============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 18 1.000 -7.350 3.513 1.906 -99.200 -91.000 TYR 22 0.840 -5.334 12.264 7.904 -99.200 -91.000 TYR 25 0.840 -2.888 3.304 16.973 -99.200 -91.000 TYR 28 0.840 -6.026 -4.538 11.278 -99.200 -91.000 HIS 32 0.900 5.305 -13.642 15.043 -99.200 -91.000 PHE 36 1.000 9.664 -3.782 19.936 -99.200 -91.000 PHE 39 1.000 2.913 -3.359 8.246 -99.200 -91.000 HIS 48 0.900 4.874 -7.270 9.783 -99.200 -91.000 TYR 49 0.840 1.248 -10.822 10.751 -99.200 -91.000 HIS 53 0.900 6.898 -12.582 11.914 -99.200 -91.000 PHE 60 1.000 -10.431 -13.237 14.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA8 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.64 1x3cA8 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.65 1x3cA8 SER 2 H -0.00 0.21 0.15 -0.55 8.46 8.27 1x3cA8 SER 2 HA -0.00 0.11 0.70 -0.75 4.49 4.55 1x3cA8 SER 2 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 1x3cA8 SER 2 HB3 -0.00 0.08 -0.22 -0.04 3.93 3.75 1x3cA8 SER 3 H -0.00 0.24 0.20 -0.55 8.46 8.34 1x3cA8 SER 3 HA -0.00 0.18 0.71 -0.75 4.49 4.63 1x3cA8 SER 3 HB2 -0.00 0.04 -0.23 -0.04 3.95 3.72 1x3cA8 SER 3 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 1x3cA8 GLY 4 H -0.00 0.15 0.17 -0.55 8.43 8.20 1x3cA8 GLY 4 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 1x3cA8 GLY 4 HA3 -0.00 0.23 0.91 -0.51 4.01 4.64 1x3cA8 SER 5 H -0.00 0.22 0.12 -0.55 8.46 8.25 1x3cA8 SER 5 HA -0.00 0.14 0.74 -0.75 4.49 4.62 1x3cA8 SER 5 HB2 -0.00 0.08 -0.10 -0.04 3.95 3.88 1x3cA8 SER 5 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 1x3cA8 SER 6 H -0.00 0.32 0.17 -0.55 8.46 8.39 1x3cA8 SER 6 HA -0.00 0.08 0.45 -0.75 4.49 4.26 1x3cA8 SER 6 HB2 -0.01 0.08 -0.38 -0.04 3.95 3.60 1x3cA8 SER 6 HB3 -0.01 -0.00 -0.16 -0.04 3.93 3.72 1x3cA8 GLY 7 H -0.01 0.18 0.07 -0.55 8.43 8.12 1x3cA8 GLY 7 HA2 -0.00 0.18 0.75 -0.51 4.01 4.42 1x3cA8 GLY 7 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1x3cA8 ARG 8 H -0.01 0.37 -0.07 -0.55 8.46 8.21 1x3cA8 ARG 8 HA -0.01 0.17 0.93 -0.75 4.34 4.67 1x3cA8 ARG 8 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 1x3cA8 ARG 8 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.72 1x3cA8 ARG 8 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 1x3cA8 ARG 8 HG3 -0.01 -0.04 -0.34 -0.04 1.67 1.25 1x3cA8 ARG 8 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1x3cA8 ARG 8 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1x3cA8 LYS 9 H -0.01 0.27 0.07 -0.55 8.42 8.20 1x3cA8 LYS 9 HA -0.01 0.12 0.69 -0.75 4.32 4.37 1x3cA8 LYS 9 HB2 -0.00 0.06 -0.20 -0.04 1.87 1.69 1x3cA8 LYS 9 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.67 1x3cA8 LYS 9 HG2 -0.00 0.03 -0.33 -0.04 1.46 1.12 1x3cA8 LYS 9 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1x3cA8 LYS 9 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1x3cA8 LYS 9 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.50 1x3cA8 LYS 9 HE2 -0.00 -0.01 -0.18 -0.04 2.99 2.76 1x3cA8 LYS 9 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 1x3cA8 LYS 10 H -0.00 0.22 0.14 -0.55 8.42 8.22 1x3cA8 LYS 10 HA -0.00 0.19 0.94 -0.75 4.32 4.69 1x3cA8 LYS 10 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.85 1x3cA8 LYS 10 HB3 -0.00 0.09 0.05 -0.04 1.79 1.89 1x3cA8 LYS 10 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1x3cA8 LYS 10 HG3 -0.01 0.10 -0.09 -0.04 1.46 1.42 1x3cA8 LYS 10 HD2 -0.01 -0.20 -0.42 -0.04 1.69 1.02 1x3cA8 LYS 10 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.55 1x3cA8 LYS 10 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 1x3cA8 LYS 10 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.89 1x3cA8 PRO 11 HA 0.00 0.09 0.40 -0.51 4.44 4.42 1x3cA8 PRO 11 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 1x3cA8 PRO 11 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1x3cA8 PRO 11 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 1x3cA8 PRO 11 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1x3cA8 PRO 11 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1x3cA8 PRO 11 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 1x3cA8 VAL 12 H 0.00 0.20 0.14 -0.55 8.24 8.04 1x3cA8 VAL 12 HA 0.01 0.02 0.51 -0.75 4.13 3.91 1x3cA8 VAL 12 HB 0.00 0.17 -0.07 -0.04 2.12 2.17 1x3cA8 VAL 12 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1x3cA8 VAL 12 HG23 0.01 -0.03 0.02 -0.04 0.95 0.90 1x3cA8 SER 13 H 0.01 0.12 0.13 -0.55 8.46 8.17 1x3cA8 SER 13 HA 0.01 0.12 0.70 -0.75 4.49 4.56 1x3cA8 SER 13 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 1x3cA8 SER 13 HB3 0.01 -0.08 0.05 -0.04 3.93 3.88 1x3cA8 GLN 14 H 0.00 0.05 0.19 -0.55 8.47 8.17 1x3cA8 GLN 14 HA -0.00 0.18 0.65 -0.75 4.36 4.43 1x3cA8 GLN 14 HB2 -0.00 0.02 0.03 -0.04 2.15 2.16 1x3cA8 GLN 14 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1x3cA8 GLN 14 HG2 0.00 -0.11 0.19 -0.04 2.40 2.45 1x3cA8 GLN 14 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 1x3cA8 GLN 14 HE21 0.00 -0.02 0.07 -0.04 6.97 6.98 1x3cA8 GLN 14 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1x3cA8 SER 15 H 0.01 -0.07 0.07 -0.55 8.46 7.92 1x3cA8 SER 15 HA 0.00 0.05 0.35 -0.75 4.49 4.14 1x3cA8 SER 15 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1x3cA8 SER 15 HB3 0.02 0.01 -0.11 -0.04 3.93 3.81 1x3cA8 LEU 16 H 0.02 0.15 0.15 -0.55 8.37 8.14 1x3cA8 LEU 16 HA 0.04 0.17 0.89 -0.75 4.35 4.69 1x3cA8 LEU 16 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 1x3cA8 LEU 16 HB3 0.01 -0.14 0.05 -0.04 1.64 1.52 1x3cA8 LEU 16 HG -0.15 -0.00 0.02 -0.04 1.64 1.47 1x3cA8 LEU 16 HD13 -0.09 -0.01 0.04 -0.04 0.93 0.83 1x3cA8 LEU 16 HD23 -0.03 0.04 -0.17 -0.04 0.89 0.69 1x3cA8 GLU 17 H 0.12 0.17 0.13 -0.55 8.60 8.47 1x3cA8 GLU 17 HA 0.07 0.09 0.28 -0.75 4.29 3.98 1x3cA8 GLU 17 HB2 0.06 0.03 0.07 -0.04 2.09 2.21 1x3cA8 GLU 17 HB3 0.08 0.02 0.12 -0.04 1.99 2.16 1x3cA8 GLU 17 HG2 0.22 -0.08 0.10 -0.04 2.34 2.54 1x3cA8 GLU 17 HG3 0.08 0.04 -0.15 -0.04 2.34 2.27 1x3cA8 PHE 18 H 0.44 -0.10 -0.49 -0.55 8.34 7.64 1x3cA8 PHE 18 HA -0.02 -0.01 0.34 -0.75 4.62 4.18 1x3cA8 PHE 18 HB2 -0.01 -0.05 0.03 -0.04 3.15 3.08 1x3cA8 PHE 18 HB3 -0.02 0.11 -0.03 -0.04 3.06 3.08 1x3cA8 PHE 18 HD2 -0.01 0.00 0.02 -0.04 7.28 7.26 1x3cA8 PHE 18 HE2 -0.00 -0.03 0.00 -0.04 7.38 7.31 1x3cA8 PHE 18 HZ 0.00 -0.04 0.01 -0.04 7.32 7.25 1x3cA8 PRO 19 HA 0.00 0.10 0.53 -0.51 4.44 4.56 1x3cA8 PRO 19 HB2 -0.08 -0.02 0.05 -0.04 2.28 2.20 1x3cA8 PRO 19 HB3 -0.03 0.04 0.18 -0.04 2.02 2.17 1x3cA8 PRO 19 HG2 -0.16 -0.04 0.22 -0.04 2.03 2.00 1x3cA8 PRO 19 HG3 -0.09 0.02 0.15 -0.04 2.03 2.07 1x3cA8 PRO 19 HD2 -0.24 0.01 0.25 -0.04 3.68 3.66 1x3cA8 PRO 19 HD3 -0.08 0.21 0.17 -0.04 3.65 3.91 1x3cA8 THR 20 H -0.15 0.15 0.10 -0.55 8.28 7.83 1x3cA8 THR 20 HA -0.08 0.24 0.77 -0.75 4.39 4.57 1x3cA8 THR 20 HB -0.63 -0.15 0.14 -0.04 4.32 3.64 1x3cA8 THR 20 HG23 -0.13 0.02 -0.11 -0.04 1.22 0.96 1x3cA8 ARG 21 H -0.05 0.17 0.08 -0.55 8.46 8.12 1x3cA8 ARG 21 HA 0.11 0.17 0.66 -0.75 4.34 4.53 1x3cA8 ARG 21 HB2 0.12 0.01 0.20 -0.04 1.90 2.20 1x3cA8 ARG 21 HB3 0.09 0.02 0.08 -0.04 1.80 1.95 1x3cA8 ARG 21 HG2 0.31 -0.04 0.04 -0.04 1.67 1.94 1x3cA8 ARG 21 HG3 0.23 0.01 0.04 -0.04 1.67 1.91 1x3cA8 ARG 21 HD2 0.10 0.01 0.03 -0.04 3.22 3.32 1x3cA8 ARG 21 HD3 0.10 0.01 0.04 -0.04 3.22 3.32 1x3cA8 TYR 22 H -0.26 0.26 -0.68 -0.55 8.29 7.06 1x3cA8 TYR 22 HA 0.02 0.08 0.38 -0.75 4.56 4.29 1x3cA8 TYR 22 HB2 0.01 0.00 -0.00 -0.04 3.06 3.03 1x3cA8 TYR 22 HB3 0.02 0.21 -0.06 -0.04 2.98 3.12 1x3cA8 TYR 22 HD2 0.02 0.03 -0.44 -0.04 7.15 6.71 1x3cA8 TYR 22 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 1x3cA8 SER 23 H 0.15 0.18 0.06 -0.55 8.46 8.30 1x3cA8 SER 23 HA -0.03 0.21 0.92 -0.75 4.49 4.83 1x3cA8 SER 23 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1x3cA8 SER 23 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1x3cA8 PRO 24 HA 0.19 0.07 0.41 -0.51 4.44 4.60 1x3cA8 PRO 24 HB2 0.14 0.04 -0.04 -0.04 2.28 2.37 1x3cA8 PRO 24 HB3 0.25 0.01 0.05 -0.04 2.02 2.29 1x3cA8 PRO 24 HG2 0.08 -0.01 0.14 -0.04 2.03 2.20 1x3cA8 PRO 24 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1x3cA8 PRO 24 HD2 -0.03 0.11 0.32 -0.04 3.68 4.05 1x3cA8 PRO 24 HD3 -0.10 0.25 0.06 -0.04 3.65 3.82 1x3cA8 TYR 25 H 0.12 0.19 0.03 -0.55 8.29 8.08 1x3cA8 TYR 25 HA 0.01 0.19 0.61 -0.75 4.56 4.62 1x3cA8 TYR 25 HB2 0.01 0.09 -0.15 -0.04 3.06 2.97 1x3cA8 TYR 25 HB3 0.01 -0.03 -0.10 -0.04 2.98 2.82 1x3cA8 TYR 25 HD2 0.00 0.03 -0.14 -0.04 7.15 7.00 1x3cA8 TYR 25 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.66 1x3cA8 ARG 26 H -1.54 0.17 -0.01 -0.55 8.46 6.52 1x3cA8 ARG 26 HA -0.23 0.21 0.85 -0.75 4.34 4.43 1x3cA8 ARG 26 HB2 -0.47 -0.05 0.03 -0.04 1.90 1.37 1x3cA8 ARG 26 HB3 -0.23 0.11 -0.08 -0.04 1.80 1.56 1x3cA8 ARG 26 HG2 -0.20 0.24 -0.53 -0.04 1.67 1.14 1x3cA8 ARG 26 HG3 -0.13 -0.12 -0.83 -0.04 1.67 0.55 1x3cA8 ARG 26 HD2 -0.19 -0.20 -0.72 -0.04 3.22 2.07 1x3cA8 ARG 26 HD3 -0.17 0.03 -0.17 -0.04 3.22 2.87 1x3cA8 PRO 27 HA 0.19 0.05 0.35 -0.51 4.44 4.52 1x3cA8 PRO 27 HB2 -0.07 0.00 0.06 -0.04 2.28 2.23 1x3cA8 PRO 27 HB3 0.11 -0.01 0.07 -0.04 2.02 2.16 1x3cA8 PRO 27 HG2 0.23 0.09 0.04 -0.04 2.03 2.36 1x3cA8 PRO 27 HG3 0.09 0.00 0.07 -0.04 2.03 2.16 1x3cA8 PRO 27 HD2 0.01 0.15 0.40 -0.04 3.68 4.19 1x3cA8 PRO 27 HD3 0.04 0.16 -0.12 -0.04 3.65 3.69 1x3cA8 TYR 28 H 0.06 0.21 -0.66 -0.55 8.29 7.35 1x3cA8 TYR 28 HA 0.02 0.15 0.93 -0.75 4.56 4.90 1x3cA8 TYR 28 HB2 0.02 0.13 -0.11 -0.04 3.06 3.07 1x3cA8 TYR 28 HB3 0.06 -0.04 -0.13 -0.04 2.98 2.82 1x3cA8 TYR 28 HD2 0.03 0.07 -0.14 -0.04 7.15 7.07 1x3cA8 TYR 28 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 1x3cA8 ARG 29 H 0.05 0.21 0.10 -0.55 8.46 8.28 1x3cA8 ARG 29 HA 0.05 0.17 1.01 -0.75 4.34 4.81 1x3cA8 ARG 29 HB2 0.03 0.03 -0.09 -0.04 1.90 1.84 1x3cA8 ARG 29 HB3 0.04 0.03 -0.06 -0.04 1.80 1.77 1x3cA8 ARG 29 HG2 0.04 -0.10 0.09 -0.04 1.67 1.65 1x3cA8 ARG 29 HG3 0.03 0.01 -0.03 -0.04 1.67 1.64 1x3cA8 ARG 29 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 1x3cA8 ARG 29 HD3 0.04 0.06 -0.06 -0.04 3.22 3.22 1x3cA8 CYS 30 H 0.05 0.26 0.23 -0.55 8.50 8.48 1x3cA8 CYS 30 HA 0.25 0.08 0.51 -0.75 4.58 4.66 1x3cA8 CYS 30 HB2 0.03 0.24 0.22 -0.04 2.97 3.42 1x3cA8 CYS 30 HB3 0.09 -0.11 0.18 -0.04 2.97 3.09 1x3cA8 VAL 31 H 0.31 0.18 0.15 -0.55 8.24 8.33 1x3cA8 VAL 31 HA 0.08 0.17 0.56 -0.75 4.13 4.18 1x3cA8 VAL 31 HB 0.06 0.01 0.19 -0.04 2.12 2.33 1x3cA8 VAL 31 HG13 0.03 0.02 0.02 -0.04 0.97 0.99 1x3cA8 VAL 31 HG23 0.15 0.01 0.05 -0.04 0.95 1.11 1x3cA8 HIS 32 H 0.23 0.01 -0.68 -0.55 8.41 7.42 1x3cA8 HIS 32 HA 0.01 0.20 0.80 -0.75 4.63 4.88 1x3cA8 HIS 32 HB2 0.09 -0.09 0.02 -0.04 3.26 3.25 1x3cA8 HIS 32 HB3 0.10 0.08 -0.19 -0.04 3.20 3.15 1x3cA8 HIS 32 HD2 -0.01 -0.13 -0.32 -0.04 6.97 6.46 1x3cA8 HIS 32 HE1 0.09 0.06 -0.04 -0.04 7.75 7.82 1x3cA8 GLN 33 H -0.04 0.25 0.04 -0.55 8.47 8.18 1x3cA8 GLN 33 HA -0.07 -0.00 0.38 -0.75 4.36 3.92 1x3cA8 GLN 33 HB2 -0.04 0.03 0.13 -0.04 2.15 2.24 1x3cA8 GLN 33 HB3 -0.04 0.03 0.21 -0.04 2.02 2.18 1x3cA8 GLN 33 HG2 -0.05 0.00 -0.06 -0.04 2.40 2.25 1x3cA8 GLN 33 HG3 -0.03 0.00 0.01 -0.04 2.39 2.34 1x3cA8 GLN 33 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1x3cA8 GLN 33 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1x3cA8 GLY 34 H -0.23 0.08 0.41 -0.55 8.43 8.14 1x3cA8 GLY 34 HA2 -0.36 -0.01 0.27 -0.51 4.01 3.40 1x3cA8 GLY 34 HA3 -0.07 0.24 0.90 -0.51 4.01 4.56 1x3cA8 CYS 35 H -0.37 -0.10 0.26 -0.55 8.50 7.74 1x3cA8 CYS 35 HA 0.05 0.29 0.94 -0.75 4.58 5.10 1x3cA8 CYS 35 HB2 0.16 0.07 -0.03 -0.04 2.97 3.12 1x3cA8 CYS 35 HB3 0.08 -0.16 0.14 -0.04 2.97 2.98 1x3cA8 PHE 36 H -0.27 0.00 0.22 -0.55 8.34 7.74 1x3cA8 PHE 36 HA 0.01 0.01 0.34 -0.75 4.62 4.23 1x3cA8 PHE 36 HB2 0.01 0.31 0.08 -0.04 3.15 3.52 1x3cA8 PHE 36 HB3 -0.00 -0.01 0.21 -0.04 3.06 3.22 1x3cA8 PHE 36 HD2 0.02 0.08 -0.13 -0.04 7.28 7.20 1x3cA8 PHE 36 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 1x3cA8 PHE 36 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1x3cA8 ALA 37 H 0.04 0.02 -0.04 -0.55 8.40 7.87 1x3cA8 ALA 37 HA -0.10 0.22 0.93 -0.75 4.34 4.64 1x3cA8 ALA 37 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.27 1x3cA8 ALA 38 H -0.26 0.27 0.13 -0.55 8.40 7.99 1x3cA8 ALA 38 HA -0.02 0.18 1.05 -0.75 4.34 4.80 1x3cA8 ALA 38 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 1x3cA8 PHE 39 H 0.21 0.37 0.17 -0.55 8.34 8.54 1x3cA8 PHE 39 HA -0.09 0.20 0.89 -0.75 4.62 4.87 1x3cA8 PHE 39 HB2 -0.10 0.05 -0.12 -0.04 3.15 2.95 1x3cA8 PHE 39 HB3 -0.09 -0.17 -0.01 -0.04 3.06 2.75 1x3cA8 PHE 39 HD2 -0.18 -0.05 -0.16 -0.04 7.28 6.84 1x3cA8 PHE 39 HE2 -0.64 -0.00 -0.10 -0.04 7.38 6.59 1x3cA8 PHE 39 HZ 0.04 0.01 -0.03 -0.04 7.32 7.29 1x3cA8 THR 40 H 0.09 0.06 0.13 -0.55 8.28 8.00 1x3cA8 THR 40 HA 0.01 0.21 0.87 -0.75 4.39 4.72 1x3cA8 THR 40 HB -0.05 -0.11 0.14 -0.04 4.32 4.25 1x3cA8 THR 40 HG23 -0.09 0.03 0.02 -0.04 1.22 1.15 1x3cA8 ILE 41 H -0.01 0.01 0.12 -0.55 8.25 7.82 1x3cA8 ILE 41 HA -0.11 0.21 0.65 -0.75 4.18 4.18 1x3cA8 ILE 41 HB -0.02 -0.17 0.06 -0.04 1.89 1.72 1x3cA8 ILE 41 HG12 -0.25 0.10 0.01 -0.04 1.49 1.30 1x3cA8 ILE 41 HG13 -0.09 -0.07 0.08 -0.04 1.21 1.09 1x3cA8 ILE 41 HG23 0.01 -0.03 0.09 -0.04 0.93 0.96 1x3cA8 ILE 41 HD13 0.12 0.02 0.03 -0.04 0.88 1.02 1x3cA8 GLN 42 H -0.19 0.20 0.16 -0.55 8.47 8.09 1x3cA8 GLN 42 HA -0.80 0.17 0.36 -0.75 4.36 3.34 1x3cA8 GLN 42 HB2 -0.39 0.09 0.10 -0.04 2.15 1.91 1x3cA8 GLN 42 HB3 -0.14 -0.04 0.13 -0.04 2.02 1.93 1x3cA8 GLN 42 HG2 -0.11 -0.02 -0.20 -0.04 2.40 2.02 1x3cA8 GLN 42 HG3 -0.25 0.03 0.02 -0.04 2.39 2.15 1x3cA8 GLN 42 HE21 0.06 -0.00 -0.02 -0.04 6.97 6.97 1x3cA8 GLN 42 HE22 0.09 0.03 -0.01 -0.04 7.69 7.77 1x3cA8 GLN 43 H -0.09 0.09 -0.06 -0.55 8.47 7.85 1x3cA8 GLN 43 HA -0.06 0.16 0.45 -0.75 4.36 4.16 1x3cA8 GLN 43 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 1x3cA8 GLN 43 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 1x3cA8 GLN 43 HG2 0.00 0.05 -0.04 -0.04 2.40 2.38 1x3cA8 GLN 43 HG3 -0.02 -0.00 -0.39 -0.04 2.39 1.93 1x3cA8 GLN 43 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.86 1x3cA8 GLN 43 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 1x3cA8 ASN 44 H -0.05 0.07 -0.15 -0.55 8.53 7.85 1x3cA8 ASN 44 HA -0.07 0.09 0.31 -0.75 4.76 4.34 1x3cA8 ASN 44 HB2 0.01 -0.08 0.06 -0.04 2.88 2.83 1x3cA8 ASN 44 HB3 0.10 0.06 0.02 -0.04 2.79 2.92 1x3cA8 ASN 44 HD21 0.02 -0.16 0.04 -0.04 7.03 6.90 1x3cA8 ASN 44 HD22 0.06 0.09 0.01 -0.04 7.74 7.85 1x3cA8 LEU 45 H -0.22 0.08 -1.27 -0.55 8.37 6.40 1x3cA8 LEU 45 HA -1.03 0.09 0.63 -0.75 4.35 3.28 1x3cA8 LEU 45 HB2 -0.20 -0.04 -0.09 -0.04 1.64 1.27 1x3cA8 LEU 45 HB3 -0.26 0.18 0.07 -0.04 1.64 1.59 1x3cA8 LEU 45 HG 0.19 -0.02 -0.32 -0.04 1.64 1.46 1x3cA8 LEU 45 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 1x3cA8 LEU 45 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 1x3cA8 ILE 46 H -0.12 0.41 0.07 -0.55 8.25 8.06 1x3cA8 ILE 46 HA 0.11 0.03 0.44 -0.75 4.18 4.00 1x3cA8 ILE 46 HB -0.04 0.13 0.29 -0.04 1.89 2.23 1x3cA8 ILE 46 HG12 -0.01 -0.03 0.08 -0.04 1.49 1.49 1x3cA8 ILE 46 HG13 -0.02 0.04 0.08 -0.04 1.21 1.27 1x3cA8 ILE 46 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1x3cA8 ILE 46 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1x3cA8 LEU 47 H -0.08 0.31 -0.18 -0.55 8.37 7.87 1x3cA8 LEU 47 HA -0.01 0.11 0.42 -0.75 4.35 4.11 1x3cA8 LEU 47 HB2 -0.06 0.06 -0.05 -0.04 1.64 1.54 1x3cA8 LEU 47 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.61 1x3cA8 LEU 47 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1x3cA8 LEU 47 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.86 1x3cA8 LEU 47 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.65 1x3cA8 HIS 48 H -0.21 0.22 -0.37 -0.55 8.41 7.50 1x3cA8 HIS 48 HA -0.13 0.03 0.30 -0.75 4.63 4.08 1x3cA8 HIS 48 HB2 -0.96 0.03 0.10 -0.04 3.26 2.39 1x3cA8 HIS 48 HB3 -0.69 0.30 0.11 -0.04 3.20 2.88 1x3cA8 HIS 48 HD2 -1.35 0.03 -0.15 -0.04 6.97 5.45 1x3cA8 HIS 48 HE1 0.06 0.04 -0.06 -0.04 7.75 7.75 1x3cA8 TYR 49 H 0.01 0.37 -0.56 -0.55 8.29 7.55 1x3cA8 TYR 49 HA -0.10 -0.04 0.51 -0.75 4.56 4.18 1x3cA8 TYR 49 HB2 -0.05 0.23 0.07 -0.04 3.06 3.27 1x3cA8 TYR 49 HB3 -0.09 0.00 -0.20 -0.04 2.98 2.66 1x3cA8 TYR 49 HD2 -0.25 0.09 -0.01 -0.04 7.15 6.94 1x3cA8 TYR 49 HE2 -0.06 -0.08 -0.07 -0.04 6.85 6.60 1x3cA8 GLN 50 H 0.04 0.30 -0.06 -0.55 8.47 8.21 1x3cA8 GLN 50 HA 0.03 -0.05 0.57 -0.75 4.36 4.15 1x3cA8 GLN 50 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1x3cA8 GLN 50 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1x3cA8 GLN 50 HG2 0.03 0.04 -0.19 -0.04 2.40 2.24 1x3cA8 GLN 50 HG3 0.04 0.17 0.08 -0.04 2.39 2.63 1x3cA8 GLN 50 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1x3cA8 GLN 50 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 1x3cA8 ALA 51 H -0.06 0.41 -0.29 -0.55 8.40 7.92 1x3cA8 ALA 51 HA -0.03 0.17 0.77 -0.75 4.34 4.50 1x3cA8 ALA 51 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.27 1x3cA8 VAL 52 H -0.17 0.32 -0.04 -0.55 8.24 7.80 1x3cA8 VAL 52 HA -0.20 0.16 0.79 -0.75 4.13 4.12 1x3cA8 VAL 52 HB -0.49 0.04 0.23 -0.04 2.12 1.87 1x3cA8 VAL 52 HG13 -0.79 -0.01 -0.14 -0.04 0.97 -0.01 1x3cA8 VAL 52 HG23 -0.29 -0.05 -0.02 -0.04 0.95 0.56 1x3cA8 HIS 53 H 0.03 0.20 0.15 -0.55 8.41 8.24 1x3cA8 HIS 53 HA -0.03 0.20 0.81 -0.75 4.63 4.86 1x3cA8 HIS 53 HB2 -0.01 0.01 0.08 -0.04 3.26 3.31 1x3cA8 HIS 53 HB3 0.04 -0.01 0.11 -0.04 3.20 3.30 1x3cA8 HIS 53 HD2 -0.41 0.03 0.12 -0.04 6.97 6.66 1x3cA8 HIS 53 HE1 -0.10 -0.02 -0.10 -0.04 7.75 7.49 1x3cA8 LYS 54 H -0.00 -0.01 -0.64 -0.55 8.42 7.21 1x3cA8 LYS 54 HA 0.02 0.16 0.37 -0.75 4.32 4.11 1x3cA8 LYS 54 HB2 0.02 -0.03 -0.28 -0.04 1.87 1.54 1x3cA8 LYS 54 HB3 0.02 -0.06 0.21 -0.04 1.79 1.91 1x3cA8 LYS 54 HG2 0.00 -0.04 0.06 -0.04 1.46 1.45 1x3cA8 LYS 54 HG3 -0.01 0.12 -0.07 -0.04 1.46 1.46 1x3cA8 LYS 54 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1x3cA8 LYS 54 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1x3cA8 LYS 54 HE2 -0.02 0.08 -0.09 -0.04 2.99 2.92 1x3cA8 LYS 54 HE3 -0.02 0.01 -0.20 -0.04 2.99 2.74 1x3cA8 SER 55 H 0.08 0.52 -0.48 -0.55 8.46 8.04 1x3cA8 SER 55 HA 0.03 0.11 0.71 -0.75 4.49 4.59 1x3cA8 SER 55 HB2 0.09 0.02 -0.10 -0.04 3.95 3.91 1x3cA8 SER 55 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1x3cA8 ASP 56 H -0.01 0.15 0.11 -0.55 8.40 8.09 1x3cA8 ASP 56 HA -0.03 0.19 0.88 -0.75 4.63 4.91 1x3cA8 ASP 56 HB2 -0.03 0.04 0.03 -0.04 2.71 2.72 1x3cA8 ASP 56 HB3 -0.04 -0.04 0.14 -0.04 2.70 2.72 1x3cA8 LEU 57 H -0.11 0.06 0.15 -0.55 8.37 7.93 1x3cA8 LEU 57 HA -0.39 0.07 0.47 -0.75 4.35 3.74 1x3cA8 LEU 57 HB2 -0.07 -0.04 0.13 -0.04 1.64 1.63 1x3cA8 LEU 57 HB3 -0.07 0.06 0.06 -0.04 1.64 1.65 1x3cA8 LEU 57 HG -0.04 -0.02 0.01 -0.04 1.64 1.55 1x3cA8 LEU 57 HD13 -0.83 0.01 -0.02 -0.04 0.93 0.04 1x3cA8 LEU 57 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.83 1x3cA8 PRO 58 HA -0.01 0.12 0.37 -0.51 4.44 4.41 1x3cA8 PRO 58 HB2 0.05 -0.02 0.09 -0.04 2.28 2.36 1x3cA8 PRO 58 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1x3cA8 PRO 58 HG2 0.04 -0.00 -0.06 -0.04 2.03 1.97 1x3cA8 PRO 58 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 1x3cA8 PRO 58 HD2 -0.12 0.04 0.18 -0.04 3.68 3.74 1x3cA8 PRO 58 HD3 -0.18 0.16 0.19 -0.04 3.65 3.78 1x3cA8 ALA 59 H 0.05 0.21 0.12 -0.55 8.40 8.23 1x3cA8 ALA 59 HA 0.02 0.12 0.79 -0.75 4.34 4.51 1x3cA8 ALA 59 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 1x3cA8 PHE 60 H -0.30 0.10 0.04 -0.55 8.34 7.62 1x3cA8 PHE 60 HA -0.01 0.24 0.94 -0.75 4.62 5.05 1x3cA8 PHE 60 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.13 1x3cA8 PHE 60 HB3 -0.01 0.04 -0.08 -0.04 3.06 2.97 1x3cA8 PHE 60 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 1x3cA8 PHE 60 HE2 0.01 0.04 -0.00 -0.04 7.38 7.38 1x3cA8 PHE 60 HZ 0.02 0.02 0.02 -0.04 7.32 7.34 1x3cA8 SER 61 H -1.72 0.07 0.12 -0.55 8.46 6.38 1x3cA8 SER 61 HA -0.12 0.19 0.81 -0.75 4.49 4.62 1x3cA8 SER 61 HB2 -0.25 -0.02 0.10 -0.04 3.95 3.73 1x3cA8 SER 61 HB3 -0.42 0.00 0.19 -0.04 3.93 3.66 1x3cA8 ALA 62 H -0.09 0.34 0.12 -0.55 8.40 8.22 1x3cA8 ALA 62 HA -0.11 0.18 0.77 -0.75 4.34 4.42 1x3cA8 ALA 62 HB3 -0.08 0.03 -0.10 -0.04 1.41 1.22 1x3cA8 GLU 63 H -0.05 0.16 0.12 -0.55 8.60 8.28 1x3cA8 GLU 63 HA -0.03 0.04 0.33 -0.75 4.29 3.87 1x3cA8 GLU 63 HB2 -0.02 0.01 0.18 -0.04 2.09 2.22 1x3cA8 GLU 63 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1x3cA8 GLU 63 HG2 -0.03 -0.08 -0.39 -0.04 2.34 1.81 1x3cA8 GLU 63 HG3 -0.02 0.24 -0.05 -0.04 2.34 2.47 1x3cA8 VAL 64 H -0.04 0.04 -0.45 -0.55 8.24 7.24 1x3cA8 VAL 64 HA -0.02 0.20 0.90 -0.75 4.13 4.46 1x3cA8 VAL 64 HB -0.03 0.21 -0.11 -0.04 2.12 2.15 1x3cA8 VAL 64 HG13 -0.04 -0.02 -0.23 -0.04 0.97 0.64 1x3cA8 VAL 64 HG23 -0.01 -0.03 0.00 -0.04 0.95 0.87 1x3cA8 GLU 65 H -0.01 0.21 0.02 -0.55 8.60 8.27 1x3cA8 GLU 65 HA -0.01 0.18 0.84 -0.75 4.29 4.55 1x3cA8 GLU 65 HB2 -0.01 0.04 0.21 -0.04 2.09 2.30 1x3cA8 GLU 65 HB3 -0.01 0.06 -0.06 -0.04 1.99 1.94 1x3cA8 GLU 65 HG2 -0.01 0.03 0.00 -0.04 2.34 2.33 1x3cA8 GLU 65 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1x3cA8 GLU 66 H -0.01 0.19 -0.17 -0.55 8.60 8.06 1x3cA8 GLU 66 HA 0.00 0.25 0.84 -0.75 4.29 4.62 1x3cA8 GLU 66 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1x3cA8 GLU 66 HB3 0.01 0.05 0.19 -0.04 1.99 2.20 1x3cA8 GLU 66 HG2 0.00 0.07 -0.01 -0.04 2.34 2.35 1x3cA8 GLU 66 HG3 -0.00 -0.11 -0.18 -0.04 2.34 2.01 1x3cA8 GLU 67 H -0.00 0.08 -0.33 -0.55 8.60 7.81 1x3cA8 GLU 67 HA 0.01 0.22 0.91 -0.75 4.29 4.68 1x3cA8 GLU 67 HB2 0.00 0.02 -0.01 -0.04 2.09 2.06 1x3cA8 GLU 67 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.89 1x3cA8 GLU 67 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.27 1x3cA8 GLU 67 HG3 -0.00 0.07 0.01 -0.04 2.34 2.38 1x3cA8 SER 68 H -0.00 0.14 0.11 -0.55 8.46 8.17 1x3cA8 SER 68 HA 0.00 0.09 0.38 -0.75 4.49 4.21 1x3cA8 SER 68 HB2 0.00 0.13 -0.34 -0.04 3.95 3.70 1x3cA8 SER 68 HB3 0.00 -0.02 -0.15 -0.04 3.93 3.72 1x3cA8 GLY 69 H 0.00 0.18 0.14 -0.55 8.43 8.21 1x3cA8 GLY 69 HA2 -0.00 0.24 0.97 -0.51 4.01 4.71 1x3cA8 GLY 69 HA3 -0.00 0.03 0.25 -0.51 4.01 3.79 1x3cA8 PRO 70 HA -0.00 0.05 0.42 -0.51 4.44 4.40 1x3cA8 PRO 70 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.31 1x3cA8 PRO 70 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1x3cA8 PRO 70 HG2 -0.00 0.02 0.18 -0.04 2.03 2.19 1x3cA8 PRO 70 HG3 -0.00 0.06 0.12 -0.04 2.03 2.16 1x3cA8 PRO 70 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 1x3cA8 PRO 70 HD3 -0.00 0.17 0.20 -0.04 3.65 3.98 1x3cA8 SER 71 H 0.00 0.25 0.18 -0.55 8.46 8.35 1x3cA8 SER 71 HA 0.00 0.15 0.91 -0.75 4.49 4.79 1x3cA8 SER 71 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1x3cA8 SER 71 HB3 0.00 0.02 -0.08 -0.04 3.93 3.83 1x3cA8 SER 72 H -0.00 0.15 -0.03 -0.55 8.46 8.03 1x3cA8 SER 72 HA 0.00 0.22 0.85 -0.75 4.49 4.81 1x3cA8 SER 72 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 1x3cA8 SER 72 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 1x3cA8 GLY 73 H -0.00 0.08 0.04 -0.55 8.43 8.00 1x3cA8 GLY 73 HA2 0.00 0.07 0.11 -0.51 4.01 3.68 1x3cA8 GLY 73 HA3 -0.00 0.23 0.52 -0.51 4.01 4.25