============================================================================= 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 10.295 4.547 -3.088 -99.200 -91.000 TRP 16 1.040 -3.778 -0.955 -2.773 -99.200 -91.000 TRP6 16 1.020 -5.901 -1.619 -3.392 -99.200 -91.000 TYR 26 0.840 -4.763 -6.884 -4.908 -99.200 -91.000 TYR 28 0.840 -2.036 -5.571 -0.480 -99.200 -91.000 TYR 33 0.840 -2.727 1.479 6.006 -99.200 -91.000 TRP 35 1.040 -6.715 9.549 4.124 -99.200 -91.000 TRP6 35 1.020 -8.143 11.361 4.379 -99.200 -91.000 TYR 41 0.840 6.207 -3.061 1.079 -99.200 -91.000 HIS 43 0.900 8.894 -5.066 -2.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA16 ALA 1 HA -0.11 -0.05 0.17 -0.75 4.34 3.59 2bdsA16 ALA 1 HB3 -0.19 -0.08 0.13 -0.04 1.41 1.23 2bdsA16 ALA 2 H -0.14 0.02 0.22 -0.55 8.40 7.96 2bdsA16 ALA 2 HA -0.09 0.03 0.36 -0.75 4.34 3.89 2bdsA16 ALA 2 HB3 -0.11 -0.05 0.21 -0.04 1.41 1.42 2bdsA16 PRO 3 HA -0.14 0.21 0.87 -0.51 4.44 4.88 2bdsA16 PRO 3 HB2 -0.16 0.01 0.29 -0.04 2.28 2.38 2bdsA16 PRO 3 HB3 -0.10 0.04 0.16 -0.04 2.02 2.09 2bdsA16 PRO 3 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.95 2bdsA16 PRO 3 HG3 -0.07 0.02 0.08 -0.04 2.03 2.02 2bdsA16 PRO 3 HD2 -0.11 0.03 0.17 -0.04 3.68 3.73 2bdsA16 PRO 3 HD3 -0.08 0.14 0.12 -0.04 3.65 3.78 2bdsA16 CYS 4 H -0.16 0.50 -0.42 -0.55 8.50 7.87 2bdsA16 CYS 4 HA -0.68 0.08 0.66 -0.75 4.58 3.88 2bdsA16 CYS 4 HB2 -0.15 -0.04 -0.00 -0.04 2.97 2.74 2bdsA16 CYS 4 HB3 -0.11 -0.03 -0.02 -0.04 2.97 2.77 2bdsA16 PHE 5 H -1.22 0.06 0.08 -0.55 8.34 6.71 2bdsA16 PHE 5 HA 0.11 0.07 0.10 -0.75 4.62 4.14 2bdsA16 PHE 5 HB2 0.01 0.04 -0.11 -0.04 3.15 3.05 2bdsA16 PHE 5 HB3 0.03 -0.07 0.04 -0.04 3.06 3.02 2bdsA16 PHE 5 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.23 2bdsA16 PHE 5 HE2 0.00 -0.00 0.05 -0.04 7.38 7.39 2bdsA16 PHE 5 HZ 0.00 -0.02 0.05 -0.04 7.32 7.30 2bdsA16 CYS 6 H 0.09 0.47 0.08 -0.55 8.50 8.59 2bdsA16 CYS 6 HA -0.03 0.18 0.73 -0.75 4.58 4.71 2bdsA16 CYS 6 HB2 -1.08 0.06 -0.08 -0.04 2.97 1.84 2bdsA16 CYS 6 HB3 -0.44 0.00 -0.05 -0.04 2.97 2.43 2bdsA16 SER 7 H -0.10 0.14 0.08 -0.55 8.46 8.04 2bdsA16 SER 7 HA -0.03 0.06 0.42 -0.75 4.49 4.19 2bdsA16 SER 7 HB2 -0.03 0.01 0.14 -0.04 3.95 4.03 2bdsA16 SER 7 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 2bdsA16 GLY 8 H -0.03 0.16 0.13 -0.55 8.43 8.15 2bdsA16 GLY 8 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2bdsA16 GLY 8 HA3 -0.02 0.12 0.52 -0.51 4.01 4.12 2bdsA16 LYS 9 H -0.08 0.16 -1.11 -0.55 8.42 6.84 2bdsA16 LYS 9 HA 0.07 0.23 0.89 -0.75 4.32 4.76 2bdsA16 LYS 9 HB2 -0.39 -0.11 -0.04 -0.04 1.87 1.30 2bdsA16 LYS 9 HB3 0.31 0.08 -0.03 -0.04 1.79 2.11 2bdsA16 LYS 9 HG2 0.19 -0.04 -0.07 -0.04 1.46 1.51 2bdsA16 LYS 9 HG3 0.06 0.12 -0.23 -0.04 1.46 1.36 2bdsA16 LYS 9 HD2 -0.08 0.01 -0.28 -0.04 1.69 1.30 2bdsA16 LYS 9 HD3 -0.36 -0.06 -0.18 -0.04 1.68 1.04 2bdsA16 LYS 9 HE2 0.07 -0.05 -0.06 -0.04 2.99 2.91 2bdsA16 LYS 9 HE3 0.02 0.00 -0.07 -0.04 2.99 2.90 2bdsA16 PRO 10 HA 0.08 0.07 0.58 -0.51 4.44 4.66 2bdsA16 PRO 10 HB2 0.04 0.04 -0.06 -0.04 2.28 2.27 2bdsA16 PRO 10 HB3 -0.04 0.01 0.08 -0.04 2.02 2.02 2bdsA16 PRO 10 HG2 0.04 0.04 0.04 -0.04 2.03 2.10 2bdsA16 PRO 10 HG3 0.00 0.01 -0.01 -0.04 2.03 2.00 2bdsA16 PRO 10 HD2 0.08 0.13 0.20 -0.04 3.68 4.05 2bdsA16 PRO 10 HD3 0.03 0.18 -0.24 -0.04 3.65 3.58 2bdsA16 GLY 11 H 0.27 0.13 0.06 -0.55 8.43 8.34 2bdsA16 GLY 11 HA2 0.11 -0.01 0.33 -0.51 4.01 3.93 2bdsA16 GLY 11 HA3 0.08 0.19 0.86 -0.51 4.01 4.64 2bdsA16 ARG 12 H -0.39 0.27 -0.02 -0.55 8.46 7.77 2bdsA16 ARG 12 HA -0.13 0.12 0.15 -0.75 4.34 3.72 2bdsA16 ARG 12 HB2 -0.16 0.05 0.03 -0.04 1.90 1.78 2bdsA16 ARG 12 HB3 -0.15 0.06 -0.37 -0.04 1.80 1.29 2bdsA16 ARG 12 HG2 -0.31 -0.04 -0.12 -0.04 1.67 1.16 2bdsA16 ARG 12 HG3 -1.07 -0.05 -0.03 -0.04 1.67 0.49 2bdsA16 ARG 12 HD2 -0.09 0.05 -0.09 -0.04 3.22 3.05 2bdsA16 ARG 12 HD3 -0.03 -0.09 -0.10 -0.04 3.22 2.97 2bdsA16 GLY 13 H -0.08 0.13 -0.06 -0.55 8.43 7.88 2bdsA16 GLY 13 HA2 -0.05 0.02 0.49 -0.51 4.01 3.95 2bdsA16 GLY 13 HA3 0.28 0.03 0.16 -0.51 4.01 3.97 2bdsA16 ASP 14 H 0.10 0.43 0.16 -0.55 8.40 8.54 2bdsA16 ASP 14 HA -0.01 0.19 0.45 -0.75 4.63 4.51 2bdsA16 ASP 14 HB2 0.32 -0.04 0.20 -0.04 2.71 3.16 2bdsA16 ASP 14 HB3 0.07 -0.05 -0.03 -0.04 2.70 2.64 2bdsA16 LEU 15 H -0.10 0.05 0.24 -0.55 8.37 8.01 2bdsA16 LEU 15 HA 0.03 0.14 1.13 -0.75 4.35 4.89 2bdsA16 LEU 15 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.60 2bdsA16 LEU 15 HB3 -0.10 -0.11 0.25 -0.04 1.64 1.64 2bdsA16 LEU 15 HG -0.00 0.29 -0.01 -0.04 1.64 1.88 2bdsA16 LEU 15 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.76 2bdsA16 LEU 15 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 2bdsA16 TRP 16 H 0.24 0.44 0.52 -0.55 7.97 8.63 2bdsA16 TRP 16 HA -0.08 0.05 0.76 -0.75 4.62 4.59 2bdsA16 TRP 16 HB2 -0.15 0.06 0.04 -0.04 3.23 3.14 2bdsA16 TRP 16 HB3 -0.09 -0.02 0.06 -0.04 3.23 3.14 2bdsA16 TRP 16 HD1 -0.18 0.09 -0.09 -0.04 7.22 7.00 2bdsA16 TRP 16 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.15 2bdsA16 TRP 16 HE3 -0.06 -0.06 0.07 -0.04 7.59 7.50 2bdsA16 TRP 16 HZ2 -0.94 0.01 0.01 -0.04 7.44 6.47 2bdsA16 TRP 16 HZ3 -0.04 -0.02 0.03 -0.04 7.13 7.06 2bdsA16 TRP 16 HH2 -0.14 -0.03 0.03 -0.04 7.19 7.01 2bdsA16 ILE 17 H 0.23 0.06 0.13 -0.55 8.25 8.12 2bdsA16 ILE 17 HA 0.00 0.17 0.53 -0.75 4.18 4.12 2bdsA16 ILE 17 HB 0.03 0.03 0.07 -0.04 1.89 1.99 2bdsA16 ILE 17 HG12 -0.04 0.05 0.07 -0.04 1.49 1.53 2bdsA16 ILE 17 HG13 0.11 -0.03 0.12 -0.04 1.21 1.37 2bdsA16 ILE 17 HG23 -0.05 0.04 0.11 -0.04 0.93 0.99 2bdsA16 ILE 17 HD13 -0.01 0.01 0.03 -0.04 0.88 0.88 2bdsA16 LEU 18 H -0.07 0.13 0.16 -0.55 8.37 8.04 2bdsA16 LEU 18 HA -0.17 -0.01 -0.05 -0.75 4.35 3.36 2bdsA16 LEU 18 HB2 -0.26 -0.08 0.23 -0.04 1.64 1.49 2bdsA16 LEU 18 HB3 -0.70 -0.01 0.18 -0.04 1.64 1.07 2bdsA16 LEU 18 HG -0.17 0.06 0.25 -0.04 1.64 1.74 2bdsA16 LEU 18 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 2bdsA16 LEU 18 HD23 -0.25 -0.01 0.10 -0.04 0.89 0.69 2bdsA16 ARG 19 H 0.12 0.91 0.22 -0.55 8.46 9.17 2bdsA16 ARG 19 HA 0.15 0.09 0.80 -0.75 4.34 4.63 2bdsA16 ARG 19 HB2 0.17 0.03 -0.13 -0.04 1.90 1.92 2bdsA16 ARG 19 HB3 0.03 0.12 -0.10 -0.04 1.80 1.81 2bdsA16 ARG 19 HG2 0.08 0.00 0.02 -0.04 1.67 1.72 2bdsA16 ARG 19 HG3 0.13 -0.03 -0.18 -0.04 1.67 1.55 2bdsA16 ARG 19 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.27 2bdsA16 ARG 19 HD3 0.05 0.02 0.01 -0.04 3.22 3.25 2bdsA16 GLY 20 H 0.21 0.19 0.04 -0.55 8.43 8.32 2bdsA16 GLY 20 HA2 0.25 0.06 0.32 -0.51 4.01 4.12 2bdsA16 GLY 20 HA3 0.12 0.00 0.27 -0.51 4.01 3.89 2bdsA16 THR 21 H 0.09 0.03 -0.42 -0.55 8.28 7.44 2bdsA16 THR 21 HA 0.19 0.17 0.68 -0.75 4.39 4.67 2bdsA16 THR 21 HB 0.01 0.11 -0.11 -0.04 4.32 4.28 2bdsA16 THR 21 HG23 0.00 0.03 -0.16 -0.04 1.22 1.05 2bdsA16 CYS 22 H -0.02 0.14 0.03 -0.55 8.50 8.11 2bdsA16 CYS 22 HA -0.60 0.15 0.65 -0.75 4.58 4.03 2bdsA16 CYS 22 HB2 -0.28 -0.03 -0.01 -0.04 2.97 2.61 2bdsA16 CYS 22 HB3 -0.11 0.08 -0.14 -0.04 2.97 2.76 2bdsA16 PRO 23 HA -0.03 0.10 0.50 -0.51 4.44 4.50 2bdsA16 PRO 23 HB2 0.13 -0.19 0.03 -0.04 2.28 2.20 2bdsA16 PRO 23 HB3 0.05 0.09 0.12 -0.04 2.02 2.24 2bdsA16 PRO 23 HG2 -0.08 0.03 0.09 -0.04 2.03 2.04 2bdsA16 PRO 23 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2bdsA16 PRO 23 HD2 -1.03 0.11 0.21 -0.04 3.68 2.92 2bdsA16 PRO 23 HD3 -0.88 0.20 0.19 -0.04 3.65 3.12 2bdsA16 GLY 24 H 0.03 0.19 0.17 -0.55 8.43 8.26 2bdsA16 GLY 24 HA2 0.05 0.22 0.53 -0.51 4.01 4.30 2bdsA16 GLY 24 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 2bdsA16 GLY 25 H 0.08 -0.01 -0.45 -0.55 8.43 7.50 2bdsA16 GLY 25 HA2 0.01 0.19 0.57 -0.51 4.01 4.27 2bdsA16 GLY 25 HA3 0.06 0.02 0.25 -0.51 4.01 3.83 2bdsA16 TYR 26 H 0.15 0.13 -0.26 -0.55 8.29 7.76 2bdsA16 TYR 26 HA -0.15 0.14 0.51 -0.75 4.56 4.32 2bdsA16 TYR 26 HB2 -0.30 0.04 0.08 -0.04 3.06 2.84 2bdsA16 TYR 26 HB3 -1.25 0.04 -0.04 -0.04 2.98 1.68 2bdsA16 TYR 26 HD2 -0.03 -0.04 -0.04 -0.04 7.15 7.00 2bdsA16 TYR 26 HE2 0.15 0.01 -0.01 -0.04 6.85 6.96 2bdsA16 GLY 27 H -0.03 0.03 -0.56 -0.55 8.43 7.32 2bdsA16 GLY 27 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 2bdsA16 GLY 27 HA3 -0.06 0.13 0.50 -0.51 4.01 4.07 2bdsA16 TYR 28 H -0.17 -0.07 -0.33 -0.55 8.29 7.16 2bdsA16 TYR 28 HA 0.06 0.08 0.41 -0.75 4.56 4.36 2bdsA16 TYR 28 HB2 -0.02 -0.06 -0.14 -0.04 3.06 2.80 2bdsA16 TYR 28 HB3 0.02 0.13 0.01 -0.04 2.98 3.10 2bdsA16 TYR 28 HD2 -0.05 0.07 -0.30 -0.04 7.15 6.83 2bdsA16 TYR 28 HE2 -0.12 0.02 -0.12 -0.04 6.85 6.59 2bdsA16 THR 29 H 0.21 0.15 0.25 -0.55 8.28 8.34 2bdsA16 THR 29 HA 0.09 0.12 0.66 -0.75 4.39 4.50 2bdsA16 THR 29 HB 0.07 -0.04 -0.00 -0.04 4.32 4.30 2bdsA16 THR 29 HG23 0.06 0.09 -0.09 -0.04 1.22 1.23 2bdsA16 SER 30 H 0.14 0.06 0.13 -0.55 8.46 8.24 2bdsA16 SER 30 HA 0.09 0.16 0.81 -0.75 4.49 4.79 2bdsA16 SER 30 HB2 0.14 -0.00 -0.05 -0.04 3.95 4.00 2bdsA16 SER 30 HB3 0.09 0.04 0.03 -0.04 3.93 4.05 2bdsA16 ASN 31 H 0.12 0.28 0.19 -0.55 8.53 8.57 2bdsA16 ASN 31 HA -0.03 -0.01 0.96 -0.75 4.76 4.93 2bdsA16 ASN 31 HB2 -0.57 0.09 -0.16 -0.04 2.88 2.21 2bdsA16 ASN 31 HB3 -0.33 -0.06 0.06 -0.04 2.79 2.42 2bdsA16 ASN 31 HD21 -0.15 -0.04 -0.17 -0.04 7.03 6.64 2bdsA16 ASN 31 HD22 0.08 0.08 -0.23 -0.04 7.74 7.63 2bdsA16 CYS 32 H -0.13 0.44 0.30 -0.55 8.50 8.56 2bdsA16 CYS 32 HA 0.14 0.14 1.01 -0.75 4.58 5.10 2bdsA16 CYS 32 HB2 0.01 0.03 0.03 -0.04 2.97 3.01 2bdsA16 CYS 32 HB3 -0.05 -0.13 0.12 -0.04 2.97 2.88 2bdsA16 TYR 33 H 0.25 0.17 0.20 -0.55 8.29 8.36 2bdsA16 TYR 33 HA 0.05 0.13 0.89 -0.75 4.56 4.87 2bdsA16 TYR 33 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2bdsA16 TYR 33 HB3 0.05 0.01 -0.01 -0.04 2.98 2.99 2bdsA16 TYR 33 HD2 0.01 -0.00 -0.12 -0.04 7.15 6.99 2bdsA16 TYR 33 HE2 -0.05 0.06 -0.22 -0.04 6.85 6.59 2bdsA16 LYS 34 H 0.16 0.39 0.19 -0.55 8.42 8.61 2bdsA16 LYS 34 HA 0.15 0.04 0.63 -0.75 4.32 4.38 2bdsA16 LYS 34 HB2 0.09 0.04 0.08 -0.04 1.87 2.03 2bdsA16 LYS 34 HB3 0.08 0.04 -0.12 -0.04 1.79 1.75 2bdsA16 LYS 34 HG2 0.07 0.13 -0.12 -0.04 1.46 1.51 2bdsA16 LYS 34 HG3 0.06 -0.01 -0.09 -0.04 1.46 1.37 2bdsA16 LYS 34 HD2 0.05 -0.09 -0.54 -0.04 1.69 1.06 2bdsA16 LYS 34 HD3 0.02 -0.04 -0.19 -0.04 1.68 1.43 2bdsA16 LYS 34 HE2 0.05 0.02 -0.13 -0.04 2.99 2.89 2bdsA16 LYS 34 HE3 0.06 0.00 -0.12 -0.04 2.99 2.89 2bdsA16 TRP 35 H 0.35 0.04 0.06 -0.55 7.97 7.87 2bdsA16 TRP 35 HA 0.04 0.02 0.37 -0.75 4.62 4.30 2bdsA16 TRP 35 HB2 0.04 -0.01 0.11 -0.04 3.23 3.33 2bdsA16 TRP 35 HB3 0.03 0.05 -0.06 -0.04 3.23 3.20 2bdsA16 TRP 35 HD1 0.07 0.06 -0.19 -0.04 7.22 7.12 2bdsA16 TRP 35 HE1 0.04 -0.01 -0.22 -0.04 10.20 9.97 2bdsA16 TRP 35 HE3 0.02 0.02 -0.04 -0.04 7.59 7.55 2bdsA16 TRP 35 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 2bdsA16 TRP 35 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2bdsA16 TRP 35 HH2 0.01 -0.01 0.00 -0.04 7.19 7.16 2bdsA16 PRO 36 HA -1.14 0.02 0.33 -0.51 4.44 3.13 2bdsA16 PRO 36 HB2 -0.38 0.00 0.19 -0.04 2.28 2.05 2bdsA16 PRO 36 HB3 -0.74 0.01 0.15 -0.04 2.02 1.40 2bdsA16 PRO 36 HG2 -0.13 0.03 0.06 -0.04 2.03 1.94 2bdsA16 PRO 36 HG3 -0.14 0.01 0.07 -0.04 2.03 1.93 2bdsA16 PRO 36 HD2 -0.03 0.12 0.27 -0.04 3.68 4.00 2bdsA16 PRO 36 HD3 0.04 0.11 0.12 -0.04 3.65 3.87 2bdsA16 ASN 37 H 0.02 0.44 0.04 -0.55 8.53 8.48 2bdsA16 ASN 37 HA -0.03 0.01 -0.13 -0.75 4.76 3.86 2bdsA16 ASN 37 HB2 0.00 0.05 -0.14 -0.04 2.88 2.75 2bdsA16 ASN 37 HB3 -0.01 0.19 0.13 -0.04 2.79 3.06 2bdsA16 ASN 37 HD21 -0.08 -0.05 -0.11 -0.04 7.03 6.75 2bdsA16 ASN 37 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.59 2bdsA16 ILE 38 H 0.07 0.85 0.20 -0.55 8.25 8.82 2bdsA16 ILE 38 HA 0.01 -0.07 0.74 -0.75 4.18 4.10 2bdsA16 ILE 38 HB -0.02 -0.00 -0.06 -0.04 1.89 1.76 2bdsA16 ILE 38 HG12 -0.24 -0.17 -0.46 -0.04 1.49 0.58 2bdsA16 ILE 38 HG13 -0.48 0.36 -0.04 -0.04 1.21 1.01 2bdsA16 ILE 38 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.83 2bdsA16 ILE 38 HD13 -0.96 0.01 -0.28 -0.04 0.88 -0.39 2bdsA16 CYS 39 H -0.07 0.37 0.18 -0.55 8.50 8.43 2bdsA16 CYS 39 HA 0.11 0.04 1.01 -0.75 4.58 4.98 2bdsA16 CYS 39 HB2 0.05 0.02 -0.20 -0.04 2.97 2.80 2bdsA16 CYS 39 HB3 0.04 0.04 -0.48 -0.04 2.97 2.53 2bdsA16 CYS 40 H 0.18 0.56 0.26 -0.55 8.50 8.95 2bdsA16 CYS 40 HA -0.34 -0.04 0.58 -0.75 4.58 4.03 2bdsA16 CYS 40 HB2 -0.61 -0.04 0.06 -0.04 2.97 2.34 2bdsA16 CYS 40 HB3 -1.00 0.02 0.03 -0.04 2.97 1.98 2bdsA16 TYR 41 H -0.10 0.14 0.48 -0.55 8.29 8.26 2bdsA16 TYR 41 HA 0.11 0.12 0.63 -0.75 4.56 4.66 2bdsA16 TYR 41 HB2 -0.00 -0.15 0.02 -0.04 3.06 2.89 2bdsA16 TYR 41 HB3 0.05 -0.03 0.06 -0.04 2.98 3.02 2bdsA16 TYR 41 HD2 0.06 0.00 -0.18 -0.04 7.15 6.99 2bdsA16 TYR 41 HE2 0.14 0.03 -0.22 -0.04 6.85 6.76 2bdsA16 PRO 42 HA 0.09 0.04 0.42 -0.51 4.44 4.48 2bdsA16 PRO 42 HB2 -0.02 0.08 -0.07 -0.04 2.28 2.23 2bdsA16 PRO 42 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 2bdsA16 PRO 42 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 2bdsA16 PRO 42 HG3 0.10 -0.00 0.11 -0.04 2.03 2.20 2bdsA16 PRO 42 HD2 0.27 0.14 0.16 -0.04 3.68 4.21 2bdsA16 PRO 42 HD3 0.22 -0.25 0.55 -0.04 3.65 4.13 2bdsA16 HIS 43 H -0.69 0.16 0.10 -0.55 8.41 7.43 2bdsA16 HIS 43 HA -0.18 0.24 0.64 -0.75 4.63 4.58 2bdsA16 HIS 43 HB2 -0.32 0.02 -0.04 -0.04 3.26 2.88 2bdsA16 HIS 43 HB3 -1.49 -0.02 0.18 -0.04 3.20 1.82 2bdsA16 HIS 43 HD2 -0.05 -0.00 0.01 -0.04 6.97 6.88 2bdsA16 HIS 43 HE1 0.17 0.12 0.05 -0.04 7.75 8.05