============================================================================= 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 16.350 -6.562 -20.476 -99.200 -91.000 PHE 6 1.000 16.660 -8.813 -8.378 -99.200 -91.000 TYR 10 0.840 12.476 -0.108 -3.164 -99.200 -91.000 TYR 13 0.840 7.154 -3.088 0.606 -99.200 -91.000 TYR 22 0.840 -6.508 5.267 -0.318 -99.200 -91.000 TYR 31 0.840 -7.545 3.745 18.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2pA10 HIS 1 HA -0.02 0.03 0.15 -0.75 4.63 4.03 2d2pA10 HIS 1 HB2 -0.01 -0.08 0.14 -0.04 3.26 3.28 2d2pA10 HIS 1 HB3 -0.01 0.08 0.08 -0.04 3.20 3.30 2d2pA10 HIS 1 HD2 -0.00 0.05 0.02 -0.04 6.97 6.99 2d2pA10 HIS 1 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 2d2pA10 SER 2 H 0.21 0.19 0.09 -0.55 8.46 8.40 2d2pA10 SER 2 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2d2pA10 SER 2 HB2 0.12 0.05 0.06 -0.04 3.95 4.14 2d2pA10 SER 2 HB3 0.08 0.02 0.17 -0.04 3.93 4.16 2d2pA10 ASP 3 H 0.04 0.23 -0.71 -0.55 8.40 7.40 2d2pA10 ASP 3 HA 0.08 0.06 0.38 -0.75 4.63 4.40 2d2pA10 ASP 3 HB2 -0.15 -0.00 0.03 -0.04 2.71 2.54 2d2pA10 ASP 3 HB3 -0.18 0.05 0.02 -0.04 2.70 2.55 2d2pA10 GLY 4 H -0.03 0.24 -0.18 -0.55 8.43 7.91 2d2pA10 GLY 4 HA2 0.11 0.08 0.43 -0.51 4.01 4.12 2d2pA10 GLY 4 HA3 0.04 0.10 0.38 -0.51 4.01 4.02 2d2pA10 ILE 5 H -0.10 0.28 0.04 -0.55 8.25 7.92 2d2pA10 ILE 5 HA -0.13 0.14 0.54 -0.75 4.18 3.98 2d2pA10 ILE 5 HB -0.52 0.01 0.12 -0.04 1.89 1.46 2d2pA10 ILE 5 HG12 -0.12 0.06 0.01 -0.04 1.49 1.40 2d2pA10 ILE 5 HG13 -0.11 0.04 -0.08 -0.04 1.21 1.01 2d2pA10 ILE 5 HG23 -0.40 0.02 -0.09 -0.04 0.93 0.42 2d2pA10 ILE 5 HD13 -0.11 0.00 -0.09 -0.04 0.88 0.65 2d2pA10 PHE 6 H -0.18 0.13 -0.17 -0.55 8.34 7.57 2d2pA10 PHE 6 HA 0.00 0.12 0.44 -0.75 4.62 4.43 2d2pA10 PHE 6 HB2 -0.01 0.03 0.03 -0.04 3.15 3.15 2d2pA10 PHE 6 HB3 -0.04 0.07 0.04 -0.04 3.06 3.09 2d2pA10 PHE 6 HD2 -0.02 0.03 0.02 -0.04 7.28 7.27 2d2pA10 PHE 6 HE2 -0.01 0.05 0.01 -0.04 7.38 7.39 2d2pA10 PHE 6 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 2d2pA10 THR 7 H 0.11 0.09 -0.48 -0.55 8.28 7.45 2d2pA10 THR 7 HA 0.20 0.11 0.54 -0.75 4.39 4.48 2d2pA10 THR 7 HB 0.06 0.14 0.14 -0.04 4.32 4.61 2d2pA10 THR 7 HG23 0.10 0.01 0.02 -0.04 1.22 1.31 2d2pA10 ASP 8 H 0.04 0.49 -0.05 -0.55 8.40 8.33 2d2pA10 ASP 8 HA 0.03 0.08 0.62 -0.75 4.63 4.62 2d2pA10 ASP 8 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 2d2pA10 ASP 8 HB3 -0.02 0.09 0.20 -0.04 2.70 2.93 2d2pA10 SER 9 H 0.04 0.49 -0.11 -0.55 8.46 8.33 2d2pA10 SER 9 HA 0.06 0.04 0.46 -0.75 4.49 4.30 2d2pA10 SER 9 HB2 0.09 0.06 0.13 -0.04 3.95 4.19 2d2pA10 SER 9 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 2d2pA10 TYR 10 H 0.21 0.27 -0.47 -0.55 8.29 7.75 2d2pA10 TYR 10 HA 0.07 0.04 0.54 -0.75 4.56 4.46 2d2pA10 TYR 10 HB2 0.05 0.15 0.17 -0.04 3.06 3.39 2d2pA10 TYR 10 HB3 0.05 0.12 0.14 -0.04 2.98 3.24 2d2pA10 TYR 10 HD2 0.01 -0.01 0.06 -0.04 7.15 7.16 2d2pA10 TYR 10 HE2 -0.00 -0.00 0.01 -0.04 6.85 6.81 2d2pA10 SER 11 H 0.12 0.32 -0.25 -0.55 8.46 8.10 2d2pA10 SER 11 HA -0.05 0.04 0.60 -0.75 4.49 4.34 2d2pA10 SER 11 HB2 0.02 0.10 0.25 -0.04 3.95 4.29 2d2pA10 SER 11 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.93 2d2pA10 ARG 12 H 0.06 0.66 -0.02 -0.55 8.46 8.61 2d2pA10 ARG 12 HA 0.01 0.01 0.48 -0.75 4.34 4.08 2d2pA10 ARG 12 HB2 0.07 0.10 0.19 -0.04 1.90 2.22 2d2pA10 ARG 12 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 2d2pA10 ARG 12 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 2d2pA10 ARG 12 HG3 0.02 0.16 0.05 -0.04 1.67 1.86 2d2pA10 ARG 12 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2d2pA10 ARG 12 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2d2pA10 TYR 13 H 0.20 0.42 -0.27 -0.55 8.29 8.10 2d2pA10 TYR 13 HA 0.03 0.01 0.44 -0.75 4.56 4.29 2d2pA10 TYR 13 HB2 0.10 0.09 0.16 -0.04 3.06 3.37 2d2pA10 TYR 13 HB3 0.11 0.15 0.17 -0.04 2.98 3.37 2d2pA10 TYR 13 HD2 0.06 0.03 -0.03 -0.04 7.15 7.17 2d2pA10 TYR 13 HE2 0.05 0.00 -0.01 -0.04 6.85 6.85 2d2pA10 ARG 14 H 0.05 0.40 -0.25 -0.55 8.46 8.11 2d2pA10 ARG 14 HA -0.10 -0.01 0.46 -0.75 4.34 3.94 2d2pA10 ARG 14 HB2 -0.06 0.20 0.21 -0.04 1.90 2.20 2d2pA10 ARG 14 HB3 -0.07 -0.04 0.06 -0.04 1.80 1.71 2d2pA10 ARG 14 HG2 -0.08 -0.05 0.07 -0.04 1.67 1.56 2d2pA10 ARG 14 HG3 -0.12 0.13 0.13 -0.04 1.67 1.77 2d2pA10 ARG 14 HD2 -0.16 0.02 0.07 -0.04 3.22 3.11 2d2pA10 ARG 14 HD3 -0.10 -0.03 0.04 -0.04 3.22 3.09 2d2pA10 LYS 15 H -0.04 0.41 -0.20 -0.55 8.42 8.03 2d2pA10 LYS 15 HA -0.07 0.02 0.48 -0.75 4.32 4.00 2d2pA10 LYS 15 HB2 -0.04 0.12 0.16 -0.04 1.87 2.07 2d2pA10 LYS 15 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.72 2d2pA10 LYS 15 HG2 -0.03 0.17 0.07 -0.04 1.46 1.63 2d2pA10 LYS 15 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 2d2pA10 LYS 15 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2d2pA10 LYS 15 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.53 2d2pA10 LYS 15 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2d2pA10 LYS 15 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 2d2pA10 GLN 16 H -0.09 0.49 -0.14 -0.55 8.47 8.18 2d2pA10 GLN 16 HA -0.08 0.03 0.58 -0.75 4.36 4.14 2d2pA10 GLN 16 HB2 -0.19 0.15 0.23 -0.04 2.15 2.30 2d2pA10 GLN 16 HB3 -0.12 -0.06 0.05 -0.04 2.02 1.86 2d2pA10 GLN 16 HG2 -0.03 0.07 0.05 -0.04 2.40 2.45 2d2pA10 GLN 16 HG3 0.00 -0.03 0.00 -0.04 2.39 2.33 2d2pA10 GLN 16 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2d2pA10 GLN 16 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2d2pA10 MET 17 H -0.27 0.63 -0.03 -0.55 8.47 8.25 2d2pA10 MET 17 HA -0.16 -0.03 0.42 -0.75 4.52 4.00 2d2pA10 MET 17 HB2 -0.20 0.13 0.21 -0.04 2.15 2.25 2d2pA10 MET 17 HB3 -0.13 -0.04 0.05 -0.04 2.03 1.87 2d2pA10 MET 17 HG2 -0.93 0.16 0.09 -0.04 2.63 1.91 2d2pA10 MET 17 HG3 -0.40 -0.02 0.00 -0.04 2.56 2.10 2d2pA10 MET 17 HE3 -0.28 -0.01 -0.05 -0.04 2.10 1.71 2d2pA10 ALA 18 H -0.10 0.61 -0.11 -0.55 8.40 8.25 2d2pA10 ALA 18 HA 0.00 0.00 0.45 -0.75 4.34 4.04 2d2pA10 ALA 18 HB3 -0.07 0.05 0.11 -0.04 1.41 1.45 2d2pA10 VAL 19 H -0.08 0.34 -0.49 -0.55 8.24 7.47 2d2pA10 VAL 19 HA -0.08 0.03 0.64 -0.75 4.13 3.98 2d2pA10 VAL 19 HB -0.06 0.22 0.27 -0.04 2.12 2.51 2d2pA10 VAL 19 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.86 2d2pA10 VAL 19 HG23 -0.11 0.02 0.05 -0.04 0.95 0.87 2d2pA10 LYS 20 H -0.04 0.51 0.11 -0.55 8.42 8.44 2d2pA10 LYS 20 HA 0.00 -0.02 0.46 -0.75 4.32 4.01 2d2pA10 LYS 20 HB2 -0.04 0.12 0.22 -0.04 1.87 2.12 2d2pA10 LYS 20 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 2d2pA10 LYS 20 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 2d2pA10 LYS 20 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 2d2pA10 LYS 20 HD2 -0.08 0.16 -0.05 -0.04 1.69 1.68 2d2pA10 LYS 20 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2d2pA10 LYS 20 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2d2pA10 LYS 20 HE3 -0.02 -0.12 -0.04 -0.04 2.99 2.77 2d2pA10 LYS 21 H 0.02 0.59 -0.24 -0.55 8.42 8.24 2d2pA10 LYS 21 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 2d2pA10 LYS 21 HB2 0.11 0.16 0.11 -0.04 1.87 2.21 2d2pA10 LYS 21 HB3 0.06 -0.03 0.04 -0.04 1.79 1.81 2d2pA10 LYS 21 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2d2pA10 LYS 21 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2d2pA10 LYS 21 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 2d2pA10 LYS 21 HD3 0.01 0.02 -0.19 -0.04 1.68 1.48 2d2pA10 LYS 21 HE2 0.05 0.03 -0.00 -0.04 2.99 3.02 2d2pA10 LYS 21 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2d2pA10 TYR 22 H 0.23 0.35 -0.32 -0.55 8.29 8.00 2d2pA10 TYR 22 HA -0.02 0.05 0.67 -0.75 4.56 4.51 2d2pA10 TYR 22 HB2 -0.02 0.14 0.25 -0.04 3.06 3.39 2d2pA10 TYR 22 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.92 2d2pA10 TYR 22 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 2d2pA10 TYR 22 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2d2pA10 LEU 23 H 0.09 0.57 0.07 -0.55 8.37 8.55 2d2pA10 LEU 23 HA 0.04 0.02 0.59 -0.75 4.35 4.25 2d2pA10 LEU 23 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 2d2pA10 LEU 23 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 2d2pA10 LEU 23 HG 0.02 -0.01 0.03 -0.04 1.64 1.63 2d2pA10 LEU 23 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2d2pA10 LEU 23 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2d2pA10 ALA 24 H 0.02 0.69 -0.07 -0.55 8.40 8.49 2d2pA10 ALA 24 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 2d2pA10 ALA 24 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2d2pA10 ALA 25 H -0.03 0.32 -0.42 -0.55 8.40 7.71 2d2pA10 ALA 25 HA -0.06 0.02 0.50 -0.75 4.34 4.05 2d2pA10 ALA 25 HB3 -0.15 0.07 0.17 -0.04 1.41 1.45 2d2pA10 VAL 26 H -0.01 0.43 -0.17 -0.55 8.24 7.93 2d2pA10 VAL 26 HA -0.01 0.07 0.62 -0.75 4.13 4.05 2d2pA10 VAL 26 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 2d2pA10 VAL 26 HG13 0.02 0.03 0.12 -0.04 0.97 1.09 2d2pA10 VAL 26 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 2d2pA10 LEU 27 H 0.00 0.54 0.02 -0.55 8.37 8.39 2d2pA10 LEU 27 HA 0.03 0.00 0.45 -0.75 4.35 4.08 2d2pA10 LEU 27 HB2 -0.00 0.12 0.17 -0.04 1.64 1.88 2d2pA10 LEU 27 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 2d2pA10 LEU 27 HG 0.01 0.14 0.07 -0.04 1.64 1.82 2d2pA10 LEU 27 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2d2pA10 LEU 27 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2d2pA10 GLY 28 H -0.01 0.56 -0.24 -0.55 8.43 8.19 2d2pA10 GLY 28 HA2 0.03 -0.02 0.43 -0.51 4.01 3.94 2d2pA10 GLY 28 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 2d2pA10 LYS 29 H 0.01 0.37 -0.34 -0.55 8.42 7.91 2d2pA10 LYS 29 HA 0.02 0.04 0.59 -0.75 4.32 4.22 2d2pA10 LYS 29 HB2 0.01 0.14 0.16 -0.04 1.87 2.14 2d2pA10 LYS 29 HB3 0.01 -0.06 0.10 -0.04 1.79 1.79 2d2pA10 LYS 29 HG2 -0.01 0.22 0.21 -0.04 1.46 1.84 2d2pA10 LYS 29 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 2d2pA10 LYS 29 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2d2pA10 LYS 29 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2d2pA10 LYS 29 HE2 0.00 -0.02 0.08 -0.04 2.99 3.01 2d2pA10 LYS 29 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 2d2pA10 ARG 30 H 0.04 0.35 -0.16 -0.55 8.46 8.14 2d2pA10 ARG 30 HA 0.02 0.04 0.54 -0.75 4.34 4.19 2d2pA10 ARG 30 HB2 0.05 0.08 0.13 -0.04 1.90 2.12 2d2pA10 ARG 30 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 2d2pA10 ARG 30 HG2 0.02 0.20 0.05 -0.04 1.67 1.91 2d2pA10 ARG 30 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 2d2pA10 ARG 30 HD2 0.01 -0.05 -0.20 -0.04 3.22 2.95 2d2pA10 ARG 30 HD3 0.01 0.00 -0.03 -0.04 3.22 3.17 2d2pA10 TYR 31 H 0.16 0.65 0.04 -0.55 8.29 8.59 2d2pA10 TYR 31 HA -0.00 0.02 0.37 -0.75 4.56 4.19 2d2pA10 TYR 31 HB2 -0.00 0.05 0.08 -0.04 3.06 3.14 2d2pA10 TYR 31 HB3 -0.01 0.09 0.10 -0.04 2.98 3.12 2d2pA10 TYR 31 HD2 -0.00 0.01 -0.07 -0.04 7.15 7.05 2d2pA10 TYR 31 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 2d2pA10 LYS 32 H 0.08 0.26 -0.49 -0.55 8.42 7.72 2d2pA10 LYS 32 HA -0.05 0.06 0.43 -0.75 4.32 4.00 2d2pA10 LYS 32 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 2d2pA10 LYS 32 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 2d2pA10 LYS 32 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 2d2pA10 LYS 32 HG3 0.11 0.11 0.08 -0.04 1.46 1.72 2d2pA10 LYS 32 HD2 0.03 0.07 0.13 -0.04 1.69 1.88 2d2pA10 LYS 32 HD3 0.02 -0.06 0.05 -0.04 1.68 1.65 2d2pA10 LYS 32 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 2d2pA10 LYS 32 HE3 0.05 0.14 0.02 -0.04 2.99 3.16 2d2pA10 GLN 33 H -0.01 0.28 -0.07 -0.55 8.47 8.12 2d2pA10 GLN 33 HA -0.03 0.01 0.41 -0.75 4.36 3.99 2d2pA10 GLN 33 HB2 -0.01 0.14 0.23 -0.04 2.15 2.46 2d2pA10 GLN 33 HB3 -0.02 -0.02 0.05 -0.04 2.02 2.00 2d2pA10 GLN 33 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.39 2d2pA10 GLN 33 HG3 -0.00 0.22 0.17 -0.04 2.39 2.73 2d2pA10 GLN 33 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2d2pA10 GLN 33 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2d2pA10 ARG 34 H -0.06 0.65 -0.10 -0.55 8.46 8.40 2d2pA10 ARG 34 HA -0.05 0.01 0.35 -0.75 4.34 3.89 2d2pA10 ARG 34 HB2 -0.13 0.10 0.07 -0.04 1.90 1.90 2d2pA10 ARG 34 HB3 -0.08 -0.03 0.07 -0.04 1.80 1.72 2d2pA10 ARG 34 HG2 -0.01 0.06 0.03 -0.04 1.67 1.70 2d2pA10 ARG 34 HG3 0.00 -0.05 -0.06 -0.04 1.67 1.52 2d2pA10 ARG 34 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 2d2pA10 ARG 34 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2d2pA10 VAL 35 H -0.14 0.27 -0.69 -0.55 8.24 7.13 2d2pA10 VAL 35 HA -0.12 0.11 0.78 -0.75 4.13 4.16 2d2pA10 VAL 35 HB -0.18 0.12 0.19 -0.04 2.12 2.21 2d2pA10 VAL 35 HG13 -0.09 -0.02 -0.02 -0.04 0.97 0.79 2d2pA10 VAL 35 HG23 -0.39 0.00 -0.04 -0.04 0.95 0.48 2d2pA10 LYS 36 H -0.07 0.60 0.21 -0.55 8.42 8.60 2d2pA10 LYS 36 HA -0.03 0.02 0.49 -0.75 4.32 4.05 2d2pA10 LYS 36 HB2 -0.03 0.04 0.17 -0.04 1.87 2.01 2d2pA10 LYS 36 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.77 2d2pA10 LYS 36 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 2d2pA10 LYS 36 HG3 -0.04 0.11 0.06 -0.04 1.46 1.55 2d2pA10 LYS 36 HD2 -0.02 -0.03 -0.13 -0.04 1.69 1.47 2d2pA10 LYS 36 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2d2pA10 LYS 36 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2d2pA10 LYS 36 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2d2pA10 ASN 37 H -0.04 0.47 -0.23 -0.55 8.53 8.18 2d2pA10 ASN 37 HA -0.02 0.01 0.40 -0.75 4.76 4.40 2d2pA10 ASN 37 HB2 -0.03 0.05 0.05 -0.04 2.88 2.91 2d2pA10 ASN 37 HB3 -0.04 0.08 -0.10 -0.04 2.79 2.70 2d2pA10 ASN 37 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.96 2d2pA10 ASN 37 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.62 2d2pA10 LYS 38 H -0.04 0.39 -0.72 -0.55 8.42 7.49 2d2pA10 LYS 38 HA -0.02 0.11 0.56 -0.75 4.32 4.22 2d2pA10 LYS 38 HB2 -0.04 0.12 0.08 -0.04 1.87 1.99 2d2pA10 LYS 38 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.71 2d2pA10 LYS 38 HG2 -0.04 -0.01 -0.35 -0.04 1.46 1.02 2d2pA10 LYS 38 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.34 2d2pA10 LYS 38 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2d2pA10 LYS 38 HD3 -0.02 0.17 -0.07 -0.04 1.68 1.72 2d2pA10 LYS 38 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 2d2pA10 LYS 38 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87