============================================================================= 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 24.698 -9.396 -10.639 -99.200 -91.000 PHE 6 1.000 16.201 -5.661 -4.372 -99.200 -91.000 TYR 10 0.840 11.169 0.579 -3.245 -99.200 -91.000 TYR 13 0.840 6.379 -4.088 0.100 -99.200 -91.000 TYR 22 0.840 -9.736 2.202 1.400 -99.200 -91.000 TYR 31 0.840 -6.892 5.743 17.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2pA6 HIS 1 HA -0.05 -0.04 0.19 -0.75 4.63 3.97 2d2pA6 HIS 1 HB2 -0.03 0.02 0.03 -0.04 3.26 3.25 2d2pA6 HIS 1 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.08 2d2pA6 HIS 1 HD2 -0.02 -0.00 -0.12 -0.04 6.97 6.79 2d2pA6 HIS 1 HE1 -0.01 0.07 -0.05 -0.04 7.75 7.72 2d2pA6 SER 2 H -0.70 0.23 0.04 -0.55 8.46 7.49 2d2pA6 SER 2 HA -0.33 0.06 0.58 -0.75 4.49 4.04 2d2pA6 SER 2 HB2 -0.17 -0.21 0.01 -0.04 3.95 3.55 2d2pA6 SER 2 HB3 -0.34 0.18 -0.04 -0.04 3.93 3.69 2d2pA6 ASP 3 H -0.21 0.17 0.11 -0.55 8.40 7.92 2d2pA6 ASP 3 HA -0.09 0.16 0.37 -0.75 4.63 4.32 2d2pA6 ASP 3 HB2 -0.04 0.08 0.13 -0.04 2.71 2.84 2d2pA6 ASP 3 HB3 -0.02 -0.16 0.15 -0.04 2.70 2.63 2d2pA6 GLY 4 H -0.02 -0.05 -0.09 -0.55 8.43 7.72 2d2pA6 GLY 4 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 2d2pA6 GLY 4 HA3 0.02 0.25 0.62 -0.51 4.01 4.40 2d2pA6 ILE 5 H 0.03 0.20 0.06 -0.55 8.25 8.00 2d2pA6 ILE 5 HA 0.04 0.13 0.37 -0.75 4.18 3.96 2d2pA6 ILE 5 HB 0.05 -0.06 0.15 -0.04 1.89 1.98 2d2pA6 ILE 5 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 2d2pA6 ILE 5 HG13 0.02 0.07 0.04 -0.04 1.21 1.30 2d2pA6 ILE 5 HG23 0.04 0.03 -0.07 -0.04 0.93 0.89 2d2pA6 ILE 5 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 2d2pA6 PHE 6 H 0.17 -0.01 -0.36 -0.55 8.34 7.59 2d2pA6 PHE 6 HA 0.01 0.09 0.43 -0.75 4.62 4.40 2d2pA6 PHE 6 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 2d2pA6 PHE 6 HB3 -0.03 0.02 -0.01 -0.04 3.06 3.00 2d2pA6 PHE 6 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.13 2d2pA6 PHE 6 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 2d2pA6 PHE 6 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 2d2pA6 THR 7 H 0.11 0.48 -0.27 -0.55 8.28 8.05 2d2pA6 THR 7 HA -0.02 0.10 0.42 -0.75 4.39 4.13 2d2pA6 THR 7 HB 0.03 0.01 0.14 -0.04 4.32 4.46 2d2pA6 THR 7 HG23 0.10 -0.01 0.02 -0.04 1.22 1.28 2d2pA6 ASP 8 H 0.02 0.23 -0.30 -0.55 8.40 7.80 2d2pA6 ASP 8 HA 0.04 0.14 0.84 -0.75 4.63 4.90 2d2pA6 ASP 8 HB2 0.02 0.04 -0.02 -0.04 2.71 2.70 2d2pA6 ASP 8 HB3 0.02 0.05 0.10 -0.04 2.70 2.84 2d2pA6 SER 9 H -0.02 0.49 0.13 -0.55 8.46 8.51 2d2pA6 SER 9 HA -0.01 0.06 0.53 -0.75 4.49 4.31 2d2pA6 SER 9 HB2 -0.12 0.07 0.14 -0.04 3.95 4.00 2d2pA6 SER 9 HB3 -0.05 0.00 0.10 -0.04 3.93 3.94 2d2pA6 TYR 10 H -0.01 0.21 -0.40 -0.55 8.29 7.54 2d2pA6 TYR 10 HA -0.06 0.07 0.54 -0.75 4.56 4.35 2d2pA6 TYR 10 HB2 -0.28 0.11 0.10 -0.04 3.06 2.95 2d2pA6 TYR 10 HB3 -0.11 0.08 -0.00 -0.04 2.98 2.91 2d2pA6 TYR 10 HD2 -0.06 0.02 -0.07 -0.04 7.15 7.00 2d2pA6 TYR 10 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 2d2pA6 SER 11 H 0.09 0.15 -0.26 -0.55 8.46 7.89 2d2pA6 SER 11 HA -0.04 0.03 0.39 -0.75 4.49 4.12 2d2pA6 SER 11 HB2 0.02 0.13 0.17 -0.04 3.95 4.23 2d2pA6 SER 11 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 2d2pA6 ARG 12 H -0.01 0.32 -0.34 -0.55 8.46 7.88 2d2pA6 ARG 12 HA -0.02 0.08 0.66 -0.75 4.34 4.31 2d2pA6 ARG 12 HB2 0.01 0.11 0.17 -0.04 1.90 2.14 2d2pA6 ARG 12 HB3 0.01 -0.02 0.05 -0.04 1.80 1.79 2d2pA6 ARG 12 HG2 0.00 0.10 -0.04 -0.04 1.67 1.69 2d2pA6 ARG 12 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 2d2pA6 ARG 12 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 2d2pA6 ARG 12 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 2d2pA6 TYR 13 H 0.03 0.45 -0.08 -0.55 8.29 8.14 2d2pA6 TYR 13 HA -0.09 0.02 0.41 -0.75 4.56 4.14 2d2pA6 TYR 13 HB2 -0.11 0.06 0.17 -0.04 3.06 3.14 2d2pA6 TYR 13 HB3 -0.24 0.10 0.25 -0.04 2.98 3.06 2d2pA6 TYR 13 HD2 -0.14 0.02 0.02 -0.04 7.15 7.01 2d2pA6 TYR 13 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 2d2pA6 ARG 14 H -0.26 0.61 -0.03 -0.55 8.46 8.23 2d2pA6 ARG 14 HA -0.39 -0.01 0.42 -0.75 4.34 3.61 2d2pA6 ARG 14 HB2 -0.20 -0.02 0.08 -0.04 1.90 1.71 2d2pA6 ARG 14 HB3 -0.47 0.03 0.09 -0.04 1.80 1.41 2d2pA6 ARG 14 HG2 -0.17 -0.04 -0.01 -0.04 1.67 1.41 2d2pA6 ARG 14 HG3 -0.19 0.06 0.07 -0.04 1.67 1.57 2d2pA6 ARG 14 HD2 -0.11 0.01 -0.30 -0.04 3.22 2.79 2d2pA6 ARG 14 HD3 -0.08 -0.04 -0.08 -0.04 3.22 2.98 2d2pA6 LYS 15 H -0.14 0.29 -0.53 -0.55 8.42 7.49 2d2pA6 LYS 15 HA -0.10 0.05 0.53 -0.75 4.32 4.06 2d2pA6 LYS 15 HB2 -0.07 0.19 0.12 -0.04 1.87 2.07 2d2pA6 LYS 15 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 2d2pA6 LYS 15 HG2 -0.07 0.16 0.07 -0.04 1.46 1.59 2d2pA6 LYS 15 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.43 2d2pA6 LYS 15 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.61 2d2pA6 LYS 15 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 2d2pA6 LYS 15 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 2d2pA6 LYS 15 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 2d2pA6 GLN 16 H -0.17 0.33 -0.11 -0.55 8.47 7.98 2d2pA6 GLN 16 HA -0.08 0.05 0.59 -0.75 4.36 4.17 2d2pA6 GLN 16 HB2 -0.25 0.18 0.22 -0.04 2.15 2.26 2d2pA6 GLN 16 HB3 -0.08 -0.05 0.07 -0.04 2.02 1.93 2d2pA6 GLN 16 HG2 -0.04 0.09 0.10 -0.04 2.40 2.50 2d2pA6 GLN 16 HG3 0.03 -0.01 0.06 -0.04 2.39 2.42 2d2pA6 GLN 16 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.93 2d2pA6 GLN 16 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2d2pA6 MET 17 H -0.37 0.45 -0.09 -0.55 8.47 7.91 2d2pA6 MET 17 HA -0.18 -0.00 0.43 -0.75 4.52 4.02 2d2pA6 MET 17 HB2 -0.28 0.14 0.15 -0.04 2.15 2.12 2d2pA6 MET 17 HB3 -0.18 -0.01 0.05 -0.04 2.03 1.85 2d2pA6 MET 17 HG2 -0.41 -0.04 0.03 -0.04 2.63 2.17 2d2pA6 MET 17 HG3 -0.98 0.15 0.02 -0.04 2.56 1.71 2d2pA6 MET 17 HE3 -0.26 0.00 -0.05 -0.04 2.10 1.75 2d2pA6 ALA 18 H -0.14 0.42 -0.23 -0.55 8.40 7.90 2d2pA6 ALA 18 HA -0.05 0.02 0.45 -0.75 4.34 4.01 2d2pA6 ALA 18 HB3 -0.06 0.06 0.12 -0.04 1.41 1.49 2d2pA6 VAL 19 H -0.06 0.32 -0.52 -0.55 8.24 7.43 2d2pA6 VAL 19 HA 0.05 0.06 0.70 -0.75 4.13 4.19 2d2pA6 VAL 19 HB -0.02 0.19 0.25 -0.04 2.12 2.50 2d2pA6 VAL 19 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 2d2pA6 VAL 19 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 2d2pA6 LYS 20 H -0.04 0.48 0.11 -0.55 8.42 8.42 2d2pA6 LYS 20 HA -0.01 -0.01 0.50 -0.75 4.32 4.05 2d2pA6 LYS 20 HB2 -0.05 0.13 0.22 -0.04 1.87 2.12 2d2pA6 LYS 20 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.73 2d2pA6 LYS 20 HG2 -0.03 0.00 0.03 -0.04 1.46 1.43 2d2pA6 LYS 20 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 2d2pA6 LYS 20 HD2 -0.08 0.14 -0.04 -0.04 1.69 1.68 2d2pA6 LYS 20 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2d2pA6 LYS 20 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2d2pA6 LYS 20 HE3 -0.01 -0.12 -0.06 -0.04 2.99 2.76 2d2pA6 LYS 21 H -0.02 0.51 -0.26 -0.55 8.42 8.09 2d2pA6 LYS 21 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2d2pA6 LYS 21 HB2 -0.00 0.16 0.08 -0.04 1.87 2.06 2d2pA6 LYS 21 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 2d2pA6 LYS 21 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 2d2pA6 LYS 21 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2d2pA6 LYS 21 HD2 -0.04 0.02 -0.12 -0.04 1.69 1.50 2d2pA6 LYS 21 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2d2pA6 LYS 21 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2d2pA6 LYS 21 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.82 2d2pA6 TYR 22 H 0.11 0.32 -0.42 -0.55 8.29 7.75 2d2pA6 TYR 22 HA -0.02 0.07 0.72 -0.75 4.56 4.57 2d2pA6 TYR 22 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 2d2pA6 TYR 22 HB3 -0.03 0.13 0.24 -0.04 2.98 3.28 2d2pA6 TYR 22 HD2 -0.02 0.02 0.01 -0.04 7.15 7.13 2d2pA6 TYR 22 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2d2pA6 LEU 23 H 0.02 0.54 0.09 -0.55 8.37 8.47 2d2pA6 LEU 23 HA -0.28 0.02 0.55 -0.75 4.35 3.88 2d2pA6 LEU 23 HB2 -0.03 0.10 0.22 -0.04 1.64 1.89 2d2pA6 LEU 23 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.58 2d2pA6 LEU 23 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2d2pA6 LEU 23 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2d2pA6 LEU 23 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.89 2d2pA6 ALA 24 H -0.07 0.64 -0.13 -0.55 8.40 8.29 2d2pA6 ALA 24 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 2d2pA6 ALA 24 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 2d2pA6 ALA 25 H -0.13 0.29 -0.43 -0.55 8.40 7.59 2d2pA6 ALA 25 HA -0.07 0.03 0.52 -0.75 4.34 4.06 2d2pA6 ALA 25 HB3 -0.08 0.06 0.18 -0.04 1.41 1.53 2d2pA6 VAL 26 H -0.27 0.43 -0.15 -0.55 8.24 7.70 2d2pA6 VAL 26 HA -0.11 0.08 0.66 -0.75 4.13 4.01 2d2pA6 VAL 26 HB -0.13 -0.03 0.12 -0.04 2.12 2.04 2d2pA6 VAL 26 HG13 -0.51 0.03 0.07 -0.04 0.97 0.52 2d2pA6 VAL 26 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.78 2d2pA6 LEU 27 H -0.10 0.57 0.03 -0.55 8.37 8.32 2d2pA6 LEU 27 HA -0.02 0.00 0.52 -0.75 4.35 4.11 2d2pA6 LEU 27 HB2 -0.06 0.11 0.19 -0.04 1.64 1.84 2d2pA6 LEU 27 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 2d2pA6 LEU 27 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 2d2pA6 LEU 27 HD13 -0.05 0.03 -0.00 -0.04 0.93 0.87 2d2pA6 LEU 27 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.72 2d2pA6 GLY 28 H -0.05 0.43 -0.37 -0.55 8.43 7.89 2d2pA6 GLY 28 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 2d2pA6 GLY 28 HA3 -0.02 0.15 0.29 -0.51 4.01 3.92 2d2pA6 LYS 29 H -0.01 0.38 -0.34 -0.55 8.42 7.90 2d2pA6 LYS 29 HA 0.02 0.04 0.47 -0.75 4.32 4.09 2d2pA6 LYS 29 HB2 -0.01 0.18 0.17 -0.04 1.87 2.17 2d2pA6 LYS 29 HB3 0.00 -0.05 0.10 -0.04 1.79 1.79 2d2pA6 LYS 29 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 2d2pA6 LYS 29 HG3 -0.02 0.14 0.17 -0.04 1.46 1.71 2d2pA6 LYS 29 HD2 -0.02 0.01 0.09 -0.04 1.69 1.73 2d2pA6 LYS 29 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2d2pA6 LYS 29 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 2d2pA6 LYS 29 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2d2pA6 ARG 30 H 0.02 0.30 -0.22 -0.55 8.46 8.01 2d2pA6 ARG 30 HA 0.01 0.04 0.57 -0.75 4.34 4.20 2d2pA6 ARG 30 HB2 0.02 0.14 0.18 -0.04 1.90 2.21 2d2pA6 ARG 30 HB3 0.02 -0.04 0.06 -0.04 1.80 1.79 2d2pA6 ARG 30 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 2d2pA6 ARG 30 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 2d2pA6 ARG 30 HD2 -0.00 -0.11 -0.03 -0.04 3.22 3.03 2d2pA6 ARG 30 HD3 -0.01 0.09 0.06 -0.04 3.22 3.32 2d2pA6 TYR 31 H 0.14 0.54 -0.05 -0.55 8.29 8.37 2d2pA6 TYR 31 HA -0.01 0.01 0.34 -0.75 4.56 4.15 2d2pA6 TYR 31 HB2 -0.02 0.04 0.06 -0.04 3.06 3.10 2d2pA6 TYR 31 HB3 -0.02 0.16 0.12 -0.04 2.98 3.20 2d2pA6 TYR 31 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 2d2pA6 TYR 31 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2d2pA6 LYS 32 H 0.06 0.29 -0.48 -0.55 8.42 7.73 2d2pA6 LYS 32 HA -0.06 0.05 0.45 -0.75 4.32 4.01 2d2pA6 LYS 32 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 2d2pA6 LYS 32 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 2d2pA6 LYS 32 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 2d2pA6 LYS 32 HG3 0.07 0.18 0.11 -0.04 1.46 1.78 2d2pA6 LYS 32 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2d2pA6 LYS 32 HD3 0.02 0.12 0.14 -0.04 1.68 1.92 2d2pA6 LYS 32 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2d2pA6 LYS 32 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2d2pA6 GLN 33 H -0.02 0.25 -0.11 -0.55 8.47 8.04 2d2pA6 GLN 33 HA -0.04 0.02 0.40 -0.75 4.36 3.99 2d2pA6 GLN 33 HB2 -0.02 0.15 0.23 -0.04 2.15 2.47 2d2pA6 GLN 33 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.00 2d2pA6 GLN 33 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 2d2pA6 GLN 33 HG3 -0.01 0.15 0.16 -0.04 2.39 2.65 2d2pA6 GLN 33 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2d2pA6 GLN 33 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 2d2pA6 ARG 34 H -0.07 0.66 -0.05 -0.55 8.46 8.45 2d2pA6 ARG 34 HA -0.06 0.02 0.35 -0.75 4.34 3.89 2d2pA6 ARG 34 HB2 -0.14 0.07 0.05 -0.04 1.90 1.84 2d2pA6 ARG 34 HB3 -0.08 -0.02 0.05 -0.04 1.80 1.70 2d2pA6 ARG 34 HG2 -0.02 0.06 0.01 -0.04 1.67 1.68 2d2pA6 ARG 34 HG3 0.00 -0.05 -0.09 -0.04 1.67 1.50 2d2pA6 ARG 34 HD2 -0.03 0.00 -0.01 -0.04 3.22 3.15 2d2pA6 ARG 34 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2d2pA6 VAL 35 H -0.18 0.23 -0.72 -0.55 8.24 7.02 2d2pA6 VAL 35 HA -0.15 0.10 0.77 -0.75 4.13 4.10 2d2pA6 VAL 35 HB -0.22 0.14 0.20 -0.04 2.12 2.20 2d2pA6 VAL 35 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 2d2pA6 VAL 35 HG23 -0.50 -0.01 -0.03 -0.04 0.95 0.37 2d2pA6 LYS 36 H -0.08 0.59 0.19 -0.55 8.42 8.56 2d2pA6 LYS 36 HA -0.04 0.03 0.48 -0.75 4.32 4.03 2d2pA6 LYS 36 HB2 -0.04 0.04 0.18 -0.04 1.87 2.01 2d2pA6 LYS 36 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 2d2pA6 LYS 36 HG2 -0.04 0.13 0.08 -0.04 1.46 1.59 2d2pA6 LYS 36 HG3 -0.03 -0.05 -0.00 -0.04 1.46 1.34 2d2pA6 LYS 36 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 2d2pA6 LYS 36 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2d2pA6 LYS 36 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 2d2pA6 LYS 36 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2d2pA6 ASN 37 H -0.05 0.48 -0.23 -0.55 8.53 8.18 2d2pA6 ASN 37 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2d2pA6 ASN 37 HB2 -0.03 0.03 0.05 -0.04 2.88 2.88 2d2pA6 ASN 37 HB3 -0.04 0.06 -0.07 -0.04 2.79 2.70 2d2pA6 ASN 37 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 2d2pA6 ASN 37 HD22 -0.02 -0.05 -0.02 -0.04 7.74 7.61 2d2pA6 LYS 38 H -0.05 0.37 -0.67 -0.55 8.42 7.52 2d2pA6 LYS 38 HA -0.03 0.12 0.56 -0.75 4.32 4.22 2d2pA6 LYS 38 HB2 -0.05 0.11 0.09 -0.04 1.87 1.98 2d2pA6 LYS 38 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.69 2d2pA6 LYS 38 HG2 -0.04 -0.01 -0.31 -0.04 1.46 1.06 2d2pA6 LYS 38 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 2d2pA6 LYS 38 HD2 -0.02 0.18 -0.16 -0.04 1.69 1.64 2d2pA6 LYS 38 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 2d2pA6 LYS 38 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2d2pA6 LYS 38 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95