============================================================================= 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 11.015 3.736 -3.283 -99.200 -91.000 TRP 16 1.040 -3.553 -0.882 -3.103 -99.200 -91.000 TRP6 16 1.020 -5.633 -1.467 -3.931 -99.200 -91.000 TYR 26 0.840 -6.843 -7.265 -5.157 -99.200 -91.000 TYR 28 0.840 -1.744 -5.425 -1.068 -99.200 -91.000 TYR 33 0.840 -3.353 1.575 5.551 -99.200 -91.000 TRP 35 1.040 -6.929 9.111 4.314 -99.200 -91.000 TRP6 35 1.020 -8.514 10.772 4.644 -99.200 -91.000 TYR 41 0.840 6.292 -3.091 1.294 -99.200 -91.000 HIS 43 0.900 9.184 -4.946 -1.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA3 ALA 1 HA -0.11 -0.04 0.18 -0.75 4.34 3.62 2bdsA3 ALA 1 HB3 -0.09 -0.08 0.13 -0.04 1.41 1.32 2bdsA3 ALA 2 H -0.11 -0.12 0.26 -0.55 8.40 7.89 2bdsA3 ALA 2 HA -0.05 0.08 0.41 -0.75 4.34 4.02 2bdsA3 ALA 2 HB3 -0.07 -0.06 0.23 -0.04 1.41 1.47 2bdsA3 PRO 3 HA 0.03 0.18 0.81 -0.51 4.44 4.94 2bdsA3 PRO 3 HB2 0.16 0.02 0.27 -0.04 2.28 2.69 2bdsA3 PRO 3 HB3 0.05 0.04 0.14 -0.04 2.02 2.20 2bdsA3 PRO 3 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2bdsA3 PRO 3 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 2bdsA3 PRO 3 HD2 -0.04 0.04 0.18 -0.04 3.68 3.81 2bdsA3 PRO 3 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2bdsA3 CYS 4 H -0.02 0.37 -0.57 -0.55 8.50 7.74 2bdsA3 CYS 4 HA -0.41 0.03 0.44 -0.75 4.58 3.89 2bdsA3 CYS 4 HB2 -0.14 -0.03 0.01 -0.04 2.97 2.76 2bdsA3 CYS 4 HB3 -0.05 -0.01 -0.00 -0.04 2.97 2.87 2bdsA3 PHE 5 H -0.98 0.06 0.12 -0.55 8.34 6.98 2bdsA3 PHE 5 HA 0.12 0.07 0.08 -0.75 4.62 4.14 2bdsA3 PHE 5 HB2 0.02 -0.02 -0.10 -0.04 3.15 3.02 2bdsA3 PHE 5 HB3 0.06 0.13 0.01 -0.04 3.06 3.22 2bdsA3 PHE 5 HD2 0.01 0.01 -0.18 -0.04 7.28 7.08 2bdsA3 PHE 5 HE2 -0.00 0.02 0.10 -0.04 7.38 7.45 2bdsA3 PHE 5 HZ -0.00 -0.05 0.05 -0.04 7.32 7.28 2bdsA3 CYS 6 H 0.17 0.39 0.05 -0.55 8.50 8.56 2bdsA3 CYS 6 HA -0.02 0.18 0.73 -0.75 4.58 4.72 2bdsA3 CYS 6 HB2 -0.87 0.06 -0.04 -0.04 2.97 2.08 2bdsA3 CYS 6 HB3 -0.37 -0.00 -0.02 -0.04 2.97 2.54 2bdsA3 SER 7 H -0.09 0.12 0.08 -0.55 8.46 8.03 2bdsA3 SER 7 HA 0.00 0.08 0.45 -0.75 4.49 4.27 2bdsA3 SER 7 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.03 2bdsA3 SER 7 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.89 2bdsA3 GLY 8 H 0.01 0.18 0.14 -0.55 8.43 8.21 2bdsA3 GLY 8 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2bdsA3 GLY 8 HA3 -0.01 0.12 0.51 -0.51 4.01 4.11 2bdsA3 LYS 9 H -0.03 0.16 -1.07 -0.55 8.42 6.92 2bdsA3 LYS 9 HA 0.06 0.20 0.86 -0.75 4.32 4.68 2bdsA3 LYS 9 HB2 -0.25 -0.17 -0.05 -0.04 1.87 1.37 2bdsA3 LYS 9 HB3 0.29 0.13 -0.02 -0.04 1.79 2.16 2bdsA3 LYS 9 HG2 0.09 -0.00 -0.06 -0.04 1.46 1.45 2bdsA3 LYS 9 HG3 -0.03 0.04 -0.43 -0.04 1.46 1.01 2bdsA3 LYS 9 HD2 -0.31 0.09 -0.20 -0.04 1.69 1.22 2bdsA3 LYS 9 HD3 -1.03 -0.06 -0.10 -0.04 1.68 0.46 2bdsA3 LYS 9 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2bdsA3 LYS 9 HE3 -0.06 0.04 -0.09 -0.04 2.99 2.84 2bdsA3 PRO 10 HA -0.12 0.12 0.51 -0.51 4.44 4.44 2bdsA3 PRO 10 HB2 -0.09 0.01 0.08 -0.04 2.28 2.24 2bdsA3 PRO 10 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 2bdsA3 PRO 10 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2bdsA3 PRO 10 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 2bdsA3 PRO 10 HD2 0.07 0.10 0.17 -0.04 3.68 3.98 2bdsA3 PRO 10 HD3 0.03 0.27 -0.05 -0.04 3.65 3.86 2bdsA3 GLY 11 H -0.35 0.10 0.09 -0.55 8.43 7.72 2bdsA3 GLY 11 HA2 -0.13 -0.01 0.34 -0.51 4.01 3.69 2bdsA3 GLY 11 HA3 -0.03 0.11 0.60 -0.51 4.01 4.17 2bdsA3 ARG 12 H -0.94 0.24 0.15 -0.55 8.46 7.36 2bdsA3 ARG 12 HA 0.20 0.18 0.27 -0.75 4.34 4.24 2bdsA3 ARG 12 HB2 -0.06 0.12 -0.04 -0.04 1.90 1.88 2bdsA3 ARG 12 HB3 -0.07 0.06 -0.28 -0.04 1.80 1.47 2bdsA3 ARG 12 HG2 -0.34 -0.06 -0.13 -0.04 1.67 1.10 2bdsA3 ARG 12 HG3 -1.06 -0.04 0.06 -0.04 1.67 0.59 2bdsA3 ARG 12 HD2 -0.05 0.04 -0.10 -0.04 3.22 3.06 2bdsA3 ARG 12 HD3 -0.02 -0.09 -0.07 -0.04 3.22 3.00 2bdsA3 GLY 13 H 0.11 0.12 -0.20 -0.55 8.43 7.91 2bdsA3 GLY 13 HA2 0.02 0.09 0.62 -0.51 4.01 4.23 2bdsA3 GLY 13 HA3 0.30 0.02 0.16 -0.51 4.01 3.98 2bdsA3 ASP 14 H 0.13 0.51 0.22 -0.55 8.40 8.71 2bdsA3 ASP 14 HA 0.03 0.15 0.58 -0.75 4.63 4.64 2bdsA3 ASP 14 HB2 0.36 -0.06 0.23 -0.04 2.71 3.20 2bdsA3 ASP 14 HB3 0.18 -0.01 -0.02 -0.04 2.70 2.82 2bdsA3 LEU 15 H -0.09 -0.06 0.33 -0.55 8.37 8.00 2bdsA3 LEU 15 HA 0.00 0.12 0.91 -0.75 4.35 4.63 2bdsA3 LEU 15 HB2 -0.07 -0.01 0.13 -0.04 1.64 1.64 2bdsA3 LEU 15 HB3 -0.12 -0.10 0.30 -0.04 1.64 1.68 2bdsA3 LEU 15 HG -0.10 0.00 -0.18 -0.04 1.64 1.32 2bdsA3 LEU 15 HD13 -0.03 0.09 -0.04 -0.04 0.93 0.92 2bdsA3 LEU 15 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.75 2bdsA3 TRP 16 H 0.18 0.58 0.63 -0.55 7.97 8.81 2bdsA3 TRP 16 HA -0.07 0.07 0.73 -0.75 4.62 4.60 2bdsA3 TRP 16 HB2 -0.15 0.11 0.04 -0.04 3.23 3.19 2bdsA3 TRP 16 HB3 -0.09 -0.06 0.11 -0.04 3.23 3.15 2bdsA3 TRP 16 HD1 -0.16 0.17 -0.07 -0.04 7.22 7.12 2bdsA3 TRP 16 HE1 0.19 0.01 -0.05 -0.04 10.20 10.32 2bdsA3 TRP 16 HE3 -0.05 -0.11 0.10 -0.04 7.59 7.48 2bdsA3 TRP 16 HZ2 -0.40 0.01 0.00 -0.04 7.44 7.01 2bdsA3 TRP 16 HZ3 -0.06 -0.02 0.03 -0.04 7.13 7.04 2bdsA3 TRP 16 HH2 -0.33 -0.01 0.02 -0.04 7.19 6.83 2bdsA3 ILE 17 H 0.37 0.06 0.13 -0.55 8.25 8.26 2bdsA3 ILE 17 HA -0.00 0.22 0.75 -0.75 4.18 4.40 2bdsA3 ILE 17 HB 0.03 0.02 0.08 -0.04 1.89 1.98 2bdsA3 ILE 17 HG12 -0.02 0.03 0.00 -0.04 1.49 1.46 2bdsA3 ILE 17 HG13 0.21 -0.02 0.09 -0.04 1.21 1.44 2bdsA3 ILE 17 HG23 -0.05 0.03 0.07 -0.04 0.93 0.94 2bdsA3 ILE 17 HD13 0.01 0.01 0.01 -0.04 0.88 0.88 2bdsA3 LEU 18 H -0.08 0.13 0.17 -0.55 8.37 8.04 2bdsA3 LEU 18 HA -0.20 -0.01 -0.02 -0.75 4.35 3.37 2bdsA3 LEU 18 HB2 -0.30 -0.08 0.25 -0.04 1.64 1.46 2bdsA3 LEU 18 HB3 -0.76 -0.06 0.18 -0.04 1.64 0.96 2bdsA3 LEU 18 HG -0.19 0.11 0.28 -0.04 1.64 1.80 2bdsA3 LEU 18 HD13 -0.07 -0.02 0.09 -0.04 0.93 0.88 2bdsA3 LEU 18 HD23 -0.27 -0.02 0.11 -0.04 0.89 0.66 2bdsA3 ARG 19 H 0.13 0.82 0.30 -0.55 8.46 9.15 2bdsA3 ARG 19 HA 0.15 0.10 0.84 -0.75 4.34 4.67 2bdsA3 ARG 19 HB2 0.10 0.03 -0.01 -0.04 1.90 1.98 2bdsA3 ARG 19 HB3 0.08 0.11 0.01 -0.04 1.80 1.96 2bdsA3 ARG 19 HG2 0.12 0.06 -0.37 -0.04 1.67 1.43 2bdsA3 ARG 19 HG3 0.19 -0.07 -0.37 -0.04 1.67 1.38 2bdsA3 ARG 19 HD2 0.36 -0.06 -0.03 -0.04 3.22 3.46 2bdsA3 ARG 19 HD3 0.06 0.03 -0.00 -0.04 3.22 3.27 2bdsA3 GLY 20 H 0.22 0.18 0.06 -0.55 8.43 8.34 2bdsA3 GLY 20 HA2 0.23 0.03 0.26 -0.51 4.01 4.03 2bdsA3 GLY 20 HA3 0.11 0.00 0.28 -0.51 4.01 3.89 2bdsA3 THR 21 H 0.14 0.04 -0.59 -0.55 8.28 7.32 2bdsA3 THR 21 HA 0.23 0.14 0.55 -0.75 4.39 4.55 2bdsA3 THR 21 HB 0.02 0.10 -0.10 -0.04 4.32 4.30 2bdsA3 THR 21 HG23 -0.08 0.00 -0.12 -0.04 1.22 0.98 2bdsA3 CYS 22 H 0.18 0.14 0.01 -0.55 8.50 8.28 2bdsA3 CYS 22 HA -0.37 0.15 0.60 -0.75 4.58 4.20 2bdsA3 CYS 22 HB2 -0.10 -0.02 -0.02 -0.04 2.97 2.79 2bdsA3 CYS 22 HB3 -0.09 0.05 -0.17 -0.04 2.97 2.71 2bdsA3 PRO 23 HA -0.03 0.05 0.29 -0.51 4.44 4.24 2bdsA3 PRO 23 HB2 0.15 -0.19 0.11 -0.04 2.28 2.31 2bdsA3 PRO 23 HB3 0.05 0.09 0.11 -0.04 2.02 2.23 2bdsA3 PRO 23 HG2 -0.46 0.02 0.11 -0.04 2.03 1.66 2bdsA3 PRO 23 HG3 -0.50 0.09 0.10 -0.04 2.03 1.67 2bdsA3 PRO 23 HD2 -0.75 0.10 0.17 -0.04 3.68 3.15 2bdsA3 PRO 23 HD3 -0.79 0.20 0.21 -0.04 3.65 3.22 2bdsA3 GLY 24 H 0.02 0.15 0.17 -0.55 8.43 8.21 2bdsA3 GLY 24 HA2 0.04 0.16 0.36 -0.51 4.01 4.05 2bdsA3 GLY 24 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 2bdsA3 GLY 25 H 0.07 -0.16 -0.99 -0.55 8.43 6.81 2bdsA3 GLY 25 HA2 0.04 0.12 0.17 -0.51 4.01 3.83 2bdsA3 GLY 25 HA3 0.08 -0.06 0.26 -0.51 4.01 3.78 2bdsA3 TYR 26 H 0.18 0.23 0.01 -0.55 8.29 8.16 2bdsA3 TYR 26 HA -0.05 0.14 0.61 -0.75 4.56 4.50 2bdsA3 TYR 26 HB2 -0.13 -0.02 0.17 -0.04 3.06 3.03 2bdsA3 TYR 26 HB3 -0.34 0.04 -0.04 -0.04 2.98 2.60 2bdsA3 TYR 26 HD2 0.00 -0.04 -0.01 -0.04 7.15 7.06 2bdsA3 TYR 26 HE2 0.12 0.00 -0.00 -0.04 6.85 6.92 2bdsA3 GLY 27 H 0.01 0.05 -0.06 -0.55 8.43 7.89 2bdsA3 GLY 27 HA2 -0.01 0.05 0.20 -0.51 4.01 3.73 2bdsA3 GLY 27 HA3 -0.07 0.16 0.67 -0.51 4.01 4.27 2bdsA3 TYR 28 H -0.14 -0.10 0.03 -0.55 8.29 7.53 2bdsA3 TYR 28 HA 0.05 0.12 0.46 -0.75 4.56 4.44 2bdsA3 TYR 28 HB2 -0.03 -0.04 -0.08 -0.04 3.06 2.86 2bdsA3 TYR 28 HB3 0.02 0.09 0.09 -0.04 2.98 3.14 2bdsA3 TYR 28 HD2 -0.09 0.05 -0.25 -0.04 7.15 6.82 2bdsA3 TYR 28 HE2 -0.06 0.04 -0.12 -0.04 6.85 6.68 2bdsA3 THR 29 H 0.22 0.25 0.27 -0.55 8.28 8.47 2bdsA3 THR 29 HA 0.09 0.08 0.47 -0.75 4.39 4.28 2bdsA3 THR 29 HB 0.07 -0.05 -0.01 -0.04 4.32 4.28 2bdsA3 THR 29 HG23 0.06 0.05 -0.05 -0.04 1.22 1.24 2bdsA3 SER 30 H 0.15 0.10 0.13 -0.55 8.46 8.28 2bdsA3 SER 30 HA 0.08 0.16 0.80 -0.75 4.49 4.77 2bdsA3 SER 30 HB2 0.14 0.01 -0.05 -0.04 3.95 4.01 2bdsA3 SER 30 HB3 0.09 0.04 0.03 -0.04 3.93 4.06 2bdsA3 ASN 31 H 0.09 0.30 0.21 -0.55 8.53 8.58 2bdsA3 ASN 31 HA 0.02 -0.01 0.86 -0.75 4.76 4.87 2bdsA3 ASN 31 HB2 -0.19 0.10 -0.12 -0.04 2.88 2.64 2bdsA3 ASN 31 HB3 -0.19 -0.06 0.06 -0.04 2.79 2.56 2bdsA3 ASN 31 HD21 0.03 0.00 -0.50 -0.04 7.03 6.52 2bdsA3 ASN 31 HD22 0.09 0.02 -0.24 -0.04 7.74 7.57 2bdsA3 CYS 32 H -0.09 0.43 0.31 -0.55 8.50 8.61 2bdsA3 CYS 32 HA 0.09 0.14 1.03 -0.75 4.58 5.08 2bdsA3 CYS 32 HB2 -0.01 0.04 -0.01 -0.04 2.97 2.95 2bdsA3 CYS 32 HB3 -0.05 -0.07 0.09 -0.04 2.97 2.90 2bdsA3 TYR 33 H 0.19 0.17 0.19 -0.55 8.29 8.28 2bdsA3 TYR 33 HA 0.05 0.14 0.79 -0.75 4.56 4.79 2bdsA3 TYR 33 HB2 0.00 -0.02 0.14 -0.04 3.06 3.14 2bdsA3 TYR 33 HB3 0.04 0.00 -0.04 -0.04 2.98 2.95 2bdsA3 TYR 33 HD2 0.03 0.01 -0.19 -0.04 7.15 6.96 2bdsA3 TYR 33 HE2 -0.02 0.05 -0.36 -0.04 6.85 6.48 2bdsA3 LYS 34 H 0.11 0.40 0.20 -0.55 8.42 8.57 2bdsA3 LYS 34 HA 0.13 0.07 0.75 -0.75 4.32 4.51 2bdsA3 LYS 34 HB2 0.04 -0.05 -0.02 -0.04 1.87 1.79 2bdsA3 LYS 34 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 2bdsA3 LYS 34 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.40 2bdsA3 LYS 34 HG3 0.06 0.23 -0.07 -0.04 1.46 1.64 2bdsA3 LYS 34 HD2 0.01 -0.08 -0.43 -0.04 1.69 1.16 2bdsA3 LYS 34 HD3 0.00 0.02 -0.15 -0.04 1.68 1.51 2bdsA3 LYS 34 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2bdsA3 LYS 34 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 2bdsA3 TRP 35 H 0.34 0.06 0.03 -0.55 7.97 7.86 2bdsA3 TRP 35 HA 0.04 0.03 0.37 -0.75 4.62 4.31 2bdsA3 TRP 35 HB2 0.04 -0.01 0.11 -0.04 3.23 3.33 2bdsA3 TRP 35 HB3 0.02 0.05 -0.06 -0.04 3.23 3.21 2bdsA3 TRP 35 HD1 0.09 0.07 -0.18 -0.04 7.22 7.16 2bdsA3 TRP 35 HE1 0.06 -0.02 -0.28 -0.04 10.20 9.92 2bdsA3 TRP 35 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 2bdsA3 TRP 35 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.39 2bdsA3 TRP 35 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 2bdsA3 TRP 35 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2bdsA3 PRO 36 HA -0.98 0.02 0.32 -0.51 4.44 3.30 2bdsA3 PRO 36 HB2 -0.35 -0.00 0.19 -0.04 2.28 2.07 2bdsA3 PRO 36 HB3 -0.62 0.01 0.15 -0.04 2.02 1.52 2bdsA3 PRO 36 HG2 -0.12 0.03 0.06 -0.04 2.03 1.95 2bdsA3 PRO 36 HG3 -0.11 0.01 0.07 -0.04 2.03 1.96 2bdsA3 PRO 36 HD2 -0.03 0.12 0.25 -0.04 3.68 3.98 2bdsA3 PRO 36 HD3 0.04 0.11 0.13 -0.04 3.65 3.88 2bdsA3 ASN 37 H 0.03 0.45 0.05 -0.55 8.53 8.50 2bdsA3 ASN 37 HA -0.03 0.02 -0.15 -0.75 4.76 3.84 2bdsA3 ASN 37 HB2 -0.02 0.05 -0.13 -0.04 2.88 2.75 2bdsA3 ASN 37 HB3 -0.02 0.28 0.19 -0.04 2.79 3.21 2bdsA3 ASN 37 HD21 -0.09 -0.05 -0.06 -0.04 7.03 6.80 2bdsA3 ASN 37 HD22 -0.06 0.01 0.06 -0.04 7.74 7.70 2bdsA3 ILE 38 H 0.04 0.57 -0.01 -0.55 8.25 8.31 2bdsA3 ILE 38 HA -0.06 -0.03 0.72 -0.75 4.18 4.06 2bdsA3 ILE 38 HB -0.26 0.00 -0.10 -0.04 1.89 1.49 2bdsA3 ILE 38 HG12 -0.24 -0.17 -0.56 -0.04 1.49 0.48 2bdsA3 ILE 38 HG13 -0.44 0.44 -0.04 -0.04 1.21 1.13 2bdsA3 ILE 38 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2bdsA3 ILE 38 HD13 -1.47 -0.03 -0.29 -0.04 0.88 -0.95 2bdsA3 CYS 39 H -0.08 0.35 0.23 -0.55 8.50 8.45 2bdsA3 CYS 39 HA 0.11 0.17 1.04 -0.75 4.58 5.15 2bdsA3 CYS 39 HB2 0.06 0.01 -0.24 -0.04 2.97 2.76 2bdsA3 CYS 39 HB3 0.05 0.03 -0.49 -0.04 2.97 2.52 2bdsA3 CYS 40 H 0.14 0.66 0.32 -0.55 8.50 9.06 2bdsA3 CYS 40 HA -0.24 0.02 0.80 -0.75 4.58 4.40 2bdsA3 CYS 40 HB2 -0.49 -0.03 -0.02 -0.04 2.97 2.39 2bdsA3 CYS 40 HB3 -1.17 0.01 0.05 -0.04 2.97 1.82 2bdsA3 TYR 41 H -0.02 0.23 0.53 -0.55 8.29 8.47 2bdsA3 TYR 41 HA 0.13 0.15 0.63 -0.75 4.56 4.71 2bdsA3 TYR 41 HB2 0.02 -0.12 -0.09 -0.04 3.06 2.82 2bdsA3 TYR 41 HB3 0.06 -0.07 0.02 -0.04 2.98 2.95 2bdsA3 TYR 41 HD2 0.06 -0.04 -0.23 -0.04 7.15 6.89 2bdsA3 TYR 41 HE2 0.13 0.03 -0.17 -0.04 6.85 6.80 2bdsA3 PRO 42 HA 0.16 0.03 0.41 -0.51 4.44 4.53 2bdsA3 PRO 42 HB2 0.01 0.09 -0.07 -0.04 2.28 2.27 2bdsA3 PRO 42 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 2bdsA3 PRO 42 HG2 0.08 0.07 0.05 -0.04 2.03 2.18 2bdsA3 PRO 42 HG3 0.10 0.02 0.10 -0.04 2.03 2.21 2bdsA3 PRO 42 HD2 0.26 0.11 0.15 -0.04 3.68 4.16 2bdsA3 PRO 42 HD3 0.20 -0.17 0.53 -0.04 3.65 4.17 2bdsA3 HIS 43 H -0.49 0.17 0.10 -0.55 8.41 7.64 2bdsA3 HIS 43 HA -0.16 0.25 0.69 -0.75 4.63 4.66 2bdsA3 HIS 43 HB2 -0.32 0.04 0.03 -0.04 3.26 2.98 2bdsA3 HIS 43 HB3 -1.45 -0.04 0.16 -0.04 3.20 1.82 2bdsA3 HIS 43 HD2 -0.06 -0.00 0.04 -0.04 6.97 6.91 2bdsA3 HIS 43 HE1 0.13 0.25 0.11 -0.04 7.75 8.20