============================================================================= 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 4.481 -8.060 -3.964 -99.200 -91.000 TYR 40 0.840 -1.738 -5.921 -1.627 -99.200 -91.000 TYR 48 0.840 1.652 -6.037 -5.690 -99.200 -91.000 HIS 54 0.900 -2.934 -20.807 -13.349 -99.200 -91.000 HIS 55 0.900 2.908 -17.497 -17.271 -99.200 -91.000 HIS 56 0.900 0.951 -23.749 -14.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2dA3 MET 1 HA 0.18 -0.10 0.19 -0.75 4.52 4.03 1d2dA3 MET 1 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 1d2dA3 MET 1 HB3 0.07 -0.01 -0.04 -0.04 2.03 2.01 1d2dA3 MET 1 HG2 0.08 -0.03 -0.03 -0.04 2.63 2.61 1d2dA3 MET 1 HG3 0.11 -0.02 0.07 -0.04 2.56 2.68 1d2dA3 MET 1 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.05 1d2dA3 VAL 2 H 0.14 0.05 0.05 -0.55 8.24 7.92 1d2dA3 VAL 2 HA 0.02 -0.00 0.35 -0.75 4.13 3.74 1d2dA3 VAL 2 HB 0.02 0.06 -0.54 -0.04 2.12 1.62 1d2dA3 VAL 2 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1d2dA3 VAL 2 HG23 -0.08 -0.02 0.01 -0.04 0.95 0.82 1d2dA3 TYR 3 H -0.37 0.21 0.07 -0.55 8.29 7.65 1d2dA3 TYR 3 HA -0.45 0.12 0.63 -0.75 4.56 4.11 1d2dA3 TYR 3 HB2 -0.86 -0.10 -0.04 -0.04 3.06 2.03 1d2dA3 TYR 3 HB3 -1.69 0.11 -0.17 -0.04 2.98 1.19 1d2dA3 TYR 3 HD2 -0.57 -0.17 -0.19 -0.04 7.15 6.18 1d2dA3 TYR 3 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.70 1d2dA3 ASP 4 H -0.07 0.22 0.06 -0.55 8.40 8.07 1d2dA3 ASP 4 HA -0.17 0.17 0.36 -0.75 4.63 4.24 1d2dA3 ASP 4 HB2 -0.00 -0.05 0.25 -0.04 2.71 2.87 1d2dA3 ASP 4 HB3 -0.04 0.08 0.14 -0.04 2.70 2.84 1d2dA3 LYS 5 H -0.01 0.22 0.12 -0.55 8.42 8.19 1d2dA3 LYS 5 HA -0.02 0.07 0.33 -0.75 4.32 3.94 1d2dA3 LYS 5 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1d2dA3 LYS 5 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 1d2dA3 LYS 5 HG2 0.00 0.04 0.08 -0.04 1.46 1.54 1d2dA3 LYS 5 HG3 0.01 -0.05 0.14 -0.04 1.46 1.52 1d2dA3 LYS 5 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1d2dA3 LYS 5 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1d2dA3 LYS 5 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1d2dA3 LYS 5 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1d2dA3 ILE 6 H 0.01 0.05 -0.41 -0.55 8.25 7.35 1d2dA3 ILE 6 HA 0.06 0.09 0.29 -0.75 4.18 3.86 1d2dA3 ILE 6 HB 0.07 0.03 -0.09 -0.04 1.89 1.86 1d2dA3 ILE 6 HG12 0.04 -0.00 -0.22 -0.04 1.49 1.27 1d2dA3 ILE 6 HG13 0.26 0.02 -0.50 -0.04 1.21 0.94 1d2dA3 ILE 6 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 1d2dA3 ILE 6 HD13 0.07 0.02 0.00 -0.04 0.88 0.93 1d2dA3 ALA 7 H -0.09 0.28 -0.27 -0.55 8.40 7.76 1d2dA3 ALA 7 HA 0.05 -0.01 0.48 -0.75 4.34 4.10 1d2dA3 ALA 7 HB3 -1.07 0.01 0.18 -0.04 1.41 0.50 1d2dA3 ALA 8 H -0.13 0.79 -0.06 -0.55 8.40 8.45 1d2dA3 ALA 8 HA -0.08 0.02 0.28 -0.75 4.34 3.81 1d2dA3 ALA 8 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 1d2dA3 GLN 9 H -0.01 0.45 -0.04 -0.55 8.47 8.32 1d2dA3 GLN 9 HA -0.01 0.12 0.67 -0.75 4.36 4.39 1d2dA3 GLN 9 HB2 0.00 -0.03 0.09 -0.04 2.15 2.18 1d2dA3 GLN 9 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1d2dA3 GLN 9 HG2 0.01 -0.01 0.00 -0.04 2.40 2.37 1d2dA3 GLN 9 HG3 0.01 0.14 0.07 -0.04 2.39 2.56 1d2dA3 GLN 9 HE21 0.03 0.12 -0.09 -0.04 6.97 6.99 1d2dA3 GLN 9 HE22 0.03 0.07 -0.02 -0.04 7.69 7.72 1d2dA3 GLY 10 H 0.01 0.32 -0.33 -0.55 8.43 7.88 1d2dA3 GLY 10 HA2 0.03 -0.06 0.45 -0.51 4.01 3.92 1d2dA3 GLY 10 HA3 0.06 0.14 0.38 -0.51 4.01 4.07 1d2dA3 GLU 11 H -0.01 0.80 -0.09 -0.55 8.60 8.76 1d2dA3 GLU 11 HA 0.00 0.01 0.41 -0.75 4.29 3.96 1d2dA3 GLU 11 HB2 -0.02 -0.04 0.03 -0.04 2.09 2.02 1d2dA3 GLU 11 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1d2dA3 GLU 11 HG2 -0.04 0.39 0.13 -0.04 2.34 2.78 1d2dA3 GLU 11 HG3 -0.03 -0.05 -0.16 -0.04 2.34 2.07 1d2dA3 VAL 12 H -0.01 0.21 -0.45 -0.55 8.24 7.44 1d2dA3 VAL 12 HA -0.01 0.04 0.37 -0.75 4.13 3.78 1d2dA3 VAL 12 HB -0.00 0.26 0.28 -0.04 2.12 2.62 1d2dA3 VAL 12 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1d2dA3 VAL 12 HG23 -0.01 0.09 0.13 -0.04 0.95 1.11 1d2dA3 VAL 13 H 0.00 0.49 -0.10 -0.55 8.24 8.08 1d2dA3 VAL 13 HA -0.00 -0.01 0.40 -0.75 4.13 3.77 1d2dA3 VAL 13 HB 0.00 0.13 0.20 -0.04 2.12 2.42 1d2dA3 VAL 13 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1d2dA3 VAL 13 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.83 1d2dA3 ARG 14 H 0.00 0.40 -0.18 -0.55 8.46 8.12 1d2dA3 ARG 14 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 1d2dA3 ARG 14 HB2 0.00 0.06 0.22 -0.04 1.90 2.14 1d2dA3 ARG 14 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.75 1d2dA3 ARG 14 HG2 0.00 -0.00 0.04 -0.04 1.67 1.67 1d2dA3 ARG 14 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 1d2dA3 ARG 14 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1d2dA3 ARG 14 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.18 1d2dA3 LYS 15 H -0.01 0.73 -0.22 -0.55 8.42 8.37 1d2dA3 LYS 15 HA -0.01 0.04 0.50 -0.75 4.32 4.10 1d2dA3 LYS 15 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1d2dA3 LYS 15 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1d2dA3 LYS 15 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1d2dA3 LYS 15 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1d2dA3 LYS 15 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1d2dA3 LYS 15 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1d2dA3 LYS 15 HE2 -0.01 0.04 -0.13 -0.04 2.99 2.85 1d2dA3 LYS 15 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.78 1d2dA3 LEU 16 H -0.00 0.46 -0.12 -0.55 8.37 8.16 1d2dA3 LEU 16 HA -0.00 0.06 0.30 -0.75 4.35 3.96 1d2dA3 LEU 16 HB2 -0.00 0.03 0.26 -0.04 1.64 1.89 1d2dA3 LEU 16 HB3 -0.00 -0.09 -0.04 -0.04 1.64 1.47 1d2dA3 LEU 16 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 1d2dA3 LEU 16 HD13 -0.00 0.03 -0.05 -0.04 0.93 0.87 1d2dA3 LEU 16 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1d2dA3 LYS 17 H -0.00 0.70 -0.00 -0.55 8.42 8.56 1d2dA3 LYS 17 HA -0.00 -0.13 0.40 -0.75 4.32 3.84 1d2dA3 LYS 17 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1d2dA3 LYS 17 HB3 -0.01 -0.08 0.08 -0.04 1.79 1.74 1d2dA3 LYS 17 HG2 -0.01 -0.10 -0.00 -0.04 1.46 1.30 1d2dA3 LYS 17 HG3 -0.01 0.20 0.08 -0.04 1.46 1.69 1d2dA3 LYS 17 HD2 -0.01 0.05 -0.64 -0.04 1.69 1.05 1d2dA3 LYS 17 HD3 -0.01 -0.07 -0.09 -0.04 1.68 1.46 1d2dA3 LYS 17 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1d2dA3 LYS 17 HE3 -0.01 0.21 0.04 -0.04 2.99 3.19 1d2dA3 ALA 18 H -0.01 0.26 -0.62 -0.55 8.40 7.48 1d2dA3 ALA 18 HA -0.01 -0.00 0.45 -0.75 4.34 4.03 1d2dA3 ALA 18 HB3 -0.01 0.06 0.16 -0.04 1.41 1.58 1d2dA3 GLU 19 H -0.00 0.70 -0.04 -0.55 8.60 8.71 1d2dA3 GLU 19 HA -0.00 0.05 0.63 -0.75 4.29 4.21 1d2dA3 GLU 19 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1d2dA3 GLU 19 HB3 -0.00 -0.06 0.17 -0.04 1.99 2.06 1d2dA3 GLU 19 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1d2dA3 GLU 19 HG3 -0.00 0.07 0.03 -0.04 2.34 2.39 1d2dA3 LYS 20 H -0.00 0.12 -0.94 -0.55 8.42 7.04 1d2dA3 LYS 20 HA -0.00 -0.05 0.39 -0.75 4.32 3.90 1d2dA3 LYS 20 HB2 -0.00 0.27 0.32 -0.04 1.87 2.42 1d2dA3 LYS 20 HB3 0.00 -0.11 0.06 -0.04 1.79 1.70 1d2dA3 LYS 20 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1d2dA3 LYS 20 HG3 -0.00 0.04 -0.38 -0.04 1.46 1.08 1d2dA3 LYS 20 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1d2dA3 LYS 20 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1d2dA3 LYS 20 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1d2dA3 LYS 20 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1d2dA3 ALA 21 H 0.00 0.09 0.05 -0.55 8.40 7.99 1d2dA3 ALA 21 HA 0.00 0.22 0.75 -0.75 4.34 4.55 1d2dA3 ALA 21 HB3 0.00 -0.00 -0.15 -0.04 1.41 1.22 1d2dA3 PRO 22 HA 0.01 0.16 0.56 -0.51 4.44 4.66 1d2dA3 PRO 22 HB2 0.01 -0.15 0.06 -0.04 2.28 2.15 1d2dA3 PRO 22 HB3 0.01 0.14 0.12 -0.04 2.02 2.24 1d2dA3 PRO 22 HG2 0.01 -0.10 0.11 -0.04 2.03 2.00 1d2dA3 PRO 22 HG3 0.00 0.14 0.09 -0.04 2.03 2.22 1d2dA3 PRO 22 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1d2dA3 PRO 22 HD3 0.00 0.25 0.20 -0.04 3.65 4.07 1d2dA3 LYS 23 H 0.01 0.25 0.22 -0.55 8.42 8.35 1d2dA3 LYS 23 HA 0.02 0.11 0.43 -0.75 4.32 4.12 1d2dA3 LYS 23 HB2 0.03 0.03 0.07 -0.04 1.87 1.96 1d2dA3 LYS 23 HB3 0.02 0.11 0.16 -0.04 1.79 2.04 1d2dA3 LYS 23 HG2 0.01 -0.04 0.18 -0.04 1.46 1.57 1d2dA3 LYS 23 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 1d2dA3 LYS 23 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 1d2dA3 LYS 23 HD3 0.01 0.05 0.05 -0.04 1.68 1.76 1d2dA3 LYS 23 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1d2dA3 LYS 23 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1d2dA3 ALA 24 H 0.01 0.10 -0.20 -0.55 8.40 7.77 1d2dA3 ALA 24 HA 0.02 0.09 0.34 -0.75 4.34 4.03 1d2dA3 ALA 24 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1d2dA3 LYS 25 H 0.01 0.25 -0.47 -0.55 8.42 7.66 1d2dA3 LYS 25 HA 0.01 0.11 0.54 -0.75 4.32 4.23 1d2dA3 LYS 25 HB2 0.01 0.17 0.14 -0.04 1.87 2.15 1d2dA3 LYS 25 HB3 0.01 0.01 -0.03 -0.04 1.79 1.73 1d2dA3 LYS 25 HG2 0.01 0.06 0.02 -0.04 1.46 1.50 1d2dA3 LYS 25 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 1d2dA3 LYS 25 HD2 0.01 -0.02 -0.40 -0.04 1.69 1.24 1d2dA3 LYS 25 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 1d2dA3 LYS 25 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1d2dA3 LYS 25 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1d2dA3 VAL 26 H 0.01 0.42 0.01 -0.55 8.24 8.13 1d2dA3 VAL 26 HA -0.00 0.00 0.40 -0.75 4.13 3.78 1d2dA3 VAL 26 HB 0.01 0.04 0.21 -0.04 2.12 2.34 1d2dA3 VAL 26 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 1d2dA3 VAL 26 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.95 1d2dA3 THR 27 H 0.02 0.68 -0.09 -0.55 8.28 8.35 1d2dA3 THR 27 HA -0.01 0.00 0.49 -0.75 4.39 4.12 1d2dA3 THR 27 HB 0.08 0.02 0.08 -0.04 4.32 4.47 1d2dA3 THR 27 HG23 0.04 0.05 -0.02 -0.04 1.22 1.25 1d2dA3 GLU 28 H 0.02 0.29 -0.45 -0.55 8.60 7.92 1d2dA3 GLU 28 HA 0.03 -0.01 0.43 -0.75 4.29 3.99 1d2dA3 GLU 28 HB2 0.02 0.29 0.39 -0.04 2.09 2.74 1d2dA3 GLU 28 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 1d2dA3 GLU 28 HG2 0.02 -0.02 0.10 -0.04 2.34 2.40 1d2dA3 GLU 28 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1d2dA3 ALA 29 H 0.01 0.57 -0.23 -0.55 8.40 8.20 1d2dA3 ALA 29 HA 0.02 0.01 0.49 -0.75 4.34 4.10 1d2dA3 ALA 29 HB3 0.01 0.05 0.15 -0.04 1.41 1.57 1d2dA3 VAL 30 H 0.00 0.47 -0.07 -0.55 8.24 8.10 1d2dA3 VAL 30 HA 0.01 -0.19 0.47 -0.75 4.13 3.66 1d2dA3 VAL 30 HB -0.02 0.18 0.36 -0.04 2.12 2.60 1d2dA3 VAL 30 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1d2dA3 VAL 30 HG23 -0.14 -0.02 0.10 -0.04 0.95 0.85 1d2dA3 GLU 31 H 0.04 0.61 -0.17 -0.55 8.60 8.54 1d2dA3 GLU 31 HA 0.07 0.04 0.45 -0.75 4.29 4.10 1d2dA3 GLU 31 HB2 0.05 -0.02 0.02 -0.04 2.09 2.10 1d2dA3 GLU 31 HB3 0.07 0.01 0.09 -0.04 1.99 2.12 1d2dA3 GLU 31 HG2 0.04 0.18 0.21 -0.04 2.34 2.72 1d2dA3 GLU 31 HG3 0.04 -0.02 0.12 -0.04 2.34 2.44 1d2dA3 CYS 32 H 0.04 0.48 -0.07 -0.55 8.50 8.40 1d2dA3 CYS 32 HA 0.03 0.00 0.40 -0.75 4.58 4.27 1d2dA3 CYS 32 HB2 0.03 0.04 0.07 -0.04 2.97 3.06 1d2dA3 CYS 32 HB3 0.03 -0.06 0.07 -0.04 2.97 2.97 1d2dA3 LEU 33 H 0.04 0.66 -0.27 -0.55 8.37 8.25 1d2dA3 LEU 33 HA 0.06 -0.03 0.44 -0.75 4.35 4.07 1d2dA3 LEU 33 HB2 0.05 0.19 0.29 -0.04 1.64 2.13 1d2dA3 LEU 33 HB3 0.05 -0.03 0.08 -0.04 1.64 1.71 1d2dA3 LEU 33 HG 0.04 0.27 0.11 -0.04 1.64 2.02 1d2dA3 LEU 33 HD13 0.03 -0.06 0.06 -0.04 0.93 0.92 1d2dA3 LEU 33 HD23 0.08 -0.04 0.10 -0.04 0.89 0.99 1d2dA3 LEU 34 H 0.05 0.46 -0.03 -0.55 8.37 8.31 1d2dA3 LEU 34 HA 0.04 0.06 0.34 -0.75 4.35 4.04 1d2dA3 LEU 34 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 1d2dA3 LEU 34 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 1d2dA3 LEU 34 HG 0.02 -0.02 -0.08 -0.04 1.64 1.53 1d2dA3 LEU 34 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1d2dA3 LEU 34 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1d2dA3 SER 35 H 0.04 0.76 -0.06 -0.55 8.46 8.65 1d2dA3 SER 35 HA 0.04 0.04 0.36 -0.75 4.49 4.17 1d2dA3 SER 35 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1d2dA3 SER 35 HB3 0.04 0.00 0.17 -0.04 3.93 4.10 1d2dA3 LEU 36 H 0.05 0.78 0.04 -0.55 8.37 8.70 1d2dA3 LEU 36 HA 0.07 -0.01 0.34 -0.75 4.35 3.99 1d2dA3 LEU 36 HB2 0.05 0.24 0.12 -0.04 1.64 2.01 1d2dA3 LEU 36 HB3 0.07 -0.03 0.04 -0.04 1.64 1.67 1d2dA3 LEU 36 HG 0.04 -0.16 -0.26 -0.04 1.64 1.22 1d2dA3 LEU 36 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1d2dA3 LEU 36 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1d2dA3 LYS 37 H 0.07 0.84 -0.25 -0.55 8.42 8.53 1d2dA3 LYS 37 HA 0.16 -0.22 0.39 -0.75 4.32 3.90 1d2dA3 LYS 37 HB2 0.06 0.34 0.21 -0.04 1.87 2.43 1d2dA3 LYS 37 HB3 0.08 -0.12 -0.06 -0.04 1.79 1.65 1d2dA3 LYS 37 HG2 0.07 -0.02 -0.17 -0.04 1.46 1.30 1d2dA3 LYS 37 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 1d2dA3 LYS 37 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1d2dA3 LYS 37 HD3 0.04 -0.16 -0.29 -0.04 1.68 1.23 1d2dA3 LYS 37 HE2 0.03 -0.10 -0.16 -0.04 2.99 2.73 1d2dA3 LYS 37 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1d2dA3 ALA 38 H 0.07 0.56 -0.09 -0.55 8.40 8.38 1d2dA3 ALA 38 HA 0.06 -0.02 0.40 -0.75 4.34 4.02 1d2dA3 ALA 38 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1d2dA3 GLU 39 H 0.08 0.35 -0.30 -0.55 8.60 8.18 1d2dA3 GLU 39 HA 0.04 0.06 0.49 -0.75 4.29 4.14 1d2dA3 GLU 39 HB2 0.09 -0.01 0.13 -0.04 2.09 2.26 1d2dA3 GLU 39 HB3 0.05 -0.06 0.06 -0.04 1.99 2.01 1d2dA3 GLU 39 HG2 0.05 0.33 -0.05 -0.04 2.34 2.64 1d2dA3 GLU 39 HG3 0.04 -0.10 -0.06 -0.04 2.34 2.18 1d2dA3 TYR 40 H 0.21 0.66 -0.05 -0.55 8.29 8.55 1d2dA3 TYR 40 HA 0.04 -0.01 0.45 -0.75 4.56 4.29 1d2dA3 TYR 40 HB2 0.07 -0.05 0.13 -0.04 3.06 3.17 1d2dA3 TYR 40 HB3 0.08 0.07 0.41 -0.04 2.98 3.50 1d2dA3 TYR 40 HD2 0.10 -0.09 0.13 -0.04 7.15 7.26 1d2dA3 TYR 40 HE2 0.21 -0.07 0.08 -0.04 6.85 7.03 1d2dA3 LYS 41 H 0.27 0.12 0.23 -0.55 8.42 8.48 1d2dA3 LYS 41 HA -0.06 -0.30 0.41 -0.75 4.32 3.61 1d2dA3 LYS 41 HB2 -0.03 0.04 0.18 -0.04 1.87 2.02 1d2dA3 LYS 41 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 1d2dA3 LYS 41 HG2 -0.00 0.06 -1.01 -0.04 1.46 0.47 1d2dA3 LYS 41 HG3 -0.06 0.09 -0.06 -0.04 1.46 1.38 1d2dA3 LYS 41 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 1d2dA3 LYS 41 HD3 0.01 0.02 0.06 -0.04 1.68 1.73 1d2dA3 LYS 41 HE2 0.00 0.16 0.04 -0.04 2.99 3.16 1d2dA3 LYS 41 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.88 1d2dA3 GLU 42 H -1.32 -0.17 -0.44 -0.55 8.60 6.12 1d2dA3 GLU 42 HA -0.23 0.22 0.52 -0.75 4.29 4.05 1d2dA3 GLU 42 HB2 -0.59 -0.19 0.15 -0.04 2.09 1.41 1d2dA3 GLU 42 HB3 -0.17 0.08 0.03 -0.04 1.99 1.89 1d2dA3 GLU 42 HG2 -0.19 0.14 0.08 -0.04 2.34 2.34 1d2dA3 GLU 42 HG3 -0.64 -0.13 0.02 -0.04 2.34 1.55 1d2dA3 LYS 43 H -0.21 -0.05 0.02 -0.55 8.42 7.62 1d2dA3 LYS 43 HA -0.04 0.12 0.31 -0.75 4.32 3.96 1d2dA3 LYS 43 HB2 -0.01 -0.00 0.20 -0.04 1.87 2.02 1d2dA3 LYS 43 HB3 -0.04 0.23 0.04 -0.04 1.79 1.98 1d2dA3 LYS 43 HG2 -0.05 -0.12 -0.34 -0.04 1.46 0.91 1d2dA3 LYS 43 HG3 0.01 0.07 -0.09 -0.04 1.46 1.41 1d2dA3 LYS 43 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1d2dA3 LYS 43 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1d2dA3 LYS 43 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 1d2dA3 LYS 43 HE3 0.00 0.01 0.06 -0.04 2.99 3.02 1d2dA3 THR 44 H 0.04 -0.16 -0.00 -0.55 8.28 7.60 1d2dA3 THR 44 HA 0.10 0.30 0.87 -0.75 4.39 4.91 1d2dA3 THR 44 HB 0.53 -0.27 0.12 -0.04 4.32 4.66 1d2dA3 THR 44 HG23 0.25 -0.01 -0.06 -0.04 1.22 1.36 1d2dA3 GLY 45 H 0.45 -0.07 0.13 -0.55 8.43 8.39 1d2dA3 GLY 45 HA2 -0.05 0.32 0.83 -0.51 4.01 4.60 1d2dA3 GLY 45 HA3 -0.19 -0.06 0.20 -0.51 4.01 3.44 1d2dA3 LYS 46 H 0.18 -0.27 -0.03 -0.55 8.42 7.74 1d2dA3 LYS 46 HA 0.04 -0.13 0.37 -0.75 4.32 3.85 1d2dA3 LYS 46 HB2 0.00 0.30 0.15 -0.04 1.87 2.29 1d2dA3 LYS 46 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 1d2dA3 LYS 46 HG2 0.01 -0.04 -0.57 -0.04 1.46 0.81 1d2dA3 LYS 46 HG3 -0.01 0.07 -0.16 -0.04 1.46 1.32 1d2dA3 LYS 46 HD2 -0.03 -0.11 -0.06 -0.04 1.69 1.44 1d2dA3 LYS 46 HD3 -0.04 -0.22 -0.36 -0.04 1.68 1.02 1d2dA3 LYS 46 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1d2dA3 LYS 46 HE3 -0.05 0.31 -0.11 -0.04 2.99 3.10 1d2dA3 GLU 47 H 0.14 0.02 0.14 -0.55 8.60 8.36 1d2dA3 GLU 47 HA 0.14 0.04 0.07 -0.75 4.29 3.78 1d2dA3 GLU 47 HB2 0.02 0.31 0.12 -0.04 2.09 2.50 1d2dA3 GLU 47 HB3 0.03 0.01 0.12 -0.04 1.99 2.10 1d2dA3 GLU 47 HG2 0.03 0.01 -0.04 -0.04 2.34 2.29 1d2dA3 GLU 47 HG3 0.06 0.01 -0.16 -0.04 2.34 2.20 1d2dA3 TYR 48 H 0.38 -0.09 0.01 -0.55 8.29 8.05 1d2dA3 TYR 48 HA -0.05 -0.02 0.04 -0.75 4.56 3.77 1d2dA3 TYR 48 HB2 -0.47 -0.11 0.08 -0.04 3.06 2.52 1d2dA3 TYR 48 HB3 -0.38 0.01 -0.14 -0.04 2.98 2.42 1d2dA3 TYR 48 HD2 -0.50 -0.12 -0.33 -0.04 7.15 6.15 1d2dA3 TYR 48 HE2 -0.46 0.12 -0.10 -0.04 6.85 6.38 1d2dA3 VAL 49 H -1.42 0.07 0.00 -0.55 8.24 6.34 1d2dA3 VAL 49 HA -0.15 0.25 0.80 -0.75 4.13 4.28 1d2dA3 VAL 49 HB -0.41 -0.06 0.15 -0.04 2.12 1.77 1d2dA3 VAL 49 HG13 -0.10 0.01 -0.16 -0.04 0.97 0.68 1d2dA3 VAL 49 HG23 -0.22 0.02 -0.07 -0.04 0.95 0.64 1d2dA3 PRO 50 HA 0.02 0.08 0.36 -0.51 4.44 4.39 1d2dA3 PRO 50 HB2 0.12 -0.03 -0.02 -0.04 2.28 2.31 1d2dA3 PRO 50 HB3 0.17 -0.01 -0.12 -0.04 2.02 2.02 1d2dA3 PRO 50 HG2 0.04 -0.22 0.03 -0.04 2.03 1.83 1d2dA3 PRO 50 HG3 0.06 0.06 -0.02 -0.04 2.03 2.08 1d2dA3 PRO 50 HD2 -0.02 0.18 0.05 -0.04 3.68 3.86 1d2dA3 PRO 50 HD3 -0.01 0.47 -0.22 -0.04 3.65 3.85 1d2dA3 GLY 51 H 0.03 0.04 -0.14 -0.55 8.43 7.82 1d2dA3 GLY 51 HA2 0.01 0.16 0.32 -0.51 4.01 3.99 1d2dA3 GLY 51 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 1d2dA3 LEU 52 H 0.02 0.05 0.05 -0.55 8.37 7.94 1d2dA3 LEU 52 HA -0.01 0.23 0.57 -0.75 4.35 4.39 1d2dA3 LEU 52 HB2 0.01 -0.17 0.22 -0.04 1.64 1.66 1d2dA3 LEU 52 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 1d2dA3 LEU 52 HG -0.00 -0.03 0.02 -0.04 1.64 1.59 1d2dA3 LEU 52 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1d2dA3 LEU 52 HD23 -0.05 0.05 -0.05 -0.04 0.89 0.80 1d2dA3 GLU 53 H 0.03 0.04 0.14 -0.55 8.60 8.26 1d2dA3 GLU 53 HA 0.06 0.01 0.33 -0.75 4.29 3.93 1d2dA3 GLU 53 HB2 0.03 -0.18 -0.24 -0.04 2.09 1.66 1d2dA3 GLU 53 HB3 0.05 0.32 -0.11 -0.04 1.99 2.21 1d2dA3 GLU 53 HG2 0.05 0.03 0.16 -0.04 2.34 2.54 1d2dA3 GLU 53 HG3 0.03 -0.05 0.00 -0.04 2.34 2.29 1d2dA3 HIS 54 H 0.04 -0.12 -0.15 -0.55 8.41 7.64 1d2dA3 HIS 54 HA -0.07 -0.10 0.26 -0.75 4.63 3.97 1d2dA3 HIS 54 HB2 0.01 -0.08 -0.19 -0.04 3.26 2.96 1d2dA3 HIS 54 HB3 0.00 0.35 0.36 -0.04 3.20 3.87 1d2dA3 HIS 54 HD2 0.09 -0.04 -0.05 -0.04 6.97 6.92 1d2dA3 HIS 54 HE1 0.07 -0.01 -0.05 -0.04 7.75 7.72 1d2dA3 HIS 55 H -0.34 0.05 0.00 -0.55 8.41 7.58 1d2dA3 HIS 55 HA -0.16 0.13 0.68 -0.75 4.63 4.53 1d2dA3 HIS 55 HB2 -0.08 0.30 -0.28 -0.04 3.26 3.17 1d2dA3 HIS 55 HB3 -0.12 -0.10 -0.00 -0.04 3.20 2.93 1d2dA3 HIS 55 HD2 -0.01 0.08 -0.00 -0.04 6.97 7.00 1d2dA3 HIS 55 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 1d2dA3 HIS 56 H -0.07 0.19 0.01 -0.55 8.41 8.01 1d2dA3 HIS 56 HA 0.02 0.23 0.75 -0.75 4.63 4.88 1d2dA3 HIS 56 HB2 -0.06 0.04 0.04 -0.04 3.26 3.25 1d2dA3 HIS 56 HB3 -0.03 0.02 0.04 -0.04 3.20 3.20 1d2dA3 HIS 56 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1d2dA3 HIS 56 HE1 -0.77 0.03 -0.14 -0.04 7.75 6.83