============================================================================= 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 10.915 3.622 -4.299 -99.200 -91.000 TRP 16 1.040 -3.910 -0.489 -2.620 -99.200 -91.000 TRP6 16 1.020 -6.023 -1.013 -3.385 -99.200 -91.000 TYR 26 0.840 -5.444 -7.164 -4.996 -99.200 -91.000 TYR 28 0.840 -2.140 -5.296 -0.466 -99.200 -91.000 TYR 33 0.840 -3.000 1.817 6.079 -99.200 -91.000 TRP 35 1.040 -6.884 8.129 4.924 -99.200 -91.000 TRP6 35 1.020 -8.463 9.728 5.491 -99.200 -91.000 TYR 41 0.840 5.752 -1.883 1.343 -99.200 -91.000 HIS 43 0.900 8.028 -5.010 -1.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdsA19 ALA 1 HA -0.18 -0.03 0.18 -0.75 4.34 3.55 2bdsA19 ALA 1 HB3 -0.20 -0.06 0.12 -0.04 1.41 1.23 2bdsA19 ALA 2 H -0.18 -0.21 0.31 -0.55 8.40 7.78 2bdsA19 ALA 2 HA -0.13 0.11 0.44 -0.75 4.34 4.01 2bdsA19 ALA 2 HB3 -0.15 -0.00 0.25 -0.04 1.41 1.47 2bdsA19 PRO 3 HA -0.16 0.16 0.76 -0.51 4.44 4.69 2bdsA19 PRO 3 HB2 -0.10 -0.00 0.24 -0.04 2.28 2.37 2bdsA19 PRO 3 HB3 -0.06 0.04 0.15 -0.04 2.02 2.11 2bdsA19 PRO 3 HG2 -0.10 -0.02 0.07 -0.04 2.03 1.94 2bdsA19 PRO 3 HG3 -0.06 0.04 0.09 -0.04 2.03 2.06 2bdsA19 PRO 3 HD2 -0.14 0.02 0.20 -0.04 3.68 3.72 2bdsA19 PRO 3 HD3 -0.10 0.28 0.22 -0.04 3.65 4.00 2bdsA19 CYS 4 H -0.23 0.32 -0.86 -0.55 8.50 7.18 2bdsA19 CYS 4 HA -0.67 -0.00 0.35 -0.75 4.58 3.50 2bdsA19 CYS 4 HB2 -0.19 -0.06 0.03 -0.04 2.97 2.72 2bdsA19 CYS 4 HB3 -0.16 0.03 0.08 -0.04 2.97 2.88 2bdsA19 PHE 5 H -1.35 0.04 0.13 -0.55 8.34 6.61 2bdsA19 PHE 5 HA 0.12 0.15 0.26 -0.75 4.62 4.39 2bdsA19 PHE 5 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.09 2bdsA19 PHE 5 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 2bdsA19 PHE 5 HD2 0.00 0.11 -0.10 -0.04 7.28 7.26 2bdsA19 PHE 5 HE2 -0.01 -0.02 0.06 -0.04 7.38 7.37 2bdsA19 PHE 5 HZ -0.01 -0.05 0.04 -0.04 7.32 7.26 2bdsA19 CYS 6 H 0.28 0.56 0.11 -0.55 8.50 8.90 2bdsA19 CYS 6 HA 0.09 0.11 0.56 -0.75 4.58 4.58 2bdsA19 CYS 6 HB2 -0.04 0.08 -0.24 -0.04 2.97 2.73 2bdsA19 CYS 6 HB3 -0.20 0.04 0.00 -0.04 2.97 2.77 2bdsA19 SER 7 H -0.03 0.13 0.11 -0.55 8.46 8.13 2bdsA19 SER 7 HA 0.01 0.03 0.38 -0.75 4.49 4.16 2bdsA19 SER 7 HB2 0.00 0.02 0.08 -0.04 3.95 4.02 2bdsA19 SER 7 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 2bdsA19 GLY 8 H 0.00 0.13 0.16 -0.55 8.43 8.18 2bdsA19 GLY 8 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 2bdsA19 GLY 8 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 2bdsA19 LYS 9 H -0.01 0.11 -1.49 -0.55 8.42 6.48 2bdsA19 LYS 9 HA 0.05 0.18 0.91 -0.75 4.32 4.72 2bdsA19 LYS 9 HB2 -0.22 -0.13 -0.06 -0.04 1.87 1.42 2bdsA19 LYS 9 HB3 0.13 0.13 0.00 -0.04 1.79 2.01 2bdsA19 LYS 9 HG2 -0.05 0.01 -0.03 -0.04 1.46 1.35 2bdsA19 LYS 9 HG3 -0.08 0.00 -0.45 -0.04 1.46 0.89 2bdsA19 LYS 9 HD2 -0.36 0.01 -0.07 -0.04 1.69 1.23 2bdsA19 LYS 9 HD3 -0.70 -0.01 -0.06 -0.04 1.68 0.87 2bdsA19 LYS 9 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.80 2bdsA19 LYS 9 HE3 -0.15 -0.06 -0.06 -0.04 2.99 2.68 2bdsA19 PRO 10 HA 0.06 0.08 0.46 -0.51 4.44 4.52 2bdsA19 PRO 10 HB2 0.05 0.02 0.05 -0.04 2.28 2.37 2bdsA19 PRO 10 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2bdsA19 PRO 10 HG2 0.05 0.03 0.01 -0.04 2.03 2.09 2bdsA19 PRO 10 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 2bdsA19 PRO 10 HD2 0.09 0.13 0.16 -0.04 3.68 4.01 2bdsA19 PRO 10 HD3 0.04 0.22 -0.16 -0.04 3.65 3.71 2bdsA19 GLY 11 H 0.06 0.08 0.09 -0.55 8.43 8.11 2bdsA19 GLY 11 HA2 0.10 -0.03 0.33 -0.51 4.01 3.90 2bdsA19 GLY 11 HA3 0.20 0.14 0.62 -0.51 4.01 4.47 2bdsA19 ARG 12 H -0.85 0.33 0.16 -0.55 8.46 7.55 2bdsA19 ARG 12 HA -0.07 0.13 0.09 -0.75 4.34 3.74 2bdsA19 ARG 12 HB2 -0.23 0.06 -0.02 -0.04 1.90 1.67 2bdsA19 ARG 12 HB3 -0.12 0.08 -0.29 -0.04 1.80 1.43 2bdsA19 ARG 12 HG2 -0.28 -0.07 -0.18 -0.04 1.67 1.10 2bdsA19 ARG 12 HG3 -1.14 0.03 -0.08 -0.04 1.67 0.44 2bdsA19 ARG 12 HD2 -0.10 0.02 -0.13 -0.04 3.22 2.97 2bdsA19 ARG 12 HD3 -0.06 -0.10 -0.11 -0.04 3.22 2.90 2bdsA19 GLY 13 H -0.24 0.15 -0.11 -0.55 8.43 7.68 2bdsA19 GLY 13 HA2 -0.74 0.10 0.42 -0.51 4.01 3.28 2bdsA19 GLY 13 HA3 -0.24 0.01 0.10 -0.51 4.01 3.38 2bdsA19 ASP 14 H -0.13 0.51 0.13 -0.55 8.40 8.35 2bdsA19 ASP 14 HA -0.10 0.10 0.60 -0.75 4.63 4.48 2bdsA19 ASP 14 HB2 0.25 0.01 0.28 -0.04 2.71 3.21 2bdsA19 ASP 14 HB3 0.06 0.00 -0.01 -0.04 2.70 2.71 2bdsA19 LEU 15 H -0.15 -0.16 0.41 -0.55 8.37 7.92 2bdsA19 LEU 15 HA 0.01 0.25 0.80 -0.75 4.35 4.65 2bdsA19 LEU 15 HB2 -0.09 0.03 0.11 -0.04 1.64 1.64 2bdsA19 LEU 15 HB3 -0.14 -0.06 0.20 -0.04 1.64 1.60 2bdsA19 LEU 15 HG -0.07 -0.05 -0.40 -0.04 1.64 1.08 2bdsA19 LEU 15 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2bdsA19 LEU 15 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.74 2bdsA19 TRP 16 H 0.15 0.81 0.46 -0.55 7.97 8.85 2bdsA19 TRP 16 HA -0.05 0.11 0.87 -0.75 4.62 4.80 2bdsA19 TRP 16 HB2 -0.10 0.25 0.19 -0.04 3.23 3.53 2bdsA19 TRP 16 HB3 -0.04 -0.07 -0.05 -0.04 3.23 3.03 2bdsA19 TRP 16 HD1 -0.16 0.29 -0.06 -0.04 7.22 7.25 2bdsA19 TRP 16 HE1 0.11 -0.01 -0.05 -0.04 10.20 10.21 2bdsA19 TRP 16 HE3 -0.01 -0.07 -0.03 -0.04 7.59 7.45 2bdsA19 TRP 16 HZ2 -0.31 -0.02 -0.02 -0.04 7.44 7.04 2bdsA19 TRP 16 HZ3 0.03 0.00 0.01 -0.04 7.13 7.13 2bdsA19 TRP 16 HH2 0.06 -0.03 0.01 -0.04 7.19 7.19 2bdsA19 ILE 17 H 0.04 0.20 0.12 -0.55 8.25 8.05 2bdsA19 ILE 17 HA 0.00 0.06 0.33 -0.75 4.18 3.82 2bdsA19 ILE 17 HB -0.02 0.03 0.01 -0.04 1.89 1.87 2bdsA19 ILE 17 HG12 -0.07 0.03 -0.00 -0.04 1.49 1.40 2bdsA19 ILE 17 HG13 -0.08 -0.04 -0.11 -0.04 1.21 0.93 2bdsA19 ILE 17 HG23 -0.04 0.01 0.04 -0.04 0.93 0.89 2bdsA19 ILE 17 HD13 -0.11 0.02 0.07 -0.04 0.88 0.82 2bdsA19 LEU 18 H 0.16 -0.02 -0.40 -0.55 8.37 7.57 2bdsA19 LEU 18 HA -0.13 0.34 0.81 -0.75 4.35 4.62 2bdsA19 LEU 18 HB2 0.05 -0.08 0.04 -0.04 1.64 1.60 2bdsA19 LEU 18 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.72 2bdsA19 LEU 18 HG -0.06 0.22 -0.55 -0.04 1.64 1.21 2bdsA19 LEU 18 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2bdsA19 LEU 18 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 2bdsA19 ARG 19 H 0.05 0.54 0.01 -0.55 8.46 8.51 2bdsA19 ARG 19 HA 0.12 0.08 0.86 -0.75 4.34 4.65 2bdsA19 ARG 19 HB2 0.14 -0.14 -0.25 -0.04 1.90 1.60 2bdsA19 ARG 19 HB3 0.05 0.01 -0.34 -0.04 1.80 1.47 2bdsA19 ARG 19 HG2 -0.37 -0.07 -0.01 -0.04 1.67 1.18 2bdsA19 ARG 19 HG3 -0.02 0.06 0.13 -0.04 1.67 1.80 2bdsA19 ARG 19 HD2 0.26 -0.15 -0.49 -0.04 3.22 2.80 2bdsA19 ARG 19 HD3 0.05 -0.08 -0.05 -0.04 3.22 3.10 2bdsA19 GLY 20 H 0.26 0.14 0.11 -0.55 8.43 8.39 2bdsA19 GLY 20 HA2 0.57 0.12 0.65 -0.51 4.01 4.85 2bdsA19 GLY 20 HA3 0.29 -0.01 0.31 -0.51 4.01 4.09 2bdsA19 THR 21 H 0.14 0.06 0.03 -0.55 8.28 7.97 2bdsA19 THR 21 HA 0.27 0.17 0.59 -0.75 4.39 4.66 2bdsA19 THR 21 HB 0.03 0.13 -0.04 -0.04 4.32 4.39 2bdsA19 THR 21 HG23 -0.05 0.03 -0.11 -0.04 1.22 1.04 2bdsA19 CYS 22 H 0.09 0.12 0.02 -0.55 8.50 8.18 2bdsA19 CYS 22 HA -0.45 0.10 0.46 -0.75 4.58 3.94 2bdsA19 CYS 22 HB2 -0.22 -0.04 0.01 -0.04 2.97 2.69 2bdsA19 CYS 22 HB3 -0.08 0.08 -0.08 -0.04 2.97 2.85 2bdsA19 PRO 23 HA -0.04 0.12 0.30 -0.51 4.44 4.30 2bdsA19 PRO 23 HB2 0.10 -0.15 0.14 -0.04 2.28 2.33 2bdsA19 PRO 23 HB3 -0.00 0.07 0.15 -0.04 2.02 2.19 2bdsA19 PRO 23 HG2 -0.20 0.01 0.02 -0.04 2.03 1.81 2bdsA19 PRO 23 HG3 -0.53 0.07 0.07 -0.04 2.03 1.60 2bdsA19 PRO 23 HD2 -0.78 0.09 0.12 -0.04 3.68 3.07 2bdsA19 PRO 23 HD3 -1.06 0.18 0.19 -0.04 3.65 2.92 2bdsA19 GLY 24 H 0.06 0.04 0.16 -0.55 8.43 8.14 2bdsA19 GLY 24 HA2 0.09 -0.14 0.15 -0.51 4.01 3.60 2bdsA19 GLY 24 HA3 0.05 -0.01 0.51 -0.51 4.01 4.05 2bdsA19 GLY 25 H 0.07 0.04 0.14 -0.55 8.43 8.14 2bdsA19 GLY 25 HA2 -0.02 0.14 0.41 -0.51 4.01 4.03 2bdsA19 GLY 25 HA3 -0.05 0.01 0.34 -0.51 4.01 3.79 2bdsA19 TYR 26 H 0.15 -0.15 -0.80 -0.55 8.29 6.94 2bdsA19 TYR 26 HA -0.08 0.15 0.53 -0.75 4.56 4.40 2bdsA19 TYR 26 HB2 -0.27 -0.06 0.01 -0.04 3.06 2.70 2bdsA19 TYR 26 HB3 -0.45 0.05 0.02 -0.04 2.98 2.56 2bdsA19 TYR 26 HD2 -0.04 -0.05 -0.07 -0.04 7.15 6.95 2bdsA19 TYR 26 HE2 0.12 0.01 -0.03 -0.04 6.85 6.91 2bdsA19 GLY 27 H -0.07 -0.16 0.07 -0.55 8.43 7.73 2bdsA19 GLY 27 HA2 0.02 0.11 0.24 -0.51 4.01 3.88 2bdsA19 GLY 27 HA3 0.01 0.10 0.54 -0.51 4.01 4.14 2bdsA19 TYR 28 H -0.02 -0.17 0.13 -0.55 8.29 7.68 2bdsA19 TYR 28 HA 0.04 0.10 0.56 -0.75 4.56 4.51 2bdsA19 TYR 28 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.01 2bdsA19 TYR 28 HB3 -0.00 0.02 0.04 -0.04 2.98 3.00 2bdsA19 TYR 28 HD2 -0.08 0.05 -0.14 -0.04 7.15 6.94 2bdsA19 TYR 28 HE2 -0.14 0.00 -0.10 -0.04 6.85 6.58 2bdsA19 THR 29 H 0.19 0.18 0.19 -0.55 8.28 8.29 2bdsA19 THR 29 HA 0.08 0.10 0.47 -0.75 4.39 4.29 2bdsA19 THR 29 HB 0.06 -0.03 -0.01 -0.04 4.32 4.30 2bdsA19 THR 29 HG23 0.07 0.04 -0.09 -0.04 1.22 1.20 2bdsA19 SER 30 H 0.11 0.06 0.12 -0.55 8.46 8.21 2bdsA19 SER 30 HA 0.05 0.16 0.76 -0.75 4.49 4.71 2bdsA19 SER 30 HB2 0.11 -0.00 -0.05 -0.04 3.95 3.97 2bdsA19 SER 30 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 2bdsA19 ASN 31 H 0.04 0.29 0.20 -0.55 8.53 8.52 2bdsA19 ASN 31 HA 0.01 -0.13 0.75 -0.75 4.76 4.64 2bdsA19 ASN 31 HB2 -0.46 0.08 -0.16 -0.04 2.88 2.30 2bdsA19 ASN 31 HB3 -0.31 0.04 0.05 -0.04 2.79 2.53 2bdsA19 ASN 31 HD21 0.05 0.07 -0.20 -0.04 7.03 6.91 2bdsA19 ASN 31 HD22 -0.19 -0.01 -0.21 -0.04 7.74 7.29 2bdsA19 CYS 32 H -0.06 0.44 0.30 -0.55 8.50 8.64 2bdsA19 CYS 32 HA 0.07 0.15 0.99 -0.75 4.58 5.04 2bdsA19 CYS 32 HB2 -0.01 0.00 -0.05 -0.04 2.97 2.88 2bdsA19 CYS 32 HB3 -0.06 0.01 0.10 -0.04 2.97 2.98 2bdsA19 TYR 33 H 0.21 0.16 0.19 -0.55 8.29 8.30 2bdsA19 TYR 33 HA 0.07 0.12 0.74 -0.75 4.56 4.74 2bdsA19 TYR 33 HB2 0.01 -0.03 0.15 -0.04 3.06 3.14 2bdsA19 TYR 33 HB3 0.08 0.02 0.02 -0.04 2.98 3.07 2bdsA19 TYR 33 HD2 0.06 0.05 -0.07 -0.04 7.15 7.15 2bdsA19 TYR 33 HE2 -0.02 -0.04 -0.42 -0.04 6.85 6.32 2bdsA19 LYS 34 H 0.16 0.35 0.09 -0.55 8.42 8.47 2bdsA19 LYS 34 HA 0.15 0.15 0.75 -0.75 4.32 4.62 2bdsA19 LYS 34 HB2 0.07 -0.08 -0.06 -0.04 1.87 1.76 2bdsA19 LYS 34 HB3 0.08 0.04 0.06 -0.04 1.79 1.92 2bdsA19 LYS 34 HG2 0.06 -0.15 -0.52 -0.04 1.46 0.81 2bdsA19 LYS 34 HG3 0.05 0.01 -0.13 -0.04 1.46 1.34 2bdsA19 LYS 34 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 2bdsA19 LYS 34 HD3 0.07 0.14 -0.23 -0.04 1.68 1.62 2bdsA19 LYS 34 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 2bdsA19 LYS 34 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 2bdsA19 TRP 35 H 0.37 0.05 -0.11 -0.55 7.97 7.73 2bdsA19 TRP 35 HA 0.08 0.15 0.09 -0.75 4.62 4.19 2bdsA19 TRP 35 HB2 0.05 -0.03 0.09 -0.04 3.23 3.31 2bdsA19 TRP 35 HB3 0.04 0.01 -0.07 -0.04 3.23 3.16 2bdsA19 TRP 35 HD1 0.13 0.24 -0.07 -0.04 7.22 7.47 2bdsA19 TRP 35 HE1 0.05 -0.11 -0.21 -0.04 10.20 9.88 2bdsA19 TRP 35 HE3 0.02 0.01 -0.07 -0.04 7.59 7.51 2bdsA19 TRP 35 HZ2 0.01 -0.03 -0.02 -0.04 7.44 7.36 2bdsA19 TRP 35 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2bdsA19 TRP 35 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2bdsA19 PRO 36 HA -1.34 0.00 0.31 -0.51 4.44 2.91 2bdsA19 PRO 36 HB2 -0.35 0.17 0.12 -0.04 2.28 2.18 2bdsA19 PRO 36 HB3 -0.70 -0.04 0.14 -0.04 2.02 1.39 2bdsA19 PRO 36 HG2 -0.13 0.06 0.12 -0.04 2.03 2.03 2bdsA19 PRO 36 HG3 -0.18 -0.02 0.11 -0.04 2.03 1.91 2bdsA19 PRO 36 HD2 -0.03 0.11 0.34 -0.04 3.68 4.07 2bdsA19 PRO 36 HD3 -0.01 0.06 0.24 -0.04 3.65 3.91 2bdsA19 ASN 37 H 0.01 0.34 -0.15 -0.55 8.53 8.18 2bdsA19 ASN 37 HA 0.03 0.00 0.41 -0.75 4.76 4.45 2bdsA19 ASN 37 HB2 0.04 0.07 0.01 -0.04 2.88 2.96 2bdsA19 ASN 37 HB3 0.03 -0.04 0.11 -0.04 2.79 2.85 2bdsA19 ASN 37 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 2bdsA19 ASN 37 HD22 -0.02 -0.10 -0.01 -0.04 7.74 7.56 2bdsA19 ILE 38 H 0.09 0.28 0.22 -0.55 8.25 8.29 2bdsA19 ILE 38 HA 0.02 -0.21 0.56 -0.75 4.18 3.80 2bdsA19 ILE 38 HB -0.07 0.05 0.08 -0.04 1.89 1.90 2bdsA19 ILE 38 HG12 -0.19 -0.11 -0.44 -0.04 1.49 0.72 2bdsA19 ILE 38 HG13 -0.39 0.36 -0.33 -0.04 1.21 0.81 2bdsA19 ILE 38 HG23 0.11 0.10 -0.29 -0.04 0.93 0.81 2bdsA19 ILE 38 HD13 -1.05 -0.01 -0.34 -0.04 0.88 -0.55 2bdsA19 CYS 39 H -0.02 0.27 0.12 -0.55 8.50 8.33 2bdsA19 CYS 39 HA 0.07 0.44 0.93 -0.75 4.58 5.26 2bdsA19 CYS 39 HB2 0.15 0.00 -0.05 -0.04 2.97 3.03 2bdsA19 CYS 39 HB3 0.04 0.01 -0.36 -0.04 2.97 2.61 2bdsA19 CYS 40 H 0.07 0.70 0.24 -0.55 8.50 8.96 2bdsA19 CYS 40 HA -0.24 -0.03 0.65 -0.75 4.58 4.21 2bdsA19 CYS 40 HB2 -0.37 0.02 0.01 -0.04 2.97 2.59 2bdsA19 CYS 40 HB3 -0.76 -0.05 0.15 -0.04 2.97 2.28 2bdsA19 TYR 41 H 0.11 0.06 0.44 -0.55 8.29 8.34 2bdsA19 TYR 41 HA 0.12 0.14 0.46 -0.75 4.56 4.53 2bdsA19 TYR 41 HB2 -0.00 -0.09 -0.13 -0.04 3.06 2.79 2bdsA19 TYR 41 HB3 0.06 0.04 0.14 -0.04 2.98 3.17 2bdsA19 TYR 41 HD2 0.09 0.05 -0.05 -0.04 7.15 7.19 2bdsA19 TYR 41 HE2 0.19 0.01 -0.17 -0.04 6.85 6.83 2bdsA19 PRO 42 HA 0.19 0.05 0.36 -0.51 4.44 4.53 2bdsA19 PRO 42 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 2bdsA19 PRO 42 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2bdsA19 PRO 42 HG2 0.11 0.09 0.10 -0.04 2.03 2.29 2bdsA19 PRO 42 HG3 0.10 0.01 0.14 -0.04 2.03 2.24 2bdsA19 PRO 42 HD2 0.31 0.11 0.13 -0.04 3.68 4.18 2bdsA19 PRO 42 HD3 0.20 -0.33 0.57 -0.04 3.65 4.04 2bdsA19 HIS 43 H 0.15 0.09 -0.04 -0.55 8.41 8.07 2bdsA19 HIS 43 HA 0.01 0.04 0.16 -0.75 4.63 4.09 2bdsA19 HIS 43 HB2 -0.18 -0.03 -0.04 -0.04 3.26 2.97 2bdsA19 HIS 43 HB3 -0.41 -0.03 -0.38 -0.04 3.20 2.33 2bdsA19 HIS 43 HD2 0.00 -0.06 0.02 -0.04 6.97 6.89 2bdsA19 HIS 43 HE1 0.28 0.27 0.15 -0.04 7.75 8.41