============================================================================= 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. TYR 3 0.840 4.390 -7.801 -3.806 -99.200 -91.000 TYR 40 0.840 -2.026 -6.440 -1.282 -99.200 -91.000 TYR 48 0.840 1.603 -6.079 -5.397 -99.200 -91.000 HIS 54 0.900 -1.743 -21.266 -13.452 -99.200 -91.000 HIS 55 0.900 3.305 -15.621 -17.458 -99.200 -91.000 HIS 56 0.900 -1.413 -20.288 -18.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2dA4 MET 1 HA 0.26 -0.06 0.12 -0.75 4.52 4.09 1d2dA4 MET 1 HB2 0.10 -0.01 0.10 -0.04 2.15 2.30 1d2dA4 MET 1 HB3 0.16 -0.01 0.10 -0.04 2.03 2.24 1d2dA4 MET 1 HG2 0.10 0.01 0.02 -0.04 2.63 2.72 1d2dA4 MET 1 HG3 0.08 0.01 0.04 -0.04 2.56 2.65 1d2dA4 MET 1 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1d2dA4 VAL 2 H 0.23 0.19 0.11 -0.55 8.24 8.23 1d2dA4 VAL 2 HA 0.04 0.16 0.77 -0.75 4.13 4.34 1d2dA4 VAL 2 HB 0.04 0.14 -0.16 -0.04 2.12 2.09 1d2dA4 VAL 2 HG13 0.10 0.01 -0.03 -0.04 0.97 1.01 1d2dA4 VAL 2 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.73 1d2dA4 TYR 3 H -0.36 0.29 0.06 -0.55 8.29 7.72 1d2dA4 TYR 3 HA -0.42 0.05 0.62 -0.75 4.56 4.06 1d2dA4 TYR 3 HB2 -0.93 -0.10 -0.03 -0.04 3.06 1.96 1d2dA4 TYR 3 HB3 -1.51 0.11 -0.12 -0.04 2.98 1.41 1d2dA4 TYR 3 HD2 -0.61 -0.16 -0.31 -0.04 7.15 6.03 1d2dA4 TYR 3 HE2 -0.12 0.07 -0.15 -0.04 6.85 6.61 1d2dA4 ASP 4 H -0.09 0.18 0.08 -0.55 8.40 8.02 1d2dA4 ASP 4 HA -0.17 0.18 0.33 -0.75 4.63 4.21 1d2dA4 ASP 4 HB2 -0.01 -0.04 0.25 -0.04 2.71 2.87 1d2dA4 ASP 4 HB3 -0.05 0.09 0.16 -0.04 2.70 2.87 1d2dA4 LYS 5 H -0.03 0.20 0.13 -0.55 8.42 8.18 1d2dA4 LYS 5 HA -0.04 0.06 0.34 -0.75 4.32 3.92 1d2dA4 LYS 5 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1d2dA4 LYS 5 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1d2dA4 LYS 5 HG2 -0.01 0.04 0.09 -0.04 1.46 1.53 1d2dA4 LYS 5 HG3 0.00 -0.06 0.15 -0.04 1.46 1.51 1d2dA4 LYS 5 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1d2dA4 LYS 5 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1d2dA4 LYS 5 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1d2dA4 LYS 5 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1d2dA4 ILE 6 H -0.03 0.01 -0.44 -0.55 8.25 7.25 1d2dA4 ILE 6 HA 0.04 0.14 0.29 -0.75 4.18 3.89 1d2dA4 ILE 6 HB 0.03 0.05 -0.02 -0.04 1.89 1.91 1d2dA4 ILE 6 HG12 0.01 -0.02 -0.19 -0.04 1.49 1.25 1d2dA4 ILE 6 HG13 0.23 0.03 -0.53 -0.04 1.21 0.90 1d2dA4 ILE 6 HG23 -0.12 -0.03 -0.17 -0.04 0.93 0.57 1d2dA4 ILE 6 HD13 0.07 0.04 0.06 -0.04 0.88 1.02 1d2dA4 ALA 7 H -0.16 0.27 -0.27 -0.55 8.40 7.70 1d2dA4 ALA 7 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 1d2dA4 ALA 7 HB3 -1.14 0.01 0.17 -0.04 1.41 0.41 1d2dA4 ALA 8 H -0.17 0.79 -0.01 -0.55 8.40 8.46 1d2dA4 ALA 8 HA -0.10 0.03 0.28 -0.75 4.34 3.80 1d2dA4 ALA 8 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 1d2dA4 GLN 9 H -0.03 0.45 -0.01 -0.55 8.47 8.34 1d2dA4 GLN 9 HA -0.02 0.12 0.63 -0.75 4.36 4.34 1d2dA4 GLN 9 HB2 -0.00 -0.04 0.10 -0.04 2.15 2.16 1d2dA4 GLN 9 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1d2dA4 GLN 9 HG2 0.00 -0.01 0.01 -0.04 2.40 2.35 1d2dA4 GLN 9 HG3 -0.00 0.18 0.07 -0.04 2.39 2.60 1d2dA4 GLN 9 HE21 0.02 0.12 -0.18 -0.04 6.97 6.89 1d2dA4 GLN 9 HE22 0.02 0.06 -0.05 -0.04 7.69 7.67 1d2dA4 GLY 10 H -0.00 0.28 -0.43 -0.55 8.43 7.73 1d2dA4 GLY 10 HA2 0.02 -0.06 0.43 -0.51 4.01 3.89 1d2dA4 GLY 10 HA3 0.04 0.19 0.38 -0.51 4.01 4.11 1d2dA4 GLU 11 H -0.01 0.76 -0.08 -0.55 8.60 8.72 1d2dA4 GLU 11 HA 0.00 0.01 0.39 -0.75 4.29 3.94 1d2dA4 GLU 11 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1d2dA4 GLU 11 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1d2dA4 GLU 11 HG2 -0.04 0.32 0.13 -0.04 2.34 2.70 1d2dA4 GLU 11 HG3 -0.03 -0.06 -0.19 -0.04 2.34 2.01 1d2dA4 VAL 12 H -0.02 0.20 -0.48 -0.55 8.24 7.39 1d2dA4 VAL 12 HA -0.01 0.05 0.38 -0.75 4.13 3.79 1d2dA4 VAL 12 HB -0.01 0.23 0.27 -0.04 2.12 2.58 1d2dA4 VAL 12 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 1d2dA4 VAL 12 HG23 -0.02 0.08 0.11 -0.04 0.95 1.09 1d2dA4 VAL 13 H -0.00 0.50 -0.08 -0.55 8.24 8.12 1d2dA4 VAL 13 HA -0.00 -0.02 0.38 -0.75 4.13 3.73 1d2dA4 VAL 13 HB 0.00 0.13 0.19 -0.04 2.12 2.40 1d2dA4 VAL 13 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 1d2dA4 VAL 13 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.83 1d2dA4 ARG 14 H -0.00 0.38 -0.26 -0.55 8.46 8.03 1d2dA4 ARG 14 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 1d2dA4 ARG 14 HB2 -0.00 0.19 0.21 -0.04 1.90 2.25 1d2dA4 ARG 14 HB3 -0.00 -0.00 -0.00 -0.04 1.80 1.75 1d2dA4 ARG 14 HG2 0.00 0.02 0.07 -0.04 1.67 1.73 1d2dA4 ARG 14 HG3 0.01 -0.05 -0.12 -0.04 1.67 1.47 1d2dA4 ARG 14 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1d2dA4 ARG 14 HD3 0.00 -0.12 -0.11 -0.04 3.22 2.95 1d2dA4 LYS 15 H -0.01 0.67 -0.18 -0.55 8.42 8.34 1d2dA4 LYS 15 HA -0.01 0.03 0.45 -0.75 4.32 4.04 1d2dA4 LYS 15 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 1d2dA4 LYS 15 HB3 -0.01 0.15 0.15 -0.04 1.79 2.04 1d2dA4 LYS 15 HG2 -0.01 0.01 -0.33 -0.04 1.46 1.10 1d2dA4 LYS 15 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.41 1d2dA4 LYS 15 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1d2dA4 LYS 15 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1d2dA4 LYS 15 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.92 1d2dA4 LYS 15 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1d2dA4 LEU 16 H -0.01 0.52 -0.09 -0.55 8.37 8.25 1d2dA4 LEU 16 HA -0.01 0.06 0.27 -0.75 4.35 3.92 1d2dA4 LEU 16 HB2 -0.00 0.02 0.23 -0.04 1.64 1.84 1d2dA4 LEU 16 HB3 -0.00 -0.09 -0.03 -0.04 1.64 1.47 1d2dA4 LEU 16 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 1d2dA4 LEU 16 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.87 1d2dA4 LEU 16 HD23 -0.00 -0.04 -0.08 -0.04 0.89 0.73 1d2dA4 LYS 17 H -0.01 0.70 0.01 -0.55 8.42 8.57 1d2dA4 LYS 17 HA -0.01 -0.13 0.38 -0.75 4.32 3.81 1d2dA4 LYS 17 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 1d2dA4 LYS 17 HB3 -0.01 -0.10 0.08 -0.04 1.79 1.72 1d2dA4 LYS 17 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 1d2dA4 LYS 17 HG3 -0.01 0.17 0.03 -0.04 1.46 1.61 1d2dA4 LYS 17 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.48 1d2dA4 LYS 17 HD3 -0.01 -0.09 -0.05 -0.04 1.68 1.49 1d2dA4 LYS 17 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1d2dA4 LYS 17 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 1d2dA4 ALA 18 H -0.01 0.29 -0.63 -0.55 8.40 7.51 1d2dA4 ALA 18 HA -0.01 -0.00 0.47 -0.75 4.34 4.05 1d2dA4 ALA 18 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 1d2dA4 GLU 19 H -0.01 0.70 -0.02 -0.55 8.60 8.74 1d2dA4 GLU 19 HA -0.00 0.06 0.66 -0.75 4.29 4.25 1d2dA4 GLU 19 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1d2dA4 GLU 19 HB3 -0.00 -0.07 0.18 -0.04 1.99 2.06 1d2dA4 GLU 19 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.21 1d2dA4 GLU 19 HG3 -0.01 0.12 0.05 -0.04 2.34 2.47 1d2dA4 LYS 20 H -0.00 0.12 -0.91 -0.55 8.42 7.08 1d2dA4 LYS 20 HA -0.00 -0.05 0.38 -0.75 4.32 3.89 1d2dA4 LYS 20 HB2 -0.00 0.28 0.31 -0.04 1.87 2.42 1d2dA4 LYS 20 HB3 -0.00 -0.11 0.05 -0.04 1.79 1.69 1d2dA4 LYS 20 HG2 -0.00 0.07 -0.05 -0.04 1.46 1.44 1d2dA4 LYS 20 HG3 -0.00 0.02 -0.35 -0.04 1.46 1.09 1d2dA4 LYS 20 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1d2dA4 LYS 20 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.58 1d2dA4 LYS 20 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1d2dA4 LYS 20 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1d2dA4 ALA 21 H -0.00 0.09 0.04 -0.55 8.40 7.99 1d2dA4 ALA 21 HA -0.00 0.21 0.73 -0.75 4.34 4.52 1d2dA4 ALA 21 HB3 -0.00 -0.00 -0.16 -0.04 1.41 1.20 1d2dA4 PRO 22 HA -0.00 0.16 0.54 -0.51 4.44 4.64 1d2dA4 PRO 22 HB2 0.00 -0.15 0.04 -0.04 2.28 2.13 1d2dA4 PRO 22 HB3 0.00 0.14 0.11 -0.04 2.02 2.23 1d2dA4 PRO 22 HG2 -0.00 -0.12 0.09 -0.04 2.03 1.96 1d2dA4 PRO 22 HG3 -0.00 0.14 0.08 -0.04 2.03 2.21 1d2dA4 PRO 22 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1d2dA4 PRO 22 HD3 -0.00 0.25 0.19 -0.04 3.65 4.05 1d2dA4 LYS 23 H -0.00 0.24 0.21 -0.55 8.42 8.31 1d2dA4 LYS 23 HA -0.00 0.12 0.42 -0.75 4.32 4.10 1d2dA4 LYS 23 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1d2dA4 LYS 23 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 1d2dA4 LYS 23 HG2 -0.00 0.02 0.13 -0.04 1.46 1.57 1d2dA4 LYS 23 HG3 -0.00 0.05 0.09 -0.04 1.46 1.56 1d2dA4 LYS 23 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1d2dA4 LYS 23 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.65 1d2dA4 LYS 23 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1d2dA4 LYS 23 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1d2dA4 ALA 24 H 0.00 0.11 -0.11 -0.55 8.40 7.87 1d2dA4 ALA 24 HA 0.01 0.09 0.32 -0.75 4.34 4.00 1d2dA4 ALA 24 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1d2dA4 LYS 25 H 0.00 0.16 -0.49 -0.55 8.42 7.54 1d2dA4 LYS 25 HA 0.00 0.10 0.52 -0.75 4.32 4.19 1d2dA4 LYS 25 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1d2dA4 LYS 25 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1d2dA4 LYS 25 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 1d2dA4 LYS 25 HG3 0.00 0.02 0.01 -0.04 1.46 1.44 1d2dA4 LYS 25 HD2 0.00 -0.02 -0.44 -0.04 1.69 1.20 1d2dA4 LYS 25 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.51 1d2dA4 LYS 25 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1d2dA4 LYS 25 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1d2dA4 VAL 26 H -0.00 0.48 0.02 -0.55 8.24 8.19 1d2dA4 VAL 26 HA -0.00 -0.02 0.39 -0.75 4.13 3.75 1d2dA4 VAL 26 HB -0.00 0.04 0.19 -0.04 2.12 2.31 1d2dA4 VAL 26 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1d2dA4 VAL 26 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.93 1d2dA4 THR 27 H 0.00 0.78 -0.13 -0.55 8.28 8.39 1d2dA4 THR 27 HA 0.01 0.01 0.44 -0.75 4.39 4.09 1d2dA4 THR 27 HB 0.03 -0.02 -0.03 -0.04 4.32 4.26 1d2dA4 THR 27 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1d2dA4 GLU 28 H 0.01 0.41 -0.23 -0.55 8.60 8.25 1d2dA4 GLU 28 HA 0.02 -0.01 0.40 -0.75 4.29 3.95 1d2dA4 GLU 28 HB2 0.01 0.15 0.34 -0.04 2.09 2.55 1d2dA4 GLU 28 HB3 0.01 -0.07 0.02 -0.04 1.99 1.92 1d2dA4 GLU 28 HG2 0.01 -0.07 0.08 -0.04 2.34 2.32 1d2dA4 GLU 28 HG3 0.01 0.14 0.18 -0.04 2.34 2.63 1d2dA4 ALA 29 H 0.01 0.63 -0.20 -0.55 8.40 8.29 1d2dA4 ALA 29 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1d2dA4 ALA 29 HB3 0.01 0.05 0.14 -0.04 1.41 1.57 1d2dA4 VAL 30 H 0.02 0.53 -0.06 -0.55 8.24 8.18 1d2dA4 VAL 30 HA 0.04 -0.21 0.44 -0.75 4.13 3.65 1d2dA4 VAL 30 HB 0.04 0.27 0.29 -0.04 2.12 2.67 1d2dA4 VAL 30 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.88 1d2dA4 VAL 30 HG23 -0.01 -0.04 0.08 -0.04 0.95 0.94 1d2dA4 GLU 31 H 0.04 0.63 -0.30 -0.55 8.60 8.42 1d2dA4 GLU 31 HA 0.04 0.02 0.47 -0.75 4.29 4.07 1d2dA4 GLU 31 HB2 0.03 0.22 0.23 -0.04 2.09 2.52 1d2dA4 GLU 31 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1d2dA4 GLU 31 HG2 0.04 -0.04 -0.00 -0.04 2.34 2.30 1d2dA4 GLU 31 HG3 0.05 0.25 0.04 -0.04 2.34 2.63 1d2dA4 CYS 32 H 0.03 0.67 0.12 -0.55 8.50 8.77 1d2dA4 CYS 32 HA 0.03 -0.03 0.39 -0.75 4.58 4.22 1d2dA4 CYS 32 HB2 0.02 0.05 0.02 -0.04 2.97 3.02 1d2dA4 CYS 32 HB3 0.02 -0.07 0.08 -0.04 2.97 2.96 1d2dA4 LEU 33 H 0.04 0.47 -0.67 -0.55 8.37 7.67 1d2dA4 LEU 33 HA 0.06 0.01 0.60 -0.75 4.35 4.26 1d2dA4 LEU 33 HB2 0.05 0.14 0.33 -0.04 1.64 2.12 1d2dA4 LEU 33 HB3 0.06 -0.03 0.10 -0.04 1.64 1.73 1d2dA4 LEU 33 HG 0.04 0.29 -0.08 -0.04 1.64 1.85 1d2dA4 LEU 33 HD13 0.06 -0.10 0.09 -0.04 0.93 0.93 1d2dA4 LEU 33 HD23 0.05 -0.07 -0.05 -0.04 0.89 0.78 1d2dA4 LEU 34 H 0.05 0.62 0.22 -0.55 8.37 8.72 1d2dA4 LEU 34 HA 0.05 0.10 0.43 -0.75 4.35 4.18 1d2dA4 LEU 34 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 1d2dA4 LEU 34 HB3 0.03 -0.05 0.16 -0.04 1.64 1.75 1d2dA4 LEU 34 HG 0.03 -0.00 0.09 -0.04 1.64 1.72 1d2dA4 LEU 34 HD13 0.01 0.07 0.03 -0.04 0.93 1.00 1d2dA4 LEU 34 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.62 1d2dA4 SER 35 H 0.04 0.77 0.06 -0.55 8.46 8.78 1d2dA4 SER 35 HA 0.03 0.06 0.37 -0.75 4.49 4.20 1d2dA4 SER 35 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 1d2dA4 SER 35 HB3 0.03 -0.03 -0.00 -0.04 3.93 3.88 1d2dA4 LEU 36 H 0.05 0.34 -0.20 -0.55 8.37 8.01 1d2dA4 LEU 36 HA 0.06 0.04 0.43 -0.75 4.35 4.14 1d2dA4 LEU 36 HB2 0.05 -0.03 0.13 -0.04 1.64 1.74 1d2dA4 LEU 36 HB3 0.06 0.26 0.17 -0.04 1.64 2.08 1d2dA4 LEU 36 HG 0.09 -0.02 0.10 -0.04 1.64 1.78 1d2dA4 LEU 36 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1d2dA4 LEU 36 HD23 0.09 -0.03 -0.32 -0.04 0.89 0.59 1d2dA4 LYS 37 H 0.08 0.68 -0.19 -0.55 8.42 8.43 1d2dA4 LYS 37 HA 0.18 -0.20 0.43 -0.75 4.32 3.98 1d2dA4 LYS 37 HB2 0.12 -0.12 -0.22 -0.04 1.87 1.62 1d2dA4 LYS 37 HB3 0.08 0.21 0.15 -0.04 1.79 2.20 1d2dA4 LYS 37 HG2 0.06 0.29 0.20 -0.04 1.46 1.97 1d2dA4 LYS 37 HG3 0.07 -0.12 -0.22 -0.04 1.46 1.15 1d2dA4 LYS 37 HD2 0.04 0.36 -0.19 -0.04 1.69 1.86 1d2dA4 LYS 37 HD3 0.05 -0.13 -0.08 -0.04 1.68 1.47 1d2dA4 LYS 37 HE2 0.04 -0.03 0.09 -0.04 2.99 3.05 1d2dA4 LYS 37 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1d2dA4 ALA 38 H 0.07 0.48 -0.37 -0.55 8.40 8.04 1d2dA4 ALA 38 HA 0.06 -0.02 0.41 -0.75 4.34 4.03 1d2dA4 ALA 38 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1d2dA4 GLU 39 H 0.08 0.27 -0.22 -0.55 8.60 8.18 1d2dA4 GLU 39 HA 0.04 0.03 0.44 -0.75 4.29 4.05 1d2dA4 GLU 39 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1d2dA4 GLU 39 HB3 0.09 0.06 0.30 -0.04 1.99 2.39 1d2dA4 GLU 39 HG2 0.06 -0.10 -0.01 -0.04 2.34 2.25 1d2dA4 GLU 39 HG3 0.08 0.01 -0.37 -0.04 2.34 2.02 1d2dA4 TYR 40 H 0.21 0.83 -0.02 -0.55 8.29 8.76 1d2dA4 TYR 40 HA 0.05 -0.04 0.35 -0.75 4.56 4.16 1d2dA4 TYR 40 HB2 0.08 -0.03 0.12 -0.04 3.06 3.19 1d2dA4 TYR 40 HB3 0.09 0.18 0.41 -0.04 2.98 3.61 1d2dA4 TYR 40 HD2 0.11 -0.06 0.15 -0.04 7.15 7.31 1d2dA4 TYR 40 HE2 0.22 -0.09 0.12 -0.04 6.85 7.06 1d2dA4 LYS 41 H 0.22 0.14 0.21 -0.55 8.42 8.43 1d2dA4 LYS 41 HA -0.11 -0.30 0.43 -0.75 4.32 3.58 1d2dA4 LYS 41 HB2 -0.05 0.02 0.20 -0.04 1.87 2.00 1d2dA4 LYS 41 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 1d2dA4 LYS 41 HG2 -0.02 0.13 -1.01 -0.04 1.46 0.52 1d2dA4 LYS 41 HG3 -0.07 0.05 0.00 -0.04 1.46 1.40 1d2dA4 LYS 41 HD2 -0.02 -0.11 0.04 -0.04 1.69 1.56 1d2dA4 LYS 41 HD3 0.01 0.09 0.05 -0.04 1.68 1.78 1d2dA4 LYS 41 HE2 -0.00 0.17 0.05 -0.04 2.99 3.17 1d2dA4 LYS 41 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.89 1d2dA4 GLU 42 H -1.41 -0.19 -0.38 -0.55 8.60 6.08 1d2dA4 GLU 42 HA -0.22 0.25 0.55 -0.75 4.29 4.11 1d2dA4 GLU 42 HB2 -0.52 -0.23 0.17 -0.04 2.09 1.47 1d2dA4 GLU 42 HB3 -0.15 0.07 0.04 -0.04 1.99 1.91 1d2dA4 GLU 42 HG2 -0.15 0.13 0.07 -0.04 2.34 2.35 1d2dA4 GLU 42 HG3 -0.58 -0.05 -0.00 -0.04 2.34 1.66 1d2dA4 LYS 43 H -0.18 -0.08 0.05 -0.55 8.42 7.65 1d2dA4 LYS 43 HA -0.04 0.16 0.34 -0.75 4.32 4.03 1d2dA4 LYS 43 HB2 0.00 0.02 0.20 -0.04 1.87 2.05 1d2dA4 LYS 43 HB3 -0.03 0.24 -0.01 -0.04 1.79 1.95 1d2dA4 LYS 43 HG2 -0.03 -0.11 -0.28 -0.04 1.46 1.00 1d2dA4 LYS 43 HG3 0.03 0.01 -0.08 -0.04 1.46 1.38 1d2dA4 LYS 43 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1d2dA4 LYS 43 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 1d2dA4 LYS 43 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1d2dA4 LYS 43 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1d2dA4 THR 44 H 0.05 -0.14 0.01 -0.55 8.28 7.65 1d2dA4 THR 44 HA 0.11 0.33 0.89 -0.75 4.39 4.97 1d2dA4 THR 44 HB 0.59 -0.25 0.21 -0.04 4.32 4.82 1d2dA4 THR 44 HG23 0.31 0.01 -0.03 -0.04 1.22 1.47 1d2dA4 GLY 45 H 0.41 -0.10 0.16 -0.55 8.43 8.36 1d2dA4 GLY 45 HA2 -0.11 0.33 0.84 -0.51 4.01 4.56 1d2dA4 GLY 45 HA3 -0.37 -0.05 0.21 -0.51 4.01 3.30 1d2dA4 LYS 46 H 0.15 -0.28 -0.01 -0.55 8.42 7.73 1d2dA4 LYS 46 HA 0.01 -0.14 0.41 -0.75 4.32 3.85 1d2dA4 LYS 46 HB2 -0.01 0.31 0.21 -0.04 1.87 2.34 1d2dA4 LYS 46 HB3 -0.01 0.05 0.02 -0.04 1.79 1.82 1d2dA4 LYS 46 HG2 -0.01 -0.04 -0.56 -0.04 1.46 0.81 1d2dA4 LYS 46 HG3 -0.02 0.07 -0.15 -0.04 1.46 1.32 1d2dA4 LYS 46 HD2 -0.05 -0.13 -0.03 -0.04 1.69 1.44 1d2dA4 LYS 46 HD3 -0.05 -0.23 -0.37 -0.04 1.68 0.99 1d2dA4 LYS 46 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1d2dA4 LYS 46 HE3 -0.06 0.34 -0.11 -0.04 2.99 3.13 1d2dA4 GLU 47 H 0.13 0.02 0.16 -0.55 8.60 8.37 1d2dA4 GLU 47 HA 0.13 0.12 -0.15 -0.75 4.29 3.64 1d2dA4 GLU 47 HB2 0.02 0.30 0.18 -0.04 2.09 2.55 1d2dA4 GLU 47 HB3 0.04 -0.00 0.07 -0.04 1.99 2.05 1d2dA4 GLU 47 HG2 0.03 0.00 -0.04 -0.04 2.34 2.29 1d2dA4 GLU 47 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 1d2dA4 TYR 48 H 0.39 -0.08 0.01 -0.55 8.29 8.07 1d2dA4 TYR 48 HA -0.05 -0.02 0.05 -0.75 4.56 3.79 1d2dA4 TYR 48 HB2 -0.40 -0.14 0.10 -0.04 3.06 2.59 1d2dA4 TYR 48 HB3 -0.34 0.01 -0.11 -0.04 2.98 2.51 1d2dA4 TYR 48 HD2 -0.42 -0.13 -0.33 -0.04 7.15 6.23 1d2dA4 TYR 48 HE2 -0.42 0.11 -0.14 -0.04 6.85 6.36 1d2dA4 VAL 49 H -1.02 0.09 0.01 -0.55 8.24 6.76 1d2dA4 VAL 49 HA -0.07 0.23 0.82 -0.75 4.13 4.36 1d2dA4 VAL 49 HB -0.14 0.12 -0.02 -0.04 2.12 2.05 1d2dA4 VAL 49 HG13 -0.34 -0.01 0.09 -0.04 0.97 0.66 1d2dA4 VAL 49 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.65 1d2dA4 PRO 50 HA 0.09 0.14 0.49 -0.51 4.44 4.65 1d2dA4 PRO 50 HB2 0.12 -0.03 -0.04 -0.04 2.28 2.29 1d2dA4 PRO 50 HB3 0.22 0.02 -0.12 -0.04 2.02 2.10 1d2dA4 PRO 50 HG2 0.06 -0.23 0.04 -0.04 2.03 1.86 1d2dA4 PRO 50 HG3 0.08 0.08 -0.03 -0.04 2.03 2.12 1d2dA4 PRO 50 HD2 0.02 0.14 0.02 -0.04 3.68 3.82 1d2dA4 PRO 50 HD3 0.03 0.57 0.03 -0.04 3.65 4.24 1d2dA4 GLY 51 H 0.04 0.04 -0.09 -0.55 8.43 7.87 1d2dA4 GLY 51 HA2 -0.02 0.13 0.27 -0.51 4.01 3.89 1d2dA4 GLY 51 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1d2dA4 LEU 52 H 0.03 0.05 0.03 -0.55 8.37 7.93 1d2dA4 LEU 52 HA 0.00 0.20 0.61 -0.75 4.35 4.41 1d2dA4 LEU 52 HB2 0.03 -0.13 0.22 -0.04 1.64 1.72 1d2dA4 LEU 52 HB3 0.01 -0.02 0.12 -0.04 1.64 1.71 1d2dA4 LEU 52 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 1d2dA4 LEU 52 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1d2dA4 LEU 52 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 1d2dA4 GLU 53 H 0.05 0.07 0.15 -0.55 8.60 8.32 1d2dA4 GLU 53 HA 0.07 0.05 0.40 -0.75 4.29 4.06 1d2dA4 GLU 53 HB2 0.06 0.06 0.07 -0.04 2.09 2.24 1d2dA4 GLU 53 HB3 0.05 -0.14 -0.12 -0.04 1.99 1.74 1d2dA4 GLU 53 HG2 0.07 0.02 -0.71 -0.04 2.34 1.68 1d2dA4 GLU 53 HG3 0.10 0.16 -0.07 -0.04 2.34 2.49 1d2dA4 HIS 54 H 0.06 -0.19 -0.60 -0.55 8.41 7.13 1d2dA4 HIS 54 HA -0.05 -0.10 0.32 -0.75 4.63 4.05 1d2dA4 HIS 54 HB2 -0.01 -0.12 -0.21 -0.04 3.26 2.88 1d2dA4 HIS 54 HB3 -0.01 0.29 0.45 -0.04 3.20 3.89 1d2dA4 HIS 54 HD2 -0.14 0.01 -0.17 -0.04 6.97 6.63 1d2dA4 HIS 54 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.59 1d2dA4 HIS 55 H -0.18 0.01 0.11 -0.55 8.41 7.81 1d2dA4 HIS 55 HA -0.06 0.25 0.91 -0.75 4.63 4.97 1d2dA4 HIS 55 HB2 -0.05 0.26 0.05 -0.04 3.26 3.48 1d2dA4 HIS 55 HB3 -0.09 -0.09 0.04 -0.04 3.20 3.01 1d2dA4 HIS 55 HD2 -0.01 -0.08 -0.10 -0.04 6.97 6.73 1d2dA4 HIS 55 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 1d2dA4 HIS 56 H -0.77 0.22 0.06 -0.55 8.41 7.37 1d2dA4 HIS 56 HA -0.13 0.22 0.69 -0.75 4.63 4.66 1d2dA4 HIS 56 HB2 -0.22 0.02 0.08 -0.04 3.26 3.10 1d2dA4 HIS 56 HB3 -0.09 0.01 0.05 -0.04 3.20 3.13 1d2dA4 HIS 56 HD2 -0.11 0.05 -0.04 -0.04 6.97 6.82 1d2dA4 HIS 56 HE1 0.21 -0.02 -0.07 -0.04 7.75 7.82