============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 20.885 -7.521 -11.300 -99.200 -91.000 PHE 6 1.000 16.094 -3.329 -4.064 -99.200 -91.000 TYR 10 0.840 11.088 1.021 -3.070 -99.200 -91.000 TYR 13 0.840 7.283 -6.182 -1.783 -99.200 -91.000 TYR 22 0.840 -9.459 2.870 1.164 -99.200 -91.000 TYR 31 0.840 -7.315 5.863 18.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2pA5 HIS 1 HA 0.01 0.05 0.15 -0.75 4.63 4.09 2d2pA5 HIS 1 HB2 0.00 -0.09 0.15 -0.04 3.26 3.29 2d2pA5 HIS 1 HB3 0.01 0.10 0.08 -0.04 3.20 3.35 2d2pA5 HIS 1 HD2 0.01 0.09 0.04 -0.04 6.97 7.06 2d2pA5 HIS 1 HE1 0.04 -0.04 0.01 -0.04 7.75 7.72 2d2pA5 SER 2 H -0.03 0.16 0.09 -0.55 8.46 8.13 2d2pA5 SER 2 HA -0.03 0.11 0.76 -0.75 4.49 4.58 2d2pA5 SER 2 HB2 -0.13 0.03 0.03 -0.04 3.95 3.84 2d2pA5 SER 2 HB3 -0.25 0.03 0.14 -0.04 3.93 3.81 2d2pA5 ASP 3 H -0.63 0.12 0.02 -0.55 8.40 7.36 2d2pA5 ASP 3 HA -0.19 0.15 0.41 -0.75 4.63 4.24 2d2pA5 ASP 3 HB2 -0.70 0.02 0.14 -0.04 2.71 2.12 2d2pA5 ASP 3 HB3 -0.57 -0.09 0.08 -0.04 2.70 2.08 2d2pA5 GLY 4 H -0.06 -0.09 -0.23 -0.55 8.43 7.51 2d2pA5 GLY 4 HA2 0.03 0.15 0.32 -0.51 4.01 4.00 2d2pA5 GLY 4 HA3 0.02 0.16 0.39 -0.51 4.01 4.07 2d2pA5 ILE 5 H 0.10 0.16 0.08 -0.55 8.25 8.04 2d2pA5 ILE 5 HA 0.09 0.11 0.38 -0.75 4.18 4.01 2d2pA5 ILE 5 HB 0.28 -0.04 0.11 -0.04 1.89 2.19 2d2pA5 ILE 5 HG12 0.13 -0.04 0.05 -0.04 1.49 1.59 2d2pA5 ILE 5 HG13 0.18 0.08 0.03 -0.04 1.21 1.46 2d2pA5 ILE 5 HG23 0.11 0.04 -0.07 -0.04 0.93 0.97 2d2pA5 ILE 5 HD13 0.06 0.02 0.03 -0.04 0.88 0.95 2d2pA5 PHE 6 H 0.25 -0.02 -0.41 -0.55 8.34 7.61 2d2pA5 PHE 6 HA 0.09 0.10 0.44 -0.75 4.62 4.50 2d2pA5 PHE 6 HB2 0.05 0.20 0.19 -0.04 3.15 3.56 2d2pA5 PHE 6 HB3 0.01 -0.00 0.00 -0.04 3.06 3.03 2d2pA5 PHE 6 HD2 0.00 0.05 -0.06 -0.04 7.28 7.23 2d2pA5 PHE 6 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.28 2d2pA5 PHE 6 HZ 0.02 0.02 -0.01 -0.04 7.32 7.30 2d2pA5 THR 7 H 0.15 0.49 -0.33 -0.55 8.28 8.05 2d2pA5 THR 7 HA 0.05 0.05 0.39 -0.75 4.39 4.12 2d2pA5 THR 7 HB 0.07 0.04 0.03 -0.04 4.32 4.42 2d2pA5 THR 7 HG23 0.06 -0.00 0.05 -0.04 1.22 1.29 2d2pA5 ASP 8 H 0.04 0.36 -0.32 -0.55 8.40 7.93 2d2pA5 ASP 8 HA 0.03 0.12 0.59 -0.75 4.63 4.61 2d2pA5 ASP 8 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2d2pA5 ASP 8 HB3 0.02 0.14 0.19 -0.04 2.70 3.02 2d2pA5 SER 9 H -0.02 0.34 0.03 -0.55 8.46 8.27 2d2pA5 SER 9 HA -0.07 0.07 0.56 -0.75 4.49 4.29 2d2pA5 SER 9 HB2 -0.02 0.01 0.13 -0.04 3.95 4.04 2d2pA5 SER 9 HB3 -0.08 0.09 0.15 -0.04 3.93 4.05 2d2pA5 TYR 10 H -0.06 0.44 -0.17 -0.55 8.29 7.95 2d2pA5 TYR 10 HA -0.02 0.03 0.47 -0.75 4.56 4.30 2d2pA5 TYR 10 HB2 -0.45 0.09 0.11 -0.04 3.06 2.77 2d2pA5 TYR 10 HB3 -0.13 0.08 0.13 -0.04 2.98 3.02 2d2pA5 TYR 10 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.05 2d2pA5 TYR 10 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2d2pA5 SER 11 H 0.07 0.35 -0.33 -0.55 8.46 8.00 2d2pA5 SER 11 HA -0.06 -0.01 0.45 -0.75 4.49 4.11 2d2pA5 SER 11 HB2 0.01 0.13 0.24 -0.04 3.95 4.29 2d2pA5 SER 11 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.92 2d2pA5 ARG 12 H -0.07 0.43 -0.19 -0.55 8.46 8.07 2d2pA5 ARG 12 HA -0.11 0.01 0.54 -0.75 4.34 4.03 2d2pA5 ARG 12 HB2 -0.23 0.15 0.20 -0.04 1.90 1.97 2d2pA5 ARG 12 HB3 -0.24 -0.04 0.07 -0.04 1.80 1.54 2d2pA5 ARG 12 HG2 -0.08 0.18 0.06 -0.04 1.67 1.78 2d2pA5 ARG 12 HG3 -0.11 -0.04 0.03 -0.04 1.67 1.51 2d2pA5 ARG 12 HD2 -0.09 -0.02 0.05 -0.04 3.22 3.12 2d2pA5 ARG 12 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2d2pA5 TYR 13 H -0.08 0.42 -0.24 -0.55 8.29 7.83 2d2pA5 TYR 13 HA -0.09 0.04 0.63 -0.75 4.56 4.38 2d2pA5 TYR 13 HB2 -0.23 0.19 0.20 -0.04 3.06 3.18 2d2pA5 TYR 13 HB3 -0.15 -0.06 0.05 -0.04 2.98 2.78 2d2pA5 TYR 13 HD2 -0.08 0.02 0.02 -0.04 7.15 7.06 2d2pA5 TYR 13 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2d2pA5 ARG 14 H -0.14 0.43 -0.09 -0.55 8.46 8.10 2d2pA5 ARG 14 HA -0.11 -0.00 0.33 -0.75 4.34 3.80 2d2pA5 ARG 14 HB2 -0.09 0.13 0.16 -0.04 1.90 2.06 2d2pA5 ARG 14 HB3 -0.08 -0.04 0.06 -0.04 1.80 1.70 2d2pA5 ARG 14 HG2 -0.31 0.14 0.06 -0.04 1.67 1.52 2d2pA5 ARG 14 HG3 -0.12 -0.02 0.03 -0.04 1.67 1.51 2d2pA5 ARG 14 HD2 -0.47 -0.02 -0.02 -0.04 3.22 2.68 2d2pA5 ARG 14 HD3 -0.22 -0.05 0.03 -0.04 3.22 2.94 2d2pA5 LYS 15 H -0.06 0.35 -0.23 -0.55 8.42 7.93 2d2pA5 LYS 15 HA -0.03 0.05 0.47 -0.75 4.32 4.06 2d2pA5 LYS 15 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.85 2d2pA5 LYS 15 HB3 -0.04 0.02 0.10 -0.04 1.79 1.82 2d2pA5 LYS 15 HG2 -0.06 0.13 0.10 -0.04 1.46 1.59 2d2pA5 LYS 15 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 2d2pA5 LYS 15 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 2d2pA5 LYS 15 HD3 -0.06 0.01 0.06 -0.04 1.68 1.65 2d2pA5 LYS 15 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2d2pA5 LYS 15 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 2d2pA5 GLN 16 H -0.03 0.29 -0.22 -0.55 8.47 7.96 2d2pA5 GLN 16 HA -0.00 0.04 0.52 -0.75 4.36 4.17 2d2pA5 GLN 16 HB2 0.05 0.14 0.21 -0.04 2.15 2.51 2d2pA5 GLN 16 HB3 0.03 -0.04 0.10 -0.04 2.02 2.06 2d2pA5 GLN 16 HG2 -0.07 0.20 0.17 -0.04 2.40 2.66 2d2pA5 GLN 16 HG3 -0.06 -0.01 0.07 -0.04 2.39 2.35 2d2pA5 GLN 16 HE21 -0.02 0.00 0.03 -0.04 6.97 6.94 2d2pA5 GLN 16 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2d2pA5 MET 17 H 0.01 0.61 -0.05 -0.55 8.47 8.49 2d2pA5 MET 17 HA 0.01 0.00 0.45 -0.75 4.52 4.23 2d2pA5 MET 17 HB2 -0.03 0.14 0.16 -0.04 2.15 2.38 2d2pA5 MET 17 HB3 -0.02 -0.03 0.03 -0.04 2.03 1.97 2d2pA5 MET 17 HG2 0.02 0.13 0.04 -0.04 2.63 2.78 2d2pA5 MET 17 HG3 -0.05 -0.02 -0.04 -0.04 2.56 2.41 2d2pA5 MET 17 HE3 -0.07 0.00 -0.01 -0.04 2.10 1.98 2d2pA5 ALA 18 H -0.01 0.55 -0.10 -0.55 8.40 8.29 2d2pA5 ALA 18 HA 0.02 0.01 0.40 -0.75 4.34 4.01 2d2pA5 ALA 18 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2d2pA5 VAL 19 H 0.02 0.34 -0.37 -0.55 8.24 7.67 2d2pA5 VAL 19 HA 0.08 0.03 0.60 -0.75 4.13 4.09 2d2pA5 VAL 19 HB 0.02 0.17 0.25 -0.04 2.12 2.52 2d2pA5 VAL 19 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.94 2d2pA5 VAL 19 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 2d2pA5 LYS 20 H 0.03 0.58 0.04 -0.55 8.42 8.52 2d2pA5 LYS 20 HA 0.03 -0.01 0.39 -0.75 4.32 3.97 2d2pA5 LYS 20 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 2d2pA5 LYS 20 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 2d2pA5 LYS 20 HG2 0.02 0.09 0.04 -0.04 1.46 1.57 2d2pA5 LYS 20 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 2d2pA5 LYS 20 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 2d2pA5 LYS 20 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 2d2pA5 LYS 20 HE2 0.02 0.00 0.02 -0.04 2.99 2.98 2d2pA5 LYS 20 HE3 0.02 -0.03 0.05 -0.04 2.99 2.98 2d2pA5 LYS 21 H 0.03 0.57 -0.20 -0.55 8.42 8.28 2d2pA5 LYS 21 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 2d2pA5 LYS 21 HB2 0.04 0.15 0.12 -0.04 1.87 2.13 2d2pA5 LYS 21 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2d2pA5 LYS 21 HG2 0.00 -0.05 0.02 -0.04 1.46 1.40 2d2pA5 LYS 21 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2d2pA5 LYS 21 HD2 0.01 0.02 -0.24 -0.04 1.69 1.44 2d2pA5 LYS 21 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2d2pA5 LYS 21 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2d2pA5 LYS 21 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2d2pA5 TYR 22 H 0.15 0.37 -0.28 -0.55 8.29 7.97 2d2pA5 TYR 22 HA -0.00 0.03 0.64 -0.75 4.56 4.47 2d2pA5 TYR 22 HB2 -0.00 0.03 0.15 -0.04 3.06 3.20 2d2pA5 TYR 22 HB3 -0.01 0.13 0.27 -0.04 2.98 3.34 2d2pA5 TYR 22 HD2 -0.00 0.02 0.01 -0.04 7.15 7.14 2d2pA5 TYR 22 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 2d2pA5 LEU 23 H 0.06 0.60 0.06 -0.55 8.37 8.54 2d2pA5 LEU 23 HA -0.21 0.00 0.54 -0.75 4.35 3.92 2d2pA5 LEU 23 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 2d2pA5 LEU 23 HB3 -0.03 -0.03 0.06 -0.04 1.64 1.59 2d2pA5 LEU 23 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 2d2pA5 LEU 23 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2d2pA5 LEU 23 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 2d2pA5 ALA 24 H -0.04 0.61 -0.14 -0.55 8.40 8.28 2d2pA5 ALA 24 HA -0.06 -0.01 0.47 -0.75 4.34 3.99 2d2pA5 ALA 24 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47 2d2pA5 ALA 25 H -0.09 0.41 -0.27 -0.55 8.40 7.91 2d2pA5 ALA 25 HA -0.05 0.01 0.52 -0.75 4.34 4.07 2d2pA5 ALA 25 HB3 -0.06 0.06 0.18 -0.04 1.41 1.55 2d2pA5 VAL 26 H -0.24 0.47 -0.16 -0.55 8.24 7.76 2d2pA5 VAL 26 HA -0.10 0.05 0.56 -0.75 4.13 3.88 2d2pA5 VAL 26 HB -0.13 -0.04 0.12 -0.04 2.12 2.03 2d2pA5 VAL 26 HG13 -0.47 0.03 0.10 -0.04 0.97 0.58 2d2pA5 VAL 26 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.81 2d2pA5 LEU 27 H -0.09 0.45 -0.06 -0.55 8.37 8.13 2d2pA5 LEU 27 HA -0.01 0.00 0.51 -0.75 4.35 4.10 2d2pA5 LEU 27 HB2 -0.05 0.13 0.22 -0.04 1.64 1.90 2d2pA5 LEU 27 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.60 2d2pA5 LEU 27 HG -0.01 -0.03 0.06 -0.04 1.64 1.61 2d2pA5 LEU 27 HD13 -0.04 0.04 0.01 -0.04 0.93 0.90 2d2pA5 LEU 27 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.80 2d2pA5 GLY 28 H -0.04 0.48 -0.30 -0.55 8.43 8.02 2d2pA5 GLY 28 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 2d2pA5 GLY 28 HA3 -0.01 0.12 0.32 -0.51 4.01 3.93 2d2pA5 LYS 29 H -0.01 0.37 -0.23 -0.55 8.42 8.00 2d2pA5 LYS 29 HA 0.02 0.03 0.55 -0.75 4.32 4.16 2d2pA5 LYS 29 HB2 -0.01 0.16 0.19 -0.04 1.87 2.17 2d2pA5 LYS 29 HB3 0.00 -0.06 0.08 -0.04 1.79 1.77 2d2pA5 LYS 29 HG2 -0.02 0.21 0.17 -0.04 1.46 1.77 2d2pA5 LYS 29 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 2d2pA5 LYS 29 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2d2pA5 LYS 29 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2d2pA5 LYS 29 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2d2pA5 LYS 29 HE3 0.01 -0.02 0.07 -0.04 2.99 3.00 2d2pA5 ARG 30 H 0.02 0.38 -0.19 -0.55 8.46 8.13 2d2pA5 ARG 30 HA 0.01 0.00 0.47 -0.75 4.34 4.07 2d2pA5 ARG 30 HB2 0.03 0.12 0.18 -0.04 1.90 2.18 2d2pA5 ARG 30 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 2d2pA5 ARG 30 HG2 -0.00 0.17 0.08 -0.04 1.67 1.88 2d2pA5 ARG 30 HG3 -0.00 -0.02 0.02 -0.04 1.67 1.63 2d2pA5 ARG 30 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2d2pA5 ARG 30 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2d2pA5 TYR 31 H 0.14 0.59 -0.04 -0.55 8.29 8.43 2d2pA5 TYR 31 HA -0.01 0.01 0.37 -0.75 4.56 4.17 2d2pA5 TYR 31 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 2d2pA5 TYR 31 HB3 -0.01 0.12 0.12 -0.04 2.98 3.17 2d2pA5 TYR 31 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 2d2pA5 TYR 31 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 2d2pA5 LYS 32 H 0.07 0.30 -0.45 -0.55 8.42 7.79 2d2pA5 LYS 32 HA -0.08 0.05 0.48 -0.75 4.32 4.02 2d2pA5 LYS 32 HB2 0.02 0.19 0.21 -0.04 1.87 2.24 2d2pA5 LYS 32 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 2d2pA5 LYS 32 HG2 0.06 -0.05 0.04 -0.04 1.46 1.46 2d2pA5 LYS 32 HG3 0.12 0.12 0.08 -0.04 1.46 1.75 2d2pA5 LYS 32 HD2 0.04 0.05 0.09 -0.04 1.69 1.83 2d2pA5 LYS 32 HD3 0.03 -0.06 0.04 -0.04 1.68 1.65 2d2pA5 LYS 32 HE2 0.06 -0.05 0.00 -0.04 2.99 2.97 2d2pA5 LYS 32 HE3 0.07 0.10 -0.01 -0.04 2.99 3.11 2d2pA5 GLN 33 H -0.01 0.41 0.03 -0.55 8.47 8.35 2d2pA5 GLN 33 HA -0.03 -0.00 0.39 -0.75 4.36 3.97 2d2pA5 GLN 33 HB2 -0.01 0.09 0.22 -0.04 2.15 2.41 2d2pA5 GLN 33 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2d2pA5 GLN 33 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.38 2d2pA5 GLN 33 HG3 -0.00 0.24 0.13 -0.04 2.39 2.71 2d2pA5 GLN 33 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2d2pA5 GLN 33 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 2d2pA5 ARG 34 H -0.05 0.65 -0.09 -0.55 8.46 8.42 2d2pA5 ARG 34 HA -0.04 0.01 0.35 -0.75 4.34 3.90 2d2pA5 ARG 34 HB2 -0.09 0.11 0.04 -0.04 1.90 1.92 2d2pA5 ARG 34 HB3 -0.06 -0.04 0.07 -0.04 1.80 1.73 2d2pA5 ARG 34 HG2 -0.02 0.05 0.06 -0.04 1.67 1.72 2d2pA5 ARG 34 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 2d2pA5 ARG 34 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 2d2pA5 ARG 34 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2d2pA5 VAL 35 H -0.12 0.29 -0.68 -0.55 8.24 7.18 2d2pA5 VAL 35 HA -0.10 0.11 0.80 -0.75 4.13 4.19 2d2pA5 VAL 35 HB -0.18 0.12 0.19 -0.04 2.12 2.21 2d2pA5 VAL 35 HG13 -0.09 -0.02 -0.02 -0.04 0.97 0.79 2d2pA5 VAL 35 HG23 -0.31 0.01 -0.04 -0.04 0.95 0.56 2d2pA5 LYS 36 H -0.07 0.64 0.22 -0.55 8.42 8.66 2d2pA5 LYS 36 HA -0.03 0.03 0.47 -0.75 4.32 4.03 2d2pA5 LYS 36 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 2d2pA5 LYS 36 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 2d2pA5 LYS 36 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.42 2d2pA5 LYS 36 HG3 -0.04 0.11 0.06 -0.04 1.46 1.55 2d2pA5 LYS 36 HD2 -0.02 -0.03 -0.10 -0.04 1.69 1.50 2d2pA5 LYS 36 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2d2pA5 LYS 36 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2d2pA5 LYS 36 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2d2pA5 ASN 37 H -0.04 0.47 -0.19 -0.55 8.53 8.23 2d2pA5 ASN 37 HA -0.02 0.02 0.41 -0.75 4.76 4.42 2d2pA5 ASN 37 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 2d2pA5 ASN 37 HB3 -0.03 0.05 -0.06 -0.04 2.79 2.71 2d2pA5 ASN 37 HD21 -0.02 0.04 -0.09 -0.04 7.03 6.92 2d2pA5 ASN 37 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.61 2d2pA5 LYS 38 H -0.03 0.35 -0.64 -0.55 8.42 7.54 2d2pA5 LYS 38 HA -0.02 0.06 0.33 -0.75 4.32 3.94 2d2pA5 LYS 38 HB2 -0.03 0.15 0.11 -0.04 1.87 2.06 2d2pA5 LYS 38 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 2d2pA5 LYS 38 HG2 -0.05 0.07 0.02 -0.04 1.46 1.47 2d2pA5 LYS 38 HG3 -0.04 -0.06 0.09 -0.04 1.46 1.41 2d2pA5 LYS 38 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2d2pA5 LYS 38 HD3 -0.02 -0.02 -0.16 -0.04 1.68 1.44 2d2pA5 LYS 38 HE2 -0.04 0.26 0.07 -0.04 2.99 3.24 2d2pA5 LYS 38 HE3 -0.03 -0.05 0.05 -0.04 2.99 2.91