============================================================================= 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 -7.216 7.631 7.890 -99.200 -91.000 TYR 22 0.840 3.010 12.034 9.982 -99.200 -91.000 TYR 25 0.840 -4.976 5.013 17.332 -99.200 -91.000 TYR 28 0.840 -6.031 -3.779 11.106 -99.200 -91.000 HIS 32 0.900 4.434 -14.025 14.584 -99.200 -91.000 PHE 36 1.000 9.252 -4.986 19.689 -99.200 -91.000 PHE 39 1.000 2.808 -3.057 8.522 -99.200 -91.000 HIS 48 0.900 4.757 -7.558 9.675 -99.200 -91.000 TYR 49 0.840 1.458 -11.140 10.790 -99.200 -91.000 HIS 53 0.900 5.942 -12.661 11.382 -99.200 -91.000 PHE 60 1.000 -6.185 -14.674 5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA9 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 1x3cA9 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.60 1x3cA9 SER 2 H -0.00 0.22 0.16 -0.55 8.46 8.29 1x3cA9 SER 2 HA -0.00 0.08 0.47 -0.75 4.49 4.29 1x3cA9 SER 2 HB2 -0.00 0.18 -0.30 -0.04 3.95 3.79 1x3cA9 SER 2 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.74 1x3cA9 SER 3 H -0.00 0.30 0.22 -0.55 8.46 8.43 1x3cA9 SER 3 HA -0.00 0.08 0.45 -0.75 4.49 4.27 1x3cA9 SER 3 HB2 -0.00 0.12 -0.31 -0.04 3.95 3.71 1x3cA9 SER 3 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.77 1x3cA9 GLY 4 H -0.00 0.28 0.22 -0.55 8.43 8.38 1x3cA9 GLY 4 HA2 -0.00 0.07 0.43 -0.51 4.01 4.01 1x3cA9 GLY 4 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 1x3cA9 SER 5 H -0.00 0.29 0.22 -0.55 8.46 8.43 1x3cA9 SER 5 HA -0.00 0.11 0.54 -0.75 4.49 4.39 1x3cA9 SER 5 HB2 -0.00 0.14 -0.11 -0.04 3.95 3.94 1x3cA9 SER 5 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1x3cA9 SER 6 H -0.00 0.20 0.05 -0.55 8.46 8.17 1x3cA9 SER 6 HA -0.00 0.06 0.58 -0.75 4.49 4.38 1x3cA9 SER 6 HB2 -0.00 0.06 -0.28 -0.04 3.95 3.69 1x3cA9 SER 6 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 1x3cA9 GLY 7 H -0.00 0.15 0.14 -0.55 8.43 8.17 1x3cA9 GLY 7 HA2 -0.00 0.19 0.89 -0.51 4.01 4.57 1x3cA9 GLY 7 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1x3cA9 ARG 8 H -0.00 0.21 0.12 -0.55 8.46 8.24 1x3cA9 ARG 8 HA -0.00 0.13 0.82 -0.75 4.34 4.53 1x3cA9 ARG 8 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 1x3cA9 ARG 8 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.75 1x3cA9 ARG 8 HG2 -0.00 0.06 0.02 -0.04 1.67 1.70 1x3cA9 ARG 8 HG3 -0.00 -0.00 -0.37 -0.04 1.67 1.25 1x3cA9 ARG 8 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1x3cA9 ARG 8 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1x3cA9 LYS 9 H -0.00 0.21 -0.01 -0.55 8.42 8.07 1x3cA9 LYS 9 HA -0.00 0.06 0.52 -0.75 4.32 4.14 1x3cA9 LYS 9 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 1x3cA9 LYS 9 HB3 -0.00 0.14 -0.11 -0.04 1.79 1.78 1x3cA9 LYS 9 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1x3cA9 LYS 9 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 1x3cA9 LYS 9 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 1x3cA9 LYS 9 HD3 -0.00 -0.05 -0.14 -0.04 1.68 1.44 1x3cA9 LYS 9 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1x3cA9 LYS 9 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1x3cA9 LYS 10 H -0.00 0.21 0.15 -0.55 8.42 8.23 1x3cA9 LYS 10 HA -0.00 0.20 0.92 -0.75 4.32 4.68 1x3cA9 LYS 10 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.80 1x3cA9 LYS 10 HB3 -0.00 0.14 0.06 -0.04 1.79 1.95 1x3cA9 LYS 10 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1x3cA9 LYS 10 HG3 -0.00 0.07 0.08 -0.04 1.46 1.57 1x3cA9 LYS 10 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 1x3cA9 LYS 10 HD3 -0.00 -0.28 -0.55 -0.04 1.68 0.80 1x3cA9 LYS 10 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1x3cA9 LYS 10 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 1x3cA9 PRO 11 HA -0.01 0.08 0.42 -0.51 4.44 4.43 1x3cA9 PRO 11 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 1x3cA9 PRO 11 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1x3cA9 PRO 11 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 1x3cA9 PRO 11 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1x3cA9 PRO 11 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1x3cA9 PRO 11 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 1x3cA9 VAL 12 H -0.01 0.19 0.12 -0.55 8.24 7.99 1x3cA9 VAL 12 HA -0.01 0.17 0.94 -0.75 4.13 4.47 1x3cA9 VAL 12 HB -0.01 0.04 0.18 -0.04 2.12 2.28 1x3cA9 VAL 12 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1x3cA9 VAL 12 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.83 1x3cA9 SER 13 H -0.01 0.20 0.04 -0.55 8.46 8.15 1x3cA9 SER 13 HA -0.01 0.16 0.77 -0.75 4.49 4.65 1x3cA9 SER 13 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 1x3cA9 SER 13 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 1x3cA9 GLN 14 H -0.02 0.33 0.18 -0.55 8.47 8.42 1x3cA9 GLN 14 HA -0.02 0.11 0.86 -0.75 4.36 4.57 1x3cA9 GLN 14 HB2 -0.02 -0.03 -0.24 -0.04 2.15 1.81 1x3cA9 GLN 14 HB3 -0.03 0.03 -0.09 -0.04 2.02 1.88 1x3cA9 GLN 14 HG2 -0.03 -0.03 -0.05 -0.04 2.40 2.24 1x3cA9 GLN 14 HG3 -0.03 0.10 0.02 -0.04 2.39 2.43 1x3cA9 GLN 14 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 1x3cA9 GLN 14 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1x3cA9 SER 15 H -0.02 0.10 0.11 -0.55 8.46 8.10 1x3cA9 SER 15 HA -0.02 0.04 0.50 -0.75 4.49 4.26 1x3cA9 SER 15 HB2 -0.03 0.05 0.06 -0.04 3.95 4.00 1x3cA9 SER 15 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 1x3cA9 LEU 16 H -0.02 0.05 0.12 -0.55 8.37 7.97 1x3cA9 LEU 16 HA -0.06 0.05 0.27 -0.75 4.35 3.85 1x3cA9 LEU 16 HB2 -0.02 -0.07 0.06 -0.04 1.64 1.57 1x3cA9 LEU 16 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 1x3cA9 LEU 16 HG -0.01 -0.11 0.01 -0.04 1.64 1.49 1x3cA9 LEU 16 HD13 -0.01 0.03 -0.64 -0.04 0.93 0.27 1x3cA9 LEU 16 HD23 0.01 0.04 -0.02 -0.04 0.89 0.88 1x3cA9 GLU 17 H -0.22 0.06 0.12 -0.55 8.60 8.02 1x3cA9 GLU 17 HA -0.21 0.23 0.73 -0.75 4.29 4.28 1x3cA9 GLU 17 HB2 -0.50 0.01 0.06 -0.04 2.09 1.62 1x3cA9 GLU 17 HB3 -0.33 0.03 0.03 -0.04 1.99 1.68 1x3cA9 GLU 17 HG2 -2.20 0.04 -0.12 -0.04 2.34 0.02 1x3cA9 GLU 17 HG3 -1.46 0.00 -0.04 -0.04 2.34 0.79 1x3cA9 PHE 18 H -0.19 0.01 0.03 -0.55 8.34 7.63 1x3cA9 PHE 18 HA -0.00 0.26 0.95 -0.75 4.62 5.07 1x3cA9 PHE 18 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 1x3cA9 PHE 18 HB3 0.01 0.00 0.06 -0.04 3.06 3.09 1x3cA9 PHE 18 HD2 0.02 0.01 -0.01 -0.04 7.28 7.26 1x3cA9 PHE 18 HE2 0.03 0.00 -0.03 -0.04 7.38 7.35 1x3cA9 PHE 18 HZ 0.05 0.02 -0.02 -0.04 7.32 7.32 1x3cA9 PRO 19 HA 0.02 0.09 0.32 -0.51 4.44 4.36 1x3cA9 PRO 19 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 1x3cA9 PRO 19 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1x3cA9 PRO 19 HG2 0.04 0.00 0.03 -0.04 2.03 2.05 1x3cA9 PRO 19 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1x3cA9 PRO 19 HD2 0.17 0.06 0.25 -0.04 3.68 4.12 1x3cA9 PRO 19 HD3 0.07 0.28 0.11 -0.04 3.65 4.07 1x3cA9 THR 20 H 0.07 0.02 -0.40 -0.55 8.28 7.42 1x3cA9 THR 20 HA -0.12 0.04 0.60 -0.75 4.39 4.16 1x3cA9 THR 20 HB -0.09 -0.04 0.08 -0.04 4.32 4.23 1x3cA9 THR 20 HG23 -0.00 0.02 0.07 -0.04 1.22 1.27 1x3cA9 ARG 21 H -0.22 0.11 0.18 -0.55 8.46 7.98 1x3cA9 ARG 21 HA -0.03 0.08 0.36 -0.75 4.34 4.00 1x3cA9 ARG 21 HB2 -0.01 0.01 0.02 -0.04 1.90 1.88 1x3cA9 ARG 21 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 1x3cA9 ARG 21 HG2 -0.51 -0.11 0.18 -0.04 1.67 1.18 1x3cA9 ARG 21 HG3 -0.14 0.02 -0.01 -0.04 1.67 1.50 1x3cA9 ARG 21 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1x3cA9 ARG 21 HD3 -0.08 0.03 0.07 -0.04 3.22 3.20 1x3cA9 TYR 22 H -0.61 0.01 -0.18 -0.55 8.29 6.96 1x3cA9 TYR 22 HA 0.03 0.22 0.88 -0.75 4.56 4.93 1x3cA9 TYR 22 HB2 0.01 0.01 -0.00 -0.04 3.06 3.04 1x3cA9 TYR 22 HB3 0.02 0.02 -0.07 -0.04 2.98 2.91 1x3cA9 TYR 22 HD2 0.00 0.02 -0.36 -0.04 7.15 6.78 1x3cA9 TYR 22 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1x3cA9 SER 23 H 0.18 0.16 0.06 -0.55 8.46 8.32 1x3cA9 SER 23 HA 0.02 0.19 0.93 -0.75 4.49 4.89 1x3cA9 SER 23 HB2 -0.08 0.11 0.05 -0.04 3.95 3.99 1x3cA9 SER 23 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.83 1x3cA9 PRO 24 HA -0.00 0.08 0.38 -0.51 4.44 4.40 1x3cA9 PRO 24 HB2 0.08 0.04 -0.05 -0.04 2.28 2.31 1x3cA9 PRO 24 HB3 0.13 0.01 0.04 -0.04 2.02 2.16 1x3cA9 PRO 24 HG2 0.10 -0.04 0.11 -0.04 2.03 2.16 1x3cA9 PRO 24 HG3 0.15 0.04 0.06 -0.04 2.03 2.24 1x3cA9 PRO 24 HD2 0.03 0.10 0.27 -0.04 3.68 4.04 1x3cA9 PRO 24 HD3 0.31 0.21 -0.03 -0.04 3.65 4.09 1x3cA9 TYR 25 H 0.11 0.06 -0.05 -0.55 8.29 7.87 1x3cA9 TYR 25 HA -0.02 0.08 0.49 -0.75 4.56 4.36 1x3cA9 TYR 25 HB2 -0.04 -0.03 0.07 -0.04 3.06 3.02 1x3cA9 TYR 25 HB3 -0.07 0.00 -0.01 -0.04 2.98 2.86 1x3cA9 TYR 25 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.95 1x3cA9 TYR 25 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1x3cA9 ARG 26 H -0.44 0.15 0.01 -0.55 8.46 7.63 1x3cA9 ARG 26 HA 0.06 0.20 0.75 -0.75 4.34 4.59 1x3cA9 ARG 26 HB2 -0.12 -0.05 0.06 -0.04 1.90 1.75 1x3cA9 ARG 26 HB3 -0.03 0.05 -0.19 -0.04 1.80 1.59 1x3cA9 ARG 26 HG2 -0.05 0.03 -0.81 -0.04 1.67 0.80 1x3cA9 ARG 26 HG3 -0.09 -0.02 -0.14 -0.04 1.67 1.37 1x3cA9 ARG 26 HD2 -0.02 -0.05 -0.70 -0.04 3.22 2.41 1x3cA9 ARG 26 HD3 0.04 0.02 -0.33 -0.04 3.22 2.92 1x3cA9 PRO 27 HA 0.02 0.06 0.40 -0.51 4.44 4.40 1x3cA9 PRO 27 HB2 -0.10 0.02 -0.01 -0.04 2.28 2.15 1x3cA9 PRO 27 HB3 0.18 -0.01 0.07 -0.04 2.02 2.21 1x3cA9 PRO 27 HG2 0.30 0.10 0.08 -0.04 2.03 2.47 1x3cA9 PRO 27 HG3 0.20 0.00 0.05 -0.04 2.03 2.24 1x3cA9 PRO 27 HD2 0.20 0.20 0.21 -0.04 3.68 4.25 1x3cA9 PRO 27 HD3 0.32 0.06 -0.16 -0.04 3.65 3.83 1x3cA9 TYR 28 H 0.23 0.28 -0.25 -0.55 8.29 8.00 1x3cA9 TYR 28 HA 0.07 0.12 0.81 -0.75 4.56 4.81 1x3cA9 TYR 28 HB2 0.13 0.24 -0.06 -0.04 3.06 3.33 1x3cA9 TYR 28 HB3 0.15 -0.04 -0.14 -0.04 2.98 2.91 1x3cA9 TYR 28 HD2 0.10 0.08 -0.09 -0.04 7.15 7.20 1x3cA9 TYR 28 HE2 0.07 0.03 -0.02 -0.04 6.85 6.89 1x3cA9 ARG 29 H 0.09 0.23 0.14 -0.55 8.46 8.37 1x3cA9 ARG 29 HA 0.04 0.21 1.02 -0.75 4.34 4.85 1x3cA9 ARG 29 HB2 0.01 -0.02 -0.01 -0.04 1.90 1.85 1x3cA9 ARG 29 HB3 0.01 0.11 -0.06 -0.04 1.80 1.82 1x3cA9 ARG 29 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.51 1x3cA9 ARG 29 HG3 -0.04 -0.02 -0.05 -0.04 1.67 1.52 1x3cA9 ARG 29 HD2 -0.03 0.05 -0.55 -0.04 3.22 2.64 1x3cA9 ARG 29 HD3 -0.03 -0.05 -0.31 -0.04 3.22 2.79 1x3cA9 CYS 30 H 0.04 0.31 0.20 -0.55 8.50 8.50 1x3cA9 CYS 30 HA 0.34 0.01 0.51 -0.75 4.58 4.68 1x3cA9 CYS 30 HB2 0.08 0.09 0.14 -0.04 2.97 3.23 1x3cA9 CYS 30 HB3 0.03 0.14 0.01 -0.04 2.97 3.12 1x3cA9 VAL 31 H 0.32 0.09 0.19 -0.55 8.24 8.28 1x3cA9 VAL 31 HA 0.05 0.17 0.51 -0.75 4.13 4.11 1x3cA9 VAL 31 HB 0.02 -0.03 -0.01 -0.04 2.12 2.07 1x3cA9 VAL 31 HG13 0.06 0.02 0.01 -0.04 0.97 1.03 1x3cA9 VAL 31 HG23 0.23 -0.02 0.10 -0.04 0.95 1.22 1x3cA9 HIS 32 H 0.28 -0.03 -0.09 -0.55 8.41 8.03 1x3cA9 HIS 32 HA -0.09 -0.03 0.34 -0.75 4.63 4.10 1x3cA9 HIS 32 HB2 -0.16 -0.01 -0.02 -0.04 3.26 3.04 1x3cA9 HIS 32 HB3 -0.17 0.02 -0.18 -0.04 3.20 2.83 1x3cA9 HIS 32 HD2 0.03 -0.11 0.06 -0.04 6.97 6.91 1x3cA9 HIS 32 HE1 -0.29 0.05 0.01 -0.04 7.75 7.47 1x3cA9 GLN 33 H -0.08 0.08 0.22 -0.55 8.47 8.14 1x3cA9 GLN 33 HA -0.10 0.13 0.37 -0.75 4.36 4.01 1x3cA9 GLN 33 HB2 -0.06 0.02 0.18 -0.04 2.15 2.26 1x3cA9 GLN 33 HB3 -0.05 -0.08 0.12 -0.04 2.02 1.96 1x3cA9 GLN 33 HG2 -0.03 -0.03 -0.02 -0.04 2.40 2.29 1x3cA9 GLN 33 HG3 -0.05 0.02 -0.07 -0.04 2.39 2.24 1x3cA9 GLN 33 HE21 -0.04 0.00 0.04 -0.04 6.97 6.94 1x3cA9 GLN 33 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 1x3cA9 GLY 34 H -0.04 0.02 -0.28 -0.55 8.43 7.58 1x3cA9 GLY 34 HA2 -0.10 0.14 0.61 -0.51 4.01 4.16 1x3cA9 GLY 34 HA3 -0.01 -0.03 0.32 -0.51 4.01 3.79 1x3cA9 CYS 35 H -0.46 0.57 -0.30 -0.55 8.50 7.76 1x3cA9 CYS 35 HA -0.01 -0.01 0.46 -0.75 4.58 4.26 1x3cA9 CYS 35 HB2 0.04 0.02 -0.44 -0.04 2.97 2.54 1x3cA9 CYS 35 HB3 -0.01 0.01 -0.08 -0.04 2.97 2.85 1x3cA9 PHE 36 H 0.17 0.16 0.00 -0.55 8.34 8.12 1x3cA9 PHE 36 HA -0.03 0.25 0.94 -0.75 4.62 5.03 1x3cA9 PHE 36 HB2 -0.04 -0.02 0.20 -0.04 3.15 3.26 1x3cA9 PHE 36 HB3 -0.05 0.02 0.10 -0.04 3.06 3.09 1x3cA9 PHE 36 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 1x3cA9 PHE 36 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 1x3cA9 PHE 36 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1x3cA9 ALA 37 H -0.06 0.27 -0.10 -0.55 8.40 7.97 1x3cA9 ALA 37 HA -0.27 0.18 0.91 -0.75 4.34 4.41 1x3cA9 ALA 37 HB3 -0.44 0.00 -0.05 -0.04 1.41 0.88 1x3cA9 ALA 38 H -0.44 0.22 0.11 -0.55 8.40 7.74 1x3cA9 ALA 38 HA -0.17 0.31 1.13 -0.75 4.34 4.86 1x3cA9 ALA 38 HB3 -0.12 0.02 0.01 -0.04 1.41 1.27 1x3cA9 PHE 39 H 0.07 0.42 0.16 -0.55 8.34 8.45 1x3cA9 PHE 39 HA 0.01 0.21 0.92 -0.75 4.62 5.01 1x3cA9 PHE 39 HB2 0.00 0.06 -0.12 -0.04 3.15 3.05 1x3cA9 PHE 39 HB3 -0.01 -0.19 0.05 -0.04 3.06 2.87 1x3cA9 PHE 39 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1x3cA9 PHE 39 HE2 -0.43 0.00 -0.07 -0.04 7.38 6.83 1x3cA9 PHE 39 HZ -0.13 -0.00 -0.05 -0.04 7.32 7.09 1x3cA9 THR 40 H 0.23 0.05 0.17 -0.55 8.28 8.18 1x3cA9 THR 40 HA 0.22 0.19 0.87 -0.75 4.39 4.92 1x3cA9 THR 40 HB 0.13 -0.04 0.15 -0.04 4.32 4.53 1x3cA9 THR 40 HG23 0.13 -0.01 -0.01 -0.04 1.22 1.29 1x3cA9 ILE 41 H 0.07 0.01 0.15 -0.55 8.25 7.94 1x3cA9 ILE 41 HA -0.04 0.21 0.73 -0.75 4.18 4.33 1x3cA9 ILE 41 HB -0.05 -0.19 0.12 -0.04 1.89 1.72 1x3cA9 ILE 41 HG12 0.07 0.10 0.06 -0.04 1.49 1.67 1x3cA9 ILE 41 HG13 0.07 -0.04 0.14 -0.04 1.21 1.34 1x3cA9 ILE 41 HG23 -0.03 -0.02 0.12 -0.04 0.93 0.96 1x3cA9 ILE 41 HD13 0.03 0.04 0.10 -0.04 0.88 1.01 1x3cA9 GLN 42 H -0.25 0.23 0.17 -0.55 8.47 8.07 1x3cA9 GLN 42 HA -0.75 0.17 0.35 -0.75 4.36 3.37 1x3cA9 GLN 42 HB2 -0.36 0.09 0.08 -0.04 2.15 1.92 1x3cA9 GLN 42 HB3 -0.13 -0.05 0.10 -0.04 2.02 1.91 1x3cA9 GLN 42 HG2 -0.07 0.02 0.05 -0.04 2.40 2.36 1x3cA9 GLN 42 HG3 0.05 0.09 -0.00 -0.04 2.39 2.48 1x3cA9 GLN 42 HE21 -0.01 0.15 -0.02 -0.04 6.97 7.05 1x3cA9 GLN 42 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.48 1x3cA9 GLN 43 H -0.12 0.04 -0.19 -0.55 8.47 7.65 1x3cA9 GLN 43 HA -0.04 0.19 0.52 -0.75 4.36 4.27 1x3cA9 GLN 43 HB2 -0.04 0.08 0.09 -0.04 2.15 2.23 1x3cA9 GLN 43 HB3 -0.05 -0.07 0.14 -0.04 2.02 1.99 1x3cA9 GLN 43 HG2 -0.03 0.05 -0.03 -0.04 2.40 2.35 1x3cA9 GLN 43 HG3 -0.04 -0.00 -0.34 -0.04 2.39 1.96 1x3cA9 GLN 43 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.80 1x3cA9 GLN 43 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1x3cA9 ASN 44 H -0.10 0.09 -0.06 -0.55 8.53 7.91 1x3cA9 ASN 44 HA -0.16 0.07 0.32 -0.75 4.76 4.24 1x3cA9 ASN 44 HB2 -0.20 0.06 0.12 -0.04 2.88 2.82 1x3cA9 ASN 44 HB3 -0.10 -0.04 0.14 -0.04 2.79 2.75 1x3cA9 ASN 44 HD21 -0.01 0.01 0.13 -0.04 7.03 7.12 1x3cA9 ASN 44 HD22 0.09 -0.28 0.14 -0.04 7.74 7.65 1x3cA9 LEU 45 H -0.17 0.04 -1.29 -0.55 8.37 6.41 1x3cA9 LEU 45 HA -0.32 0.09 0.51 -0.75 4.35 3.88 1x3cA9 LEU 45 HB2 0.14 -0.03 -0.10 -0.04 1.64 1.61 1x3cA9 LEU 45 HB3 -0.09 0.11 -0.03 -0.04 1.64 1.59 1x3cA9 LEU 45 HG 0.23 -0.00 -0.32 -0.04 1.64 1.51 1x3cA9 LEU 45 HD13 0.54 -0.02 -0.15 -0.04 0.93 1.26 1x3cA9 LEU 45 HD23 0.20 0.02 -0.12 -0.04 0.89 0.94 1x3cA9 ILE 46 H -0.04 0.50 -0.08 -0.55 8.25 8.09 1x3cA9 ILE 46 HA 0.01 0.09 0.45 -0.75 4.18 3.98 1x3cA9 ILE 46 HB 0.03 0.16 0.30 -0.04 1.89 2.33 1x3cA9 ILE 46 HG12 0.22 -0.03 0.04 -0.04 1.49 1.68 1x3cA9 ILE 46 HG13 0.07 0.09 0.07 -0.04 1.21 1.40 1x3cA9 ILE 46 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 1x3cA9 ILE 46 HD13 0.13 -0.02 0.03 -0.04 0.88 0.98 1x3cA9 LEU 47 H -0.01 0.29 -0.03 -0.55 8.37 8.07 1x3cA9 LEU 47 HA 0.01 0.06 0.32 -0.75 4.35 3.98 1x3cA9 LEU 47 HB2 -0.05 0.07 -0.06 -0.04 1.64 1.56 1x3cA9 LEU 47 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1x3cA9 LEU 47 HG -0.03 0.02 -0.02 -0.04 1.64 1.57 1x3cA9 LEU 47 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1x3cA9 LEU 47 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.70 1x3cA9 HIS 48 H 0.03 0.21 -0.62 -0.55 8.41 7.49 1x3cA9 HIS 48 HA -0.04 0.02 0.28 -0.75 4.63 4.14 1x3cA9 HIS 48 HB2 -0.11 0.03 0.06 -0.04 3.26 3.21 1x3cA9 HIS 48 HB3 0.16 0.34 0.03 -0.04 3.20 3.69 1x3cA9 HIS 48 HD2 0.14 0.00 -0.01 -0.04 6.97 7.06 1x3cA9 HIS 48 HE1 -0.17 -0.03 -0.08 -0.04 7.75 7.43 1x3cA9 TYR 49 H 0.38 0.53 -0.33 -0.55 8.29 8.32 1x3cA9 TYR 49 HA -0.36 -0.04 0.51 -0.75 4.56 3.91 1x3cA9 TYR 49 HB2 0.02 0.22 0.13 -0.04 3.06 3.39 1x3cA9 TYR 49 HB3 0.08 0.05 -0.09 -0.04 2.98 2.98 1x3cA9 TYR 49 HD2 0.18 0.14 0.02 -0.04 7.15 7.45 1x3cA9 TYR 49 HE2 0.30 -0.02 0.00 -0.04 6.85 7.09 1x3cA9 GLN 50 H 0.04 0.35 -0.12 -0.55 8.47 8.20 1x3cA9 GLN 50 HA -0.01 -0.02 0.50 -0.75 4.36 4.08 1x3cA9 GLN 50 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 1x3cA9 GLN 50 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1x3cA9 GLN 50 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.33 1x3cA9 GLN 50 HG3 0.00 0.03 -0.07 -0.04 2.39 2.32 1x3cA9 GLN 50 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.83 1x3cA9 GLN 50 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1x3cA9 ALA 51 H -0.11 0.39 -0.36 -0.55 8.40 7.77 1x3cA9 ALA 51 HA -0.07 0.15 0.76 -0.75 4.34 4.43 1x3cA9 ALA 51 HB3 -0.05 -0.00 -0.04 -0.04 1.41 1.28 1x3cA9 VAL 52 H -0.38 0.27 -0.02 -0.55 8.24 7.56 1x3cA9 VAL 52 HA -0.25 0.18 0.88 -0.75 4.13 4.18 1x3cA9 VAL 52 HB -1.35 -0.03 0.19 -0.04 2.12 0.89 1x3cA9 VAL 52 HG13 -0.49 -0.02 -0.06 -0.04 0.97 0.37 1x3cA9 VAL 52 HG23 -0.38 -0.04 -0.06 -0.04 0.95 0.44 1x3cA9 HIS 53 H -0.67 0.22 0.26 -0.55 8.41 7.67 1x3cA9 HIS 53 HA -0.10 0.17 0.75 -0.75 4.63 4.70 1x3cA9 HIS 53 HB2 -0.08 0.02 0.05 -0.04 3.26 3.22 1x3cA9 HIS 53 HB3 -0.07 -0.03 0.12 -0.04 3.20 3.18 1x3cA9 HIS 53 HD2 -0.26 0.08 -0.13 -0.04 6.97 6.62 1x3cA9 HIS 53 HE1 -1.04 -0.04 -0.04 -0.04 7.75 6.58 1x3cA9 LYS 54 H -0.10 -0.03 -0.49 -0.55 8.42 7.25 1x3cA9 LYS 54 HA -0.02 0.12 0.37 -0.75 4.32 4.04 1x3cA9 LYS 54 HB2 -0.01 -0.08 0.18 -0.04 1.87 1.92 1x3cA9 LYS 54 HB3 -0.03 0.07 -0.06 -0.04 1.79 1.73 1x3cA9 LYS 54 HG2 0.01 0.28 -0.45 -0.04 1.46 1.26 1x3cA9 LYS 54 HG3 -0.00 -0.08 -0.10 -0.04 1.46 1.24 1x3cA9 LYS 54 HD2 -0.04 -0.10 -0.75 -0.04 1.69 0.76 1x3cA9 LYS 54 HD3 -0.00 -0.02 -0.23 -0.04 1.68 1.38 1x3cA9 LYS 54 HE2 -0.02 -0.08 -0.09 -0.04 2.99 2.77 1x3cA9 LYS 54 HE3 -0.04 0.07 -0.19 -0.04 2.99 2.78 1x3cA9 SER 55 H 0.07 0.22 -0.57 -0.55 8.46 7.64 1x3cA9 SER 55 HA 0.01 0.09 0.65 -0.75 4.49 4.48 1x3cA9 SER 55 HB2 0.11 0.10 -0.08 -0.04 3.95 4.04 1x3cA9 SER 55 HB3 0.06 -0.09 0.13 -0.04 3.93 3.98 1x3cA9 ASP 56 H -0.01 0.10 0.12 -0.55 8.40 8.06 1x3cA9 ASP 56 HA -0.14 0.12 0.60 -0.75 4.63 4.45 1x3cA9 ASP 56 HB2 -0.13 0.00 0.06 -0.04 2.71 2.60 1x3cA9 ASP 56 HB3 -0.08 -0.01 0.03 -0.04 2.70 2.60 1x3cA9 LEU 57 H -0.28 0.15 0.17 -0.55 8.37 7.87 1x3cA9 LEU 57 HA -0.03 0.20 0.91 -0.75 4.35 4.68 1x3cA9 LEU 57 HB2 -0.66 -0.01 0.10 -0.04 1.64 1.02 1x3cA9 LEU 57 HB3 -0.67 -0.02 -0.08 -0.04 1.64 0.83 1x3cA9 LEU 57 HG -0.17 0.27 -0.36 -0.04 1.64 1.33 1x3cA9 LEU 57 HD13 -0.59 -0.00 -0.07 -0.04 0.93 0.22 1x3cA9 LEU 57 HD23 -0.20 -0.05 0.04 -0.04 0.89 0.63 1x3cA9 PRO 58 HA 0.02 0.02 0.44 -0.51 4.44 4.41 1x3cA9 PRO 58 HB2 0.03 0.04 0.06 -0.04 2.28 2.36 1x3cA9 PRO 58 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1x3cA9 PRO 58 HG2 0.04 0.06 0.01 -0.04 2.03 2.10 1x3cA9 PRO 58 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 1x3cA9 PRO 58 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 1x3cA9 PRO 58 HD3 0.03 0.17 0.17 -0.04 3.65 3.98 1x3cA9 ALA 59 H 0.05 0.11 0.16 -0.55 8.40 8.17 1x3cA9 ALA 59 HA 0.06 0.04 0.27 -0.75 4.34 3.96 1x3cA9 ALA 59 HB3 0.07 0.02 -0.01 -0.04 1.41 1.46 1x3cA9 PHE 60 H 0.18 -0.05 -0.18 -0.55 8.34 7.73 1x3cA9 PHE 60 HA -0.01 0.16 0.53 -0.75 4.62 4.54 1x3cA9 PHE 60 HB2 -0.02 0.20 0.08 -0.04 3.15 3.37 1x3cA9 PHE 60 HB3 -0.01 -0.12 0.11 -0.04 3.06 3.00 1x3cA9 PHE 60 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 1x3cA9 PHE 60 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 1x3cA9 PHE 60 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.23 1x3cA9 SER 61 H 0.16 0.01 0.07 -0.55 8.46 8.15 1x3cA9 SER 61 HA -0.06 0.08 0.53 -0.75 4.49 4.29 1x3cA9 SER 61 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 1x3cA9 SER 61 HB3 0.01 0.04 0.04 -0.04 3.93 3.99 1x3cA9 ALA 62 H -0.05 0.28 0.24 -0.55 8.40 8.32 1x3cA9 ALA 62 HA -0.00 0.04 0.35 -0.75 4.34 3.98 1x3cA9 ALA 62 HB3 0.00 0.04 -0.25 -0.04 1.41 1.16 1x3cA9 GLU 63 H -0.00 0.15 0.10 -0.55 8.60 8.30 1x3cA9 GLU 63 HA -0.01 0.08 0.62 -0.75 4.29 4.22 1x3cA9 GLU 63 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1x3cA9 GLU 63 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 1x3cA9 GLU 63 HG2 0.00 -0.02 0.13 -0.04 2.34 2.41 1x3cA9 GLU 63 HG3 0.00 0.00 0.20 -0.04 2.34 2.50 1x3cA9 VAL 64 H -0.02 0.28 0.32 -0.55 8.24 8.26 1x3cA9 VAL 64 HA -0.01 0.17 0.75 -0.75 4.13 4.29 1x3cA9 VAL 64 HB -0.03 -0.10 0.06 -0.04 2.12 2.01 1x3cA9 VAL 64 HG13 -0.03 0.10 -0.35 -0.04 0.97 0.65 1x3cA9 VAL 64 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 1x3cA9 GLU 65 H -0.01 0.17 0.01 -0.55 8.60 8.23 1x3cA9 GLU 65 HA -0.02 0.22 0.84 -0.75 4.29 4.58 1x3cA9 GLU 65 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.96 1x3cA9 GLU 65 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1x3cA9 GLU 65 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 1x3cA9 GLU 65 HG3 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1x3cA9 GLU 66 H -0.03 0.16 -0.10 -0.55 8.60 8.09 1x3cA9 GLU 66 HA -0.02 0.00 0.40 -0.75 4.29 3.91 1x3cA9 GLU 66 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 1x3cA9 GLU 66 HB3 -0.03 0.02 0.01 -0.04 1.99 1.96 1x3cA9 GLU 66 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.27 1x3cA9 GLU 66 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.22 1x3cA9 GLU 67 H -0.01 0.17 0.33 -0.55 8.60 8.54 1x3cA9 GLU 67 HA -0.01 0.15 0.92 -0.75 4.29 4.60 1x3cA9 GLU 67 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1x3cA9 GLU 67 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 1x3cA9 GLU 67 HG2 -0.01 0.07 0.13 -0.04 2.34 2.49 1x3cA9 GLU 67 HG3 -0.01 0.02 -0.19 -0.04 2.34 2.12 1x3cA9 SER 68 H -0.01 0.13 0.09 -0.55 8.46 8.13 1x3cA9 SER 68 HA -0.01 -0.05 0.33 -0.75 4.49 4.01 1x3cA9 SER 68 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 1x3cA9 SER 68 HB3 -0.01 0.09 0.02 -0.04 3.93 3.99 1x3cA9 GLY 69 H -0.01 -0.03 0.19 -0.55 8.43 8.04 1x3cA9 GLY 69 HA2 -0.01 0.06 0.44 -0.51 4.01 4.00 1x3cA9 GLY 69 HA3 -0.01 -0.09 0.34 -0.51 4.01 3.75 1x3cA9 PRO 70 HA -0.01 0.13 0.52 -0.51 4.44 4.57 1x3cA9 PRO 70 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 1x3cA9 PRO 70 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1x3cA9 PRO 70 HG2 -0.02 -0.02 0.18 -0.04 2.03 2.12 1x3cA9 PRO 70 HG3 -0.02 0.03 0.10 -0.04 2.03 2.09 1x3cA9 PRO 70 HD2 -0.01 0.02 0.26 -0.04 3.68 3.91 1x3cA9 PRO 70 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 1x3cA9 SER 71 H -0.01 0.20 0.09 -0.55 8.46 8.19 1x3cA9 SER 71 HA -0.01 0.08 0.39 -0.75 4.49 4.20 1x3cA9 SER 71 HB2 -0.02 0.19 -0.36 -0.04 3.95 3.72 1x3cA9 SER 71 HB3 -0.02 -0.04 -0.16 -0.04 3.93 3.66 1x3cA9 SER 72 H 0.01 0.16 0.15 -0.55 8.46 8.23 1x3cA9 SER 72 HA 0.02 0.10 0.75 -0.75 4.49 4.61 1x3cA9 SER 72 HB2 0.02 0.02 0.12 -0.04 3.95 4.08 1x3cA9 SER 72 HB3 0.03 0.02 0.04 -0.04 3.93 3.99 1x3cA9 GLY 73 H 0.07 0.20 0.11 -0.55 8.43 8.27 1x3cA9 GLY 73 HA2 0.12 0.26 0.51 -0.51 4.01 4.39 1x3cA9 GLY 73 HA3 0.17 0.04 0.16 -0.51 4.01 3.87