09 0.49 -0.75 4.39 4.29 2bdsA36 THR 29 HB 0.06 -0.04 0.00 -0.04 4.32 4.30 2bdsA36 THR 29 HG23 0.06 0.07 -0.07 -0.04 1.22 1.23 2bdsA36 SER 30 H 0.12 0.07 0.16 -0.55 8.46 8.26 2bdsA36 SER 30 HA 0.07 0.17 0.78 -0.75 4.49 4.75 2bdsA36 SER 30 HB2 0.09 0.06 0.01 -0.04 3.95 4.06 2bdsA36 SER 30 HB3 0.08 0.01 0.05 -0.04 3.93 4.03 2bdsA36 ASN 31 H 0.08 0.31 0.21 -0.55 8.53 8.58 2bdsA36 ASN 31 HA -0.02 -0.03 0.93 -0.75 4.76 4.89 2bdsA36 ASN 31 HB2 -0.43 0.11 -0.13 -0.04 2.88 2.39 2bdsA36 ASN 31 HB3 -0.32 -0.02 0.01 -0.04 2.79 2.42 2bdsA36 ASN 31 HD21 0.04 0.10 -0.22 -0.04 7.03 6.90 2bdsA36 ASN 31 HD22 -0.22 -0.01 -0.22 -0.04 7.74 7.25 2bdsA36 CYS 32 H -0.13 0.43 0.30 -0.55 8.50 8.56 2bdsA36 CYS 32 HA 0.13 0.16 0.97 -0.75 4.58 5.09 2bdsA36 CYS 32 HB2 -0.03 -0.03 -0.07 -0.04 2.97 2.81 2bdsA36 CYS 32 HB3 -0.03 0.02 0.10 -0.04 2.97 3.02 2bdsA36 TYR 33 H 0.24 0.18 0.19 -0.55 8.29 8.34 2bdsA36 TYR 33 HA 0.02 0.12 0.89 -0.75 4.56 4.84 2bdsA36 TYR 33 HB2 0.04 -0.04 0.17 -0.04 3.06 3.19 2bdsA36 TYR 33 HB3 0.09 0.05 0.04 -0.04 2.98 3.12 2bdsA36 TYR 33 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 2bdsA36 TYR 33 HE2 -0.06 0.01 -0.38 -0.04 6.85 6.37 2bdsA36 LYS 34 H 0.06 0.29 -0.05 -0.55 8.42 8.16 2bdsA36 LYS 34 HA 0.13 0.18 0.85 -0.75 4.32 4.73 2bdsA36 LYS 34 HB2 0.03 -0.06 -0.03 -0.04 1.87 1.76 2bdsA36 LYS 34 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 2bdsA36 LYS 34 HG2 0.05 0.03 -0.06 -0.04 1.46 1.44 2bdsA36 LYS 34 HG3 0.05 -0.04 -0.53 -0.04 1.46 0.90 2bdsA36 LYS 34 HD2 0.01 -0.08 -0.12 -0.04 1.69 1.46 2bdsA36 LYS 34 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 2bdsA36 LYS 34 HE2 0.04 0.03 -0.07 -0.04 2.99 2.95 2bdsA36 LYS 34 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.83 2bdsA36 TRP 35 H 0.34 0.16 -0.15 -0.55 7.97 7.76 2bdsA36 TRP 35 HA 0.05 -0.00 0.42 -0.75 4.62 4.34 2bdsA36 TRP 35 HB2 0.04 0.04 0.09 -0.04 3.23 3.37 2bdsA36 TRP 35 HB3 0.03 0.01 0.03 -0.04 3.23 3.26 2bdsA36 TRP 35 HD1 0.02 0.04 -0.47 -0.04 7.22 6.78 2bdsA36 TRP 35 HE1 0.02 -0.01 -0.02 -0.04 10.20 10.15 2bdsA36 TRP 35 HE3 0.05 0.03 -0.03 -0.04 7.59 7.60 2bdsA36 TRP 35 HZ2 0.02 -0.01 0.00 -0.04 7.44 7.41 2bdsA36 TRP 35 HZ3 0.02 0.01 -0.12 -0.04 7.13 7.01 2bdsA36 TRP 35 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 2bdsA36 PRO 36 HA -2.07 0.04 0.32 -0.51 4.44 2.22 2bdsA36 PRO 36 HB2 -0.45 -0.02 0.26 -0.04 2.28 2.03 2bdsA36 PRO 36 HB3 -0.84 0.02 0.15 -0.04 2.02 1.31 2bdsA36 PRO 36 HG2 -0.13 0.02 0.09 -0.04 2.03 1.97 2bdsA36 PRO 36 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 2bdsA36 PRO 36 HD2 -0.03 0.11 0.27 -0.04 3.68 3.99 2bdsA36 PRO 36 HD3 0.15 0.10 0.13 -0.04 3.65 3.99 2bdsA36 ASN 37 H -0.08 0.24 -0.30 -0.55 8.53 7.84 2bdsA36 ASN 37 HA -0.11 0.01 -0.21 -0.75 4.76 3.70 2bdsA36 ASN 37 HB2 -0.03 0.04 -0.06 -0.04 2.88 2.78 2bdsA36 ASN 37 HB3 -0.04 0.20 0.23 -0.04 2.79 3.14 2bdsA36 ASN 37 HD21 -0.09 -0.05 -0.11 -0.04 7.03 6.73 2bdsA36 ASN 37 HD22 -0.08 -0.06 -0.00 -0.04 7.74 7.56 2bdsA36 ILE 38 H -0.01 0.54 0.21 -0.55 8.25 8.43 2bdsA36 ILE 38 HA -0.09 -0.24 0.63 -0.75 4.18 3.73 2bdsA36 ILE 38 HB -0.36 0.07 0.04 -0.04 1.89 1.59 2bdsA36 ILE 38 HG12 -0.33 -0.13 -0.45 -0.04 1.49 0.54 2bdsA36 ILE 38 HG13 -0.49 0.37 -0.26 -0.04 1.21 0.79 2bdsA36 ILE 38 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 2bdsA36 ILE 38 HD13 -1.41 -0.02 -0.31 -0.04 0.88 -0.90 2bdsA36 CYS 39 H -0.09 0.26 0.18 -0.55 8.50 8.31 2bdsA36 CYS 39 HA 0.06 0.37 1.11 -0.75 4.58 5.37 2bdsA36 CYS 39 HB2 0.04 -0.03 -0.06 -0.04 2.97 2.88 2bdsA36 CYS 39 HB3 0.05 0.04 -0.36 -0.04 2.97 2.65 2bdsA36 CYS 40 H 0.11 0.75 0.27 -0.55 8.50 9.09 2bdsA36 CYS 40 HA -0.29 -0.05 0.59 -0.75 4.58 4.09 2bdsA36 CYS 40 HB2 -0.60 0.01 0.03 -0.04 2.97 2.37 2bdsA36 CYS 40 HB3 -0.65 -0.03 0.09 -0.04 2.97 2.34 2bdsA36 TYR 41 H 0.01 0.12 0.49 -0.55 8.29 8.36 2bdsA36 TYR 41 HA 0.15 0.17 0.52 -0.75 4.56 4.64 2bdsA36 TYR 41 HB2 0.01 -0.13 0.04 -0.04 3.06 2.94 2bdsA36 TYR 41 HB3 0.05 -0.07 0.11 -0.04 2.98 3.03 2bdsA36 TYR 41 HD2 0.04 -0.14 -0.22 -0.04 7.15 6.80 2bdsA36 TYR 41 HE2 0.12 -0.05 -0.14 -0.04 6.85 6.73 2bdsA36 PRO 42 HA 0.20 0.09 0.37 -0.51 4.44 4.59 2bdsA36 PRO 42 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 2bdsA36 PRO 42 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 2bdsA36 PRO 42 HG2 0.08 0.07 0.09 -0.04 2.03 2.22 2bdsA36 PRO 42 HG3 0.08 0.04 0.13 -0.04 2.03 2.25 2bdsA36 PRO 42 HD2 0.28 0.10 0.12 -0.04 3.68 4.14 2bdsA36 PRO 42 HD3 0.18 -0.15 0.50 -0.04 3.65 4.14 2bdsA36 HIS 43 H 0.07 0.16 -0.02 -0.55 8.41 8.07 2bdsA36 HIS 43 HA -0.07 0.04 0.18 -0.75 4.63 4.02 2bdsA36 HIS 43 HB2 -0.23 -0.04 0.01 -0.04 3.26 2.96 2bdsA36 HIS 43 HB3 -0.71 -0.00 -0.29 -0.04 3.20 2.15 2bdsA36 HIS 43 HD2 -0.09 -0.07 0.04 -0.04 6.97 6.80 2bdsA36 HIS 43 HE1 0.17 0.24 0.19 -0.04 7.75 8.30