============================================================================= 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 31.627 -6.196 30.967 -99.200 -91.000 TYR 14 0.840 14.498 8.136 4.583 -99.200 -91.000 TYR 31 0.840 -2.008 -3.847 2.102 -99.200 -91.000 TRP 35 1.040 8.383 4.088 0.931 -99.200 -91.000 TRP6 35 1.020 7.416 4.571 3.071 -99.200 -91.000 PHE 38 1.000 14.887 6.078 1.374 -99.200 -91.000 TRP 45 1.040 7.256 -5.612 -2.158 -99.200 -91.000 TRP6 45 1.020 5.102 -5.680 -3.200 -99.200 -91.000 PHE 60 1.000 -4.404 -1.029 -4.655 -99.200 -91.000 HIS 68 0.900 -4.575 5.380 -11.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A22 HIS 8 HA 0.00 -0.08 0.15 -0.75 4.63 3.95 1ap0A22 HIS 8 HB2 0.00 -0.01 0.09 -0.04 3.26 3.31 1ap0A22 HIS 8 HB3 0.00 -0.01 0.12 -0.04 3.20 3.27 1ap0A22 HIS 8 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1ap0A22 HIS 8 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 1ap0A22 MET 9 H 0.04 0.12 -0.03 -0.55 8.47 8.05 1ap0A22 MET 9 HA 0.05 -0.07 0.40 -0.75 4.52 4.14 1ap0A22 MET 9 HB2 0.04 0.09 -0.53 -0.04 2.15 1.72 1ap0A22 MET 9 HB3 0.02 -0.00 -0.07 -0.04 2.03 1.94 1ap0A22 MET 9 HG2 0.03 -0.09 0.20 -0.04 2.63 2.73 1ap0A22 MET 9 HG3 0.03 -0.03 0.10 -0.04 2.56 2.62 1ap0A22 MET 9 HE3 0.01 -0.04 0.01 -0.04 2.10 2.05 1ap0A22 VAL 10 H 0.02 0.08 0.12 -0.55 8.24 7.91 1ap0A22 VAL 10 HA 0.01 0.10 0.60 -0.75 4.13 4.08 1ap0A22 VAL 10 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 1ap0A22 VAL 10 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 1ap0A22 VAL 10 HG23 0.01 0.01 0.00 -0.04 0.95 0.94 1ap0A22 GLU 11 H 0.01 0.06 0.11 -0.55 8.60 8.23 1ap0A22 GLU 11 HA 0.00 -0.03 0.41 -0.75 4.29 3.91 1ap0A22 GLU 11 HB2 0.01 -0.08 -0.38 -0.04 2.09 1.59 1ap0A22 GLU 11 HB3 0.01 0.06 0.14 -0.04 1.99 2.15 1ap0A22 GLU 11 HG2 0.00 0.02 0.01 -0.04 2.34 2.32 1ap0A22 GLU 11 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 1ap0A22 GLU 12 H 0.00 0.21 0.12 -0.55 8.60 8.38 1ap0A22 GLU 12 HA 0.01 0.07 0.55 -0.75 4.29 4.16 1ap0A22 GLU 12 HB2 0.00 -0.05 -0.01 -0.04 2.09 1.99 1ap0A22 GLU 12 HB3 0.01 0.21 -0.33 -0.04 1.99 1.84 1ap0A22 GLU 12 HG2 0.00 -0.07 0.06 -0.04 2.34 2.28 1ap0A22 GLU 12 HG3 0.00 -0.01 -0.13 -0.04 2.34 2.16 1ap0A22 VAL 13 H 0.00 0.12 0.06 -0.55 8.24 7.87 1ap0A22 VAL 13 HA 0.00 -0.01 0.40 -0.75 4.13 3.76 1ap0A22 VAL 13 HB 0.00 0.23 0.25 -0.04 2.12 2.56 1ap0A22 VAL 13 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1ap0A22 VAL 13 HG23 0.00 -0.03 -0.19 -0.04 0.95 0.69 1ap0A22 LEU 14 H 0.00 0.17 0.11 -0.55 8.37 8.10 1ap0A22 LEU 14 HA 0.00 0.22 0.93 -0.75 4.35 4.75 1ap0A22 LEU 14 HB2 0.00 0.01 0.05 -0.04 1.64 1.66 1ap0A22 LEU 14 HB3 0.00 -0.10 0.02 -0.04 1.64 1.52 1ap0A22 LEU 14 HG 0.00 0.21 -0.32 -0.04 1.64 1.48 1ap0A22 LEU 14 HD13 0.00 -0.03 -0.30 -0.04 0.93 0.56 1ap0A22 LEU 14 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1ap0A22 GLU 15 H -0.00 0.18 0.14 -0.55 8.60 8.37 1ap0A22 GLU 15 HA -0.00 0.08 0.45 -0.75 4.29 4.06 1ap0A22 GLU 15 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.14 1ap0A22 GLU 15 HB3 -0.00 0.10 0.06 -0.04 1.99 2.10 1ap0A22 GLU 15 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 1ap0A22 GLU 15 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 1ap0A22 GLU 16 H -0.00 -0.13 -0.37 -0.55 8.60 7.55 1ap0A22 GLU 16 HA -0.00 -0.04 0.25 -0.75 4.29 3.74 1ap0A22 GLU 16 HB2 0.00 0.28 -0.02 -0.04 2.09 2.30 1ap0A22 GLU 16 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1ap0A22 GLU 16 HG2 0.00 0.17 -0.46 -0.04 2.34 2.01 1ap0A22 GLU 16 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 1ap0A22 GLU 17 H -0.01 0.19 0.15 -0.55 8.60 8.39 1ap0A22 GLU 17 HA -0.01 0.21 0.70 -0.75 4.29 4.43 1ap0A22 GLU 17 HB2 -0.02 -0.04 -0.24 -0.04 2.09 1.74 1ap0A22 GLU 17 HB3 -0.03 -0.05 -0.15 -0.04 1.99 1.71 1ap0A22 GLU 17 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.20 1ap0A22 GLU 17 HG3 -0.02 0.05 0.14 -0.04 2.34 2.46 1ap0A22 GLU 18 H -0.02 0.10 0.09 -0.55 8.60 8.22 1ap0A22 GLU 18 HA -0.00 0.12 0.49 -0.75 4.29 4.15 1ap0A22 GLU 18 HB2 -0.02 -0.11 0.20 -0.04 2.09 2.12 1ap0A22 GLU 18 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1ap0A22 GLU 18 HG2 -0.00 0.03 0.05 -0.04 2.34 2.37 1ap0A22 GLU 18 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1ap0A22 GLU 19 H -0.03 0.08 -0.04 -0.55 8.60 8.06 1ap0A22 GLU 19 HA -0.02 -0.00 0.39 -0.75 4.29 3.91 1ap0A22 GLU 19 HB2 0.03 0.02 -0.46 -0.04 2.09 1.64 1ap0A22 GLU 19 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1ap0A22 GLU 19 HG2 0.05 0.04 -0.01 -0.04 2.34 2.39 1ap0A22 GLU 19 HG3 0.03 0.04 0.17 -0.04 2.34 2.54 1ap0A22 GLU 20 H -0.11 0.07 0.07 -0.55 8.60 8.08 1ap0A22 GLU 20 HA -0.28 0.08 0.53 -0.75 4.29 3.87 1ap0A22 GLU 20 HB2 -0.40 -0.01 0.10 -0.04 2.09 1.73 1ap0A22 GLU 20 HB3 -1.59 0.01 0.03 -0.04 1.99 0.39 1ap0A22 GLU 20 HG2 -0.29 0.02 0.04 -0.04 2.34 2.08 1ap0A22 GLU 20 HG3 -0.22 -0.01 0.00 -0.04 2.34 2.06 1ap0A22 TYR 21 H -0.57 0.06 0.14 -0.55 8.29 7.37 1ap0A22 TYR 21 HA -0.15 0.01 0.38 -0.75 4.56 4.04 1ap0A22 TYR 21 HB2 -0.23 0.22 -0.02 -0.04 3.06 2.99 1ap0A22 TYR 21 HB3 -0.38 -0.22 0.14 -0.04 2.98 2.48 1ap0A22 TYR 21 HD2 -0.40 0.08 -0.16 -0.04 7.15 6.64 1ap0A22 TYR 21 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.72 1ap0A22 VAL 22 H 0.26 -0.06 0.21 -0.55 8.24 8.10 1ap0A22 VAL 22 HA 0.25 0.26 0.69 -0.75 4.13 4.58 1ap0A22 VAL 22 HB 0.07 -0.08 -0.11 -0.04 2.12 1.96 1ap0A22 VAL 22 HG13 0.04 0.05 0.07 -0.04 0.97 1.08 1ap0A22 VAL 22 HG23 0.04 0.07 -0.37 -0.04 0.95 0.65 1ap0A22 VAL 23 H 0.02 0.22 0.15 -0.55 8.24 8.09 1ap0A22 VAL 23 HA -0.72 0.30 1.01 -0.75 4.13 3.97 1ap0A22 VAL 23 HB -0.93 0.03 0.03 -0.04 2.12 1.22 1ap0A22 VAL 23 HG13 -0.19 0.00 -0.07 -0.04 0.97 0.67 1ap0A22 VAL 23 HG23 -0.91 -0.02 0.07 -0.04 0.95 0.05 1ap0A22 GLU 24 H -0.41 0.19 0.01 -0.55 8.60 7.84 1ap0A22 GLU 24 HA -0.11 0.21 0.70 -0.75 4.29 4.33 1ap0A22 GLU 24 HB2 -0.11 -0.08 -0.06 -0.04 2.09 1.80 1ap0A22 GLU 24 HB3 -0.15 -0.02 -0.01 -0.04 1.99 1.77 1ap0A22 GLU 24 HG2 -0.06 0.03 -0.05 -0.04 2.34 2.22 1ap0A22 GLU 24 HG3 -0.07 0.04 0.04 -0.04 2.34 2.31 1ap0A22 LYS 25 H -0.32 0.01 0.18 -0.55 8.42 7.73 1ap0A22 LYS 25 HA -0.15 0.05 0.25 -0.75 4.32 3.71 1ap0A22 LYS 25 HB2 -0.09 -0.01 -0.57 -0.04 1.87 1.16 1ap0A22 LYS 25 HB3 -0.08 0.06 -0.00 -0.04 1.79 1.73 1ap0A22 LYS 25 HG2 -0.05 -0.11 0.13 -0.04 1.46 1.38 1ap0A22 LYS 25 HG3 -0.07 0.16 0.28 -0.04 1.46 1.78 1ap0A22 LYS 25 HD2 -0.03 0.00 0.02 -0.04 1.69 1.63 1ap0A22 LYS 25 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1ap0A22 LYS 25 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 1ap0A22 LYS 25 HE3 -0.04 0.01 0.05 -0.04 2.99 2.98 1ap0A22 VAL 26 H -0.09 0.19 0.14 -0.55 8.24 7.94 1ap0A22 VAL 26 HA -0.21 0.14 0.96 -0.75 4.13 4.26 1ap0A22 VAL 26 HB -0.03 -0.01 0.11 -0.04 2.12 2.15 1ap0A22 VAL 26 HG13 -0.09 0.08 0.04 -0.04 0.97 0.95 1ap0A22 VAL 26 HG23 -0.08 -0.02 0.07 -0.04 0.95 0.88 1ap0A22 LEU 27 H -0.28 0.44 0.34 -0.55 8.37 8.33 1ap0A22 LEU 27 HA -0.21 0.17 0.74 -0.75 4.35 4.30 1ap0A22 LEU 27 HB2 -0.24 -0.05 -0.03 -0.04 1.64 1.27 1ap0A22 LEU 27 HB3 -0.18 0.03 -0.03 -0.04 1.64 1.42 1ap0A22 LEU 27 HG -0.13 0.07 -0.03 -0.04 1.64 1.52 1ap0A22 LEU 27 HD13 -0.17 0.02 -0.37 -0.04 0.93 0.37 1ap0A22 LEU 27 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 1ap0A22 ASP 28 H -0.38 0.33 0.22 -0.55 8.40 8.02 1ap0A22 ASP 28 HA -0.80 0.12 0.34 -0.75 4.63 3.54 1ap0A22 ASP 28 HB2 -0.15 0.01 -0.51 -0.04 2.71 2.02 1ap0A22 ASP 28 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.62 1ap0A22 ARG 29 H 0.12 0.33 0.21 -0.55 8.46 8.57 1ap0A22 ARG 29 HA 0.28 -0.14 0.65 -0.75 4.34 4.38 1ap0A22 ARG 29 HB2 -0.21 0.19 0.17 -0.04 1.90 2.01 1ap0A22 ARG 29 HB3 0.40 0.05 -0.12 -0.04 1.80 2.09 1ap0A22 ARG 29 HG2 0.37 -0.06 -0.07 -0.04 1.67 1.87 1ap0A22 ARG 29 HG3 0.15 0.00 -0.21 -0.04 1.67 1.58 1ap0A22 ARG 29 HD2 0.38 0.02 -0.06 -0.04 3.22 3.52 1ap0A22 ARG 29 HD3 0.48 0.02 -0.09 -0.04 3.22 3.59 1ap0A22 ARG 30 H 0.17 0.35 0.05 -0.55 8.46 8.47 1ap0A22 ARG 30 HA -0.02 0.17 0.77 -0.75 4.34 4.51 1ap0A22 ARG 30 HB2 -0.37 0.04 -0.24 -0.04 1.90 1.29 1ap0A22 ARG 30 HB3 -0.61 -0.06 -0.06 -0.04 1.80 1.03 1ap0A22 ARG 30 HG2 -0.31 0.00 -0.27 -0.04 1.67 1.06 1ap0A22 ARG 30 HG3 -0.18 0.02 0.08 -0.04 1.67 1.55 1ap0A22 ARG 30 HD2 -0.27 0.04 -0.03 -0.04 3.22 2.92 1ap0A22 ARG 30 HD3 -0.64 -0.02 -0.08 -0.04 3.22 2.44 1ap0A22 VAL 31 H -0.07 0.25 0.14 -0.55 8.24 8.01 1ap0A22 VAL 31 HA -0.08 0.07 1.01 -0.75 4.13 4.38 1ap0A22 VAL 31 HB -0.04 0.08 0.08 -0.04 2.12 2.20 1ap0A22 VAL 31 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.61 1ap0A22 VAL 31 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1ap0A22 VAL 32 H -0.06 0.15 0.14 -0.55 8.24 7.91 1ap0A22 VAL 32 HA -0.09 0.21 0.72 -0.75 4.13 4.23 1ap0A22 VAL 32 HB -0.05 -0.13 0.15 -0.04 2.12 2.04 1ap0A22 VAL 32 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 1ap0A22 VAL 32 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.72 1ap0A22 LYS 33 H -0.03 -0.17 0.07 -0.55 8.42 7.73 1ap0A22 LYS 33 HA -0.02 0.06 0.24 -0.75 4.32 3.84 1ap0A22 LYS 33 HB2 -0.03 -0.02 -0.45 -0.04 1.87 1.34 1ap0A22 LYS 33 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.93 1ap0A22 LYS 33 HG2 -0.02 -0.06 0.17 -0.04 1.46 1.51 1ap0A22 LYS 33 HG3 -0.03 0.04 0.18 -0.04 1.46 1.62 1ap0A22 LYS 33 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.67 1ap0A22 LYS 33 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 1ap0A22 LYS 33 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1ap0A22 LYS 33 HE3 -0.02 0.02 0.04 -0.04 2.99 3.00 1ap0A22 GLY 34 H -0.01 0.02 0.10 -0.55 8.43 7.99 1ap0A22 GLY 34 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1ap0A22 GLY 34 HA3 -0.00 0.28 0.82 -0.51 4.01 4.60 1ap0A22 LYS 35 H -0.01 -0.14 0.03 -0.55 8.42 7.74 1ap0A22 LYS 35 HA 0.02 0.22 0.90 -0.75 4.32 4.70 1ap0A22 LYS 35 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.90 1ap0A22 LYS 35 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 1ap0A22 LYS 35 HG2 0.02 0.12 -0.11 -0.04 1.46 1.44 1ap0A22 LYS 35 HG3 0.00 -0.12 -0.61 -0.04 1.46 0.69 1ap0A22 LYS 35 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 1ap0A22 LYS 35 HD3 0.01 0.06 -0.07 -0.04 1.68 1.63 1ap0A22 LYS 35 HE2 -0.01 -0.04 -0.13 -0.04 2.99 2.77 1ap0A22 LYS 35 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1ap0A22 VAL 36 H 0.01 0.20 0.08 -0.55 8.24 7.98 1ap0A22 VAL 36 HA -0.08 -0.01 0.56 -0.75 4.13 3.85 1ap0A22 VAL 36 HB 0.02 -0.05 0.19 -0.04 2.12 2.24 1ap0A22 VAL 36 HG13 -0.31 0.02 -0.12 -0.04 0.97 0.51 1ap0A22 VAL 36 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 1ap0A22 GLU 37 H -0.11 0.40 0.44 -0.55 8.60 8.79 1ap0A22 GLU 37 HA 0.08 0.25 0.83 -0.75 4.29 4.69 1ap0A22 GLU 37 HB2 0.08 0.20 0.19 -0.04 2.09 2.52 1ap0A22 GLU 37 HB3 0.36 -0.12 0.00 -0.04 1.99 2.20 1ap0A22 GLU 37 HG2 0.03 0.02 -0.27 -0.04 2.34 2.08 1ap0A22 GLU 37 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1ap0A22 TYR 38 H 0.28 0.32 0.31 -0.55 8.29 8.64 1ap0A22 TYR 38 HA 0.14 0.08 1.00 -0.75 4.56 5.02 1ap0A22 TYR 38 HB2 0.08 0.01 0.05 -0.04 3.06 3.16 1ap0A22 TYR 38 HB3 0.01 0.01 -0.03 -0.04 2.98 2.93 1ap0A22 TYR 38 HD2 0.09 0.04 -0.04 -0.04 7.15 7.20 1ap0A22 TYR 38 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 1ap0A22 LEU 39 H -0.04 0.37 0.13 -0.55 8.37 8.27 1ap0A22 LEU 39 HA -0.64 0.46 0.76 -0.75 4.35 4.17 1ap0A22 LEU 39 HB2 -2.20 -0.00 -0.14 -0.04 1.64 -0.74 1ap0A22 LEU 39 HB3 -0.56 -0.10 -0.01 -0.04 1.64 0.93 1ap0A22 LEU 39 HG -0.85 -0.03 -0.04 -0.04 1.64 0.67 1ap0A22 LEU 39 HD13 -0.81 0.03 -0.16 -0.04 0.93 -0.06 1ap0A22 LEU 39 HD23 -0.33 -0.02 -0.31 -0.04 0.89 0.19 1ap0A22 LEU 40 H -0.21 0.34 0.41 -0.55 8.37 8.37 1ap0A22 LEU 40 HA -0.30 0.12 1.18 -0.75 4.35 4.59 1ap0A22 LEU 40 HB2 -0.62 0.03 0.04 -0.04 1.64 1.05 1ap0A22 LEU 40 HB3 -0.46 0.01 0.11 -0.04 1.64 1.26 1ap0A22 LEU 40 HG -0.04 0.17 -0.16 -0.04 1.64 1.57 1ap0A22 LEU 40 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1ap0A22 LEU 40 HD23 -0.11 -0.00 -0.36 -0.04 0.89 0.38 1ap0A22 LYS 41 H -0.45 0.44 0.37 -0.55 8.42 8.22 1ap0A22 LYS 41 HA -0.21 -0.01 0.79 -0.75 4.32 4.15 1ap0A22 LYS 41 HB2 -0.19 0.11 0.05 -0.04 1.87 1.80 1ap0A22 LYS 41 HB3 -0.24 -0.13 0.09 -0.04 1.79 1.47 1ap0A22 LYS 41 HG2 -0.07 0.03 -0.14 -0.04 1.46 1.24 1ap0A22 LYS 41 HG3 -0.05 -0.25 0.01 -0.04 1.46 1.13 1ap0A22 LYS 41 HD2 -0.05 0.26 -0.08 -0.04 1.69 1.77 1ap0A22 LYS 41 HD3 -0.09 -0.01 -0.05 -0.04 1.68 1.48 1ap0A22 LYS 41 HE2 -0.05 -0.07 -0.07 -0.04 2.99 2.75 1ap0A22 LYS 41 HE3 -0.02 -0.11 -0.13 -0.04 2.99 2.69 1ap0A22 TRP 42 H 0.05 0.12 0.10 -0.55 7.97 7.69 1ap0A22 TRP 42 HA -0.01 0.39 1.02 -0.75 4.62 5.26 1ap0A22 TRP 42 HB2 0.09 -0.10 0.16 -0.04 3.23 3.34 1ap0A22 TRP 42 HB3 -0.02 -0.04 0.12 -0.04 3.23 3.24 1ap0A22 TRP 42 HD1 -0.01 -0.14 -0.21 -0.04 7.22 6.81 1ap0A22 TRP 42 HE1 -0.05 -0.02 -0.10 -0.04 10.20 9.99 1ap0A22 TRP 42 HE3 0.01 0.09 -0.36 -0.04 7.59 7.30 1ap0A22 TRP 42 HZ2 0.01 0.00 -0.08 -0.04 7.44 7.33 1ap0A22 TRP 42 HZ3 0.03 0.03 -0.23 -0.04 7.13 6.92 1ap0A22 TRP 42 HH2 0.02 0.01 -0.08 -0.04 7.19 7.10 1ap0A22 LYS 43 H 0.08 0.30 0.05 -0.55 8.42 8.30 1ap0A22 LYS 43 HA 0.06 0.26 0.44 -0.75 4.32 4.33 1ap0A22 LYS 43 HB2 0.03 0.07 0.02 -0.04 1.87 1.95 1ap0A22 LYS 43 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.74 1ap0A22 LYS 43 HG2 0.02 0.02 -0.20 -0.04 1.46 1.25 1ap0A22 LYS 43 HG3 0.08 -0.13 -0.06 -0.04 1.46 1.31 1ap0A22 LYS 43 HD2 0.03 -0.01 -0.15 -0.04 1.69 1.52 1ap0A22 LYS 43 HD3 0.03 0.04 -0.20 -0.04 1.68 1.51 1ap0A22 LYS 43 HE2 0.01 0.02 -0.06 -0.04 2.99 2.91 1ap0A22 LYS 43 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 1ap0A22 GLY 44 H 0.14 0.00 -0.31 -0.55 8.43 7.71 1ap0A22 GLY 44 HA2 0.04 0.13 0.46 -0.51 4.01 4.12 1ap0A22 GLY 44 HA3 -0.00 -0.13 0.35 -0.51 4.01 3.73 1ap0A22 PHE 45 H -0.06 0.02 -0.22 -0.55 8.34 7.53 1ap0A22 PHE 45 HA -0.04 0.17 0.72 -0.75 4.62 4.73 1ap0A22 PHE 45 HB2 -0.05 -0.13 0.20 -0.04 3.15 3.13 1ap0A22 PHE 45 HB3 -0.09 0.05 0.05 -0.04 3.06 3.03 1ap0A22 PHE 45 HD2 -0.25 0.02 -0.01 -0.04 7.28 7.00 1ap0A22 PHE 45 HE2 -0.60 0.02 -0.06 -0.04 7.38 6.70 1ap0A22 PHE 45 HZ -1.03 0.01 -0.07 -0.04 7.32 6.19 1ap0A22 SER 46 H 0.24 0.00 0.10 -0.55 8.46 8.26 1ap0A22 SER 46 HA 0.08 0.32 0.84 -0.75 4.49 4.98 1ap0A22 SER 46 HB2 0.05 0.05 0.11 -0.04 3.95 4.12 1ap0A22 SER 46 HB3 0.07 0.04 -0.08 -0.04 3.93 3.92 1ap0A22 ASP 47 H 0.04 0.21 0.07 -0.55 8.40 8.18 1ap0A22 ASP 47 HA 0.03 0.17 0.65 -0.75 4.63 4.72 1ap0A22 ASP 47 HB2 0.02 0.01 0.11 -0.04 2.71 2.80 1ap0A22 ASP 47 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 1ap0A22 GLU 48 H 0.06 0.06 -0.68 -0.55 8.60 7.49 1ap0A22 GLU 48 HA -0.01 -0.08 0.37 -0.75 4.29 3.82 1ap0A22 GLU 48 HB2 -0.01 0.01 0.08 -0.04 2.09 2.11 1ap0A22 GLU 48 HB3 -0.02 0.26 0.23 -0.04 1.99 2.42 1ap0A22 GLU 48 HG2 0.00 0.07 -0.30 -0.04 2.34 2.08 1ap0A22 GLU 48 HG3 0.02 -0.15 -0.19 -0.04 2.34 1.98 1ap0A22 ASP 49 H 0.13 -0.00 0.16 -0.55 8.40 8.14 1ap0A22 ASP 49 HA 0.05 0.22 0.71 -0.75 4.63 4.85 1ap0A22 ASP 49 HB2 0.30 -0.10 0.12 -0.04 2.71 2.99 1ap0A22 ASP 49 HB3 0.40 0.04 -0.09 -0.04 2.70 3.01 1ap0A22 ASN 50 H 0.02 -0.13 -0.05 -0.55 8.53 7.82 1ap0A22 ASN 50 HA -0.22 -0.03 0.32 -0.75 4.76 4.08 1ap0A22 ASN 50 HB2 -0.03 0.19 -0.09 -0.04 2.88 2.91 1ap0A22 ASN 50 HB3 -0.20 -0.03 -0.03 -0.04 2.79 2.49 1ap0A22 ASN 50 HD21 0.01 0.04 -0.13 -0.04 7.03 6.91 1ap0A22 ASN 50 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.58 1ap0A22 THR 51 H -0.09 0.20 0.21 -0.55 8.28 8.06 1ap0A22 THR 51 HA -0.04 0.25 0.94 -0.75 4.39 4.79 1ap0A22 THR 51 HB 0.51 -0.05 0.03 -0.04 4.32 4.77 1ap0A22 THR 51 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1ap0A22 TRP 52 H 0.18 0.22 0.10 -0.55 7.97 7.92 1ap0A22 TRP 52 HA 0.08 0.15 0.71 -0.75 4.62 4.81 1ap0A22 TRP 52 HB2 0.03 0.03 0.14 -0.04 3.23 3.39 1ap0A22 TRP 52 HB3 0.02 -0.02 -0.05 -0.04 3.23 3.14 1ap0A22 TRP 52 HD1 0.02 0.05 -0.02 -0.04 7.22 7.23 1ap0A22 TRP 52 HE1 0.01 0.06 -0.11 -0.04 10.20 10.12 1ap0A22 TRP 52 HE3 -0.01 -0.05 -0.25 -0.04 7.59 7.24 1ap0A22 TRP 52 HZ2 -0.01 0.05 -0.13 -0.04 7.44 7.31 1ap0A22 TRP 52 HZ3 -0.04 -0.19 -0.42 -0.04 7.13 6.44 1ap0A22 TRP 52 HH2 -0.02 0.05 -0.21 -0.04 7.19 6.97 1ap0A22 GLU 53 H 0.25 0.34 0.27 -0.55 8.60 8.92 1ap0A22 GLU 53 HA 0.17 0.24 0.95 -0.75 4.29 4.89 1ap0A22 GLU 53 HB2 0.21 -0.01 0.04 -0.04 2.09 2.29 1ap0A22 GLU 53 HB3 0.16 0.06 0.05 -0.04 1.99 2.22 1ap0A22 GLU 53 HG2 0.19 -0.12 -0.67 -0.04 2.34 1.70 1ap0A22 GLU 53 HG3 0.25 -0.02 -0.12 -0.04 2.34 2.40 1ap0A22 PRO 54 HA 0.11 0.27 0.55 -0.51 4.44 4.86 1ap0A22 PRO 54 HB2 0.08 -0.10 0.02 -0.04 2.28 2.23 1ap0A22 PRO 54 HB3 0.07 0.08 0.06 -0.04 2.02 2.19 1ap0A22 PRO 54 HG2 0.08 -0.00 0.09 -0.04 2.03 2.15 1ap0A22 PRO 54 HG3 0.07 0.11 0.07 -0.04 2.03 2.23 1ap0A22 PRO 54 HD2 0.11 0.11 0.23 -0.04 3.68 4.09 1ap0A22 PRO 54 HD3 0.11 0.23 0.23 -0.04 3.65 4.18 1ap0A22 GLU 55 H 0.15 0.51 0.30 -0.55 8.60 9.02 1ap0A22 GLU 55 HA 0.17 0.10 0.61 -0.75 4.29 4.42 1ap0A22 GLU 55 HB2 0.20 0.03 0.09 -0.04 2.09 2.36 1ap0A22 GLU 55 HB3 0.51 0.03 0.06 -0.04 1.99 2.54 1ap0A22 GLU 55 HG2 0.20 0.11 0.10 -0.04 2.34 2.71 1ap0A22 GLU 55 HG3 0.14 -0.12 0.12 -0.04 2.34 2.43 1ap0A22 GLU 56 H 0.09 0.02 -0.16 -0.55 8.60 8.01 1ap0A22 GLU 56 HA 0.06 0.15 0.47 -0.75 4.29 4.21 1ap0A22 GLU 56 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 1ap0A22 GLU 56 HB3 0.04 0.06 0.09 -0.04 1.99 2.14 1ap0A22 GLU 56 HG2 0.06 -0.05 0.01 -0.04 2.34 2.32 1ap0A22 GLU 56 HG3 0.04 0.01 0.09 -0.04 2.34 2.44 1ap0A22 ASN 57 H 0.08 -0.04 -0.70 -0.55 8.53 7.32 1ap0A22 ASN 57 HA 0.05 0.22 0.82 -0.75 4.76 5.09 1ap0A22 ASN 57 HB2 0.07 -0.04 -0.00 -0.04 2.88 2.87 1ap0A22 ASN 57 HB3 0.05 0.00 -0.04 -0.04 2.79 2.76 1ap0A22 ASN 57 HD21 0.05 -0.23 -0.45 -0.04 7.03 6.37 1ap0A22 ASN 57 HD22 0.04 0.03 -0.16 -0.04 7.74 7.60 1ap0A22 LEU 58 H 0.09 0.15 0.08 -0.55 8.37 8.14 1ap0A22 LEU 58 HA 0.08 0.02 0.42 -0.75 4.35 4.11 1ap0A22 LEU 58 HB2 0.12 0.15 0.19 -0.04 1.64 2.06 1ap0A22 LEU 58 HB3 0.08 -0.10 -0.06 -0.04 1.64 1.52 1ap0A22 LEU 58 HG 0.13 0.02 0.01 -0.04 1.64 1.76 1ap0A22 LEU 58 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 1ap0A22 LEU 58 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1ap0A22 ASP 59 H 0.06 0.13 0.10 -0.55 8.40 8.14 1ap0A22 ASP 59 HA 0.03 0.22 0.77 -0.75 4.63 4.90 1ap0A22 ASP 59 HB2 0.04 -0.01 0.20 -0.04 2.71 2.90 1ap0A22 ASP 59 HB3 0.03 -0.03 0.23 -0.04 2.70 2.89 1ap0A22 CYS 60 H 0.02 0.33 -0.41 -0.55 8.50 7.90 1ap0A22 CYS 60 HA 0.00 0.24 0.82 -0.75 4.58 4.88 1ap0A22 CYS 60 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 1ap0A22 CYS 60 HB3 -0.03 -0.22 0.11 -0.04 2.97 2.79 1ap0A22 PRO 61 HA -0.03 0.12 0.44 -0.51 4.44 4.47 1ap0A22 PRO 61 HB2 -0.01 0.06 0.04 -0.04 2.28 2.33 1ap0A22 PRO 61 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 1ap0A22 PRO 61 HG2 -0.01 0.06 -0.03 -0.04 2.03 2.01 1ap0A22 PRO 61 HG3 0.00 0.10 -0.00 -0.04 2.03 2.09 1ap0A22 PRO 61 HD2 -0.00 0.12 0.13 -0.04 3.68 3.88 1ap0A22 PRO 61 HD3 0.00 0.21 -0.21 -0.04 3.65 3.61 1ap0A22 ASP 62 H -0.03 0.05 -0.53 -0.55 8.40 7.34 1ap0A22 ASP 62 HA -0.03 0.24 0.59 -0.75 4.63 4.68 1ap0A22 ASP 62 HB2 -0.02 0.03 0.04 -0.04 2.71 2.72 1ap0A22 ASP 62 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 1ap0A22 LEU 63 H -0.06 0.13 -0.05 -0.55 8.37 7.84 1ap0A22 LEU 63 HA -0.07 0.08 0.43 -0.75 4.35 4.04 1ap0A22 LEU 63 HB2 -0.11 0.09 0.06 -0.04 1.64 1.63 1ap0A22 LEU 63 HB3 -0.13 0.01 -0.02 -0.04 1.64 1.45 1ap0A22 LEU 63 HG -0.09 0.02 -0.05 -0.04 1.64 1.47 1ap0A22 LEU 63 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.81 1ap0A22 LEU 63 HD23 -0.20 -0.02 -0.16 -0.04 0.89 0.46 1ap0A22 ILE 64 H -0.12 0.23 -0.35 -0.55 8.25 7.47 1ap0A22 ILE 64 HA -0.44 0.07 0.43 -0.75 4.18 3.50 1ap0A22 ILE 64 HB -0.09 -0.00 0.05 -0.04 1.89 1.81 1ap0A22 ILE 64 HG12 -0.42 -0.04 0.00 -0.04 1.49 0.99 1ap0A22 ILE 64 HG13 -0.15 0.20 0.11 -0.04 1.21 1.34 1ap0A22 ILE 64 HG23 -0.08 0.00 -0.03 -0.04 0.93 0.78 1ap0A22 ILE 64 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1ap0A22 ALA 65 H -0.06 0.21 -0.59 -0.55 8.40 7.41 1ap0A22 ALA 65 HA -0.03 0.10 0.75 -0.75 4.34 4.40 1ap0A22 ALA 65 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 1ap0A22 GLU 66 H -0.03 0.12 -0.63 -0.55 8.60 7.51 1ap0A22 GLU 66 HA -0.01 0.20 0.88 -0.75 4.29 4.60 1ap0A22 GLU 66 HB2 -0.02 0.17 -0.01 -0.04 2.09 2.19 1ap0A22 GLU 66 HB3 -0.01 -0.10 0.21 -0.04 1.99 2.05 1ap0A22 GLU 66 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 1ap0A22 GLU 66 HG3 0.03 0.01 -0.05 -0.04 2.34 2.28 1ap0A22 PHE 67 H 0.09 0.25 0.10 -0.55 8.34 8.23 1ap0A22 PHE 67 HA -0.01 0.19 0.80 -0.75 4.62 4.86 1ap0A22 PHE 67 HB2 -0.02 0.08 0.04 -0.04 3.15 3.22 1ap0A22 PHE 67 HB3 -0.02 0.05 0.09 -0.04 3.06 3.13 1ap0A22 PHE 67 HD2 0.08 0.03 -0.14 -0.04 7.28 7.21 1ap0A22 PHE 67 HE2 0.09 0.02 -0.14 -0.04 7.38 7.31 1ap0A22 PHE 67 HZ 0.07 0.03 -0.08 -0.04 7.32 7.31 1ap0A22 LEU 68 H 0.02 0.09 -0.06 -0.55 8.37 7.88 1ap0A22 LEU 68 HA -0.09 0.04 0.32 -0.75 4.35 3.87 1ap0A22 LEU 68 HB2 -0.03 0.03 0.27 -0.04 1.64 1.87 1ap0A22 LEU 68 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.52 1ap0A22 LEU 68 HG 0.02 0.09 0.13 -0.04 1.64 1.83 1ap0A22 LEU 68 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1ap0A22 LEU 68 HD23 0.17 -0.08 0.08 -0.04 0.89 1.01 1ap0A22 GLN 69 H -0.10 0.08 -0.68 -0.55 8.47 7.22 1ap0A22 GLN 69 HA -0.10 0.11 0.55 -0.75 4.36 4.17 1ap0A22 GLN 69 HB2 -0.06 0.07 -0.05 -0.04 2.15 2.06 1ap0A22 GLN 69 HB3 -0.06 0.02 -0.07 -0.04 2.02 1.87 1ap0A22 GLN 69 HG2 -0.05 -0.00 -0.01 -0.04 2.40 2.30 1ap0A22 GLN 69 HG3 -0.05 -0.04 -0.09 -0.04 2.39 2.17 1ap0A22 GLN 69 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1ap0A22 GLN 69 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.62 1ap0A22 SER 70 H -0.18 0.07 -0.33 -0.55 8.46 7.48 1ap0A22 SER 70 HA -0.09 0.07 0.24 -0.75 4.49 3.95 1ap0A22 SER 70 HB2 -0.21 0.05 0.20 -0.04 3.95 3.95 1ap0A22 SER 70 HB3 0.00 -0.08 -0.06 -0.04 3.93 3.76 1ap0A22 GLN 71 H -0.49 0.34 -0.72 -0.55 8.47 7.06 1ap0A22 GLN 71 HA -0.18 -0.03 0.23 -0.75 4.36 3.62 1ap0A22 GLN 71 HB2 -0.22 0.18 0.04 -0.04 2.15 2.11 1ap0A22 GLN 71 HB3 -0.11 -0.03 -0.07 -0.04 2.02 1.77 1ap0A22 GLN 71 HG2 -0.13 -0.04 -0.03 -0.04 2.40 2.16 1ap0A22 GLN 71 HG3 -1.02 0.03 -0.07 -0.04 2.39 1.29 1ap0A22 GLN 71 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.88 1ap0A22 GLN 71 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.60 1ap0A22 LYS 72 H -0.12 0.30 -0.23 -0.55 8.42 7.82 1ap0A22 LYS 72 HA -0.04 -0.05 0.35 -0.75 4.32 3.82 1ap0A22 LYS 72 HB2 -0.06 0.14 0.15 -0.04 1.87 2.06 1ap0A22 LYS 72 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.67 1ap0A22 LYS 72 HG2 -0.04 -0.04 0.07 -0.04 1.46 1.41 1ap0A22 LYS 72 HG3 -0.06 0.04 0.13 -0.04 1.46 1.53 1ap0A22 LYS 72 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1ap0A22 LYS 72 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1ap0A22 LYS 72 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1ap0A22 LYS 72 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 1ap0A22 THR 73 H -0.06 0.24 -0.26 -0.55 8.28 7.66 1ap0A22 THR 73 HA -0.02 0.01 0.43 -0.75 4.39 4.06 1ap0A22 THR 73 HB -0.02 0.20 -0.09 -0.04 4.32 4.37 1ap0A22 THR 73 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.08 1ap0A22 ALA 74 H -0.01 0.01 0.00 -0.55 8.40 7.85 1ap0A22 ALA 74 HA -0.10 0.06 0.45 -0.75 4.34 4.00 1ap0A22 ALA 74 HB3 -0.09 0.07 0.08 -0.04 1.41 1.42 1ap0A22 HIS 75 H 0.07 0.29 0.04 -0.55 8.41 8.27 1ap0A22 HIS 75 HA 0.03 0.20 0.94 -0.75 4.63 5.04 1ap0A22 HIS 75 HB2 0.09 0.01 0.11 -0.04 3.26 3.43 1ap0A22 HIS 75 HB3 0.06 0.03 0.26 -0.04 3.20 3.51 1ap0A22 HIS 75 HD2 0.05 0.01 -0.01 -0.04 6.97 6.97 1ap0A22 HIS 75 HE1 0.01 -0.01 0.00 -0.04 7.75 7.70 1ap0A22 GLU 76 H 0.06 0.02 -0.27 -0.55 8.60 7.87 1ap0A22 GLU 76 HA 0.08 0.23 0.76 -0.75 4.29 4.61 1ap0A22 GLU 76 HB2 0.07 -0.01 -0.15 -0.04 2.09 1.96 1ap0A22 GLU 76 HB3 0.04 0.03 0.06 -0.04 1.99 2.08 1ap0A22 GLU 76 HG2 0.04 -0.00 0.19 -0.04 2.34 2.52 1ap0A22 GLU 76 HG3 0.06 0.02 0.11 -0.04 2.34 2.49 1ap0A22 THR 77 H 0.06 0.04 -0.07 -0.55 8.28 7.77 1ap0A22 THR 77 HA 0.02 0.24 0.89 -0.75 4.39 4.78 1ap0A22 THR 77 HB 0.02 -0.05 0.11 -0.04 4.32 4.35 1ap0A22 THR 77 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1ap0A22 ASP 78 H 0.04 0.03 0.14 -0.55 8.40 8.06 1ap0A22 ASP 78 HA 0.03 0.08 0.46 -0.75 4.63 4.45 1ap0A22 ASP 78 HB2 0.06 -0.01 0.10 -0.04 2.71 2.82 1ap0A22 ASP 78 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 1ap0A22 LYS 79 H 0.02 0.26 0.21 -0.55 8.42 8.36 1ap0A22 LYS 79 HA 0.03 0.03 0.46 -0.75 4.32 4.08 1ap0A22 LYS 79 HB2 0.02 -0.10 0.02 -0.04 1.87 1.76 1ap0A22 LYS 79 HB3 0.03 0.19 -0.28 -0.04 1.79 1.68 1ap0A22 LYS 79 HG2 0.02 0.16 -0.14 -0.04 1.46 1.46 1ap0A22 LYS 79 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1ap0A22 LYS 79 HD2 0.01 -0.10 -0.16 -0.04 1.69 1.40 1ap0A22 LYS 79 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 1ap0A22 LYS 79 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1ap0A22 LYS 79 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 1ap0A22 SER 80 H 0.01 0.13 0.04 -0.55 8.46 8.09 1ap0A22 SER 80 HA 0.01 0.10 0.26 -0.75 4.49 4.11 1ap0A22 SER 80 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1ap0A22 SER 80 HB3 0.01 0.02 0.09 -0.04 3.93 4.00