============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 33.433 -6.576 6.380 -99.200 -91.000 TYR 14 0.840 14.542 6.196 3.657 -99.200 -91.000 TYR 31 0.840 -1.797 -3.652 2.553 -99.200 -91.000 TRP 35 1.040 8.733 3.880 0.771 -99.200 -91.000 TRP6 35 1.020 7.990 3.950 3.050 -99.200 -91.000 PHE 38 1.000 15.600 5.285 -0.556 -99.200 -91.000 TRP 45 1.040 6.939 -5.668 -2.113 -99.200 -91.000 TRP6 45 1.020 4.791 -5.811 -3.159 -99.200 -91.000 PHE 60 1.000 -3.784 0.138 -4.816 -99.200 -91.000 HIS 68 0.900 -10.242 3.292 -15.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A16 HIS 8 HA 0.00 -0.04 0.13 -0.75 4.63 3.97 1ap0A16 HIS 8 HB2 0.00 -0.00 0.03 -0.04 3.26 3.25 1ap0A16 HIS 8 HB3 0.00 0.03 -0.01 -0.04 3.20 3.18 1ap0A16 HIS 8 HD2 0.00 0.10 0.09 -0.04 6.97 7.12 1ap0A16 HIS 8 HE1 0.00 -0.00 0.02 -0.04 7.75 7.73 1ap0A16 MET 9 H -0.01 0.14 0.10 -0.55 8.47 8.15 1ap0A16 MET 9 HA -0.00 0.20 0.95 -0.75 4.52 4.91 1ap0A16 MET 9 HB2 -0.09 0.03 -0.09 -0.04 2.15 1.95 1ap0A16 MET 9 HB3 -0.07 -0.04 0.08 -0.04 2.03 1.96 1ap0A16 MET 9 HG2 -0.01 0.01 0.01 -0.04 2.63 2.61 1ap0A16 MET 9 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 1ap0A16 MET 9 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 1ap0A16 VAL 10 H 0.02 0.26 0.15 -0.55 8.24 8.12 1ap0A16 VAL 10 HA 0.04 0.10 0.79 -0.75 4.13 4.30 1ap0A16 VAL 10 HB 0.05 0.04 -0.16 -0.04 2.12 2.01 1ap0A16 VAL 10 HG13 0.03 0.00 -0.04 -0.04 0.97 0.92 1ap0A16 VAL 10 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 1ap0A16 GLU 11 H 0.02 0.13 0.12 -0.55 8.60 8.31 1ap0A16 GLU 11 HA 0.01 0.21 0.88 -0.75 4.29 4.63 1ap0A16 GLU 11 HB2 0.01 0.11 0.04 -0.04 2.09 2.21 1ap0A16 GLU 11 HB3 0.01 -0.14 0.20 -0.04 1.99 2.01 1ap0A16 GLU 11 HG2 0.01 -0.08 -0.39 -0.04 2.34 1.84 1ap0A16 GLU 11 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 1ap0A16 GLU 12 H 0.01 -0.02 0.21 -0.55 8.60 8.25 1ap0A16 GLU 12 HA 0.01 0.25 0.91 -0.75 4.29 4.70 1ap0A16 GLU 12 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1ap0A16 GLU 12 HB3 0.01 -0.00 -0.04 -0.04 1.99 1.91 1ap0A16 GLU 12 HG2 0.01 0.08 -0.19 -0.04 2.34 2.19 1ap0A16 GLU 12 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 1ap0A16 VAL 13 H 0.01 -0.10 0.19 -0.55 8.24 7.79 1ap0A16 VAL 13 HA -0.00 0.17 0.68 -0.75 4.13 4.22 1ap0A16 VAL 13 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1ap0A16 VAL 13 HG13 0.00 -0.02 0.03 -0.04 0.97 0.95 1ap0A16 VAL 13 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 1ap0A16 LEU 14 H -0.01 0.22 0.07 -0.55 8.37 8.11 1ap0A16 LEU 14 HA -0.00 0.11 0.67 -0.75 4.35 4.37 1ap0A16 LEU 14 HB2 -0.00 0.13 -0.32 -0.04 1.64 1.41 1ap0A16 LEU 14 HB3 -0.02 0.01 0.05 -0.04 1.64 1.65 1ap0A16 LEU 14 HG -0.01 -0.17 -0.12 -0.04 1.64 1.30 1ap0A16 LEU 14 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 1ap0A16 LEU 14 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 1ap0A16 GLU 15 H -0.01 0.21 0.03 -0.55 8.60 8.29 1ap0A16 GLU 15 HA -0.01 0.19 0.70 -0.75 4.29 4.42 1ap0A16 GLU 15 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1ap0A16 GLU 15 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1ap0A16 GLU 15 HG2 -0.01 0.04 0.11 -0.04 2.34 2.44 1ap0A16 GLU 15 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 1ap0A16 GLU 16 H -0.01 0.11 -0.76 -0.55 8.60 7.38 1ap0A16 GLU 16 HA -0.01 0.24 0.82 -0.75 4.29 4.58 1ap0A16 GLU 16 HB2 -0.01 -0.09 -0.07 -0.04 2.09 1.88 1ap0A16 GLU 16 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1ap0A16 GLU 16 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1ap0A16 GLU 16 HG3 -0.01 0.06 -0.06 -0.04 2.34 2.29 1ap0A16 GLU 17 H -0.03 0.23 -0.10 -0.55 8.60 8.15 1ap0A16 GLU 17 HA -0.04 0.17 0.85 -0.75 4.29 4.52 1ap0A16 GLU 17 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.97 1ap0A16 GLU 17 HB3 -0.08 0.04 -0.13 -0.04 1.99 1.78 1ap0A16 GLU 17 HG2 -0.03 0.08 -0.17 -0.04 2.34 2.18 1ap0A16 GLU 17 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.21 1ap0A16 GLU 18 H -0.06 0.02 0.12 -0.55 8.60 8.14 1ap0A16 GLU 18 HA -0.05 0.22 0.84 -0.75 4.29 4.54 1ap0A16 GLU 18 HB2 -0.03 0.01 -0.18 -0.04 2.09 1.85 1ap0A16 GLU 18 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 1ap0A16 GLU 18 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1ap0A16 GLU 18 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1ap0A16 GLU 19 H -0.07 -0.02 0.14 -0.55 8.60 8.11 1ap0A16 GLU 19 HA -0.07 0.07 0.46 -0.75 4.29 4.00 1ap0A16 GLU 19 HB2 -0.06 -0.05 0.19 -0.04 2.09 2.13 1ap0A16 GLU 19 HB3 -0.11 0.01 0.19 -0.04 1.99 2.04 1ap0A16 GLU 19 HG2 -0.04 0.02 0.06 -0.04 2.34 2.33 1ap0A16 GLU 19 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 1ap0A16 GLU 20 H -0.10 0.21 0.36 -0.55 8.60 8.53 1ap0A16 GLU 20 HA -0.45 0.09 0.73 -0.75 4.29 3.91 1ap0A16 GLU 20 HB2 -0.07 0.05 0.16 -0.04 2.09 2.19 1ap0A16 GLU 20 HB3 -0.07 0.07 0.04 -0.04 1.99 1.98 1ap0A16 GLU 20 HG2 -0.20 0.00 -0.15 -0.04 2.34 1.95 1ap0A16 GLU 20 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.21 1ap0A16 TYR 21 H -0.60 0.07 0.11 -0.55 8.29 7.32 1ap0A16 TYR 21 HA 0.04 0.12 0.44 -0.75 4.56 4.41 1ap0A16 TYR 21 HB2 0.01 0.04 -0.00 -0.04 3.06 3.07 1ap0A16 TYR 21 HB3 0.22 -0.24 0.17 -0.04 2.98 3.08 1ap0A16 TYR 21 HD2 -0.26 0.01 -0.04 -0.04 7.15 6.82 1ap0A16 TYR 21 HE2 -0.21 0.05 -0.04 -0.04 6.85 6.61 1ap0A16 VAL 22 H 0.46 -0.07 0.19 -0.55 8.24 8.28 1ap0A16 VAL 22 HA 0.26 0.26 0.88 -0.75 4.13 4.78 1ap0A16 VAL 22 HB 0.14 -0.16 -0.02 -0.04 2.12 2.04 1ap0A16 VAL 22 HG13 0.06 -0.02 0.02 -0.04 0.97 0.98 1ap0A16 VAL 22 HG23 0.11 0.01 -0.28 -0.04 0.95 0.75 1ap0A16 VAL 23 H 0.05 0.23 0.14 -0.55 8.24 8.10 1ap0A16 VAL 23 HA -0.76 0.27 0.92 -0.75 4.13 3.81 1ap0A16 VAL 23 HB -0.22 0.02 0.10 -0.04 2.12 1.98 1ap0A16 VAL 23 HG13 -0.62 -0.04 -0.01 -0.04 0.97 0.26 1ap0A16 VAL 23 HG23 -0.34 -0.01 -0.07 -0.04 0.95 0.48 1ap0A16 GLU 24 H -0.39 0.33 0.13 -0.55 8.60 8.12 1ap0A16 GLU 24 HA -0.10 0.19 0.69 -0.75 4.29 4.31 1ap0A16 GLU 24 HB2 -0.16 -0.11 -0.04 -0.04 2.09 1.74 1ap0A16 GLU 24 HB3 -0.10 0.08 -0.06 -0.04 1.99 1.87 1ap0A16 GLU 24 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.10 1ap0A16 GLU 24 HG3 -0.03 -0.10 -0.13 -0.04 2.34 2.04 1ap0A16 LYS 25 H -0.33 0.08 0.16 -0.55 8.42 7.78 1ap0A16 LYS 25 HA -0.17 0.03 0.26 -0.75 4.32 3.69 1ap0A16 LYS 25 HB2 -0.12 -0.04 -0.57 -0.04 1.87 1.11 1ap0A16 LYS 25 HB3 -0.11 0.06 -0.02 -0.04 1.79 1.68 1ap0A16 LYS 25 HG2 -0.08 -0.14 0.19 -0.04 1.46 1.38 1ap0A16 LYS 25 HG3 -0.07 0.20 0.23 -0.04 1.46 1.79 1ap0A16 LYS 25 HD2 -0.02 0.03 0.03 -0.04 1.69 1.70 1ap0A16 LYS 25 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 1ap0A16 LYS 25 HE2 -0.03 0.04 0.04 -0.04 2.99 2.99 1ap0A16 LYS 25 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1ap0A16 VAL 26 H -0.15 0.20 0.13 -0.55 8.24 7.87 1ap0A16 VAL 26 HA -0.32 0.12 0.95 -0.75 4.13 4.14 1ap0A16 VAL 26 HB -0.29 0.06 0.03 -0.04 2.12 1.88 1ap0A16 VAL 26 HG13 -0.15 0.07 -0.07 -0.04 0.97 0.77 1ap0A16 VAL 26 HG23 -0.15 -0.01 -0.22 -0.04 0.95 0.52 1ap0A16 LEU 27 H -0.40 0.42 0.37 -0.55 8.37 8.21 1ap0A16 LEU 27 HA -0.35 0.16 0.70 -0.75 4.35 4.11 1ap0A16 LEU 27 HB2 -0.29 -0.07 0.00 -0.04 1.64 1.24 1ap0A16 LEU 27 HB3 -0.22 0.02 -0.07 -0.04 1.64 1.33 1ap0A16 LEU 27 HG -0.14 -0.02 -0.04 -0.04 1.64 1.40 1ap0A16 LEU 27 HD13 -0.06 0.02 0.04 -0.04 0.93 0.89 1ap0A16 LEU 27 HD23 -0.17 0.01 -0.23 -0.04 0.89 0.46 1ap0A16 ASP 28 H -0.53 0.38 0.23 -0.55 8.40 7.93 1ap0A16 ASP 28 HA -0.39 0.13 0.38 -0.75 4.63 4.00 1ap0A16 ASP 28 HB2 -0.12 -0.05 -0.48 -0.04 2.71 2.02 1ap0A16 ASP 28 HB3 0.05 -0.03 -0.04 -0.04 2.70 2.64 1ap0A16 ARG 29 H 0.19 0.31 0.22 -0.55 8.46 8.63 1ap0A16 ARG 29 HA 0.18 -0.07 0.86 -0.75 4.34 4.56 1ap0A16 ARG 29 HB2 -0.36 0.14 0.17 -0.04 1.90 1.81 1ap0A16 ARG 29 HB3 0.21 0.00 -0.14 -0.04 1.80 1.83 1ap0A16 ARG 29 HG2 0.24 -0.03 0.06 -0.04 1.67 1.90 1ap0A16 ARG 29 HG3 0.07 -0.00 -0.23 -0.04 1.67 1.47 1ap0A16 ARG 29 HD2 0.31 -0.00 -0.05 -0.04 3.22 3.43 1ap0A16 ARG 29 HD3 0.24 0.04 -0.04 -0.04 3.22 3.41 1ap0A16 ARG 30 H 0.20 0.40 0.17 -0.55 8.46 8.68 1ap0A16 ARG 30 HA 0.01 0.12 0.68 -0.75 4.34 4.40 1ap0A16 ARG 30 HB2 -0.01 0.11 -0.12 -0.04 1.90 1.84 1ap0A16 ARG 30 HB3 -0.63 -0.08 -0.09 -0.04 1.80 0.96 1ap0A16 ARG 30 HG2 -0.28 0.01 -0.46 -0.04 1.67 0.90 1ap0A16 ARG 30 HG3 -0.16 0.03 0.05 -0.04 1.67 1.55 1ap0A16 ARG 30 HD2 -0.29 0.04 -0.06 -0.04 3.22 2.87 1ap0A16 ARG 30 HD3 -0.66 -0.03 -0.09 -0.04 3.22 2.40 1ap0A16 VAL 31 H -0.07 0.23 0.15 -0.55 8.24 8.01 1ap0A16 VAL 31 HA -0.08 0.15 0.92 -0.75 4.13 4.37 1ap0A16 VAL 31 HB -0.04 0.10 0.05 -0.04 2.12 2.18 1ap0A16 VAL 31 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 1ap0A16 VAL 31 HG23 -0.06 0.01 -0.12 -0.04 0.95 0.75 1ap0A16 VAL 32 H -0.07 0.07 0.10 -0.55 8.24 7.79 1ap0A16 VAL 32 HA -0.10 0.25 0.78 -0.75 4.13 4.30 1ap0A16 VAL 32 HB -0.06 -0.10 0.07 -0.04 2.12 1.98 1ap0A16 VAL 32 HG13 -0.07 0.02 -0.02 -0.04 0.97 0.86 1ap0A16 VAL 32 HG23 -0.15 0.04 -0.08 -0.04 0.95 0.73 1ap0A16 LYS 33 H -0.04 -0.31 0.10 -0.55 8.42 7.61 1ap0A16 LYS 33 HA -0.03 0.10 0.22 -0.75 4.32 3.86 1ap0A16 LYS 33 HB2 -0.02 -0.01 0.23 -0.04 1.87 2.03 1ap0A16 LYS 33 HB3 -0.03 0.23 0.40 -0.04 1.79 2.36 1ap0A16 LYS 33 HG2 -0.04 0.18 -0.44 -0.04 1.46 1.12 1ap0A16 LYS 33 HG3 -0.03 -0.26 -0.51 -0.04 1.46 0.61 1ap0A16 LYS 33 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1ap0A16 LYS 33 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.62 1ap0A16 LYS 33 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 1ap0A16 LYS 33 HE3 -0.02 -0.10 -0.14 -0.04 2.99 2.68 1ap0A16 GLY 34 H -0.02 -0.07 0.08 -0.55 8.43 7.87 1ap0A16 GLY 34 HA2 -0.00 0.07 0.34 -0.51 4.01 3.90 1ap0A16 GLY 34 HA3 -0.00 0.31 0.83 -0.51 4.01 4.63 1ap0A16 LYS 35 H -0.02 -0.03 -0.04 -0.55 8.42 7.78 1ap0A16 LYS 35 HA 0.01 0.23 0.76 -0.75 4.32 4.56 1ap0A16 LYS 35 HB2 -0.02 -0.09 0.17 -0.04 1.87 1.89 1ap0A16 LYS 35 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 1ap0A16 LYS 35 HG2 0.01 0.07 -0.13 -0.04 1.46 1.36 1ap0A16 LYS 35 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.35 1ap0A16 LYS 35 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1ap0A16 LYS 35 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1ap0A16 LYS 35 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1ap0A16 LYS 35 HE3 0.02 0.04 -0.03 -0.04 2.99 2.97 1ap0A16 VAL 36 H 0.01 0.36 -0.06 -0.55 8.24 8.01 1ap0A16 VAL 36 HA -0.06 -0.05 0.37 -0.75 4.13 3.63 1ap0A16 VAL 36 HB 0.05 -0.04 0.17 -0.04 2.12 2.25 1ap0A16 VAL 36 HG13 -0.13 0.02 -0.11 -0.04 0.97 0.71 1ap0A16 VAL 36 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1ap0A16 GLU 37 H -0.08 0.26 0.34 -0.55 8.60 8.58 1ap0A16 GLU 37 HA 0.12 0.29 0.97 -0.75 4.29 4.92 1ap0A16 GLU 37 HB2 0.18 0.11 0.15 -0.04 2.09 2.49 1ap0A16 GLU 37 HB3 0.35 -0.11 -0.01 -0.04 1.99 2.18 1ap0A16 GLU 37 HG2 0.05 0.03 -0.30 -0.04 2.34 2.08 1ap0A16 GLU 37 HG3 -0.03 -0.02 0.11 -0.04 2.34 2.36 1ap0A16 TYR 38 H 0.28 0.40 0.27 -0.55 8.29 8.69 1ap0A16 TYR 38 HA 0.10 0.13 1.07 -0.75 4.56 5.11 1ap0A16 TYR 38 HB2 0.04 -0.01 0.07 -0.04 3.06 3.13 1ap0A16 TYR 38 HB3 -0.05 0.01 -0.03 -0.04 2.98 2.87 1ap0A16 TYR 38 HD2 0.04 0.03 -0.10 -0.04 7.15 7.07 1ap0A16 TYR 38 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 1ap0A16 LEU 39 H -0.18 0.36 0.23 -0.55 8.37 8.23 1ap0A16 LEU 39 HA -0.73 0.26 0.66 -0.75 4.35 3.79 1ap0A16 LEU 39 HB2 -2.97 -0.01 -0.06 -0.04 1.64 -1.43 1ap0A16 LEU 39 HB3 -0.76 -0.01 0.05 -0.04 1.64 0.88 1ap0A16 LEU 39 HG -0.77 -0.07 -0.01 -0.04 1.64 0.76 1ap0A16 LEU 39 HD13 -0.79 0.02 -0.10 -0.04 0.93 0.02 1ap0A16 LEU 39 HD23 -0.37 -0.04 -0.23 -0.04 0.89 0.21 1ap0A16 LEU 40 H -0.24 0.44 0.41 -0.55 8.37 8.44 1ap0A16 LEU 40 HA -0.36 0.02 1.19 -0.75 4.35 4.44 1ap0A16 LEU 40 HB2 -0.54 0.01 0.08 -0.04 1.64 1.14 1ap0A16 LEU 40 HB3 -0.57 0.06 0.17 -0.04 1.64 1.26 1ap0A16 LEU 40 HG -0.21 0.01 -0.71 -0.04 1.64 0.70 1ap0A16 LEU 40 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1ap0A16 LEU 40 HD23 -0.25 -0.02 -0.27 -0.04 0.89 0.30 1ap0A16 LYS 41 H -0.44 0.42 0.31 -0.55 8.42 8.16 1ap0A16 LYS 41 HA -0.18 0.03 0.70 -0.75 4.32 4.12 1ap0A16 LYS 41 HB2 -0.21 -0.06 -0.01 -0.04 1.87 1.55 1ap0A16 LYS 41 HB3 -0.10 0.05 -0.17 -0.04 1.79 1.53 1ap0A16 LYS 41 HG2 -0.25 -0.10 -0.05 -0.04 1.46 1.02 1ap0A16 LYS 41 HG3 -0.15 0.11 -0.07 -0.04 1.46 1.32 1ap0A16 LYS 41 HD2 -0.10 -0.19 -0.06 -0.04 1.69 1.30 1ap0A16 LYS 41 HD3 -0.16 -0.02 -0.13 -0.04 1.68 1.32 1ap0A16 LYS 41 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.86 1ap0A16 LYS 41 HE3 -0.06 0.45 0.21 -0.04 2.99 3.55 1ap0A16 TRP 42 H 0.10 0.05 0.10 -0.55 7.97 7.67 1ap0A16 TRP 42 HA 0.02 0.46 1.07 -0.75 4.62 5.42 1ap0A16 TRP 42 HB2 0.05 -0.12 0.17 -0.04 3.23 3.28 1ap0A16 TRP 42 HB3 0.11 -0.04 0.14 -0.04 3.23 3.39 1ap0A16 TRP 42 HD1 -0.12 -0.21 -0.15 -0.04 7.22 6.70 1ap0A16 TRP 42 HE1 -0.11 0.07 -0.13 -0.04 10.20 9.99 1ap0A16 TRP 42 HE3 0.13 -0.02 -0.39 -0.04 7.59 7.28 1ap0A16 TRP 42 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.33 1ap0A16 TRP 42 HZ3 0.08 0.02 -0.26 -0.04 7.13 6.93 1ap0A16 TRP 42 HH2 0.04 0.01 -0.09 -0.04 7.19 7.11 1ap0A16 LYS 43 H 0.14 0.41 0.11 -0.55 8.42 8.53 1ap0A16 LYS 43 HA 0.08 0.07 0.45 -0.75 4.32 4.16 1ap0A16 LYS 43 HB2 0.05 0.10 0.07 -0.04 1.87 2.04 1ap0A16 LYS 43 HB3 0.04 0.00 0.02 -0.04 1.79 1.81 1ap0A16 LYS 43 HG2 0.07 0.04 -0.10 -0.04 1.46 1.42 1ap0A16 LYS 43 HG3 0.14 -0.14 -0.11 -0.04 1.46 1.30 1ap0A16 LYS 43 HD2 0.06 0.03 -0.14 -0.04 1.69 1.60 1ap0A16 LYS 43 HD3 0.06 0.05 -0.29 -0.04 1.68 1.45 1ap0A16 LYS 43 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 1ap0A16 LYS 43 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.92 1ap0A16 GLY 44 H 0.29 -0.08 -0.39 -0.55 8.43 7.70 1ap0A16 GLY 44 HA2 0.08 0.20 0.47 -0.51 4.01 4.25 1ap0A16 GLY 44 HA3 0.21 -0.06 0.29 -0.51 4.01 3.94 1ap0A16 PHE 45 H 0.23 -0.04 -0.24 -0.55 8.34 7.74 1ap0A16 PHE 45 HA -0.07 0.25 0.71 -0.75 4.62 4.76 1ap0A16 PHE 45 HB2 -0.07 -0.15 0.20 -0.04 3.15 3.08 1ap0A16 PHE 45 HB3 -0.07 0.08 0.08 -0.04 3.06 3.11 1ap0A16 PHE 45 HD2 -0.39 -0.05 -0.01 -0.04 7.28 6.79 1ap0A16 PHE 45 HE2 -1.07 0.01 -0.02 -0.04 7.38 6.26 1ap0A16 PHE 45 HZ -0.23 0.03 -0.02 -0.04 7.32 7.06 1ap0A16 SER 46 H 0.21 -0.07 0.09 -0.55 8.46 8.15 1ap0A16 SER 46 HA 0.06 0.29 0.68 -0.75 4.49 4.77 1ap0A16 SER 46 HB2 0.05 0.06 0.12 -0.04 3.95 4.13 1ap0A16 SER 46 HB3 0.09 0.04 -0.21 -0.04 3.93 3.81 1ap0A16 ASP 47 H 0.12 0.30 0.11 -0.55 8.40 8.38 1ap0A16 ASP 47 HA 0.04 -0.11 0.09 -0.75 4.63 3.90 1ap0A16 ASP 47 HB2 0.02 0.10 -0.58 -0.04 2.71 2.22 1ap0A16 ASP 47 HB3 0.00 0.04 0.22 -0.04 2.70 2.93 1ap0A16 GLU 48 H 0.08 -0.08 -0.35 -0.55 8.60 7.70 1ap0A16 GLU 48 HA -0.02 -0.05 0.38 -0.75 4.29 3.85 1ap0A16 GLU 48 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 1ap0A16 GLU 48 HB3 -0.02 0.29 0.11 -0.04 1.99 2.33 1ap0A16 GLU 48 HG2 0.01 0.30 -0.33 -0.04 2.34 2.28 1ap0A16 GLU 48 HG3 0.01 -0.10 -0.11 -0.04 2.34 2.11 1ap0A16 ASP 49 H 0.09 -0.00 0.17 -0.55 8.40 8.12 1ap0A16 ASP 49 HA -0.10 0.27 0.83 -0.75 4.63 4.87 1ap0A16 ASP 49 HB2 -0.58 0.13 0.14 -0.04 2.71 2.37 1ap0A16 ASP 49 HB3 -0.24 -0.16 0.09 -0.04 2.70 2.36 1ap0A16 ASN 50 H -0.00 -0.14 -0.08 -0.55 8.53 7.77 1ap0A16 ASN 50 HA -0.16 -0.06 0.33 -0.75 4.76 4.12 1ap0A16 ASN 50 HB2 -0.04 0.12 -0.57 -0.04 2.88 2.36 1ap0A16 ASN 50 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 1ap0A16 ASN 50 HD21 -0.04 -0.00 -0.22 -0.04 7.03 6.73 1ap0A16 ASN 50 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 1ap0A16 THR 51 H -0.32 0.10 0.07 -0.55 8.28 7.59 1ap0A16 THR 51 HA 0.02 0.11 0.52 -0.75 4.39 4.29 1ap0A16 THR 51 HB 0.49 -0.06 0.01 -0.04 4.32 4.73 1ap0A16 THR 51 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 1ap0A16 TRP 52 H 0.31 0.21 0.07 -0.55 7.97 8.01 1ap0A16 TRP 52 HA 0.08 0.16 0.67 -0.75 4.62 4.78 1ap0A16 TRP 52 HB2 0.02 0.04 0.12 -0.04 3.23 3.37 1ap0A16 TRP 52 HB3 0.02 -0.01 -0.04 -0.04 3.23 3.15 1ap0A16 TRP 52 HD1 0.01 0.04 -0.03 -0.04 7.22 7.20 1ap0A16 TRP 52 HE1 -0.00 0.06 -0.11 -0.04 10.20 10.11 1ap0A16 TRP 52 HE3 -0.03 -0.04 -0.24 -0.04 7.59 7.24 1ap0A16 TRP 52 HZ2 -0.01 0.05 -0.11 -0.04 7.44 7.33 1ap0A16 TRP 52 HZ3 -0.05 -0.14 -0.36 -0.04 7.13 6.54 1ap0A16 TRP 52 HH2 -0.02 0.06 -0.20 -0.04 7.19 6.99 1ap0A16 GLU 53 H 0.23 0.34 0.26 -0.55 8.60 8.88 1ap0A16 GLU 53 HA 0.18 0.25 0.91 -0.75 4.29 4.86 1ap0A16 GLU 53 HB2 0.21 -0.03 0.04 -0.04 2.09 2.27 1ap0A16 GLU 53 HB3 0.18 0.07 0.02 -0.04 1.99 2.22 1ap0A16 GLU 53 HG2 0.18 0.08 -0.22 -0.04 2.34 2.34 1ap0A16 GLU 53 HG3 0.33 0.01 -0.22 -0.04 2.34 2.41 1ap0A16 PRO 54 HA 0.12 0.25 0.57 -0.51 4.44 4.87 1ap0A16 PRO 54 HB2 0.08 -0.10 0.01 -0.04 2.28 2.23 1ap0A16 PRO 54 HB3 0.08 0.10 0.08 -0.04 2.02 2.23 1ap0A16 PRO 54 HG2 0.08 0.01 0.07 -0.04 2.03 2.14 1ap0A16 PRO 54 HG3 0.07 0.11 0.06 -0.04 2.03 2.23 1ap0A16 PRO 54 HD2 0.12 0.11 0.17 -0.04 3.68 4.04 1ap0A16 PRO 54 HD3 0.12 0.23 0.22 -0.04 3.65 4.18 1ap0A16 GLU 55 H 0.17 0.52 0.27 -0.55 8.60 9.00 1ap0A16 GLU 55 HA 0.17 0.04 0.44 -0.75 4.29 4.19 1ap0A16 GLU 55 HB2 0.20 0.01 0.07 -0.04 2.09 2.33 1ap0A16 GLU 55 HB3 0.50 0.04 0.04 -0.04 1.99 2.52 1ap0A16 GLU 55 HG2 0.17 -0.01 0.04 -0.04 2.34 2.50 1ap0A16 GLU 55 HG3 0.13 -0.12 0.15 -0.04 2.34 2.46 1ap0A16 GLU 56 H 0.09 0.04 -0.34 -0.55 8.60 7.85 1ap0A16 GLU 56 HA 0.06 0.15 0.49 -0.75 4.29 4.23 1ap0A16 GLU 56 HB2 0.05 -0.01 -0.01 -0.04 2.09 2.08 1ap0A16 GLU 56 HB3 0.04 0.05 0.11 -0.04 1.99 2.16 1ap0A16 GLU 56 HG2 0.04 0.05 0.03 -0.04 2.34 2.43 1ap0A16 GLU 56 HG3 0.06 -0.06 -0.03 -0.04 2.34 2.27 1ap0A16 ASN 57 H 0.08 0.22 -0.58 -0.55 8.53 7.69 1ap0A16 ASN 57 HA 0.05 0.21 0.78 -0.75 4.76 5.04 1ap0A16 ASN 57 HB2 0.07 -0.08 -0.04 -0.04 2.88 2.78 1ap0A16 ASN 57 HB3 0.06 -0.02 0.04 -0.04 2.79 2.83 1ap0A16 ASN 57 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1ap0A16 ASN 57 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1ap0A16 LEU 58 H 0.07 0.04 -0.10 -0.55 8.37 7.84 1ap0A16 LEU 58 HA 0.08 0.08 0.57 -0.75 4.35 4.33 1ap0A16 LEU 58 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 1ap0A16 LEU 58 HB3 0.00 -0.17 -0.07 -0.04 1.64 1.36 1ap0A16 LEU 58 HG 0.13 0.06 -0.10 -0.04 1.64 1.68 1ap0A16 LEU 58 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.84 1ap0A16 LEU 58 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1ap0A16 ASP 59 H 0.04 0.13 0.09 -0.55 8.40 8.10 1ap0A16 ASP 59 HA 0.01 0.26 0.83 -0.75 4.63 4.97 1ap0A16 ASP 59 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 1ap0A16 ASP 59 HB3 0.01 0.00 0.19 -0.04 2.70 2.87 1ap0A16 CYS 60 H -0.03 0.13 -0.31 -0.55 8.50 7.74 1ap0A16 CYS 60 HA -0.04 0.27 0.93 -0.75 4.58 4.99 1ap0A16 CYS 60 HB2 -0.09 0.01 0.11 -0.04 2.97 2.96 1ap0A16 CYS 60 HB3 -0.10 -0.15 0.15 -0.04 2.97 2.83 1ap0A16 PRO 61 HA -0.09 0.10 0.45 -0.51 4.44 4.39 1ap0A16 PRO 61 HB2 -0.03 0.06 0.01 -0.04 2.28 2.29 1ap0A16 PRO 61 HB3 -0.03 0.09 0.04 -0.04 2.02 2.09 1ap0A16 PRO 61 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.99 1ap0A16 PRO 61 HG3 -0.01 0.12 -0.04 -0.04 2.03 2.06 1ap0A16 PRO 61 HD2 -0.03 0.16 0.06 -0.04 3.68 3.83 1ap0A16 PRO 61 HD3 -0.02 0.14 -0.58 -0.04 3.65 3.15 1ap0A16 ASP 62 H -0.05 0.10 -0.38 -0.55 8.40 7.52 1ap0A16 ASP 62 HA -0.03 0.21 0.59 -0.75 4.63 4.65 1ap0A16 ASP 62 HB2 -0.02 0.08 0.02 -0.04 2.71 2.74 1ap0A16 ASP 62 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1ap0A16 LEU 63 H -0.08 0.11 -0.15 -0.55 8.37 7.70 1ap0A16 LEU 63 HA -0.03 0.19 0.56 -0.75 4.35 4.31 1ap0A16 LEU 63 HB2 -0.14 0.08 -0.00 -0.04 1.64 1.54 1ap0A16 LEU 63 HB3 -0.10 -0.10 0.09 -0.04 1.64 1.49 1ap0A16 LEU 63 HG -0.09 -0.07 0.04 -0.04 1.64 1.48 1ap0A16 LEU 63 HD13 -0.14 0.04 -0.13 -0.04 0.93 0.65 1ap0A16 LEU 63 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.64 1ap0A16 ILE 64 H -0.14 0.26 -0.17 -0.55 8.25 7.65 1ap0A16 ILE 64 HA -0.21 0.10 0.41 -0.75 4.18 3.72 1ap0A16 ILE 64 HB -0.23 0.00 0.10 -0.04 1.89 1.72 1ap0A16 ILE 64 HG12 -1.20 -0.01 -0.02 -0.04 1.49 0.23 1ap0A16 ILE 64 HG13 -0.38 0.12 0.08 -0.04 1.21 1.00 1ap0A16 ILE 64 HG23 -0.38 0.01 -0.14 -0.04 0.93 0.39 1ap0A16 ILE 64 HD13 -0.53 -0.01 -0.07 -0.04 0.88 0.23 1ap0A16 ALA 65 H -0.05 0.29 -0.37 -0.55 8.40 7.71 1ap0A16 ALA 65 HA 0.02 0.09 0.59 -0.75 4.34 4.28 1ap0A16 ALA 65 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1ap0A16 GLU 66 H 0.01 0.05 -0.85 -0.55 8.60 7.27 1ap0A16 GLU 66 HA 0.01 0.15 0.81 -0.75 4.29 4.50 1ap0A16 GLU 66 HB2 -0.00 0.09 0.14 -0.04 2.09 2.28 1ap0A16 GLU 66 HB3 0.01 -0.10 0.28 -0.04 1.99 2.15 1ap0A16 GLU 66 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 1ap0A16 GLU 66 HG3 0.01 -0.03 0.16 -0.04 2.34 2.44 1ap0A16 PHE 67 H 0.14 0.33 -0.10 -0.55 8.34 8.16 1ap0A16 PHE 67 HA -0.01 0.18 0.79 -0.75 4.62 4.83 1ap0A16 PHE 67 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 1ap0A16 PHE 67 HB3 -0.01 0.05 0.09 -0.04 3.06 3.14 1ap0A16 PHE 67 HD2 0.03 -0.00 -0.15 -0.04 7.28 7.12 1ap0A16 PHE 67 HE2 0.03 -0.04 -0.02 -0.04 7.38 7.31 1ap0A16 PHE 67 HZ 0.02 0.01 0.05 -0.04 7.32 7.37 1ap0A16 LEU 68 H 0.08 0.09 -0.24 -0.55 8.37 7.76 1ap0A16 LEU 68 HA -0.05 0.18 0.74 -0.75 4.35 4.47 1ap0A16 LEU 68 HB2 0.11 -0.02 0.05 -0.04 1.64 1.74 1ap0A16 LEU 68 HB3 0.19 0.18 0.12 -0.04 1.64 2.08 1ap0A16 LEU 68 HG 0.04 -0.18 0.08 -0.04 1.64 1.54 1ap0A16 LEU 68 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.61 1ap0A16 LEU 68 HD23 0.08 0.04 -0.07 -0.04 0.89 0.90 1ap0A16 GLN 69 H -0.01 0.14 -0.21 -0.55 8.47 7.85 1ap0A16 GLN 69 HA -0.02 0.09 0.44 -0.75 4.36 4.12 1ap0A16 GLN 69 HB2 -0.00 0.08 0.15 -0.04 2.15 2.34 1ap0A16 GLN 69 HB3 -0.02 0.03 0.10 -0.04 2.02 2.10 1ap0A16 GLN 69 HG2 -0.01 0.04 -0.10 -0.04 2.40 2.29 1ap0A16 GLN 69 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 1ap0A16 GLN 69 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 1ap0A16 GLN 69 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1ap0A16 SER 70 H -0.07 0.18 -0.28 -0.55 8.46 7.74 1ap0A16 SER 70 HA -0.05 0.41 0.32 -0.75 4.49 4.42 1ap0A16 SER 70 HB2 -0.14 0.03 -0.05 -0.04 3.95 3.75 1ap0A16 SER 70 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.80 1ap0A16 GLN 71 H -0.22 0.12 -0.79 -0.55 8.47 7.03 1ap0A16 GLN 71 HA -0.17 -0.00 0.30 -0.75 4.36 3.74 1ap0A16 GLN 71 HB2 -0.38 0.19 0.12 -0.04 2.15 2.03 1ap0A16 GLN 71 HB3 -0.12 0.04 -0.05 -0.04 2.02 1.85 1ap0A16 GLN 71 HG2 -0.32 -0.01 0.05 -0.04 2.40 2.08 1ap0A16 GLN 71 HG3 -0.18 -0.03 0.05 -0.04 2.39 2.19 1ap0A16 GLN 71 HE21 -0.03 0.01 -0.09 -0.04 6.97 6.82 1ap0A16 GLN 71 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1ap0A16 LYS 72 H -0.07 0.34 -0.52 -0.55 8.42 7.62 1ap0A16 LYS 72 HA -0.03 0.10 0.68 -0.75 4.32 4.32 1ap0A16 LYS 72 HB2 -0.02 0.11 0.11 -0.04 1.87 2.02 1ap0A16 LYS 72 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.78 1ap0A16 LYS 72 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1ap0A16 LYS 72 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.39 1ap0A16 LYS 72 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1ap0A16 LYS 72 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1ap0A16 LYS 72 HE2 0.00 0.24 -0.05 -0.04 2.99 3.14 1ap0A16 LYS 72 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 1ap0A16 THR 73 H -0.04 0.29 -0.46 -0.55 8.28 7.52 1ap0A16 THR 73 HA -0.02 -0.14 0.53 -0.75 4.39 4.01 1ap0A16 THR 73 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 1ap0A16 THR 73 HG23 -0.02 -0.05 0.03 -0.04 1.22 1.14 1ap0A16 ALA 74 H -0.01 -0.21 0.13 -0.55 8.40 7.76 1ap0A16 ALA 74 HA -0.00 0.07 0.48 -0.75 4.34 4.14 1ap0A16 ALA 74 HB3 -0.01 0.06 0.06 -0.04 1.41 1.47 1ap0A16 HIS 75 H 0.05 0.17 0.18 -0.55 8.41 8.27 1ap0A16 HIS 75 HA -0.02 0.28 0.84 -0.75 4.63 4.97 1ap0A16 HIS 75 HB2 -0.02 0.02 -0.09 -0.04 3.26 3.13 1ap0A16 HIS 75 HB3 -0.03 0.01 0.00 -0.04 3.20 3.14 1ap0A16 HIS 75 HD2 -0.01 -0.00 0.05 -0.04 6.97 6.96 1ap0A16 HIS 75 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.72 1ap0A16 GLU 76 H -0.01 -0.24 0.14 -0.55 8.60 7.95 1ap0A16 GLU 76 HA -0.08 0.24 0.84 -0.75 4.29 4.53 1ap0A16 GLU 76 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1ap0A16 GLU 76 HB3 -0.01 0.04 0.07 -0.04 1.99 2.04 1ap0A16 GLU 76 HG2 0.07 -0.01 -0.21 -0.04 2.34 2.16 1ap0A16 GLU 76 HG3 0.01 0.07 0.02 -0.04 2.34 2.41 1ap0A16 THR 77 H -0.04 -0.33 0.02 -0.55 8.28 7.39 1ap0A16 THR 77 HA -0.04 0.26 0.90 -0.75 4.39 4.76 1ap0A16 THR 77 HB -0.02 -0.11 0.11 -0.04 4.32 4.25 1ap0A16 THR 77 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1ap0A16 ASP 78 H -0.03 -0.19 0.01 -0.55 8.40 7.65 1ap0A16 ASP 78 HA -0.02 0.03 0.27 -0.75 4.63 4.16 1ap0A16 ASP 78 HB2 -0.02 -0.14 -0.01 -0.04 2.71 2.49 1ap0A16 ASP 78 HB3 -0.01 0.07 -0.08 -0.04 2.70 2.64 1ap0A16 LYS 79 H -0.02 0.09 -0.02 -0.55 8.42 7.91 1ap0A16 LYS 79 HA -0.04 0.07 0.46 -0.75 4.32 4.05 1ap0A16 LYS 79 HB2 -0.05 0.29 -0.29 -0.04 1.87 1.78 1ap0A16 LYS 79 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.75 1ap0A16 LYS 79 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.30 1ap0A16 LYS 79 HG3 -0.03 -0.05 -0.07 -0.04 1.46 1.28 1ap0A16 LYS 79 HD2 -0.05 -0.06 -0.02 -0.04 1.69 1.52 1ap0A16 LYS 79 HD3 -0.08 0.13 -0.00 -0.04 1.68 1.68 1ap0A16 LYS 79 HE2 -0.04 0.06 -0.05 -0.04 2.99 2.91 1ap0A16 LYS 79 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.82 1ap0A16 SER 80 H -0.01 0.17 -0.01 -0.55 8.46 8.07 1ap0A16 SER 80 HA -0.00 0.04 0.20 -0.75 4.49 3.98 1ap0A16 SER 80 HB2 -0.01 0.22 0.23 -0.04 3.95 4.35 1ap0A16 SER 80 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93