============================================================================= 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 40.795 3.560 13.044 -99.200 -91.000 TYR 14 0.840 14.346 7.646 3.887 -99.200 -91.000 TYR 31 0.840 -1.794 -2.970 1.051 -99.200 -91.000 TRP 35 1.040 9.385 3.774 1.249 -99.200 -91.000 TRP6 35 1.020 8.881 3.071 3.486 -99.200 -91.000 PHE 38 1.000 14.574 9.050 -2.655 -99.200 -91.000 TRP 45 1.040 6.459 -5.628 -2.763 -99.200 -91.000 TRP6 45 1.020 4.300 -5.610 -3.797 -99.200 -91.000 PHE 60 1.000 -4.815 -0.355 -4.390 -99.200 -91.000 HIS 68 0.900 -8.127 4.039 -11.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A17 HIS 8 HA -0.00 -0.13 0.16 -0.75 4.63 3.91 1ap0A17 HIS 8 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.25 1ap0A17 HIS 8 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.19 1ap0A17 HIS 8 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1ap0A17 HIS 8 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1ap0A17 MET 9 H -0.08 0.05 0.04 -0.55 8.47 7.92 1ap0A17 MET 9 HA -0.00 0.16 0.46 -0.75 4.52 4.38 1ap0A17 MET 9 HB2 -0.06 -0.10 0.25 -0.04 2.15 2.19 1ap0A17 MET 9 HB3 -0.03 -0.06 0.14 -0.04 2.03 2.03 1ap0A17 MET 9 HG2 -0.01 0.07 0.04 -0.04 2.63 2.69 1ap0A17 MET 9 HG3 -0.02 0.03 0.07 -0.04 2.56 2.59 1ap0A17 MET 9 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 1ap0A17 VAL 10 H -0.08 0.08 0.08 -0.55 8.24 7.77 1ap0A17 VAL 10 HA -0.05 -0.03 0.30 -0.75 4.13 3.60 1ap0A17 VAL 10 HB 0.01 0.29 -0.05 -0.04 2.12 2.33 1ap0A17 VAL 10 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.00 1ap0A17 VAL 10 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.44 1ap0A17 GLU 11 H -0.02 -0.14 -0.64 -0.55 8.60 7.25 1ap0A17 GLU 11 HA -0.01 -0.06 0.32 -0.75 4.29 3.78 1ap0A17 GLU 11 HB2 -0.01 -0.12 -0.35 -0.04 2.09 1.57 1ap0A17 GLU 11 HB3 -0.00 0.17 0.41 -0.04 1.99 2.52 1ap0A17 GLU 11 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.26 1ap0A17 GLU 11 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1ap0A17 GLU 12 H -0.00 0.18 0.13 -0.55 8.60 8.36 1ap0A17 GLU 12 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1ap0A17 GLU 12 HB2 0.01 0.21 -0.43 -0.04 2.09 1.84 1ap0A17 GLU 12 HB3 0.01 -0.03 -0.08 -0.04 1.99 1.85 1ap0A17 GLU 12 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 1ap0A17 GLU 12 HG3 0.01 -0.00 0.21 -0.04 2.34 2.52 1ap0A17 VAL 13 H 0.00 0.09 0.08 -0.55 8.24 7.87 1ap0A17 VAL 13 HA 0.00 -0.04 0.43 -0.75 4.13 3.76 1ap0A17 VAL 13 HB 0.00 0.19 0.21 -0.04 2.12 2.49 1ap0A17 VAL 13 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1ap0A17 VAL 13 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1ap0A17 LEU 14 H -0.00 0.16 0.15 -0.55 8.37 8.14 1ap0A17 LEU 14 HA -0.01 0.18 0.92 -0.75 4.35 4.69 1ap0A17 LEU 14 HB2 -0.00 -0.02 -0.14 -0.04 1.64 1.44 1ap0A17 LEU 14 HB3 -0.00 -0.01 0.05 -0.04 1.64 1.64 1ap0A17 LEU 14 HG -0.01 -0.09 0.15 -0.04 1.64 1.66 1ap0A17 LEU 14 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1ap0A17 LEU 14 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1ap0A17 GLU 15 H -0.01 0.12 0.13 -0.55 8.60 8.29 1ap0A17 GLU 15 HA -0.01 0.25 0.87 -0.75 4.29 4.65 1ap0A17 GLU 15 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 1ap0A17 GLU 15 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.97 1ap0A17 GLU 15 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1ap0A17 GLU 15 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.08 1ap0A17 GLU 16 H -0.01 0.18 0.08 -0.55 8.60 8.29 1ap0A17 GLU 16 HA -0.01 0.13 0.62 -0.75 4.29 4.27 1ap0A17 GLU 16 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 1ap0A17 GLU 16 HB3 -0.02 0.11 0.21 -0.04 1.99 2.26 1ap0A17 GLU 16 HG2 -0.01 0.03 0.03 -0.04 2.34 2.34 1ap0A17 GLU 16 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1ap0A17 GLU 17 H -0.01 0.38 0.04 -0.55 8.60 8.46 1ap0A17 GLU 17 HA -0.02 -0.03 0.28 -0.75 4.29 3.77 1ap0A17 GLU 17 HB2 -0.02 0.10 -0.33 -0.04 2.09 1.80 1ap0A17 GLU 17 HB3 -0.02 -0.01 0.18 -0.04 1.99 2.10 1ap0A17 GLU 17 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 1ap0A17 GLU 17 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1ap0A17 GLU 18 H -0.02 -0.17 -0.67 -0.55 8.60 7.19 1ap0A17 GLU 18 HA -0.04 -0.08 0.22 -0.75 4.29 3.64 1ap0A17 GLU 18 HB2 -0.03 -0.10 -0.36 -0.04 2.09 1.55 1ap0A17 GLU 18 HB3 -0.06 0.23 0.13 -0.04 1.99 2.25 1ap0A17 GLU 18 HG2 -0.05 -0.04 0.13 -0.04 2.34 2.34 1ap0A17 GLU 18 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 1ap0A17 GLU 19 H -0.09 0.08 0.19 -0.55 8.60 8.23 1ap0A17 GLU 19 HA -0.09 0.26 0.92 -0.75 4.29 4.63 1ap0A17 GLU 19 HB2 -0.14 0.01 0.11 -0.04 2.09 2.02 1ap0A17 GLU 19 HB3 -0.08 -0.02 -0.07 -0.04 1.99 1.78 1ap0A17 GLU 19 HG2 -0.09 -0.04 -0.01 -0.04 2.34 2.16 1ap0A17 GLU 19 HG3 -0.21 -0.00 -0.07 -0.04 2.34 2.01 1ap0A17 GLU 20 H -0.18 0.23 0.21 -0.55 8.60 8.32 1ap0A17 GLU 20 HA -0.38 0.10 0.73 -0.75 4.29 3.98 1ap0A17 GLU 20 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.08 1ap0A17 GLU 20 HB3 -0.10 0.09 -0.17 -0.04 1.99 1.77 1ap0A17 GLU 20 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.24 1ap0A17 GLU 20 HG3 -0.06 -0.09 0.08 -0.04 2.34 2.23 1ap0A17 TYR 21 H -0.18 0.10 0.12 -0.55 8.29 7.78 1ap0A17 TYR 21 HA 0.12 0.22 0.83 -0.75 4.56 4.97 1ap0A17 TYR 21 HB2 -0.07 -0.00 0.06 -0.04 3.06 3.01 1ap0A17 TYR 21 HB3 0.34 -0.10 0.19 -0.04 2.98 3.37 1ap0A17 TYR 21 HD2 -0.12 0.02 -0.03 -0.04 7.15 6.97 1ap0A17 TYR 21 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.73 1ap0A17 VAL 22 H 0.61 0.10 0.23 -0.55 8.24 8.63 1ap0A17 VAL 22 HA 0.41 0.20 0.71 -0.75 4.13 4.70 1ap0A17 VAL 22 HB 0.16 0.10 -0.23 -0.04 2.12 2.12 1ap0A17 VAL 22 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.86 1ap0A17 VAL 22 HG23 0.05 0.04 0.12 -0.04 0.95 1.12 1ap0A17 VAL 23 H -0.10 0.17 0.12 -0.55 8.24 7.87 1ap0A17 VAL 23 HA -0.88 0.25 0.65 -0.75 4.13 3.40 1ap0A17 VAL 23 HB -0.44 0.03 0.04 -0.04 2.12 1.71 1ap0A17 VAL 23 HG13 -0.14 -0.02 0.03 -0.04 0.97 0.80 1ap0A17 VAL 23 HG23 -0.32 0.00 -0.24 -0.04 0.95 0.35 1ap0A17 GLU 24 H -0.37 0.30 -0.10 -0.55 8.60 7.88 1ap0A17 GLU 24 HA -0.07 0.19 0.63 -0.75 4.29 4.28 1ap0A17 GLU 24 HB2 -0.01 -0.10 -0.44 -0.04 2.09 1.50 1ap0A17 GLU 24 HB3 -0.09 -0.12 -0.13 -0.04 1.99 1.61 1ap0A17 GLU 24 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.24 1ap0A17 GLU 24 HG3 -0.04 0.04 0.08 -0.04 2.34 2.38 1ap0A17 LYS 25 H -0.25 0.04 0.02 -0.55 8.42 7.68 1ap0A17 LYS 25 HA -0.12 0.06 0.35 -0.75 4.32 3.85 1ap0A17 LYS 25 HB2 -0.09 -0.10 -0.47 -0.04 1.87 1.16 1ap0A17 LYS 25 HB3 -0.11 0.09 -0.11 -0.04 1.79 1.62 1ap0A17 LYS 25 HG2 -0.05 0.01 0.08 -0.04 1.46 1.45 1ap0A17 LYS 25 HG3 -0.07 -0.02 0.26 -0.04 1.46 1.59 1ap0A17 LYS 25 HD2 -0.04 -0.03 0.07 -0.04 1.69 1.65 1ap0A17 LYS 25 HD3 -0.05 0.16 0.03 -0.04 1.68 1.78 1ap0A17 LYS 25 HE2 -0.05 -0.07 -0.06 -0.04 2.99 2.77 1ap0A17 LYS 25 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.94 1ap0A17 VAL 26 H -0.13 0.14 0.14 -0.55 8.24 7.84 1ap0A17 VAL 26 HA -0.21 0.16 0.83 -0.75 4.13 4.16 1ap0A17 VAL 26 HB -0.15 0.01 0.08 -0.04 2.12 2.01 1ap0A17 VAL 26 HG13 -0.14 0.05 -0.07 -0.04 0.97 0.76 1ap0A17 VAL 26 HG23 -0.15 -0.03 -0.16 -0.04 0.95 0.57 1ap0A17 LEU 27 H -0.29 0.53 0.40 -0.55 8.37 8.47 1ap0A17 LEU 27 HA -0.27 0.19 0.92 -0.75 4.35 4.45 1ap0A17 LEU 27 HB2 -0.27 0.00 -0.05 -0.04 1.64 1.28 1ap0A17 LEU 27 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.38 1ap0A17 LEU 27 HG -0.14 0.10 -0.08 -0.04 1.64 1.48 1ap0A17 LEU 27 HD13 -0.17 -0.04 -0.26 -0.04 0.93 0.42 1ap0A17 LEU 27 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.69 1ap0A17 ASP 28 H -0.34 0.28 0.34 -0.55 8.40 8.13 1ap0A17 ASP 28 HA -0.36 0.14 0.47 -0.75 4.63 4.13 1ap0A17 ASP 28 HB2 -0.13 -0.08 -0.32 -0.04 2.71 2.15 1ap0A17 ASP 28 HB3 0.10 0.02 0.01 -0.04 2.70 2.78 1ap0A17 ARG 29 H 0.13 0.30 0.21 -0.55 8.46 8.54 1ap0A17 ARG 29 HA -0.16 0.04 0.94 -0.75 4.34 4.41 1ap0A17 ARG 29 HB2 -0.86 -0.01 -0.11 -0.04 1.90 0.87 1ap0A17 ARG 29 HB3 -0.10 0.00 0.03 -0.04 1.80 1.70 1ap0A17 ARG 29 HG2 -0.28 -0.04 -0.05 -0.04 1.67 1.27 1ap0A17 ARG 29 HG3 -1.53 0.22 0.21 -0.04 1.67 0.53 1ap0A17 ARG 29 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1ap0A17 ARG 29 HD3 -0.10 -0.00 -0.05 -0.04 3.22 3.03 1ap0A17 ARG 30 H 0.12 0.47 0.12 -0.55 8.46 8.62 1ap0A17 ARG 30 HA -0.06 0.11 0.69 -0.75 4.34 4.33 1ap0A17 ARG 30 HB2 -0.23 0.09 -0.15 -0.04 1.90 1.57 1ap0A17 ARG 30 HB3 -1.03 -0.07 -0.10 -0.04 1.80 0.56 1ap0A17 ARG 30 HG2 -0.33 0.15 -0.28 -0.04 1.67 1.17 1ap0A17 ARG 30 HG3 -0.24 -0.00 0.08 -0.04 1.67 1.47 1ap0A17 ARG 30 HD2 -0.39 0.02 -0.03 -0.04 3.22 2.78 1ap0A17 ARG 30 HD3 -1.01 -0.04 -0.08 -0.04 3.22 2.05 1ap0A17 VAL 31 H -0.09 0.20 0.15 -0.55 8.24 7.95 1ap0A17 VAL 31 HA -0.05 0.16 0.93 -0.75 4.13 4.43 1ap0A17 VAL 31 HB -0.04 0.09 0.02 -0.04 2.12 2.15 1ap0A17 VAL 31 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1ap0A17 VAL 31 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 1ap0A17 VAL 32 H -0.04 -0.05 0.18 -0.55 8.24 7.78 1ap0A17 VAL 32 HA -0.10 0.28 0.90 -0.75 4.13 4.46 1ap0A17 VAL 32 HB -0.04 -0.14 0.11 -0.04 2.12 2.02 1ap0A17 VAL 32 HG13 -0.05 0.02 0.01 -0.04 0.97 0.91 1ap0A17 VAL 32 HG23 -0.11 0.05 -0.09 -0.04 0.95 0.76 1ap0A17 LYS 33 H -0.03 -0.28 0.15 -0.55 8.42 7.71 1ap0A17 LYS 33 HA -0.02 0.11 0.32 -0.75 4.32 3.97 1ap0A17 LYS 33 HB2 -0.01 0.01 0.03 -0.04 1.87 1.85 1ap0A17 LYS 33 HB3 -0.02 0.30 0.34 -0.04 1.79 2.37 1ap0A17 LYS 33 HG2 -0.02 -0.28 -0.66 -0.04 1.46 0.45 1ap0A17 LYS 33 HG3 -0.01 -0.00 -0.17 -0.04 1.46 1.24 1ap0A17 LYS 33 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 1ap0A17 LYS 33 HD3 -0.02 0.03 -0.11 -0.04 1.68 1.54 1ap0A17 LYS 33 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1ap0A17 LYS 33 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.80 1ap0A17 GLY 34 H -0.01 -0.07 0.18 -0.55 8.43 7.99 1ap0A17 GLY 34 HA2 0.00 0.16 0.53 -0.51 4.01 4.19 1ap0A17 GLY 34 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 1ap0A17 LYS 35 H 0.00 -0.23 0.12 -0.55 8.42 7.76 1ap0A17 LYS 35 HA 0.04 0.24 0.88 -0.75 4.32 4.72 1ap0A17 LYS 35 HB2 0.01 -0.12 0.08 -0.04 1.87 1.80 1ap0A17 LYS 35 HB3 0.04 0.08 0.03 -0.04 1.79 1.90 1ap0A17 LYS 35 HG2 0.03 0.22 -0.08 -0.04 1.46 1.59 1ap0A17 LYS 35 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 1ap0A17 LYS 35 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 1ap0A17 LYS 35 HD3 0.04 0.01 0.06 -0.04 1.68 1.76 1ap0A17 LYS 35 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1ap0A17 LYS 35 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1ap0A17 VAL 36 H 0.06 0.19 0.03 -0.55 8.24 7.96 1ap0A17 VAL 36 HA 0.05 -0.02 0.40 -0.75 4.13 3.80 1ap0A17 VAL 36 HB 0.12 -0.07 0.17 -0.04 2.12 2.30 1ap0A17 VAL 36 HG13 0.22 0.01 -0.11 -0.04 0.97 1.05 1ap0A17 VAL 36 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1ap0A17 GLU 37 H 0.05 0.27 0.37 -0.55 8.60 8.74 1ap0A17 GLU 37 HA 0.23 0.19 0.79 -0.75 4.29 4.74 1ap0A17 GLU 37 HB2 0.04 0.19 0.25 -0.04 2.09 2.52 1ap0A17 GLU 37 HB3 0.41 -0.11 -0.02 -0.04 1.99 2.23 1ap0A17 GLU 37 HG2 0.24 0.06 -0.28 -0.04 2.34 2.32 1ap0A17 GLU 37 HG3 0.10 -0.03 -0.13 -0.04 2.34 2.25 1ap0A17 TYR 38 H 0.38 0.36 0.15 -0.55 8.29 8.63 1ap0A17 TYR 38 HA 0.19 0.08 0.99 -0.75 4.56 5.07 1ap0A17 TYR 38 HB2 0.05 0.04 -0.07 -0.04 3.06 3.05 1ap0A17 TYR 38 HB3 -0.06 -0.04 -0.06 -0.04 2.98 2.78 1ap0A17 TYR 38 HD2 0.01 -0.00 -0.15 -0.04 7.15 6.96 1ap0A17 TYR 38 HE2 0.18 -0.03 -0.10 -0.04 6.85 6.86 1ap0A17 LEU 39 H -0.35 0.42 0.20 -0.55 8.37 8.09 1ap0A17 LEU 39 HA -0.83 0.52 0.78 -0.75 4.35 4.06 1ap0A17 LEU 39 HB2 -3.63 0.02 -0.11 -0.04 1.64 -2.13 1ap0A17 LEU 39 HB3 -1.00 -0.11 0.04 -0.04 1.64 0.54 1ap0A17 LEU 39 HG -0.72 0.00 -0.11 -0.04 1.64 0.77 1ap0A17 LEU 39 HD13 -0.66 0.03 -0.08 -0.04 0.93 0.19 1ap0A17 LEU 39 HD23 -0.35 -0.06 -0.23 -0.04 0.89 0.21 1ap0A17 LEU 40 H -0.35 0.44 0.31 -0.55 8.37 8.21 1ap0A17 LEU 40 HA -0.28 0.03 0.66 -0.75 4.35 4.01 1ap0A17 LEU 40 HB2 -0.40 -0.08 0.24 -0.04 1.64 1.36 1ap0A17 LEU 40 HB3 -0.27 -0.04 0.08 -0.04 1.64 1.38 1ap0A17 LEU 40 HG -0.46 -0.09 -0.10 -0.04 1.64 0.95 1ap0A17 LEU 40 HD13 -0.16 0.07 -0.37 -0.04 0.93 0.43 1ap0A17 LEU 40 HD23 -0.64 0.07 -0.06 -0.04 0.89 0.21 1ap0A17 LYS 41 H -0.29 0.34 0.26 -0.55 8.42 8.18 1ap0A17 LYS 41 HA -0.02 -0.00 0.85 -0.75 4.32 4.40 1ap0A17 LYS 41 HB2 -0.07 0.14 0.13 -0.04 1.87 2.02 1ap0A17 LYS 41 HB3 0.03 -0.18 0.20 -0.04 1.79 1.79 1ap0A17 LYS 41 HG2 -0.09 -0.02 -0.00 -0.04 1.46 1.31 1ap0A17 LYS 41 HG3 -0.14 0.15 0.07 -0.04 1.46 1.49 1ap0A17 LYS 41 HD2 -0.02 0.13 0.14 -0.04 1.69 1.90 1ap0A17 LYS 41 HD3 -0.04 0.04 0.02 -0.04 1.68 1.66 1ap0A17 LYS 41 HE2 -0.08 0.06 -0.10 -0.04 2.99 2.82 1ap0A17 LYS 41 HE3 -0.08 -0.01 -0.11 -0.04 2.99 2.75 1ap0A17 TRP 42 H 0.16 0.20 0.07 -0.55 7.97 7.86 1ap0A17 TRP 42 HA 0.01 0.33 0.91 -0.75 4.62 5.13 1ap0A17 TRP 42 HB2 -0.03 -0.06 -0.03 -0.04 3.23 3.07 1ap0A17 TRP 42 HB3 0.03 0.01 0.10 -0.04 3.23 3.33 1ap0A17 TRP 42 HD1 -0.06 -0.29 -0.24 -0.04 7.22 6.59 1ap0A17 TRP 42 HE1 -0.05 -0.11 -0.09 -0.04 10.20 9.91 1ap0A17 TRP 42 HE3 0.14 -0.06 -0.11 -0.04 7.59 7.51 1ap0A17 TRP 42 HZ2 0.02 -0.01 -0.13 -0.04 7.44 7.28 1ap0A17 TRP 42 HZ3 0.07 0.07 -0.28 -0.04 7.13 6.94 1ap0A17 TRP 42 HH2 0.04 0.01 -0.12 -0.04 7.19 7.09 1ap0A17 LYS 43 H 0.21 0.21 0.06 -0.55 8.42 8.35 1ap0A17 LYS 43 HA 0.04 0.02 0.42 -0.75 4.32 4.05 1ap0A17 LYS 43 HB2 0.06 0.06 0.06 -0.04 1.87 2.01 1ap0A17 LYS 43 HB3 0.09 0.03 0.08 -0.04 1.79 1.95 1ap0A17 LYS 43 HG2 0.21 0.03 0.05 -0.04 1.46 1.71 1ap0A17 LYS 43 HG3 0.30 -0.16 0.15 -0.04 1.46 1.71 1ap0A17 LYS 43 HD2 0.32 0.01 -0.07 -0.04 1.69 1.92 1ap0A17 LYS 43 HD3 0.09 0.04 -0.30 -0.04 1.68 1.47 1ap0A17 LYS 43 HE2 0.14 0.04 0.01 -0.04 2.99 3.14 1ap0A17 LYS 43 HE3 0.10 0.03 -0.02 -0.04 2.99 3.06 1ap0A17 GLY 44 H -0.03 0.12 0.25 -0.55 8.43 8.23 1ap0A17 GLY 44 HA2 -0.19 0.00 0.38 -0.51 4.01 3.69 1ap0A17 GLY 44 HA3 -0.27 0.12 0.59 -0.51 4.01 3.94 1ap0A17 PHE 45 H 0.03 0.24 0.03 -0.55 8.34 8.09 1ap0A17 PHE 45 HA -0.03 0.14 0.54 -0.75 4.62 4.51 1ap0A17 PHE 45 HB2 -0.04 0.10 -0.19 -0.04 3.15 2.98 1ap0A17 PHE 45 HB3 -0.01 -0.30 0.10 -0.04 3.06 2.81 1ap0A17 PHE 45 HD2 -0.21 -0.07 0.02 -0.04 7.28 6.98 1ap0A17 PHE 45 HE2 -0.13 -0.03 0.01 -0.04 7.38 7.20 1ap0A17 PHE 45 HZ -0.05 -0.02 0.02 -0.04 7.32 7.22 1ap0A17 SER 46 H 0.21 0.25 0.11 -0.55 8.46 8.49 1ap0A17 SER 46 HA 0.05 -0.06 0.63 -0.75 4.49 4.36 1ap0A17 SER 46 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1ap0A17 SER 46 HB3 0.05 0.05 -0.38 -0.04 3.93 3.61 1ap0A17 ASP 47 H -0.01 0.09 0.13 -0.55 8.40 8.06 1ap0A17 ASP 47 HA -0.04 0.02 0.27 -0.75 4.63 4.13 1ap0A17 ASP 47 HB2 -0.01 0.27 -0.09 -0.04 2.71 2.84 1ap0A17 ASP 47 HB3 -0.02 0.05 0.15 -0.04 2.70 2.84 1ap0A17 GLU 48 H 0.01 -0.24 -0.69 -0.55 8.60 7.13 1ap0A17 GLU 48 HA -0.11 0.25 0.62 -0.75 4.29 4.30 1ap0A17 GLU 48 HB2 -0.19 -0.25 0.08 -0.04 2.09 1.70 1ap0A17 GLU 48 HB3 -0.57 0.09 -0.05 -0.04 1.99 1.42 1ap0A17 GLU 48 HG2 -0.07 0.14 -0.05 -0.04 2.34 2.32 1ap0A17 GLU 48 HG3 0.01 -0.10 0.07 -0.04 2.34 2.27 1ap0A17 ASP 49 H 0.04 -0.17 0.01 -0.55 8.40 7.74 1ap0A17 ASP 49 HA -0.07 0.25 0.64 -0.75 4.63 4.70 1ap0A17 ASP 49 HB2 0.20 -0.11 0.06 -0.04 2.71 2.81 1ap0A17 ASP 49 HB3 0.32 -0.02 -0.06 -0.04 2.70 2.90 1ap0A17 ASN 50 H 0.09 -0.16 0.02 -0.55 8.53 7.93 1ap0A17 ASN 50 HA -0.14 0.07 0.33 -0.75 4.76 4.26 1ap0A17 ASN 50 HB2 -0.03 0.08 -0.57 -0.04 2.88 2.31 1ap0A17 ASN 50 HB3 -0.08 0.04 0.15 -0.04 2.79 2.86 1ap0A17 ASN 50 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.96 1ap0A17 ASN 50 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.55 1ap0A17 THR 51 H 0.22 0.02 -0.17 -0.55 8.28 7.80 1ap0A17 THR 51 HA 0.10 0.22 0.68 -0.75 4.39 4.63 1ap0A17 THR 51 HB 0.17 0.05 -0.06 -0.04 4.32 4.44 1ap0A17 THR 51 HG23 0.62 -0.03 -0.11 -0.04 1.22 1.66 1ap0A17 TRP 52 H 0.38 0.17 0.07 -0.55 7.97 8.05 1ap0A17 TRP 52 HA 0.08 0.38 0.72 -0.75 4.62 5.05 1ap0A17 TRP 52 HB2 0.05 0.00 0.15 -0.04 3.23 3.40 1ap0A17 TRP 52 HB3 0.04 -0.06 -0.04 -0.04 3.23 3.12 1ap0A17 TRP 52 HD1 0.04 -0.01 0.01 -0.04 7.22 7.22 1ap0A17 TRP 52 HE1 0.01 0.06 -0.05 -0.04 10.20 10.18 1ap0A17 TRP 52 HE3 -0.04 -0.06 -0.37 -0.04 7.59 7.08 1ap0A17 TRP 52 HZ2 -0.01 0.04 -0.10 -0.04 7.44 7.33 1ap0A17 TRP 52 HZ3 -0.11 -0.16 -0.50 -0.04 7.13 6.32 1ap0A17 TRP 52 HH2 -0.04 0.04 -0.20 -0.04 7.19 6.94 1ap0A17 GLU 53 H 0.17 0.53 0.22 -0.55 8.60 8.98 1ap0A17 GLU 53 HA 0.21 0.18 0.71 -0.75 4.29 4.64 1ap0A17 GLU 53 HB2 0.10 -0.04 0.00 -0.04 2.09 2.11 1ap0A17 GLU 53 HB3 0.17 0.05 0.03 -0.04 1.99 2.20 1ap0A17 GLU 53 HG2 0.34 -0.07 -0.30 -0.04 2.34 2.27 1ap0A17 GLU 53 HG3 0.25 -0.03 -0.09 -0.04 2.34 2.44 1ap0A17 PRO 54 HA 0.15 0.29 0.56 -0.51 4.44 4.94 1ap0A17 PRO 54 HB2 0.08 -0.08 -0.05 -0.04 2.28 2.20 1ap0A17 PRO 54 HB3 0.09 0.08 0.06 -0.04 2.02 2.22 1ap0A17 PRO 54 HG2 0.09 0.02 -0.01 -0.04 2.03 2.09 1ap0A17 PRO 54 HG3 0.09 0.10 0.05 -0.04 2.03 2.22 1ap0A17 PRO 54 HD2 0.14 0.06 0.16 -0.04 3.68 4.00 1ap0A17 PRO 54 HD3 0.15 0.22 0.22 -0.04 3.65 4.20 1ap0A17 GLU 55 H 0.17 0.51 0.21 -0.55 8.60 8.94 1ap0A17 GLU 55 HA 0.01 0.02 0.36 -0.75 4.29 3.93 1ap0A17 GLU 55 HB2 0.03 -0.00 0.08 -0.04 2.09 2.16 1ap0A17 GLU 55 HB3 0.23 0.05 0.03 -0.04 1.99 2.26 1ap0A17 GLU 55 HG2 0.15 0.12 0.13 -0.04 2.34 2.70 1ap0A17 GLU 55 HG3 0.08 0.03 -0.19 -0.04 2.34 2.22 1ap0A17 GLU 56 H 0.07 0.01 -0.67 -0.55 8.60 7.46 1ap0A17 GLU 56 HA 0.03 0.18 0.65 -0.75 4.29 4.39 1ap0A17 GLU 56 HB2 0.04 0.00 0.11 -0.04 2.09 2.21 1ap0A17 GLU 56 HB3 0.03 0.04 0.15 -0.04 1.99 2.17 1ap0A17 GLU 56 HG2 0.04 0.05 -0.10 -0.04 2.34 2.29 1ap0A17 GLU 56 HG3 0.06 -0.10 -0.01 -0.04 2.34 2.25 1ap0A17 ASN 57 H 0.03 0.15 -0.59 -0.55 8.53 7.57 1ap0A17 ASN 57 HA 0.03 0.07 0.40 -0.75 4.76 4.50 1ap0A17 ASN 57 HB2 0.06 -0.05 -0.32 -0.04 2.88 2.53 1ap0A17 ASN 57 HB3 0.07 -0.05 -0.09 -0.04 2.79 2.67 1ap0A17 ASN 57 HD21 0.04 -0.05 0.12 -0.04 7.03 7.10 1ap0A17 ASN 57 HD22 0.03 -0.04 0.08 -0.04 7.74 7.77 1ap0A17 LEU 58 H 0.02 0.22 0.07 -0.55 8.37 8.13 1ap0A17 LEU 58 HA 0.01 0.02 0.35 -0.75 4.35 3.97 1ap0A17 LEU 58 HB2 -0.05 0.05 0.07 -0.04 1.64 1.66 1ap0A17 LEU 58 HB3 -0.09 -0.11 -0.06 -0.04 1.64 1.33 1ap0A17 LEU 58 HG 0.01 0.04 -0.04 -0.04 1.64 1.62 1ap0A17 LEU 58 HD13 -0.06 0.00 -0.20 -0.04 0.93 0.63 1ap0A17 LEU 58 HD23 -0.19 -0.02 -0.03 -0.04 0.89 0.61 1ap0A17 ASP 59 H -0.02 0.08 0.10 -0.55 8.40 8.01 1ap0A17 ASP 59 HA -0.02 0.25 0.84 -0.75 4.63 4.95 1ap0A17 ASP 59 HB2 0.00 -0.06 0.23 -0.04 2.71 2.84 1ap0A17 ASP 59 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 1ap0A17 CYS 60 H -0.06 0.24 -0.49 -0.55 8.50 7.64 1ap0A17 CYS 60 HA -0.05 0.22 0.71 -0.75 4.58 4.71 1ap0A17 CYS 60 HB2 -0.11 -0.05 -0.16 -0.04 2.97 2.61 1ap0A17 CYS 60 HB3 -0.11 -0.17 0.16 -0.04 2.97 2.81 1ap0A17 PRO 61 HA -0.06 0.11 0.45 -0.51 4.44 4.42 1ap0A17 PRO 61 HB2 -0.02 0.07 0.05 -0.04 2.28 2.33 1ap0A17 PRO 61 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 1ap0A17 PRO 61 HG2 -0.02 0.07 -0.03 -0.04 2.03 2.00 1ap0A17 PRO 61 HG3 -0.02 0.12 -0.00 -0.04 2.03 2.08 1ap0A17 PRO 61 HD2 -0.03 0.15 0.09 -0.04 3.68 3.84 1ap0A17 PRO 61 HD3 -0.03 0.18 -0.18 -0.04 3.65 3.58 1ap0A17 ASP 62 H -0.05 0.07 -0.53 -0.55 8.40 7.35 1ap0A17 ASP 62 HA -0.02 0.21 0.55 -0.75 4.63 4.62 1ap0A17 ASP 62 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.68 1ap0A17 ASP 62 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.65 1ap0A17 LEU 63 H -0.06 0.17 -0.07 -0.55 8.37 7.86 1ap0A17 LEU 63 HA 0.01 0.17 0.69 -0.75 4.35 4.46 1ap0A17 LEU 63 HB2 -0.11 0.08 0.02 -0.04 1.64 1.59 1ap0A17 LEU 63 HB3 -0.05 0.00 0.12 -0.04 1.64 1.66 1ap0A17 LEU 63 HG -0.04 -0.08 -0.08 -0.04 1.64 1.40 1ap0A17 LEU 63 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 1ap0A17 LEU 63 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 1ap0A17 ILE 64 H -0.09 0.18 -0.21 -0.55 8.25 7.58 1ap0A17 ILE 64 HA -0.27 0.12 0.46 -0.75 4.18 3.73 1ap0A17 ILE 64 HB -0.11 -0.05 0.10 -0.04 1.89 1.79 1ap0A17 ILE 64 HG12 -0.22 0.08 0.10 -0.04 1.49 1.41 1ap0A17 ILE 64 HG13 -0.18 -0.01 -0.08 -0.04 1.21 0.89 1ap0A17 ILE 64 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.72 1ap0A17 ILE 64 HD13 -0.66 -0.00 -0.04 -0.04 0.88 0.14 1ap0A17 ALA 65 H -0.03 0.21 -0.43 -0.55 8.40 7.60 1ap0A17 ALA 65 HA 0.00 0.17 0.77 -0.75 4.34 4.53 1ap0A17 ALA 65 HB3 -0.01 0.08 0.08 -0.04 1.41 1.52 1ap0A17 GLU 66 H 0.02 -0.03 -0.47 -0.55 8.60 7.58 1ap0A17 GLU 66 HA 0.02 0.18 0.74 -0.75 4.29 4.47 1ap0A17 GLU 66 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 1ap0A17 GLU 66 HB3 0.05 -0.13 0.30 -0.04 1.99 2.16 1ap0A17 GLU 66 HG2 0.07 -0.03 -0.17 -0.04 2.34 2.17 1ap0A17 GLU 66 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39 1ap0A17 PHE 67 H 0.16 0.34 -0.01 -0.55 8.34 8.28 1ap0A17 PHE 67 HA 0.00 0.13 0.54 -0.75 4.62 4.54 1ap0A17 PHE 67 HB2 0.01 -0.01 0.03 -0.04 3.15 3.14 1ap0A17 PHE 67 HB3 0.05 0.19 0.06 -0.04 3.06 3.32 1ap0A17 PHE 67 HD2 0.12 0.02 -0.20 -0.04 7.28 7.18 1ap0A17 PHE 67 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.20 1ap0A17 PHE 67 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1ap0A17 LEU 68 H 0.10 0.05 -0.52 -0.55 8.37 7.45 1ap0A17 LEU 68 HA 0.07 0.05 0.28 -0.75 4.35 3.99 1ap0A17 LEU 68 HB2 0.04 -0.01 0.07 -0.04 1.64 1.69 1ap0A17 LEU 68 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 1ap0A17 LEU 68 HG 0.13 0.15 0.17 -0.04 1.64 2.05 1ap0A17 LEU 68 HD13 0.03 -0.03 0.00 -0.04 0.93 0.90 1ap0A17 LEU 68 HD23 0.09 -0.02 0.01 -0.04 0.89 0.93 1ap0A17 GLN 69 H -0.06 0.24 -0.44 -0.55 8.47 7.66 1ap0A17 GLN 69 HA -0.09 0.08 0.51 -0.75 4.36 4.11 1ap0A17 GLN 69 HB2 -0.05 0.09 -0.02 -0.04 2.15 2.12 1ap0A17 GLN 69 HB3 -0.05 0.01 0.08 -0.04 2.02 2.01 1ap0A17 GLN 69 HG2 -0.03 -0.10 -0.08 -0.04 2.40 2.15 1ap0A17 GLN 69 HG3 -0.02 0.12 0.04 -0.04 2.39 2.49 1ap0A17 GLN 69 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 1ap0A17 GLN 69 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 1ap0A17 SER 70 H -0.24 0.10 -0.70 -0.55 8.46 7.08 1ap0A17 SER 70 HA -0.18 0.11 0.33 -0.75 4.49 4.00 1ap0A17 SER 70 HB2 -0.35 0.01 0.04 -0.04 3.95 3.61 1ap0A17 SER 70 HB3 -0.14 -0.10 0.07 -0.04 3.93 3.72 1ap0A17 GLN 71 H -0.55 0.38 -0.53 -0.55 8.47 7.22 1ap0A17 GLN 71 HA -0.49 0.04 0.45 -0.75 4.36 3.61 1ap0A17 GLN 71 HB2 -0.79 -0.05 0.01 -0.04 2.15 1.28 1ap0A17 GLN 71 HB3 -0.29 0.17 0.08 -0.04 2.02 1.95 1ap0A17 GLN 71 HG2 -0.04 -0.04 -0.04 -0.04 2.40 2.23 1ap0A17 GLN 71 HG3 -0.09 0.03 -0.14 -0.04 2.39 2.15 1ap0A17 GLN 71 HE21 0.27 -0.11 0.11 -0.04 6.97 7.20 1ap0A17 GLN 71 HE22 0.14 -0.01 0.02 -0.04 7.69 7.81 1ap0A17 LYS 72 H -0.19 0.18 -0.34 -0.55 8.42 7.51 1ap0A17 LYS 72 HA -0.07 0.08 0.55 -0.75 4.32 4.12 1ap0A17 LYS 72 HB2 -0.08 0.10 0.12 -0.04 1.87 1.97 1ap0A17 LYS 72 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.68 1ap0A17 LYS 72 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 1ap0A17 LYS 72 HG3 -0.08 0.05 0.04 -0.04 1.46 1.43 1ap0A17 LYS 72 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1ap0A17 LYS 72 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 1ap0A17 LYS 72 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1ap0A17 LYS 72 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1ap0A17 THR 73 H -0.12 0.29 -0.23 -0.55 8.28 7.68 1ap0A17 THR 73 HA -0.06 0.00 0.36 -0.75 4.39 3.94 1ap0A17 THR 73 HB -0.03 0.20 -0.13 -0.04 4.32 4.32 1ap0A17 THR 73 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 1ap0A17 ALA 74 H -0.09 0.08 0.05 -0.55 8.40 7.88 1ap0A17 ALA 74 HA -0.02 0.23 0.88 -0.75 4.34 4.67 1ap0A17 ALA 74 HB3 -0.23 0.06 0.07 -0.04 1.41 1.27 1ap0A17 HIS 75 H -0.17 0.19 0.12 -0.55 8.41 8.01 1ap0A17 HIS 75 HA 0.01 0.16 0.72 -0.75 4.63 4.77 1ap0A17 HIS 75 HB2 0.02 0.04 0.18 -0.04 3.26 3.47 1ap0A17 HIS 75 HB3 0.02 0.03 0.21 -0.04 3.20 3.42 1ap0A17 HIS 75 HD2 0.02 0.05 -0.39 -0.04 6.97 6.61 1ap0A17 HIS 75 HE1 0.06 0.02 0.00 -0.04 7.75 7.79 1ap0A17 GLU 76 H 0.06 0.22 -0.72 -0.55 8.60 7.61 1ap0A17 GLU 76 HA 0.04 0.23 0.80 -0.75 4.29 4.61 1ap0A17 GLU 76 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.97 1ap0A17 GLU 76 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1ap0A17 GLU 76 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1ap0A17 GLU 76 HG3 0.05 0.24 -0.36 -0.04 2.34 2.22 1ap0A17 THR 77 H 0.05 0.12 -0.05 -0.55 8.28 7.84 1ap0A17 THR 77 HA 0.01 0.23 0.72 -0.75 4.39 4.60 1ap0A17 THR 77 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 1ap0A17 THR 77 HG23 0.01 0.04 -0.14 -0.04 1.22 1.08 1ap0A17 ASP 78 H 0.03 0.08 -0.08 -0.55 8.40 7.88 1ap0A17 ASP 78 HA 0.01 0.08 0.71 -0.75 4.63 4.68 1ap0A17 ASP 78 HB2 0.01 0.03 0.06 -0.04 2.71 2.78 1ap0A17 ASP 78 HB3 0.00 0.02 -0.03 -0.04 2.70 2.65 1ap0A17 LYS 79 H 0.01 -0.02 0.16 -0.55 8.42 8.01 1ap0A17 LYS 79 HA 0.00 0.13 0.59 -0.75 4.32 4.28 1ap0A17 LYS 79 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1ap0A17 LYS 79 HB3 0.01 0.06 -0.37 -0.04 1.79 1.45 1ap0A17 LYS 79 HG2 0.01 -0.09 0.02 -0.04 1.46 1.35 1ap0A17 LYS 79 HG3 0.00 0.27 -0.20 -0.04 1.46 1.49 1ap0A17 LYS 79 HD2 0.00 0.02 -0.07 -0.04 1.69 1.61 1ap0A17 LYS 79 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.55 1ap0A17 LYS 79 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1ap0A17 LYS 79 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1ap0A17 SER 80 H 0.00 -0.01 0.11 -0.55 8.46 8.02 1ap0A17 SER 80 HA 0.00 0.05 0.23 -0.75 4.49 4.01 1ap0A17 SER 80 HB2 0.00 -0.08 -0.20 -0.04 3.95 3.63 1ap0A17 SER 80 HB3 0.00 0.18 0.04 -0.04 3.93 4.10