============================================================================= 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 -0.365 20.110 16.338 -99.200 -91.000 TYR 14 0.840 11.917 12.236 7.658 -99.200 -91.000 TYR 31 0.840 -1.521 -3.994 2.218 -99.200 -91.000 TRP 35 1.040 8.264 3.659 1.483 -99.200 -91.000 TRP6 35 1.020 7.147 3.689 3.604 -99.200 -91.000 PHE 38 1.000 13.781 7.320 2.540 -99.200 -91.000 TRP 45 1.040 6.927 -5.326 -2.320 -99.200 -91.000 TRP6 45 1.020 4.741 -5.657 -3.233 -99.200 -91.000 PHE 60 1.000 -4.085 -0.179 -4.922 -99.200 -91.000 HIS 68 0.900 -12.284 -7.095 -12.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A3 HIS 8 HA -0.01 -0.04 0.18 -0.75 4.63 4.01 1ap0A3 HIS 8 HB2 -0.01 -0.06 0.09 -0.04 3.26 3.25 1ap0A3 HIS 8 HB3 -0.00 -0.01 -0.07 -0.04 3.20 3.07 1ap0A3 HIS 8 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 1ap0A3 HIS 8 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1ap0A3 MET 9 H 0.10 0.08 0.07 -0.55 8.47 8.17 1ap0A3 MET 9 HA 0.04 -0.03 0.42 -0.75 4.52 4.19 1ap0A3 MET 9 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 1ap0A3 MET 9 HB3 0.04 -0.04 0.13 -0.04 2.03 2.11 1ap0A3 MET 9 HG2 0.03 -0.04 0.03 -0.04 2.63 2.60 1ap0A3 MET 9 HG3 0.02 0.02 -0.07 -0.04 2.56 2.49 1ap0A3 MET 9 HE3 0.01 -0.02 0.01 -0.04 2.10 2.05 1ap0A3 VAL 10 H 0.02 0.02 0.18 -0.55 8.24 7.91 1ap0A3 VAL 10 HA 0.01 0.11 0.45 -0.75 4.13 3.95 1ap0A3 VAL 10 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1ap0A3 VAL 10 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1ap0A3 VAL 10 HG23 0.01 -0.02 0.09 -0.04 0.95 0.99 1ap0A3 GLU 11 H 0.01 0.20 0.10 -0.55 8.60 8.36 1ap0A3 GLU 11 HA 0.00 0.13 0.91 -0.75 4.29 4.58 1ap0A3 GLU 11 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1ap0A3 GLU 11 HB3 0.00 -0.02 0.23 -0.04 1.99 2.16 1ap0A3 GLU 11 HG2 0.00 -0.03 0.04 -0.04 2.34 2.30 1ap0A3 GLU 11 HG3 0.00 0.07 -0.11 -0.04 2.34 2.26 1ap0A3 GLU 12 H 0.01 0.13 -0.12 -0.55 8.60 8.06 1ap0A3 GLU 12 HA 0.00 0.00 0.30 -0.75 4.29 3.84 1ap0A3 GLU 12 HB2 0.00 0.16 -0.38 -0.04 2.09 1.83 1ap0A3 GLU 12 HB3 0.00 -0.12 0.12 -0.04 1.99 1.95 1ap0A3 GLU 12 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1ap0A3 GLU 12 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 1ap0A3 VAL 13 H 0.01 0.10 0.04 -0.55 8.24 7.83 1ap0A3 VAL 13 HA 0.01 0.25 0.86 -0.75 4.13 4.49 1ap0A3 VAL 13 HB 0.01 0.01 0.16 -0.04 2.12 2.26 1ap0A3 VAL 13 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.76 1ap0A3 VAL 13 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1ap0A3 LEU 14 H 0.01 0.40 -0.02 -0.55 8.37 8.21 1ap0A3 LEU 14 HA 0.01 0.09 0.53 -0.75 4.35 4.22 1ap0A3 LEU 14 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1ap0A3 LEU 14 HB3 0.01 0.09 -0.23 -0.04 1.64 1.46 1ap0A3 LEU 14 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 1ap0A3 LEU 14 HD13 0.01 0.00 -0.30 -0.04 0.93 0.60 1ap0A3 LEU 14 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1ap0A3 GLU 15 H 0.01 0.19 0.06 -0.55 8.60 8.31 1ap0A3 GLU 15 HA 0.01 0.15 0.90 -0.75 4.29 4.60 1ap0A3 GLU 15 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1ap0A3 GLU 15 HB3 0.03 0.07 0.05 -0.04 1.99 2.09 1ap0A3 GLU 15 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1ap0A3 GLU 15 HG3 0.01 0.07 -0.48 -0.04 2.34 1.90 1ap0A3 GLU 16 H 0.01 0.13 -0.03 -0.55 8.60 8.16 1ap0A3 GLU 16 HA 0.01 0.08 0.38 -0.75 4.29 4.00 1ap0A3 GLU 16 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 1ap0A3 GLU 16 HB3 0.01 -0.06 0.18 -0.04 1.99 2.07 1ap0A3 GLU 16 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1ap0A3 GLU 16 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1ap0A3 GLU 17 H 0.01 0.08 0.09 -0.55 8.60 8.23 1ap0A3 GLU 17 HA 0.01 0.08 0.51 -0.75 4.29 4.13 1ap0A3 GLU 17 HB2 0.00 -0.05 0.14 -0.04 2.09 2.15 1ap0A3 GLU 17 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 1ap0A3 GLU 17 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1ap0A3 GLU 17 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.28 1ap0A3 GLU 18 H 0.03 0.16 0.17 -0.55 8.60 8.41 1ap0A3 GLU 18 HA 0.05 0.04 0.40 -0.75 4.29 4.02 1ap0A3 GLU 18 HB2 0.07 0.04 0.09 -0.04 2.09 2.25 1ap0A3 GLU 18 HB3 0.07 -0.06 0.10 -0.04 1.99 2.06 1ap0A3 GLU 18 HG2 0.20 0.01 -0.24 -0.04 2.34 2.27 1ap0A3 GLU 18 HG3 0.11 0.03 -0.01 -0.04 2.34 2.44 1ap0A3 GLU 19 H 0.03 0.20 0.17 -0.55 8.60 8.45 1ap0A3 GLU 19 HA -0.03 0.09 0.90 -0.75 4.29 4.50 1ap0A3 GLU 19 HB2 -0.03 0.05 -0.04 -0.04 2.09 2.04 1ap0A3 GLU 19 HB3 -0.03 -0.00 0.16 -0.04 1.99 2.07 1ap0A3 GLU 19 HG2 -0.15 -0.02 -0.13 -0.04 2.34 2.00 1ap0A3 GLU 19 HG3 -0.08 -0.00 -0.02 -0.04 2.34 2.20 1ap0A3 GLU 20 H -0.02 0.11 0.01 -0.55 8.60 8.15 1ap0A3 GLU 20 HA 0.06 -0.05 0.31 -0.75 4.29 3.86 1ap0A3 GLU 20 HB2 -0.28 0.07 -0.60 -0.04 2.09 1.24 1ap0A3 GLU 20 HB3 -0.09 0.02 -0.10 -0.04 1.99 1.79 1ap0A3 GLU 20 HG2 -2.16 -0.01 -0.09 -0.04 2.34 0.03 1ap0A3 GLU 20 HG3 -0.73 -0.03 0.01 -0.04 2.34 1.55 1ap0A3 TYR 21 H 0.63 0.06 0.06 -0.55 8.29 8.49 1ap0A3 TYR 21 HA 0.11 0.23 0.82 -0.75 4.56 4.96 1ap0A3 TYR 21 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 1ap0A3 TYR 21 HB3 0.04 -0.04 0.16 -0.04 2.98 3.11 1ap0A3 TYR 21 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 1ap0A3 TYR 21 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 1ap0A3 VAL 22 H 0.44 0.21 0.22 -0.55 8.24 8.56 1ap0A3 VAL 22 HA 0.17 0.22 0.80 -0.75 4.13 4.56 1ap0A3 VAL 22 HB 0.09 -0.07 -0.04 -0.04 2.12 2.05 1ap0A3 VAL 22 HG13 -0.01 0.00 0.10 -0.04 0.97 1.02 1ap0A3 VAL 22 HG23 -0.04 0.05 -0.28 -0.04 0.95 0.63 1ap0A3 VAL 23 H -0.01 0.19 0.16 -0.55 8.24 8.03 1ap0A3 VAL 23 HA -0.66 0.27 0.90 -0.75 4.13 3.89 1ap0A3 VAL 23 HB -0.33 -0.01 -0.02 -0.04 2.12 1.72 1ap0A3 VAL 23 HG13 -1.21 -0.06 0.06 -0.04 0.97 -0.29 1ap0A3 VAL 23 HG23 -0.23 -0.00 -0.09 -0.04 0.95 0.60 1ap0A3 GLU 24 H -0.46 0.21 -0.02 -0.55 8.60 7.79 1ap0A3 GLU 24 HA -0.11 0.24 0.79 -0.75 4.29 4.46 1ap0A3 GLU 24 HB2 -0.11 -0.13 -0.09 -0.04 2.09 1.73 1ap0A3 GLU 24 HB3 -0.14 0.02 -0.03 -0.04 1.99 1.80 1ap0A3 GLU 24 HG2 -0.06 0.07 0.08 -0.04 2.34 2.39 1ap0A3 GLU 24 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1ap0A3 LYS 25 H -0.34 -0.02 0.19 -0.55 8.42 7.70 1ap0A3 LYS 25 HA -0.15 0.04 0.29 -0.75 4.32 3.75 1ap0A3 LYS 25 HB2 -0.10 -0.01 -0.58 -0.04 1.87 1.14 1ap0A3 LYS 25 HB3 -0.08 0.07 -0.11 -0.04 1.79 1.62 1ap0A3 LYS 25 HG2 -0.05 -0.11 0.15 -0.04 1.46 1.41 1ap0A3 LYS 25 HG3 -0.07 0.23 0.29 -0.04 1.46 1.87 1ap0A3 LYS 25 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1ap0A3 LYS 25 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1ap0A3 LYS 25 HE2 -0.03 0.00 0.06 -0.04 2.99 2.98 1ap0A3 LYS 25 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.94 1ap0A3 VAL 26 H -0.10 0.20 0.14 -0.55 8.24 7.92 1ap0A3 VAL 26 HA -0.27 0.10 0.91 -0.75 4.13 4.11 1ap0A3 VAL 26 HB -0.22 0.06 0.09 -0.04 2.12 2.00 1ap0A3 VAL 26 HG13 -0.19 0.06 -0.02 -0.04 0.97 0.78 1ap0A3 VAL 26 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.59 1ap0A3 LEU 27 H -0.33 0.41 0.43 -0.55 8.37 8.34 1ap0A3 LEU 27 HA -0.16 0.15 0.73 -0.75 4.35 4.32 1ap0A3 LEU 27 HB2 -0.22 -0.01 -0.00 -0.04 1.64 1.36 1ap0A3 LEU 27 HB3 -0.10 0.02 0.05 -0.04 1.64 1.56 1ap0A3 LEU 27 HG -0.17 -0.07 -0.22 -0.04 1.64 1.14 1ap0A3 LEU 27 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 1ap0A3 LEU 27 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.75 1ap0A3 ASP 28 H -0.48 0.38 0.26 -0.55 8.40 8.02 1ap0A3 ASP 28 HA -0.47 0.16 0.43 -0.75 4.63 3.99 1ap0A3 ASP 28 HB2 -0.17 -0.11 -0.25 -0.04 2.71 2.14 1ap0A3 ASP 28 HB3 0.06 -0.05 0.10 -0.04 2.70 2.77 1ap0A3 ARG 29 H 0.06 0.34 0.21 -0.55 8.46 8.52 1ap0A3 ARG 29 HA 0.02 -0.15 0.53 -0.75 4.34 3.99 1ap0A3 ARG 29 HB2 -0.85 0.20 0.24 -0.04 1.90 1.45 1ap0A3 ARG 29 HB3 -0.13 0.06 -0.18 -0.04 1.80 1.51 1ap0A3 ARG 29 HG2 0.08 -0.07 -0.10 -0.04 1.67 1.54 1ap0A3 ARG 29 HG3 -0.05 0.05 -0.32 -0.04 1.67 1.32 1ap0A3 ARG 29 HD2 0.10 0.01 -0.05 -0.04 3.22 3.23 1ap0A3 ARG 29 HD3 0.31 -0.02 -0.12 -0.04 3.22 3.35 1ap0A3 ARG 30 H 0.02 0.39 0.07 -0.55 8.46 8.39 1ap0A3 ARG 30 HA -0.00 0.23 0.59 -0.75 4.34 4.40 1ap0A3 ARG 30 HB2 -0.13 -0.03 0.17 -0.04 1.90 1.86 1ap0A3 ARG 30 HB3 -0.04 0.11 -0.21 -0.04 1.80 1.63 1ap0A3 ARG 30 HG2 0.10 -0.10 -0.25 -0.04 1.67 1.37 1ap0A3 ARG 30 HG3 -0.18 -0.07 -0.30 -0.04 1.67 1.07 1ap0A3 ARG 30 HD2 -0.65 0.08 -0.09 -0.04 3.22 2.51 1ap0A3 ARG 30 HD3 -2.43 -0.01 -0.18 -0.04 3.22 0.56 1ap0A3 VAL 31 H -0.08 0.33 0.16 -0.55 8.24 8.11 1ap0A3 VAL 31 HA -0.03 -0.14 0.92 -0.75 4.13 4.13 1ap0A3 VAL 31 HB -0.03 0.11 -0.01 -0.04 2.12 2.15 1ap0A3 VAL 31 HG13 -0.01 -0.05 -0.24 -0.04 0.97 0.63 1ap0A3 VAL 31 HG23 -0.01 0.10 -0.00 -0.04 0.95 1.00 1ap0A3 VAL 32 H -0.02 -0.07 0.18 -0.55 8.24 7.79 1ap0A3 VAL 32 HA -0.07 0.26 0.72 -0.75 4.13 4.29 1ap0A3 VAL 32 HB -0.01 -0.14 0.06 -0.04 2.12 1.99 1ap0A3 VAL 32 HG13 -0.04 0.04 0.06 -0.04 0.97 0.99 1ap0A3 VAL 32 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 1ap0A3 LYS 33 H -0.01 -0.21 -0.05 -0.55 8.42 7.59 1ap0A3 LYS 33 HA -0.01 0.14 0.31 -0.75 4.32 4.01 1ap0A3 LYS 33 HB2 -0.01 0.29 0.41 -0.04 1.87 2.51 1ap0A3 LYS 33 HB3 -0.01 -0.19 -0.24 -0.04 1.79 1.32 1ap0A3 LYS 33 HG2 0.00 -0.03 -0.25 -0.04 1.46 1.13 1ap0A3 LYS 33 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 1ap0A3 LYS 33 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1ap0A3 LYS 33 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1ap0A3 LYS 33 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1ap0A3 LYS 33 HE3 -0.01 0.04 0.05 -0.04 2.99 3.02 1ap0A3 GLY 34 H 0.01 0.01 0.12 -0.55 8.43 8.02 1ap0A3 GLY 34 HA2 0.02 0.22 0.63 -0.51 4.01 4.37 1ap0A3 GLY 34 HA3 0.01 0.11 0.32 -0.51 4.01 3.95 1ap0A3 LYS 35 H 0.02 -0.28 0.21 -0.55 8.42 7.82 1ap0A3 LYS 35 HA 0.05 0.32 0.95 -0.75 4.32 4.88 1ap0A3 LYS 35 HB2 0.04 -0.11 0.01 -0.04 1.87 1.77 1ap0A3 LYS 35 HB3 0.05 0.03 0.08 -0.04 1.79 1.91 1ap0A3 LYS 35 HG2 0.03 0.12 -0.33 -0.04 1.46 1.24 1ap0A3 LYS 35 HG3 0.02 -0.07 -0.06 -0.04 1.46 1.31 1ap0A3 LYS 35 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1ap0A3 LYS 35 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.65 1ap0A3 LYS 35 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1ap0A3 LYS 35 HE3 0.03 0.03 0.01 -0.04 2.99 3.03 1ap0A3 VAL 36 H 0.03 -0.33 0.13 -0.55 8.24 7.52 1ap0A3 VAL 36 HA -0.00 0.04 0.64 -0.75 4.13 4.05 1ap0A3 VAL 36 HB 0.15 0.16 -0.03 -0.04 2.12 2.36 1ap0A3 VAL 36 HG13 0.05 0.04 -0.04 -0.04 0.97 0.99 1ap0A3 VAL 36 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.84 1ap0A3 GLU 37 H -0.01 0.12 0.03 -0.55 8.60 8.20 1ap0A3 GLU 37 HA 0.22 0.27 0.68 -0.75 4.29 4.70 1ap0A3 GLU 37 HB2 0.09 -0.14 -0.14 -0.04 2.09 1.86 1ap0A3 GLU 37 HB3 0.47 -0.02 -0.17 -0.04 1.99 2.23 1ap0A3 GLU 37 HG2 0.36 -0.05 -0.48 -0.04 2.34 2.13 1ap0A3 GLU 37 HG3 0.19 0.03 -0.50 -0.04 2.34 2.02 1ap0A3 TYR 38 H 0.35 0.27 0.20 -0.55 8.29 8.57 1ap0A3 TYR 38 HA 0.05 0.05 0.88 -0.75 4.56 4.79 1ap0A3 TYR 38 HB2 0.04 0.03 0.03 -0.04 3.06 3.11 1ap0A3 TYR 38 HB3 -0.08 -0.02 -0.02 -0.04 2.98 2.82 1ap0A3 TYR 38 HD2 0.00 0.00 -0.18 -0.04 7.15 6.93 1ap0A3 TYR 38 HE2 0.06 0.01 -0.04 -0.04 6.85 6.85 1ap0A3 LEU 39 H -0.47 0.47 0.12 -0.55 8.37 7.95 1ap0A3 LEU 39 HA -0.82 0.43 0.95 -0.75 4.35 4.15 1ap0A3 LEU 39 HB2 -3.85 -0.01 -0.13 -0.04 1.64 -2.40 1ap0A3 LEU 39 HB3 -1.05 -0.06 0.02 -0.04 1.64 0.51 1ap0A3 LEU 39 HG -0.62 0.02 -0.04 -0.04 1.64 0.95 1ap0A3 LEU 39 HD13 -0.85 0.01 -0.15 -0.04 0.93 -0.11 1ap0A3 LEU 39 HD23 -0.31 -0.01 -0.15 -0.04 0.89 0.38 1ap0A3 LEU 40 H -0.20 0.43 0.36 -0.55 8.37 8.42 1ap0A3 LEU 40 HA -0.33 0.03 1.14 -0.75 4.35 4.44 1ap0A3 LEU 40 HB2 -0.70 0.06 0.05 -0.04 1.64 1.02 1ap0A3 LEU 40 HB3 -0.45 0.07 0.06 -0.04 1.64 1.28 1ap0A3 LEU 40 HG -0.21 0.07 -0.76 -0.04 1.64 0.69 1ap0A3 LEU 40 HD13 0.02 0.07 -0.18 -0.04 0.93 0.80 1ap0A3 LEU 40 HD23 -0.21 -0.02 -0.17 -0.04 0.89 0.45 1ap0A3 LYS 41 H -0.43 0.38 0.37 -0.55 8.42 8.18 1ap0A3 LYS 41 HA -0.13 0.04 0.75 -0.75 4.32 4.23 1ap0A3 LYS 41 HB2 -0.19 0.10 0.11 -0.04 1.87 1.85 1ap0A3 LYS 41 HB3 -0.15 -0.02 0.03 -0.04 1.79 1.61 1ap0A3 LYS 41 HG2 0.01 -0.13 -0.21 -0.04 1.46 1.09 1ap0A3 LYS 41 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1ap0A3 LYS 41 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.48 1ap0A3 LYS 41 HD3 -0.01 0.20 -0.20 -0.04 1.68 1.62 1ap0A3 LYS 41 HE2 -0.04 -0.11 0.02 -0.04 2.99 2.82 1ap0A3 LYS 41 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1ap0A3 TRP 42 H 0.12 0.13 0.09 -0.55 7.97 7.77 1ap0A3 TRP 42 HA 0.11 0.25 0.88 -0.75 4.62 5.10 1ap0A3 TRP 42 HB2 0.16 -0.10 0.08 -0.04 3.23 3.33 1ap0A3 TRP 42 HB3 0.37 0.05 0.08 -0.04 3.23 3.69 1ap0A3 TRP 42 HD1 -0.05 -0.16 -0.30 -0.04 7.22 6.66 1ap0A3 TRP 42 HE1 -0.10 0.00 -0.09 -0.04 10.20 9.97 1ap0A3 TRP 42 HE3 0.13 0.13 -0.21 -0.04 7.59 7.60 1ap0A3 TRP 42 HZ2 -0.04 -0.00 -0.07 -0.04 7.44 7.29 1ap0A3 TRP 42 HZ3 0.03 0.03 -0.25 -0.04 7.13 6.90 1ap0A3 TRP 42 HH2 -0.01 -0.02 -0.08 -0.04 7.19 7.04 1ap0A3 LYS 43 H 0.18 0.25 0.05 -0.55 8.42 8.35 1ap0A3 LYS 43 HA 0.09 0.14 0.58 -0.75 4.32 4.37 1ap0A3 LYS 43 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 1ap0A3 LYS 43 HB3 0.04 0.01 0.03 -0.04 1.79 1.83 1ap0A3 LYS 43 HG2 0.06 0.07 -0.09 -0.04 1.46 1.46 1ap0A3 LYS 43 HG3 0.16 -0.06 0.08 -0.04 1.46 1.60 1ap0A3 LYS 43 HD2 0.20 -0.01 -0.14 -0.04 1.69 1.70 1ap0A3 LYS 43 HD3 0.05 0.04 -0.51 -0.04 1.68 1.22 1ap0A3 LYS 43 HE2 0.05 0.02 -0.07 -0.04 2.99 2.94 1ap0A3 LYS 43 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1ap0A3 GLY 44 H -0.06 0.17 0.12 -0.55 8.43 8.12 1ap0A3 GLY 44 HA2 -0.27 0.04 0.36 -0.51 4.01 3.63 1ap0A3 GLY 44 HA3 -0.63 0.19 0.80 -0.51 4.01 3.86 1ap0A3 PHE 45 H -0.08 0.16 -0.33 -0.55 8.34 7.54 1ap0A3 PHE 45 HA 0.00 0.24 0.92 -0.75 4.62 5.02 1ap0A3 PHE 45 HB2 0.06 -0.02 0.01 -0.04 3.15 3.16 1ap0A3 PHE 45 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 1ap0A3 PHE 45 HD2 0.08 0.11 -0.09 -0.04 7.28 7.33 1ap0A3 PHE 45 HE2 0.07 -0.04 -0.02 -0.04 7.38 7.35 1ap0A3 PHE 45 HZ 0.02 -0.11 -0.03 -0.04 7.32 7.16 1ap0A3 SER 46 H 0.20 0.22 0.25 -0.55 8.46 8.58 1ap0A3 SER 46 HA 0.07 0.12 0.30 -0.75 4.49 4.22 1ap0A3 SER 46 HB2 0.08 -0.14 0.05 -0.04 3.95 3.90 1ap0A3 SER 46 HB3 0.08 0.22 0.23 -0.04 3.93 4.42 1ap0A3 ASP 47 H 0.05 0.26 0.07 -0.55 8.40 8.23 1ap0A3 ASP 47 HA 0.04 0.15 0.75 -0.75 4.63 4.82 1ap0A3 ASP 47 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 1ap0A3 ASP 47 HB3 0.02 0.06 0.13 -0.04 2.70 2.86 1ap0A3 GLU 48 H 0.09 0.07 -0.63 -0.55 8.60 7.59 1ap0A3 GLU 48 HA 0.03 -0.07 0.33 -0.75 4.29 3.83 1ap0A3 GLU 48 HB2 0.03 -0.00 0.09 -0.04 2.09 2.17 1ap0A3 GLU 48 HB3 0.01 0.25 0.35 -0.04 1.99 2.56 1ap0A3 GLU 48 HG2 0.03 0.09 -0.28 -0.04 2.34 2.13 1ap0A3 GLU 48 HG3 0.04 -0.22 -0.40 -0.04 2.34 1.73 1ap0A3 ASP 49 H 0.16 0.04 0.11 -0.55 8.40 8.17 1ap0A3 ASP 49 HA 0.07 0.21 0.68 -0.75 4.63 4.84 1ap0A3 ASP 49 HB2 0.20 -0.09 0.04 -0.04 2.71 2.82 1ap0A3 ASP 49 HB3 0.14 0.05 -0.10 -0.04 2.70 2.75 1ap0A3 ASN 50 H 0.09 -0.12 -0.13 -0.55 8.53 7.82 1ap0A3 ASN 50 HA -0.05 -0.05 0.33 -0.75 4.76 4.24 1ap0A3 ASN 50 HB2 0.08 0.25 0.05 -0.04 2.88 3.21 1ap0A3 ASN 50 HB3 0.09 -0.04 -0.03 -0.04 2.79 2.76 1ap0A3 ASN 50 HD21 0.08 -0.01 -0.09 -0.04 7.03 6.97 1ap0A3 ASN 50 HD22 0.04 0.02 -0.10 -0.04 7.74 7.66 1ap0A3 THR 51 H -0.10 0.14 0.15 -0.55 8.28 7.92 1ap0A3 THR 51 HA 0.08 0.15 0.69 -0.75 4.39 4.56 1ap0A3 THR 51 HB 0.39 -0.04 -0.04 -0.04 4.32 4.59 1ap0A3 THR 51 HG23 -0.23 0.03 -0.04 -0.04 1.22 0.95 1ap0A3 TRP 52 H 0.32 0.20 0.06 -0.55 7.97 8.01 1ap0A3 TRP 52 HA 0.10 0.39 0.81 -0.75 4.62 5.17 1ap0A3 TRP 52 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 1ap0A3 TRP 52 HB3 0.02 -0.07 -0.08 -0.04 3.23 3.07 1ap0A3 TRP 52 HD1 0.02 0.05 -0.10 -0.04 7.22 7.15 1ap0A3 TRP 52 HE1 0.01 0.05 -0.14 -0.04 10.20 10.08 1ap0A3 TRP 52 HE3 -0.04 -0.07 -0.36 -0.04 7.59 7.08 1ap0A3 TRP 52 HZ2 -0.01 0.05 -0.12 -0.04 7.44 7.31 1ap0A3 TRP 52 HZ3 -0.10 -0.14 -0.42 -0.04 7.13 6.42 1ap0A3 TRP 52 HH2 -0.05 0.07 -0.18 -0.04 7.19 6.99 1ap0A3 GLU 53 H 0.23 0.54 0.32 -0.55 8.60 9.15 1ap0A3 GLU 53 HA 0.15 0.21 0.90 -0.75 4.29 4.80 1ap0A3 GLU 53 HB2 0.25 -0.00 0.08 -0.04 2.09 2.38 1ap0A3 GLU 53 HB3 0.16 0.06 -0.00 -0.04 1.99 2.17 1ap0A3 GLU 53 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.34 1ap0A3 GLU 53 HG3 0.06 0.05 0.04 -0.04 2.34 2.46 1ap0A3 PRO 54 HA 0.17 0.22 0.53 -0.51 4.44 4.84 1ap0A3 PRO 54 HB2 0.08 -0.10 0.06 -0.04 2.28 2.28 1ap0A3 PRO 54 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1ap0A3 PRO 54 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 1ap0A3 PRO 54 HG3 0.06 0.10 0.07 -0.04 2.03 2.22 1ap0A3 PRO 54 HD2 0.09 0.09 0.23 -0.04 3.68 4.05 1ap0A3 PRO 54 HD3 0.10 0.23 0.25 -0.04 3.65 4.18 1ap0A3 GLU 55 H 0.18 0.63 0.35 -0.55 8.60 9.22 1ap0A3 GLU 55 HA 0.05 0.05 0.57 -0.75 4.29 4.21 1ap0A3 GLU 55 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 1ap0A3 GLU 55 HB3 0.28 0.04 0.13 -0.04 1.99 2.39 1ap0A3 GLU 55 HG2 0.20 0.03 0.12 -0.04 2.34 2.65 1ap0A3 GLU 55 HG3 0.13 -0.03 0.23 -0.04 2.34 2.64 1ap0A3 GLU 56 H 0.08 0.01 -0.34 -0.55 8.60 7.79 1ap0A3 GLU 56 HA 0.04 0.18 0.57 -0.75 4.29 4.32 1ap0A3 GLU 56 HB2 0.04 -0.03 0.00 -0.04 2.09 2.06 1ap0A3 GLU 56 HB3 0.03 0.03 0.14 -0.04 1.99 2.16 1ap0A3 GLU 56 HG2 0.05 0.07 -0.01 -0.04 2.34 2.40 1ap0A3 GLU 56 HG3 0.06 -0.06 0.11 -0.04 2.34 2.41 1ap0A3 ASN 57 H 0.05 0.04 -0.51 -0.55 8.53 7.56 1ap0A3 ASN 57 HA 0.03 0.20 0.76 -0.75 4.76 5.00 1ap0A3 ASN 57 HB2 0.05 -0.03 0.01 -0.04 2.88 2.87 1ap0A3 ASN 57 HB3 0.03 0.00 -0.00 -0.04 2.79 2.78 1ap0A3 ASN 57 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1ap0A3 ASN 57 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.57 1ap0A3 LEU 58 H 0.06 0.25 0.12 -0.55 8.37 8.25 1ap0A3 LEU 58 HA 0.08 -0.01 0.35 -0.75 4.35 4.01 1ap0A3 LEU 58 HB2 0.04 0.18 0.14 -0.04 1.64 1.96 1ap0A3 LEU 58 HB3 -0.01 -0.14 -0.07 -0.04 1.64 1.39 1ap0A3 LEU 58 HG 0.14 0.01 0.01 -0.04 1.64 1.77 1ap0A3 LEU 58 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.91 1ap0A3 LEU 58 HD23 0.22 -0.02 0.00 -0.04 0.89 1.05 1ap0A3 ASP 59 H 0.05 0.11 0.11 -0.55 8.40 8.11 1ap0A3 ASP 59 HA -0.00 0.25 0.83 -0.75 4.63 4.95 1ap0A3 ASP 59 HB2 0.01 -0.03 0.23 -0.04 2.71 2.88 1ap0A3 ASP 59 HB3 0.01 0.12 0.04 -0.04 2.70 2.84 1ap0A3 CYS 60 H -0.03 0.18 -0.45 -0.55 8.50 7.66 1ap0A3 CYS 60 HA -0.04 0.28 0.95 -0.75 4.58 5.02 1ap0A3 CYS 60 HB2 -0.08 0.01 0.15 -0.04 2.97 3.00 1ap0A3 CYS 60 HB3 -0.08 -0.11 0.13 -0.04 2.97 2.87 1ap0A3 PRO 61 HA -0.08 0.10 0.42 -0.51 4.44 4.38 1ap0A3 PRO 61 HB2 -0.03 0.05 0.03 -0.04 2.28 2.30 1ap0A3 PRO 61 HB3 -0.04 0.10 0.04 -0.04 2.02 2.08 1ap0A3 PRO 61 HG2 -0.02 0.05 -0.05 -0.04 2.03 1.97 1ap0A3 PRO 61 HG3 -0.02 0.11 -0.04 -0.04 2.03 2.05 1ap0A3 PRO 61 HD2 -0.03 0.15 0.08 -0.04 3.68 3.84 1ap0A3 PRO 61 HD3 -0.03 0.15 -0.67 -0.04 3.65 3.07 1ap0A3 ASP 62 H -0.05 0.07 -0.52 -0.55 8.40 7.35 1ap0A3 ASP 62 HA -0.02 0.22 0.60 -0.75 4.63 4.68 1ap0A3 ASP 62 HB2 -0.03 0.07 0.03 -0.04 2.71 2.74 1ap0A3 ASP 62 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 1ap0A3 LEU 63 H -0.07 0.13 -0.09 -0.55 8.37 7.80 1ap0A3 LEU 63 HA -0.02 0.20 0.62 -0.75 4.35 4.39 1ap0A3 LEU 63 HB2 -0.12 0.09 0.01 -0.04 1.64 1.57 1ap0A3 LEU 63 HB3 -0.09 -0.12 0.08 -0.04 1.64 1.46 1ap0A3 LEU 63 HG -0.10 -0.05 0.04 -0.04 1.64 1.49 1ap0A3 LEU 63 HD13 -0.18 0.03 -0.18 -0.04 0.93 0.56 1ap0A3 LEU 63 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 1ap0A3 ILE 64 H -0.10 0.29 -0.06 -0.55 8.25 7.84 1ap0A3 ILE 64 HA -0.05 0.10 0.43 -0.75 4.18 3.90 1ap0A3 ILE 64 HB -0.17 -0.00 0.06 -0.04 1.89 1.73 1ap0A3 ILE 64 HG12 -0.54 -0.02 -0.01 -0.04 1.49 0.87 1ap0A3 ILE 64 HG13 -0.23 0.18 0.14 -0.04 1.21 1.25 1ap0A3 ILE 64 HG23 -0.52 0.02 -0.04 -0.04 0.93 0.34 1ap0A3 ILE 64 HD13 -0.49 -0.00 -0.09 -0.04 0.88 0.26 1ap0A3 ALA 65 H -0.03 0.17 -0.56 -0.55 8.40 7.44 1ap0A3 ALA 65 HA 0.03 0.11 0.62 -0.75 4.34 4.34 1ap0A3 ALA 65 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 1ap0A3 GLU 66 H 0.03 0.04 -0.70 -0.55 8.60 7.42 1ap0A3 GLU 66 HA 0.01 0.15 0.71 -0.75 4.29 4.41 1ap0A3 GLU 66 HB2 0.00 0.14 0.17 -0.04 2.09 2.36 1ap0A3 GLU 66 HB3 0.02 -0.09 0.26 -0.04 1.99 2.14 1ap0A3 GLU 66 HG2 0.00 -0.01 0.12 -0.04 2.34 2.42 1ap0A3 GLU 66 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1ap0A3 PHE 67 H 0.17 0.33 -0.12 -0.55 8.34 8.16 1ap0A3 PHE 67 HA -0.00 0.17 0.74 -0.75 4.62 4.78 1ap0A3 PHE 67 HB2 -0.01 -0.00 0.10 -0.04 3.15 3.20 1ap0A3 PHE 67 HB3 0.02 0.05 0.09 -0.04 3.06 3.17 1ap0A3 PHE 67 HD2 0.03 0.03 -0.21 -0.04 7.28 7.09 1ap0A3 PHE 67 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1ap0A3 PHE 67 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1ap0A3 LEU 68 H 0.15 0.13 -0.29 -0.55 8.37 7.81 1ap0A3 LEU 68 HA 0.09 0.12 0.61 -0.75 4.35 4.41 1ap0A3 LEU 68 HB2 0.15 0.01 -0.02 -0.04 1.64 1.74 1ap0A3 LEU 68 HB3 0.21 0.27 0.15 -0.04 1.64 2.23 1ap0A3 LEU 68 HG 0.05 -0.16 0.05 -0.04 1.64 1.55 1ap0A3 LEU 68 HD13 0.04 -0.02 -0.35 -0.04 0.93 0.56 1ap0A3 LEU 68 HD23 0.07 0.04 -0.06 -0.04 0.89 0.90 1ap0A3 GLN 69 H 0.01 0.22 -0.30 -0.55 8.47 7.86 1ap0A3 GLN 69 HA -0.01 0.05 0.32 -0.75 4.36 3.96 1ap0A3 GLN 69 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.15 1ap0A3 GLN 69 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1ap0A3 GLN 69 HG2 -0.01 0.11 0.16 -0.04 2.40 2.62 1ap0A3 GLN 69 HG3 -0.02 -0.17 -0.21 -0.04 2.39 1.94 1ap0A3 GLN 69 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1ap0A3 GLN 69 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 1ap0A3 SER 70 H -0.12 0.02 -1.17 -0.55 8.46 6.64 1ap0A3 SER 70 HA -0.11 0.06 0.29 -0.75 4.49 3.98 1ap0A3 SER 70 HB2 -0.36 -0.08 0.08 -0.04 3.95 3.56 1ap0A3 SER 70 HB3 -0.23 -0.02 0.02 -0.04 3.93 3.66 1ap0A3 GLN 71 H -0.16 0.15 -0.05 -0.55 8.47 7.86 1ap0A3 GLN 71 HA -0.09 0.28 0.84 -0.75 4.36 4.64 1ap0A3 GLN 71 HB2 -0.07 -0.19 0.14 -0.04 2.15 1.99 1ap0A3 GLN 71 HB3 -0.15 0.04 0.13 -0.04 2.02 2.00 1ap0A3 GLN 71 HG2 -0.15 0.05 -0.17 -0.04 2.40 2.10 1ap0A3 GLN 71 HG3 -0.18 0.02 0.06 -0.04 2.39 2.25 1ap0A3 GLN 71 HE21 -0.11 0.03 -0.02 -0.04 6.97 6.82 1ap0A3 GLN 71 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 1ap0A3 LYS 72 H -0.05 0.27 -0.47 -0.55 8.42 7.61 1ap0A3 LYS 72 HA 0.00 0.04 0.22 -0.75 4.32 3.83 1ap0A3 LYS 72 HB2 -0.01 0.07 -0.59 -0.04 1.87 1.30 1ap0A3 LYS 72 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1ap0A3 LYS 72 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 1ap0A3 LYS 72 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 1ap0A3 LYS 72 HD2 -0.02 0.04 -0.14 -0.04 1.69 1.54 1ap0A3 LYS 72 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.53 1ap0A3 LYS 72 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1ap0A3 LYS 72 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1ap0A3 THR 73 H -0.03 -0.12 -0.58 -0.55 8.28 7.00 1ap0A3 THR 73 HA 0.05 -0.02 0.22 -0.75 4.39 3.88 1ap0A3 THR 73 HB 0.11 -0.03 0.07 -0.04 4.32 4.43 1ap0A3 THR 73 HG23 0.10 0.01 -0.17 -0.04 1.22 1.12 1ap0A3 ALA 74 H 0.04 0.01 -0.16 -0.55 8.40 7.74 1ap0A3 ALA 74 HA 0.06 0.23 0.86 -0.75 4.34 4.74 1ap0A3 ALA 74 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 1ap0A3 HIS 75 H 0.21 0.08 0.11 -0.55 8.41 8.26 1ap0A3 HIS 75 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 1ap0A3 HIS 75 HB2 -0.00 -0.01 0.12 -0.04 3.26 3.33 1ap0A3 HIS 75 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 1ap0A3 HIS 75 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.92 1ap0A3 HIS 75 HE1 -0.00 0.01 0.01 -0.04 7.75 7.73 1ap0A3 GLU 76 H -0.03 0.08 0.19 -0.55 8.60 8.30 1ap0A3 GLU 76 HA 0.02 -0.01 0.37 -0.75 4.29 3.91 1ap0A3 GLU 76 HB2 0.08 0.28 0.20 -0.04 2.09 2.62 1ap0A3 GLU 76 HB3 0.06 -0.04 0.18 -0.04 1.99 2.16 1ap0A3 GLU 76 HG2 0.10 -0.18 -0.33 -0.04 2.34 1.88 1ap0A3 GLU 76 HG3 0.10 0.05 -0.29 -0.04 2.34 2.16 1ap0A3 THR 77 H 0.01 -0.02 -0.19 -0.55 8.28 7.53 1ap0A3 THR 77 HA 0.02 0.12 0.70 -0.75 4.39 4.47 1ap0A3 THR 77 HB 0.03 -0.03 0.08 -0.04 4.32 4.35 1ap0A3 THR 77 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 1ap0A3 ASP 78 H -0.02 -0.00 0.08 -0.55 8.40 7.92 1ap0A3 ASP 78 HA -0.01 0.26 0.88 -0.75 4.63 5.01 1ap0A3 ASP 78 HB2 -0.03 -0.01 0.00 -0.04 2.71 2.63 1ap0A3 ASP 78 HB3 -0.02 0.11 -0.06 -0.04 2.70 2.69 1ap0A3 LYS 79 H -0.02 0.25 0.11 -0.55 8.42 8.22 1ap0A3 LYS 79 HA -0.02 0.12 0.80 -0.75 4.32 4.48 1ap0A3 LYS 79 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 1ap0A3 LYS 79 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 1ap0A3 LYS 79 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.35 1ap0A3 LYS 79 HG3 -0.01 0.29 -0.43 -0.04 1.46 1.27 1ap0A3 LYS 79 HD2 -0.01 0.05 -0.19 -0.04 1.69 1.50 1ap0A3 LYS 79 HD3 -0.01 -0.02 -0.17 -0.04 1.68 1.44 1ap0A3 LYS 79 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1ap0A3 LYS 79 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1ap0A3 SER 80 H -0.02 0.17 0.02 -0.55 8.46 8.09 1ap0A3 SER 80 HA -0.02 0.09 0.19 -0.75 4.49 3.99 1ap0A3 SER 80 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1ap0A3 SER 80 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99