============================================================================= 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 10.538 4.033 -2.995 -99.200 -91.000 TRP 16 1.040 -3.661 -0.918 -2.832 -99.200 -91.000 TRP6 16 1.020 -5.701 -1.579 -3.691 -99.200 -91.000 TYR 26 0.840 -6.253 -6.988 2.293 -99.200 -91.000 TYR 28 0.840 -1.590 -5.483 -0.777 -99.200 -91.000 TYR 33 0.840 -2.323 1.064 6.152 -99.200 -91.000 TRP 35 1.040 -6.935 7.807 4.878 -99.200 -91.000 TRP6 35 1.020 -8.789 9.126 5.305 -99.200 -91.000 TYR 41 0.840 6.366 -2.827 1.121 -99.200 -91.000 HIS 43 0.900 9.283 -4.445 -2.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA37 ALA 1 HA -0.10 -0.07 0.16 -0.75 4.34 3.59 2bdsA37 ALA 1 HB3 -0.05 -0.05 0.09 -0.04 1.41 1.36 2bdsA37 ALA 2 H -0.12 -0.24 0.27 -0.55 8.40 7.77 2bdsA37 ALA 2 HA -0.12 0.02 0.38 -0.75 4.34 3.87 2bdsA37 ALA 2 HB3 -0.12 -0.15 0.18 -0.04 1.41 1.28 2bdsA37 PRO 3 HA -0.22 0.20 0.79 -0.51 4.44 4.71 2bdsA37 PRO 3 HB2 -0.22 -0.01 0.19 -0.04 2.28 2.20 2bdsA37 PRO 3 HB3 -0.12 0.04 0.17 -0.04 2.02 2.07 2bdsA37 PRO 3 HG2 -0.12 -0.02 0.04 -0.04 2.03 1.89 2bdsA37 PRO 3 HG3 -0.09 0.04 0.07 -0.04 2.03 2.01 2bdsA37 PRO 3 HD2 -0.14 0.02 0.19 -0.04 3.68 3.72 2bdsA37 PRO 3 HD3 -0.11 0.19 0.12 -0.04 3.65 3.81 2bdsA37 CYS 4 H -0.24 0.04 -0.80 -0.55 8.50 6.96 2bdsA37 CYS 4 HA -0.62 0.04 0.45 -0.75 4.58 3.70 2bdsA37 CYS 4 HB2 -0.11 0.03 -0.05 -0.04 2.97 2.79 2bdsA37 CYS 4 HB3 -0.16 -0.07 0.02 -0.04 2.97 2.73 2bdsA37 PHE 5 H -1.00 0.08 0.05 -0.55 8.34 6.92 2bdsA37 PHE 5 HA 0.17 0.10 -0.11 -0.75 4.62 4.02 2bdsA37 PHE 5 HB2 0.02 0.01 -0.06 -0.04 3.15 3.08 2bdsA37 PHE 5 HB3 0.06 0.19 -0.00 -0.04 3.06 3.27 2bdsA37 PHE 5 HD2 0.00 -0.05 -0.28 -0.04 7.28 6.91 2bdsA37 PHE 5 HE2 -0.01 -0.03 0.05 -0.04 7.38 7.35 2bdsA37 PHE 5 HZ -0.01 -0.06 0.04 -0.04 7.32 7.26 2bdsA37 CYS 6 H 0.14 0.48 0.12 -0.55 8.50 8.69 2bdsA37 CYS 6 HA -0.04 0.18 0.76 -0.75 4.58 4.73 2bdsA37 CYS 6 HB2 -1.21 0.05 -0.04 -0.04 2.97 1.74 2bdsA37 CYS 6 HB3 -0.44 -0.02 -0.03 -0.04 2.97 2.43 2bdsA37 SER 7 H -0.11 0.15 0.09 -0.55 8.46 8.03 2bdsA37 SER 7 HA -0.03 0.08 0.50 -0.75 4.49 4.29 2bdsA37 SER 7 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 2bdsA37 SER 7 HB3 -0.03 -0.02 0.19 -0.04 3.93 4.03 2bdsA37 GLY 8 H -0.03 0.23 0.19 -0.55 8.43 8.28 2bdsA37 GLY 8 HA2 -0.02 -0.00 0.33 -0.51 4.01 3.80 2bdsA37 GLY 8 HA3 -0.03 0.16 0.67 -0.51 4.01 4.29 2bdsA37 LYS 9 H -0.06 0.19 -0.68 -0.55 8.42 7.31 2bdsA37 LYS 9 HA 0.06 0.21 0.89 -0.75 4.32 4.73 2bdsA37 LYS 9 HB2 -0.30 -0.15 -0.01 -0.04 1.87 1.36 2bdsA37 LYS 9 HB3 0.28 0.11 -0.00 -0.04 1.79 2.14 2bdsA37 LYS 9 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.34 2bdsA37 LYS 9 HG3 -0.01 0.12 -0.35 -0.04 1.46 1.18 2bdsA37 LYS 9 HD2 -0.19 0.10 -0.47 -0.04 1.69 1.09 2bdsA37 LYS 9 HD3 -0.60 -0.08 -0.16 -0.04 1.68 0.80 2bdsA37 LYS 9 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.81 2bdsA37 LYS 9 HE3 -0.07 0.09 -0.07 -0.04 2.99 2.90 2bdsA37 PRO 10 HA 0.00 0.12 0.49 -0.51 4.44 4.54 2bdsA37 PRO 10 HB2 0.07 -0.01 0.13 -0.04 2.28 2.43 2bdsA37 PRO 10 HB3 -0.05 0.04 0.12 -0.04 2.02 2.08 2bdsA37 PRO 10 HG2 0.06 0.03 0.03 -0.04 2.03 2.11 2bdsA37 PRO 10 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 2bdsA37 PRO 10 HD2 0.11 0.09 0.16 -0.04 3.68 4.00 2bdsA37 PRO 10 HD3 0.04 0.24 -0.01 -0.04 3.65 3.88 2bdsA37 GLY 11 H 0.15 0.10 0.09 -0.55 8.43 8.22 2bdsA37 GLY 11 HA2 0.09 -0.00 0.34 -0.51 4.01 3.93 2bdsA37 GLY 11 HA3 0.03 0.05 0.50 -0.51 4.01 4.08 2bdsA37 ARG 12 H -1.10 0.22 0.19 -0.55 8.46 7.22 2bdsA37 ARG 12 HA -0.28 0.09 -0.16 -0.75 4.34 3.24 2bdsA37 ARG 12 HB2 -0.23 0.30 0.14 -0.04 1.90 2.06 2bdsA37 ARG 12 HB3 -0.22 0.07 -0.15 -0.04 1.80 1.45 2bdsA37 ARG 12 HG2 -0.28 -0.07 -0.20 -0.04 1.67 1.08 2bdsA37 ARG 12 HG3 -1.00 -0.13 -0.09 -0.04 1.67 0.41 2bdsA37 ARG 12 HD2 -0.11 0.08 -0.10 -0.04 3.22 3.05 2bdsA37 ARG 12 HD3 -0.05 -0.06 -0.12 -0.04 3.22 2.95 2bdsA37 GLY 13 H -0.17 0.10 -0.18 -0.55 8.43 7.64 2bdsA37 GLY 13 HA2 -0.21 -0.01 0.32 -0.51 4.01 3.60 2bdsA37 GLY 13 HA3 0.17 0.04 0.15 -0.51 4.01 3.86 2bdsA37 ASP 14 H 0.02 0.49 0.04 -0.55 8.40 8.41 2bdsA37 ASP 14 HA -0.01 0.01 0.83 -0.75 4.63 4.71 2bdsA37 ASP 14 HB2 0.29 0.10 0.23 -0.04 2.71 3.29 2bdsA37 ASP 14 HB3 0.32 -0.06 -0.02 -0.04 2.70 2.89 2bdsA37 LEU 15 H -0.14 -0.03 0.25 -0.55 8.37 7.90 2bdsA37 LEU 15 HA 0.01 0.25 0.92 -0.75 4.35 4.78 2bdsA37 LEU 15 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 2bdsA37 LEU 15 HB3 -0.13 -0.06 0.25 -0.04 1.64 1.66 2bdsA37 LEU 15 HG -0.10 -0.06 -0.24 -0.04 1.64 1.20 2bdsA37 LEU 15 HD13 -0.00 0.06 -0.22 -0.04 0.93 0.73 2bdsA37 LEU 15 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 2bdsA37 TRP 16 H 0.24 0.77 0.48 -0.55 7.97 8.91 2bdsA37 TRP 16 HA -0.02 0.07 0.73 -0.75 4.62 4.65 2bdsA37 TRP 16 HB2 -0.08 0.16 0.18 -0.04 3.23 3.45 2bdsA37 TRP 16 HB3 -0.02 -0.02 -0.04 -0.04 3.23 3.11 2bdsA37 TRP 16 HD1 -0.14 0.14 -0.09 -0.04 7.22 7.09 2bdsA37 TRP 16 HE1 0.28 0.05 -0.07 -0.04 10.20 10.42 2bdsA37 TRP 16 HE3 0.02 -0.03 -0.01 -0.04 7.59 7.53 2bdsA37 TRP 16 HZ2 0.13 0.03 -0.02 -0.04 7.44 7.54 2bdsA37 TRP 16 HZ3 0.05 0.01 0.01 -0.04 7.13 7.15 2bdsA37 TRP 16 HH2 0.07 0.01 0.01 -0.04 7.19 7.24 2bdsA37 ILE 17 H 0.01 0.17 0.16 -0.55 8.25 8.04 2bdsA37 ILE 17 HA -0.01 0.08 0.34 -0.75 4.18 3.83 2bdsA37 ILE 17 HB -0.04 0.00 0.08 -0.04 1.89 1.90 2bdsA37 ILE 17 HG12 -0.06 0.00 -0.04 -0.04 1.49 1.35 2bdsA37 ILE 17 HG13 -0.10 0.05 -0.07 -0.04 1.21 1.04 2bdsA37 ILE 17 HG23 -0.05 -0.00 0.03 -0.04 0.93 0.87 2bdsA37 ILE 17 HD13 -0.09 0.00 0.03 -0.04 0.88 0.78 2bdsA37 LEU 18 H 0.11 0.00 -0.35 -0.55 8.37 7.59 2bdsA37 LEU 18 HA -0.17 0.28 0.81 -0.75 4.35 4.53 2bdsA37 LEU 18 HB2 0.02 -0.08 0.08 -0.04 1.64 1.62 2bdsA37 LEU 18 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 2bdsA37 LEU 18 HG -0.08 0.31 -0.48 -0.04 1.64 1.36 2bdsA37 LEU 18 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2bdsA37 LEU 18 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 2bdsA37 ARG 19 H -0.10 0.82 0.19 -0.55 8.46 8.81 2bdsA37 ARG 19 HA 0.09 -0.03 0.45 -0.75 4.34 4.09 2bdsA37 ARG 19 HB2 0.15 -0.20 -0.52 -0.04 1.90 1.29 2bdsA37 ARG 19 HB3 0.12 0.11 -0.22 -0.04 1.80 1.77 2bdsA37 ARG 19 HG2 0.09 0.05 0.14 -0.04 1.67 1.90 2bdsA37 ARG 19 HG3 0.09 0.13 0.30 -0.04 1.67 2.15 2bdsA37 ARG 19 HD2 0.18 -0.04 -0.04 -0.04 3.22 3.28 2bdsA37 ARG 19 HD3 -0.04 -0.08 -0.05 -0.04 3.22 3.01 2bdsA37 GLY 20 H 0.38 0.10 0.16 -0.55 8.43 8.52 2bdsA37 GLY 20 HA2 0.64 0.19 0.80 -0.51 4.01 5.13 2bdsA37 GLY 20 HA3 0.42 -0.01 0.30 -0.51 4.01 4.22 2bdsA37 THR 21 H 0.20 -0.03 0.14 -0.55 8.28 8.04 2bdsA37 THR 21 HA 0.19 0.17 0.74 -0.75 4.39 4.73 2bdsA37 THR 21 HB 0.08 0.18 0.02 -0.04 4.32 4.56 2bdsA37 THR 21 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.11 2bdsA37 CYS 22 H 0.02 0.07 0.04 -0.55 8.50 8.09 2bdsA37 CYS 22 HA -0.39 0.13 0.46 -0.75 4.58 4.04 2bdsA37 CYS 22 HB2 -0.44 -0.03 0.01 -0.04 2.97 2.47 2bdsA37 CYS 22 HB3 -1.21 -0.03 -0.07 -0.04 2.97 1.62 2bdsA37 PRO 23 HA 0.03 0.08 0.11 -0.51 4.44 4.15 2bdsA37 PRO 23 HB2 0.15 0.01 0.07 -0.04 2.28 2.47 2bdsA37 PRO 23 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 2bdsA37 PRO 23 HG2 -0.08 0.04 -0.01 -0.04 2.03 1.94 2bdsA37 PRO 23 HG3 -0.70 0.06 0.05 -0.04 2.03 1.40 2bdsA37 PRO 23 HD2 -0.63 0.05 0.05 -0.04 3.68 3.11 2bdsA37 PRO 23 HD3 -1.19 0.14 0.15 -0.04 3.65 2.71 2bdsA37 GLY 24 H 0.06 0.18 0.03 -0.55 8.43 8.15 2bdsA37 GLY 24 HA2 -0.11 0.15 0.77 -0.51 4.01 4.32 2bdsA37 GLY 24 HA3 -0.05 0.03 0.33 -0.51 4.01 3.82 2bdsA37 GLY 25 H -0.58 0.16 -0.03 -0.55 8.43 7.43 2bdsA37 GLY 25 HA2 -0.51 -0.03 0.31 -0.51 4.01 3.27 2bdsA37 GLY 25 HA3 -0.24 0.08 0.37 -0.51 4.01 3.71 2bdsA37 TYR 26 H -1.40 0.01 -0.04 -0.55 8.29 6.32 2bdsA37 TYR 26 HA -0.09 0.25 0.61 -0.75 4.56 4.58 2bdsA37 TYR 26 HB2 -0.39 -0.09 -0.04 -0.04 3.06 2.50 2bdsA37 TYR 26 HB3 -0.16 0.06 -0.04 -0.04 2.98 2.80 2bdsA37 TYR 26 HD2 -0.05 -0.11 -0.12 -0.04 7.15 6.83 2bdsA37 TYR 26 HE2 0.01 0.37 -0.50 -0.04 6.85 6.69 2bdsA37 GLY 27 H 0.29 -0.01 0.12 -0.55 8.43 8.28 2bdsA37 GLY 27 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2bdsA37 GLY 27 HA3 -0.07 0.21 0.59 -0.51 4.01 4.22 2bdsA37 TYR 28 H 0.14 -0.10 0.04 -0.55 8.29 7.83 2bdsA37 TYR 28 HA 0.05 0.18 0.63 -0.75 4.56 4.67 2bdsA37 TYR 28 HB2 -0.39 -0.15 -0.04 -0.04 3.06 2.44 2bdsA37 TYR 28 HB3 -0.10 0.16 0.12 -0.04 2.98 3.12 2bdsA37 TYR 28 HD2 -0.40 -0.01 -0.29 -0.04 7.15 6.41 2bdsA37 TYR 28 HE2 -0.15 0.04 -0.11 -0.04 6.85 6.58 2bdsA37 THR 29 H 0.20 0.29 0.23 -0.55 8.28 8.45 2bdsA37 THR 29 HA 0.16 0.06 0.46 -0.75 4.39 4.32 2bdsA37 THR 29 HB 0.09 -0.02 -0.02 -0.04 4.32 4.32 2bdsA37 THR 29 HG23 0.11 0.03 -0.07 -0.04 1.22 1.25 2bdsA37 SER 30 H 0.13 0.08 0.10 -0.55 8.46 8.23 2bdsA37 SER 30 HA 0.07 0.17 0.81 -0.75 4.49 4.78 2bdsA37 SER 30 HB2 0.11 0.02 -0.04 -0.04 3.95 4.00 2bdsA37 SER 30 HB3 0.09 0.05 0.04 -0.04 3.93 4.06 2bdsA37 ASN 31 H 0.06 0.29 0.21 -0.55 8.53 8.54 2bdsA37 ASN 31 HA -0.11 -0.10 0.89 -0.75 4.76 4.69 2bdsA37 ASN 31 HB2 -0.67 0.11 -0.14 -0.04 2.88 2.13 2bdsA37 ASN 31 HB3 -0.36 -0.01 0.04 -0.04 2.79 2.42 2bdsA37 ASN 31 HD21 -0.14 0.02 -0.38 -0.04 7.03 6.49 2bdsA37 ASN 31 HD22 0.06 0.14 -0.37 -0.04 7.74 7.53 2bdsA37 CYS 32 H -0.26 0.50 0.29 -0.55 8.50 8.48 2bdsA37 CYS 32 HA 0.06 0.18 0.95 -0.75 4.58 5.01 2bdsA37 CYS 32 HB2 -0.02 0.03 0.03 -0.04 2.97 2.96 2bdsA37 CYS 32 HB3 -0.07 -0.11 0.14 -0.04 2.97 2.90 2bdsA37 TYR 33 H 0.21 0.19 0.17 -0.55 8.29 8.31 2bdsA37 TYR 33 HA 0.07 0.09 0.99 -0.75 4.56 4.96 2bdsA37 TYR 33 HB2 0.02 -0.04 0.11 -0.04 3.06 3.11 2bdsA37 TYR 33 HB3 0.11 0.10 0.04 -0.04 2.98 3.19 2bdsA37 TYR 33 HD2 0.03 -0.01 -0.19 -0.04 7.15 6.94 2bdsA37 TYR 33 HE2 -0.05 -0.00 -0.22 -0.04 6.85 6.53 2bdsA37 LYS 34 H 0.17 0.34 -0.02 -0.55 8.42 8.36 2bdsA37 LYS 34 HA 0.15 0.12 0.79 -0.75 4.32 4.62 2bdsA37 LYS 34 HB2 0.08 -0.06 -0.04 -0.04 1.87 1.82 2bdsA37 LYS 34 HB3 0.09 0.05 0.05 -0.04 1.79 1.93 2bdsA37 LYS 34 HG2 0.06 0.02 -0.10 -0.04 1.46 1.40 2bdsA37 LYS 34 HG3 0.08 0.04 -0.65 -0.04 1.46 0.89 2bdsA37 LYS 34 HD2 0.03 -0.13 -0.24 -0.04 1.69 1.31 2bdsA37 LYS 34 HD3 0.04 0.02 -0.15 -0.04 1.68 1.55 2bdsA37 LYS 34 HE2 0.06 0.01 -0.13 -0.04 2.99 2.89 2bdsA37 LYS 34 HE3 0.04 -0.02 -0.15 -0.04 2.99 2.82 2bdsA37 TRP 35 H 0.37 0.06 -0.06 -0.55 7.97 7.79 2bdsA37 TRP 35 HA 0.06 0.19 0.11 -0.75 4.62 4.23 2bdsA37 TRP 35 HB2 0.04 -0.03 0.10 -0.04 3.23 3.30 2bdsA37 TRP 35 HB3 0.03 0.02 -0.07 -0.04 3.23 3.17 2bdsA37 TRP 35 HD1 0.09 0.22 -0.04 -0.04 7.22 7.45 2bdsA37 TRP 35 HE1 0.05 -0.15 -0.37 -0.04 10.20 9.69 2bdsA37 TRP 35 HE3 0.02 0.01 -0.04 -0.04 7.59 7.53 2bdsA37 TRP 35 HZ2 0.02 -0.04 -0.04 -0.04 7.44 7.34 2bdsA37 TRP 35 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 2bdsA37 TRP 35 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 2bdsA37 PRO 36 HA -1.19 0.00 0.31 -0.51 4.44 3.05 2bdsA37 PRO 36 HB2 -0.34 0.12 0.11 -0.04 2.28 2.13 2bdsA37 PRO 36 HB3 -0.66 -0.03 0.13 -0.04 2.02 1.42 2bdsA37 PRO 36 HG2 -0.12 0.06 0.11 -0.04 2.03 2.04 2bdsA37 PRO 36 HG3 -0.14 -0.02 0.10 -0.04 2.03 1.93 2bdsA37 PRO 36 HD2 -0.02 0.11 0.35 -0.04 3.68 4.08 2bdsA37 PRO 36 HD3 0.02 0.08 0.20 -0.04 3.65 3.91 2bdsA37 ASN 37 H -0.00 0.32 -0.19 -0.55 8.53 8.11 2bdsA37 ASN 37 HA 0.00 -0.04 0.29 -0.75 4.76 4.26 2bdsA37 ASN 37 HB2 0.03 0.07 -0.03 -0.04 2.88 2.92 2bdsA37 ASN 37 HB3 0.02 0.02 0.13 -0.04 2.79 2.93 2bdsA37 ASN 37 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 2bdsA37 ASN 37 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2bdsA37 ILE 38 H 0.09 0.65 0.27 -0.55 8.25 8.71 2bdsA37 ILE 38 HA 0.04 -0.25 0.58 -0.75 4.18 3.79 2bdsA37 ILE 38 HB 0.09 0.09 -0.03 -0.04 1.89 2.00 2bdsA37 ILE 38 HG12 -0.12 -0.17 -0.37 -0.04 1.49 0.79 2bdsA37 ILE 38 HG13 -0.42 0.31 -0.22 -0.04 1.21 0.84 2bdsA37 ILE 38 HG23 0.15 0.08 -0.30 -0.04 0.93 0.82 2bdsA37 ILE 38 HD13 -0.57 -0.02 -0.34 -0.04 0.88 -0.08 2bdsA37 CYS 39 H -0.08 0.25 0.02 -0.55 8.50 8.14 2bdsA37 CYS 39 HA 0.06 0.38 1.14 -0.75 4.58 5.40 2bdsA37 CYS 39 HB2 0.01 -0.05 0.04 -0.04 2.97 2.93 2bdsA37 CYS 39 HB3 0.06 0.09 -0.20 -0.04 2.97 2.88 2bdsA37 CYS 40 H 0.11 0.50 0.18 -0.55 8.50 8.74 2bdsA37 CYS 40 HA -0.44 -0.08 0.54 -0.75 4.58 3.86 2bdsA37 CYS 40 HB2 -0.52 -0.01 0.07 -0.04 2.97 2.47 2bdsA37 CYS 40 HB3 -1.49 0.01 0.07 -0.04 2.97 1.52 2bdsA37 TYR 41 H -0.13 0.07 0.56 -0.55 8.29 8.24 2bdsA37 TYR 41 HA 0.01 0.10 0.55 -0.75 4.56 4.46 2bdsA37 TYR 41 HB2 -0.06 -0.10 -0.11 -0.04 3.06 2.74 2bdsA37 TYR 41 HB3 0.01 -0.09 0.01 -0.04 2.98 2.87 2bdsA37 TYR 41 HD2 0.00 -0.00 -0.16 -0.04 7.15 6.95 2bdsA37 TYR 41 HE2 0.11 0.03 -0.18 -0.04 6.85 6.77 2bdsA37 PRO 42 HA 0.04 -0.00 0.40 -0.51 4.44 4.37 2bdsA37 PRO 42 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.21 2bdsA37 PRO 42 HB3 0.09 0.00 0.11 -0.04 2.02 2.18 2bdsA37 PRO 42 HG2 0.07 0.11 0.07 -0.04 2.03 2.23 2bdsA37 PRO 42 HG3 0.09 -0.00 0.10 -0.04 2.03 2.18 2bdsA37 PRO 42 HD2 0.26 0.16 0.23 -0.04 3.68 4.29 2bdsA37 PRO 42 HD3 0.20 -0.21 0.50 -0.04 3.65 4.10 2bdsA37 HIS 43 H -0.66 0.09 0.07 -0.55 8.41 7.37 2bdsA37 HIS 43 HA -0.20 0.25 0.59 -0.75 4.63 4.52 2bdsA37 HIS 43 HB2 -0.33 0.01 -0.25 -0.04 3.26 2.65 2bdsA37 HIS 43 HB3 -1.36 -0.00 0.11 -0.04 3.20 1.90 2bdsA37 HIS 43 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.87 2bdsA37 HIS 43 HE1 0.19 0.18 0.02 -0.04 7.75 8.10