============================================================================= 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 14.788 18.201 22.136 -99.200 -91.000 TYR 14 0.840 12.696 4.328 6.544 -99.200 -91.000 TYR 31 0.840 -1.473 -3.293 1.543 -99.200 -91.000 TRP 35 1.040 9.166 2.859 2.034 -99.200 -91.000 TRP6 35 1.020 8.466 3.699 4.169 -99.200 -91.000 PHE 38 1.000 15.658 5.875 2.468 -99.200 -91.000 TRP 45 1.040 6.798 -5.830 -2.653 -99.200 -91.000 TRP6 45 1.020 4.593 -5.675 -3.568 -99.200 -91.000 PHE 60 1.000 -3.935 -0.215 -4.565 -99.200 -91.000 HIS 68 0.900 -10.319 6.792 -10.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ap0A20 HIS 8 HA 0.00 -0.17 0.17 -0.75 4.63 3.88 1ap0A20 HIS 8 HB2 0.00 0.04 0.07 -0.04 3.26 3.33 1ap0A20 HIS 8 HB3 0.00 0.07 0.13 -0.04 3.20 3.36 1ap0A20 HIS 8 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1ap0A20 HIS 8 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1ap0A20 MET 9 H -0.02 -0.00 0.07 -0.55 8.47 7.98 1ap0A20 MET 9 HA -0.00 -0.07 0.33 -0.75 4.52 4.02 1ap0A20 MET 9 HB2 -0.02 0.04 -0.45 -0.04 2.15 1.68 1ap0A20 MET 9 HB3 0.00 -0.16 0.14 -0.04 2.03 1.97 1ap0A20 MET 9 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.58 1ap0A20 MET 9 HG3 -0.02 0.00 0.11 -0.04 2.56 2.61 1ap0A20 MET 9 HE3 -0.06 -0.00 0.05 -0.04 2.10 2.05 1ap0A20 VAL 10 H 0.01 -0.07 0.17 -0.55 8.24 7.80 1ap0A20 VAL 10 HA 0.02 0.17 0.61 -0.75 4.13 4.18 1ap0A20 VAL 10 HB 0.01 -0.13 0.16 -0.04 2.12 2.12 1ap0A20 VAL 10 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 1ap0A20 VAL 10 HG23 0.01 -0.01 -0.00 -0.04 0.95 0.90 1ap0A20 GLU 11 H 0.01 -0.11 0.09 -0.55 8.60 8.05 1ap0A20 GLU 11 HA 0.01 -0.07 0.30 -0.75 4.29 3.78 1ap0A20 GLU 11 HB2 0.01 -0.07 0.13 -0.04 2.09 2.13 1ap0A20 GLU 11 HB3 0.02 0.07 -0.07 -0.04 1.99 1.98 1ap0A20 GLU 11 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1ap0A20 GLU 11 HG3 0.01 -0.14 0.12 -0.04 2.34 2.29 1ap0A20 GLU 12 H 0.02 -0.05 0.11 -0.55 8.60 8.13 1ap0A20 GLU 12 HA 0.01 -0.17 0.39 -0.75 4.29 3.78 1ap0A20 GLU 12 HB2 0.05 -0.13 -0.46 -0.04 2.09 1.51 1ap0A20 GLU 12 HB3 0.05 0.26 0.23 -0.04 1.99 2.49 1ap0A20 GLU 12 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.18 1ap0A20 GLU 12 HG3 0.02 -0.09 -0.01 -0.04 2.34 2.23 1ap0A20 VAL 13 H 0.01 -0.08 0.11 -0.55 8.24 7.74 1ap0A20 VAL 13 HA 0.01 0.26 0.57 -0.75 4.13 4.22 1ap0A20 VAL 13 HB 0.00 -0.17 0.20 -0.04 2.12 2.11 1ap0A20 VAL 13 HG13 0.00 0.06 0.00 -0.04 0.97 0.99 1ap0A20 VAL 13 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 1ap0A20 LEU 14 H -0.00 -0.09 0.08 -0.55 8.37 7.81 1ap0A20 LEU 14 HA -0.01 -0.05 0.31 -0.75 4.35 3.84 1ap0A20 LEU 14 HB2 -0.03 0.26 -0.69 -0.04 1.64 1.14 1ap0A20 LEU 14 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.60 1ap0A20 LEU 14 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 1ap0A20 LEU 14 HD13 -0.03 -0.04 0.07 -0.04 0.93 0.89 1ap0A20 LEU 14 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1ap0A20 GLU 15 H -0.02 0.15 0.10 -0.55 8.60 8.28 1ap0A20 GLU 15 HA -0.00 0.19 0.87 -0.75 4.29 4.59 1ap0A20 GLU 15 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 1ap0A20 GLU 15 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 1ap0A20 GLU 15 HG2 -0.00 0.15 -0.05 -0.04 2.34 2.39 1ap0A20 GLU 15 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.22 1ap0A20 GLU 16 H -0.00 0.23 -0.08 -0.55 8.60 8.20 1ap0A20 GLU 16 HA -0.00 0.02 0.47 -0.75 4.29 4.03 1ap0A20 GLU 16 HB2 -0.02 -0.01 -0.45 -0.04 2.09 1.58 1ap0A20 GLU 16 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 1ap0A20 GLU 16 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.29 1ap0A20 GLU 16 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1ap0A20 GLU 17 H 0.01 0.09 0.07 -0.55 8.60 8.22 1ap0A20 GLU 17 HA 0.01 0.12 0.55 -0.75 4.29 4.22 1ap0A20 GLU 17 HB2 0.01 -0.08 0.23 -0.04 2.09 2.21 1ap0A20 GLU 17 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1ap0A20 GLU 17 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 1ap0A20 GLU 17 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 1ap0A20 GLU 18 H 0.02 0.10 0.14 -0.55 8.60 8.32 1ap0A20 GLU 18 HA 0.03 0.21 0.84 -0.75 4.29 4.62 1ap0A20 GLU 18 HB2 0.03 -0.10 -0.01 -0.04 2.09 1.97 1ap0A20 GLU 18 HB3 0.06 0.08 -0.08 -0.04 1.99 2.00 1ap0A20 GLU 18 HG2 0.06 0.08 0.09 -0.04 2.34 2.53 1ap0A20 GLU 18 HG3 0.04 0.14 0.05 -0.04 2.34 2.53 1ap0A20 GLU 19 H 0.05 0.14 0.10 -0.55 8.60 8.34 1ap0A20 GLU 19 HA 0.04 0.16 0.81 -0.75 4.29 4.55 1ap0A20 GLU 19 HB2 0.03 0.05 -0.19 -0.04 2.09 1.94 1ap0A20 GLU 19 HB3 0.04 -0.09 0.09 -0.04 1.99 1.99 1ap0A20 GLU 19 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 1ap0A20 GLU 19 HG3 0.04 -0.02 -0.12 -0.04 2.34 2.20 1ap0A20 GLU 20 H 0.06 0.05 0.15 -0.55 8.60 8.31 1ap0A20 GLU 20 HA 0.12 0.10 0.55 -0.75 4.29 4.31 1ap0A20 GLU 20 HB2 0.13 -0.02 0.12 -0.04 2.09 2.28 1ap0A20 GLU 20 HB3 0.07 0.01 0.11 -0.04 1.99 2.13 1ap0A20 GLU 20 HG2 0.05 -0.06 0.06 -0.04 2.34 2.36 1ap0A20 GLU 20 HG3 0.01 0.03 -0.16 -0.04 2.34 2.18 1ap0A20 TYR 21 H 0.22 0.09 0.12 -0.55 8.29 8.17 1ap0A20 TYR 21 HA -0.16 -0.00 0.40 -0.75 4.56 4.05 1ap0A20 TYR 21 HB2 -0.10 -0.04 -0.38 -0.04 3.06 2.50 1ap0A20 TYR 21 HB3 -0.05 0.02 0.15 -0.04 2.98 3.05 1ap0A20 TYR 21 HD2 -0.46 -0.03 0.01 -0.04 7.15 6.63 1ap0A20 TYR 21 HE2 -0.79 -0.00 -0.01 -0.04 6.85 6.01 1ap0A20 VAL 22 H 0.19 0.14 0.10 -0.55 8.24 8.11 1ap0A20 VAL 22 HA 0.18 0.25 0.85 -0.75 4.13 4.65 1ap0A20 VAL 22 HB 0.10 -0.07 -0.06 -0.04 2.12 2.05 1ap0A20 VAL 22 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1ap0A20 VAL 22 HG23 0.09 0.06 -0.34 -0.04 0.95 0.72 1ap0A20 VAL 23 H -0.02 0.21 0.13 -0.55 8.24 8.01 1ap0A20 VAL 23 HA -0.46 0.13 0.90 -0.75 4.13 3.95 1ap0A20 VAL 23 HB -0.29 -0.03 -0.08 -0.04 2.12 1.68 1ap0A20 VAL 23 HG13 -0.69 0.02 -0.11 -0.04 0.97 0.14 1ap0A20 VAL 23 HG23 -0.11 0.03 0.08 -0.04 0.95 0.91 1ap0A20 GLU 24 H -0.26 0.39 0.24 -0.55 8.60 8.42 1ap0A20 GLU 24 HA -0.07 0.15 0.75 -0.75 4.29 4.37 1ap0A20 GLU 24 HB2 -0.06 -0.05 -0.05 -0.04 2.09 1.89 1ap0A20 GLU 24 HB3 -0.11 0.00 0.04 -0.04 1.99 1.88 1ap0A20 GLU 24 HG2 -0.05 -0.00 -0.03 -0.04 2.34 2.21 1ap0A20 GLU 24 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.31 1ap0A20 LYS 25 H -0.23 0.12 0.19 -0.55 8.42 7.94 1ap0A20 LYS 25 HA -0.13 0.04 0.26 -0.75 4.32 3.74 1ap0A20 LYS 25 HB2 -0.10 -0.03 -0.52 -0.04 1.87 1.19 1ap0A20 LYS 25 HB3 -0.10 0.01 0.04 -0.04 1.79 1.71 1ap0A20 LYS 25 HG2 -0.05 -0.08 0.13 -0.04 1.46 1.42 1ap0A20 LYS 25 HG3 -0.07 0.09 0.31 -0.04 1.46 1.75 1ap0A20 LYS 25 HD2 -0.04 -0.05 0.06 -0.04 1.69 1.62 1ap0A20 LYS 25 HD3 -0.05 0.11 0.07 -0.04 1.68 1.77 1ap0A20 LYS 25 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1ap0A20 LYS 25 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1ap0A20 VAL 26 H -0.12 0.26 0.13 -0.55 8.24 7.97 1ap0A20 VAL 26 HA -0.28 0.07 1.00 -0.75 4.13 4.17 1ap0A20 VAL 26 HB -0.14 0.06 0.05 -0.04 2.12 2.04 1ap0A20 VAL 26 HG13 -0.37 0.00 -0.23 -0.04 0.97 0.33 1ap0A20 VAL 26 HG23 -0.18 -0.05 -0.30 -0.04 0.95 0.39 1ap0A20 LEU 27 H -0.36 0.33 0.26 -0.55 8.37 8.06 1ap0A20 LEU 27 HA -0.19 0.15 0.78 -0.75 4.35 4.33 1ap0A20 LEU 27 HB2 -0.31 0.19 0.19 -0.04 1.64 1.67 1ap0A20 LEU 27 HB3 -0.15 -0.01 0.03 -0.04 1.64 1.46 1ap0A20 LEU 27 HG -0.21 -0.18 -0.23 -0.04 1.64 0.98 1ap0A20 LEU 27 HD13 -0.23 -0.00 -0.31 -0.04 0.93 0.34 1ap0A20 LEU 27 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.71 1ap0A20 ASP 28 H -0.47 0.27 0.20 -0.55 8.40 7.86 1ap0A20 ASP 28 HA -0.74 0.15 0.39 -0.75 4.63 3.68 1ap0A20 ASP 28 HB2 -0.05 -0.05 -0.31 -0.04 2.71 2.26 1ap0A20 ASP 28 HB3 0.14 -0.02 0.08 -0.04 2.70 2.86 1ap0A20 ARG 29 H 0.06 0.31 0.19 -0.55 8.46 8.46 1ap0A20 ARG 29 HA -0.13 -0.04 0.79 -0.75 4.34 4.21 1ap0A20 ARG 29 HB2 -0.84 0.13 0.07 -0.04 1.90 1.22 1ap0A20 ARG 29 HB3 -1.58 0.01 -0.09 -0.04 1.80 0.09 1ap0A20 ARG 29 HG2 -0.06 0.04 -0.06 -0.04 1.67 1.55 1ap0A20 ARG 29 HG3 0.02 -0.06 0.09 -0.04 1.67 1.67 1ap0A20 ARG 29 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1ap0A20 ARG 29 HD3 -0.14 -0.02 -0.36 -0.04 3.22 2.65 1ap0A20 ARG 30 H 0.08 0.26 -0.12 -0.55 8.46 8.12 1ap0A20 ARG 30 HA -0.13 0.20 0.90 -0.75 4.34 4.55 1ap0A20 ARG 30 HB2 -1.23 -0.00 -0.21 -0.04 1.90 0.41 1ap0A20 ARG 30 HB3 -0.64 -0.07 0.03 -0.04 1.80 1.07 1ap0A20 ARG 30 HG2 -0.34 0.06 -0.23 -0.04 1.67 1.12 1ap0A20 ARG 30 HG3 -0.34 0.06 0.03 -0.04 1.67 1.37 1ap0A20 ARG 30 HD2 -0.46 0.04 -0.05 -0.04 3.22 2.71 1ap0A20 ARG 30 HD3 -1.22 -0.02 -0.08 -0.04 3.22 1.86 1ap0A20 VAL 31 H -0.09 0.22 0.13 -0.55 8.24 7.95 1ap0A20 VAL 31 HA -0.03 0.13 0.85 -0.75 4.13 4.32 1ap0A20 VAL 31 HB -0.03 0.03 0.18 -0.04 2.12 2.26 1ap0A20 VAL 31 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 1ap0A20 VAL 31 HG23 -0.01 0.01 0.03 -0.04 0.95 0.95 1ap0A20 VAL 32 H -0.03 0.25 0.10 -0.55 8.24 8.01 1ap0A20 VAL 32 HA -0.07 0.25 0.77 -0.75 4.13 4.32 1ap0A20 VAL 32 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 1ap0A20 VAL 32 HG13 -0.05 0.03 0.06 -0.04 0.97 0.97 1ap0A20 VAL 32 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.67 1ap0A20 LYS 33 H -0.03 0.12 -0.43 -0.55 8.42 7.52 1ap0A20 LYS 33 HA -0.01 0.01 0.31 -0.75 4.32 3.88 1ap0A20 LYS 33 HB2 -0.02 0.22 0.15 -0.04 1.87 2.18 1ap0A20 LYS 33 HB3 -0.01 -0.00 0.15 -0.04 1.79 1.88 1ap0A20 LYS 33 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1ap0A20 LYS 33 HG3 -0.03 -0.05 -0.12 -0.04 1.46 1.22 1ap0A20 LYS 33 HD2 -0.03 0.10 -0.30 -0.04 1.69 1.41 1ap0A20 LYS 33 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.56 1ap0A20 LYS 33 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1ap0A20 LYS 33 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1ap0A20 GLY 34 H 0.00 0.07 -0.02 -0.55 8.43 7.93 1ap0A20 GLY 34 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 1ap0A20 GLY 34 HA3 0.00 0.26 0.72 -0.51 4.01 4.48 1ap0A20 LYS 35 H 0.00 -0.00 -0.13 -0.55 8.42 7.73 1ap0A20 LYS 35 HA 0.03 0.28 0.89 -0.75 4.32 4.77 1ap0A20 LYS 35 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.74 1ap0A20 LYS 35 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 1ap0A20 LYS 35 HG2 0.02 0.10 -0.14 -0.04 1.46 1.40 1ap0A20 LYS 35 HG3 0.01 -0.03 -0.42 -0.04 1.46 0.98 1ap0A20 LYS 35 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 1ap0A20 LYS 35 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 1ap0A20 LYS 35 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.90 1ap0A20 LYS 35 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1ap0A20 VAL 36 H 0.07 0.20 0.10 -0.55 8.24 8.05 1ap0A20 VAL 36 HA 0.05 0.13 0.93 -0.75 4.13 4.48 1ap0A20 VAL 36 HB 0.13 -0.08 0.15 -0.04 2.12 2.29 1ap0A20 VAL 36 HG13 0.29 0.02 -0.11 -0.04 0.97 1.13 1ap0A20 VAL 36 HG23 0.07 0.02 -0.29 -0.04 0.95 0.72 1ap0A20 GLU 37 H 0.04 0.44 0.12 -0.55 8.60 8.65 1ap0A20 GLU 37 HA 0.23 0.26 0.64 -0.75 4.29 4.66 1ap0A20 GLU 37 HB2 0.07 0.32 0.17 -0.04 2.09 2.61 1ap0A20 GLU 37 HB3 0.48 -0.13 0.01 -0.04 1.99 2.31 1ap0A20 GLU 37 HG2 0.20 0.07 -0.12 -0.04 2.34 2.46 1ap0A20 GLU 37 HG3 0.17 0.01 -0.31 -0.04 2.34 2.17 1ap0A20 TYR 38 H 0.36 0.16 0.17 -0.55 8.29 8.43 1ap0A20 TYR 38 HA 0.10 0.08 0.85 -0.75 4.56 4.85 1ap0A20 TYR 38 HB2 -0.00 0.05 -0.06 -0.04 3.06 3.00 1ap0A20 TYR 38 HB3 -0.14 -0.05 0.00 -0.04 2.98 2.76 1ap0A20 TYR 38 HD2 -0.07 -0.04 -0.27 -0.04 7.15 6.73 1ap0A20 TYR 38 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.72 1ap0A20 LEU 39 H -0.48 0.29 0.02 -0.55 8.37 7.65 1ap0A20 LEU 39 HA -0.92 0.38 0.55 -0.75 4.35 3.61 1ap0A20 LEU 39 HB2 -4.05 -0.03 -0.06 -0.04 1.64 -2.54 1ap0A20 LEU 39 HB3 -1.00 -0.08 0.13 -0.04 1.64 0.66 1ap0A20 LEU 39 HG -0.70 0.03 -0.20 -0.04 1.64 0.72 1ap0A20 LEU 39 HD13 -1.81 -0.01 -0.37 -0.04 0.93 -1.30 1ap0A20 LEU 39 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.42 1ap0A20 LEU 40 H -0.38 0.47 0.40 -0.55 8.37 8.31 1ap0A20 LEU 40 HA -0.35 -0.08 0.91 -0.75 4.35 4.08 1ap0A20 LEU 40 HB2 -0.48 0.19 0.21 -0.04 1.64 1.51 1ap0A20 LEU 40 HB3 -0.35 -0.03 0.06 -0.04 1.64 1.27 1ap0A20 LEU 40 HG -0.75 -0.11 0.10 -0.04 1.64 0.83 1ap0A20 LEU 40 HD13 -1.66 -0.01 -0.14 -0.04 0.93 -0.92 1ap0A20 LEU 40 HD23 -0.31 0.03 0.08 -0.04 0.89 0.65 1ap0A20 LYS 41 H -0.31 0.37 0.12 -0.55 8.42 8.05 1ap0A20 LYS 41 HA -0.17 0.10 0.63 -0.75 4.32 4.13 1ap0A20 LYS 41 HB2 -0.15 0.01 -0.03 -0.04 1.87 1.65 1ap0A20 LYS 41 HB3 -0.13 -0.07 0.04 -0.04 1.79 1.59 1ap0A20 LYS 41 HG2 -0.05 -0.02 -0.15 -0.04 1.46 1.21 1ap0A20 LYS 41 HG3 -0.08 0.03 -0.05 -0.04 1.46 1.32 1ap0A20 LYS 41 HD2 -0.05 -0.06 -0.11 -0.04 1.69 1.42 1ap0A20 LYS 41 HD3 -0.03 0.17 -0.04 -0.04 1.68 1.74 1ap0A20 LYS 41 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1ap0A20 LYS 41 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1ap0A20 TRP 42 H 0.00 0.23 -0.15 -0.55 7.97 7.50 1ap0A20 TRP 42 HA -0.16 0.09 0.52 -0.75 4.62 4.31 1ap0A20 TRP 42 HB2 -0.14 0.17 0.04 -0.04 3.23 3.25 1ap0A20 TRP 42 HB3 -0.29 0.01 -0.04 -0.04 3.23 2.87 1ap0A20 TRP 42 HD1 -0.17 0.22 0.06 -0.04 7.22 7.29 1ap0A20 TRP 42 HE1 -0.12 -0.04 -0.02 -0.04 10.20 9.97 1ap0A20 TRP 42 HE3 -0.35 0.17 0.12 -0.04 7.59 7.48 1ap0A20 TRP 42 HZ2 -0.03 -0.03 -0.05 -0.04 7.44 7.29 1ap0A20 TRP 42 HZ3 -0.12 0.03 -0.55 -0.04 7.13 6.45 1ap0A20 TRP 42 HH2 0.03 0.01 -0.11 -0.04 7.19 7.08 1ap0A20 LYS 43 H 0.18 0.39 0.19 -0.55 8.42 8.62 1ap0A20 LYS 43 HA 0.08 0.09 0.69 -0.75 4.32 4.43 1ap0A20 LYS 43 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 1ap0A20 LYS 43 HB3 0.02 0.04 -0.11 -0.04 1.79 1.70 1ap0A20 LYS 43 HG2 0.05 0.05 -0.29 -0.04 1.46 1.23 1ap0A20 LYS 43 HG3 0.13 0.02 0.04 -0.04 1.46 1.60 1ap0A20 LYS 43 HD2 0.10 -0.04 -0.17 -0.04 1.69 1.54 1ap0A20 LYS 43 HD3 0.08 -0.00 -0.51 -0.04 1.68 1.21 1ap0A20 LYS 43 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1ap0A20 LYS 43 HE3 0.05 0.02 -0.10 -0.04 2.99 2.91 1ap0A20 GLY 44 H 0.09 0.16 0.11 -0.55 8.43 8.25 1ap0A20 GLY 44 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 1ap0A20 GLY 44 HA3 0.17 0.17 0.57 -0.51 4.01 4.41 1ap0A20 PHE 45 H 0.21 0.08 -0.49 -0.55 8.34 7.59 1ap0A20 PHE 45 HA -0.03 0.23 0.84 -0.75 4.62 4.91 1ap0A20 PHE 45 HB2 -0.07 0.00 -0.18 -0.04 3.15 2.86 1ap0A20 PHE 45 HB3 -0.07 0.03 0.11 -0.04 3.06 3.09 1ap0A20 PHE 45 HD2 -0.11 -0.00 -0.30 -0.04 7.28 6.84 1ap0A20 PHE 45 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 1ap0A20 PHE 45 HZ 0.09 -0.00 0.02 -0.04 7.32 7.39 1ap0A20 SER 46 H -0.07 0.27 -0.01 -0.55 8.46 8.10 1ap0A20 SER 46 HA -0.02 0.09 0.31 -0.75 4.49 4.12 1ap0A20 SER 46 HB2 0.02 0.05 0.08 -0.04 3.95 4.05 1ap0A20 SER 46 HB3 0.04 -0.00 -0.45 -0.04 3.93 3.49 1ap0A20 ASP 47 H 0.06 -0.09 -0.68 -0.55 8.40 7.14 1ap0A20 ASP 47 HA 0.04 -0.09 0.27 -0.75 4.63 4.09 1ap0A20 ASP 47 HB2 0.01 0.32 0.14 -0.04 2.71 3.14 1ap0A20 ASP 47 HB3 0.01 -0.01 0.14 -0.04 2.70 2.81 1ap0A20 GLU 48 H 0.06 0.05 -0.67 -0.55 8.60 7.49 1ap0A20 GLU 48 HA 0.01 -0.00 0.23 -0.75 4.29 3.78 1ap0A20 GLU 48 HB2 -0.00 -0.08 0.20 -0.04 2.09 2.17 1ap0A20 GLU 48 HB3 0.00 0.22 0.23 -0.04 1.99 2.39 1ap0A20 GLU 48 HG2 0.02 0.13 -0.46 -0.04 2.34 2.00 1ap0A20 GLU 48 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.17 1ap0A20 ASP 49 H 0.11 0.25 0.12 -0.55 8.40 8.34 1ap0A20 ASP 49 HA 0.07 0.15 0.74 -0.75 4.63 4.84 1ap0A20 ASP 49 HB2 0.12 -0.02 0.09 -0.04 2.71 2.86 1ap0A20 ASP 49 HB3 0.19 -0.05 0.27 -0.04 2.70 3.07 1ap0A20 ASN 50 H 0.00 0.37 -0.18 -0.55 8.53 8.17 1ap0A20 ASN 50 HA -0.02 -0.01 0.62 -0.75 4.76 4.59 1ap0A20 ASN 50 HB2 -0.32 -0.03 -0.12 -0.04 2.88 2.36 1ap0A20 ASN 50 HB3 -0.16 -0.12 -0.08 -0.04 2.79 2.39 1ap0A20 ASN 50 HD21 -0.08 0.04 0.01 -0.04 7.03 6.96 1ap0A20 ASN 50 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.64 1ap0A20 THR 51 H -0.15 0.26 0.35 -0.55 8.28 8.20 1ap0A20 THR 51 HA -0.04 0.14 0.66 -0.75 4.39 4.39 1ap0A20 THR 51 HB 0.36 -0.05 -0.08 -0.04 4.32 4.51 1ap0A20 THR 51 HG23 0.14 -0.00 0.04 -0.04 1.22 1.36 1ap0A20 TRP 52 H 0.24 0.20 0.08 -0.55 7.97 7.94 1ap0A20 TRP 52 HA 0.04 0.12 0.49 -0.75 4.62 4.53 1ap0A20 TRP 52 HB2 0.04 0.05 0.18 -0.04 3.23 3.46 1ap0A20 TRP 52 HB3 0.02 -0.05 0.01 -0.04 3.23 3.18 1ap0A20 TRP 52 HD1 0.03 0.04 0.00 -0.04 7.22 7.25 1ap0A20 TRP 52 HE1 0.01 0.06 -0.09 -0.04 10.20 10.14 1ap0A20 TRP 52 HE3 -0.06 -0.11 -0.23 -0.04 7.59 7.15 1ap0A20 TRP 52 HZ2 -0.02 0.06 -0.10 -0.04 7.44 7.33 1ap0A20 TRP 52 HZ3 -0.15 -0.18 -0.55 -0.04 7.13 6.21 1ap0A20 TRP 52 HH2 -0.06 0.07 -0.20 -0.04 7.19 6.96 1ap0A20 GLU 53 H 0.16 0.50 0.28 -0.55 8.60 8.99 1ap0A20 GLU 53 HA 0.19 0.23 0.87 -0.75 4.29 4.82 1ap0A20 GLU 53 HB2 0.18 0.02 0.08 -0.04 2.09 2.32 1ap0A20 GLU 53 HB3 0.15 0.03 -0.03 -0.04 1.99 2.11 1ap0A20 GLU 53 HG2 0.29 -0.00 -0.01 -0.04 2.34 2.58 1ap0A20 GLU 53 HG3 0.18 0.05 0.07 -0.04 2.34 2.60 1ap0A20 PRO 54 HA 0.15 0.30 0.64 -0.51 4.44 5.02 1ap0A20 PRO 54 HB2 0.07 -0.06 0.01 -0.04 2.28 2.26 1ap0A20 PRO 54 HB3 0.09 0.07 0.10 -0.04 2.02 2.23 1ap0A20 PRO 54 HG2 0.08 0.01 0.10 -0.04 2.03 2.17 1ap0A20 PRO 54 HG3 0.08 0.11 0.08 -0.04 2.03 2.25 1ap0A20 PRO 54 HD2 0.13 0.10 0.21 -0.04 3.68 4.08 1ap0A20 PRO 54 HD3 0.13 0.22 0.24 -0.04 3.65 4.20 1ap0A20 GLU 55 H 0.18 0.53 0.28 -0.55 8.60 9.04 1ap0A20 GLU 55 HA -0.06 0.04 0.41 -0.75 4.29 3.93 1ap0A20 GLU 55 HB2 -0.20 -0.02 0.05 -0.04 2.09 1.88 1ap0A20 GLU 55 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 1ap0A20 GLU 55 HG2 0.22 0.02 -0.00 -0.04 2.34 2.53 1ap0A20 GLU 55 HG3 0.08 -0.07 -0.07 -0.04 2.34 2.25 1ap0A20 GLU 56 H 0.06 0.02 -0.41 -0.55 8.60 7.72 1ap0A20 GLU 56 HA 0.02 0.17 0.55 -0.75 4.29 4.27 1ap0A20 GLU 56 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 1ap0A20 GLU 56 HB3 0.04 -0.02 0.06 -0.04 1.99 2.02 1ap0A20 GLU 56 HG2 0.05 -0.10 -0.12 -0.04 2.34 2.14 1ap0A20 GLU 56 HG3 0.04 0.06 -0.07 -0.04 2.34 2.33 1ap0A20 ASN 57 H 0.02 0.03 -0.74 -0.55 8.53 7.30 1ap0A20 ASN 57 HA 0.02 0.16 0.70 -0.75 4.76 4.88 1ap0A20 ASN 57 HB2 0.05 -0.04 0.01 -0.04 2.88 2.86 1ap0A20 ASN 57 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.78 1ap0A20 ASN 57 HD21 0.02 -0.01 0.07 -0.04 7.03 7.07 1ap0A20 ASN 57 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1ap0A20 LEU 58 H 0.03 0.29 0.14 -0.55 8.37 8.29 1ap0A20 LEU 58 HA 0.07 0.06 0.30 -0.75 4.35 4.03 1ap0A20 LEU 58 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 1ap0A20 LEU 58 HB3 -0.06 -0.11 -0.02 -0.04 1.64 1.41 1ap0A20 LEU 58 HG 0.13 0.03 0.02 -0.04 1.64 1.77 1ap0A20 LEU 58 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1ap0A20 LEU 58 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 1ap0A20 ASP 59 H -0.01 0.10 -0.01 -0.55 8.40 7.94 1ap0A20 ASP 59 HA -0.02 0.22 0.81 -0.75 4.63 4.89 1ap0A20 ASP 59 HB2 0.03 0.07 -0.07 -0.04 2.71 2.69 1ap0A20 ASP 59 HB3 0.01 -0.04 0.23 -0.04 2.70 2.86 1ap0A20 CYS 60 H -0.08 0.23 -0.24 -0.55 8.50 7.86 1ap0A20 CYS 60 HA -0.08 0.16 0.58 -0.75 4.58 4.49 1ap0A20 CYS 60 HB2 -0.14 -0.16 0.12 -0.04 2.97 2.75 1ap0A20 CYS 60 HB3 -0.14 0.20 -0.08 -0.04 2.97 2.91 1ap0A20 PRO 61 HA -0.08 0.12 0.46 -0.51 4.44 4.43 1ap0A20 PRO 61 HB2 -0.03 0.07 0.03 -0.04 2.28 2.31 1ap0A20 PRO 61 HB3 -0.04 0.10 0.07 -0.04 2.02 2.11 1ap0A20 PRO 61 HG2 -0.03 0.07 -0.03 -0.04 2.03 2.00 1ap0A20 PRO 61 HG3 -0.03 0.13 0.01 -0.04 2.03 2.09 1ap0A20 PRO 61 HD2 -0.05 0.15 0.06 -0.04 3.68 3.80 1ap0A20 PRO 61 HD3 -0.05 0.14 -0.06 -0.04 3.65 3.64 1ap0A20 ASP 62 H -0.06 0.08 -0.41 -0.55 8.40 7.46 1ap0A20 ASP 62 HA -0.02 0.22 0.61 -0.75 4.63 4.68 1ap0A20 ASP 62 HB2 -0.04 -0.00 -0.00 -0.04 2.71 2.62 1ap0A20 ASP 62 HB3 -0.02 0.08 0.01 -0.04 2.70 2.73 1ap0A20 LEU 63 H -0.07 0.11 -0.12 -0.55 8.37 7.74 1ap0A20 LEU 63 HA -0.01 0.17 0.50 -0.75 4.35 4.26 1ap0A20 LEU 63 HB2 -0.13 0.08 -0.05 -0.04 1.64 1.50 1ap0A20 LEU 63 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.53 1ap0A20 LEU 63 HG -0.07 -0.11 -0.03 -0.04 1.64 1.38 1ap0A20 LEU 63 HD13 -0.14 0.02 -0.15 -0.04 0.93 0.61 1ap0A20 LEU 63 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 1ap0A20 ILE 64 H -0.10 0.21 -0.30 -0.55 8.25 7.51 1ap0A20 ILE 64 HA -0.09 0.11 0.44 -0.75 4.18 3.89 1ap0A20 ILE 64 HB -0.14 -0.02 0.10 -0.04 1.89 1.79 1ap0A20 ILE 64 HG12 -0.99 -0.01 -0.03 -0.04 1.49 0.42 1ap0A20 ILE 64 HG13 -0.36 -0.01 0.01 -0.04 1.21 0.81 1ap0A20 ILE 64 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.66 1ap0A20 ILE 64 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.44 1ap0A20 ALA 65 H -0.02 0.28 -0.36 -0.55 8.40 7.74 1ap0A20 ALA 65 HA 0.04 0.10 0.57 -0.75 4.34 4.30 1ap0A20 ALA 65 HB3 0.00 0.10 0.11 -0.04 1.41 1.57 1ap0A20 GLU 66 H 0.04 0.03 -0.79 -0.55 8.60 7.33 1ap0A20 GLU 66 HA 0.02 0.18 0.82 -0.75 4.29 4.55 1ap0A20 GLU 66 HB2 0.03 0.01 0.23 -0.04 2.09 2.31 1ap0A20 GLU 66 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 1ap0A20 GLU 66 HG2 0.00 -0.05 -0.10 -0.04 2.34 2.16 1ap0A20 GLU 66 HG3 -0.00 -0.09 -0.02 -0.04 2.34 2.18 1ap0A20 PHE 67 H 0.18 0.27 -0.15 -0.55 8.34 8.09 1ap0A20 PHE 67 HA -0.00 0.18 0.81 -0.75 4.62 4.85 1ap0A20 PHE 67 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 1ap0A20 PHE 67 HB3 0.05 0.12 0.09 -0.04 3.06 3.28 1ap0A20 PHE 67 HD2 0.05 0.02 -0.27 -0.04 7.28 7.04 1ap0A20 PHE 67 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1ap0A20 PHE 67 HZ 0.01 -0.02 0.12 -0.04 7.32 7.40 1ap0A20 LEU 68 H 0.17 0.17 -0.14 -0.55 8.37 8.03 1ap0A20 LEU 68 HA 0.10 0.16 0.68 -0.75 4.35 4.54 1ap0A20 LEU 68 HB2 0.18 -0.04 0.07 -0.04 1.64 1.81 1ap0A20 LEU 68 HB3 0.29 0.10 0.14 -0.04 1.64 2.13 1ap0A20 LEU 68 HG 0.08 -0.17 0.05 -0.04 1.64 1.55 1ap0A20 LEU 68 HD13 0.05 -0.01 -0.34 -0.04 0.93 0.59 1ap0A20 LEU 68 HD23 0.09 -0.05 -0.12 -0.04 0.89 0.77 1ap0A20 GLN 69 H 0.02 0.05 -0.37 -0.55 8.47 7.62 1ap0A20 GLN 69 HA -0.00 0.17 0.61 -0.75 4.36 4.38 1ap0A20 GLN 69 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 1ap0A20 GLN 69 HB3 0.00 0.10 0.01 -0.04 2.02 2.09 1ap0A20 GLN 69 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.27 1ap0A20 GLN 69 HG3 0.00 -0.01 0.02 -0.04 2.39 2.37 1ap0A20 GLN 69 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1ap0A20 GLN 69 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1ap0A20 SER 70 H -0.06 0.12 -0.41 -0.55 8.46 7.57 1ap0A20 SER 70 HA -0.03 0.02 0.30 -0.75 4.49 4.02 1ap0A20 SER 70 HB2 -0.16 0.06 0.06 -0.04 3.95 3.87 1ap0A20 SER 70 HB3 -0.08 -0.07 -0.02 -0.04 3.93 3.72 1ap0A20 GLN 71 H -0.19 0.17 -0.59 -0.55 8.47 7.31 1ap0A20 GLN 71 HA -0.13 0.02 0.26 -0.75 4.36 3.75 1ap0A20 GLN 71 HB2 -0.22 0.08 -0.00 -0.04 2.15 1.97 1ap0A20 GLN 71 HB3 -0.09 0.03 -0.13 -0.04 2.02 1.79 1ap0A20 GLN 71 HG2 -0.34 0.00 0.03 -0.04 2.40 2.06 1ap0A20 GLN 71 HG3 -0.13 -0.03 0.03 -0.04 2.39 2.22 1ap0A20 GLN 71 HE21 -0.11 -0.02 -0.00 -0.04 6.97 6.80 1ap0A20 GLN 71 HE22 -0.04 -0.00 0.02 -0.04 7.69 7.62 1ap0A20 LYS 72 H -0.05 0.19 -0.86 -0.55 8.42 7.15 1ap0A20 LYS 72 HA -0.02 0.02 0.44 -0.75 4.32 4.01 1ap0A20 LYS 72 HB2 -0.01 0.14 0.14 -0.04 1.87 2.10 1ap0A20 LYS 72 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 1ap0A20 LYS 72 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1ap0A20 LYS 72 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.49 1ap0A20 LYS 72 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1ap0A20 LYS 72 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 1ap0A20 LYS 72 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1ap0A20 LYS 72 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1ap0A20 THR 73 H -0.02 0.23 -0.14 -0.55 8.28 7.80 1ap0A20 THR 73 HA -0.01 0.01 0.33 -0.75 4.39 3.97 1ap0A20 THR 73 HB -0.01 0.22 0.13 -0.04 4.32 4.63 1ap0A20 THR 73 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1ap0A20 ALA 74 H 0.01 0.14 0.15 -0.55 8.40 8.15 1ap0A20 ALA 74 HA 0.01 0.23 0.82 -0.75 4.34 4.65 1ap0A20 ALA 74 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1ap0A20 HIS 75 H 0.08 0.15 0.14 -0.55 8.41 8.23 1ap0A20 HIS 75 HA -0.02 0.20 0.68 -0.75 4.63 4.74 1ap0A20 HIS 75 HB2 -0.04 -0.02 0.06 -0.04 3.26 3.23 1ap0A20 HIS 75 HB3 -0.04 0.04 0.07 -0.04 3.20 3.24 1ap0A20 HIS 75 HD2 -0.01 0.00 0.05 -0.04 6.97 6.96 1ap0A20 HIS 75 HE1 -0.01 0.01 0.01 -0.04 7.75 7.73 1ap0A20 GLU 76 H -0.01 0.11 -0.72 -0.55 8.60 7.43 1ap0A20 GLU 76 HA -0.09 0.23 0.81 -0.75 4.29 4.48 1ap0A20 GLU 76 HB2 -0.02 -0.01 -0.01 -0.04 2.09 2.01 1ap0A20 GLU 76 HB3 -0.03 0.02 0.16 -0.04 1.99 2.10 1ap0A20 GLU 76 HG2 -0.02 0.08 -0.15 -0.04 2.34 2.21 1ap0A20 GLU 76 HG3 -0.00 -0.13 -0.19 -0.04 2.34 1.98 1ap0A20 THR 77 H -0.10 0.13 -0.52 -0.55 8.28 7.24 1ap0A20 THR 77 HA -0.05 0.04 0.32 -0.75 4.39 3.94 1ap0A20 THR 77 HB -0.03 0.18 0.24 -0.04 4.32 4.67 1ap0A20 THR 77 HG23 -0.02 0.01 -0.32 -0.04 1.22 0.85 1ap0A20 ASP 78 H -0.08 0.26 0.09 -0.55 8.40 8.13 1ap0A20 ASP 78 HA -0.02 0.10 0.58 -0.75 4.63 4.54 1ap0A20 ASP 78 HB2 0.00 -0.08 0.18 -0.04 2.71 2.78 1ap0A20 ASP 78 HB3 0.00 0.13 0.00 -0.04 2.70 2.79 1ap0A20 LYS 79 H -0.00 0.08 0.15 -0.55 8.42 8.09 1ap0A20 LYS 79 HA -0.02 0.14 0.68 -0.75 4.32 4.38 1ap0A20 LYS 79 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.93 1ap0A20 LYS 79 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1ap0A20 LYS 79 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.48 1ap0A20 LYS 79 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.43 1ap0A20 LYS 79 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1ap0A20 LYS 79 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1ap0A20 LYS 79 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 1ap0A20 LYS 79 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1ap0A20 SER 80 H -0.01 0.05 0.07 -0.55 8.46 8.03 1ap0A20 SER 80 HA 0.00 0.03 0.20 -0.75 4.49 3.98 1ap0A20 SER 80 HB2 0.02 0.05 -0.54 -0.04 3.95 3.43 1ap0A20 SER 80 HB3 0.03 0.03 0.11 -0.04 3.93 4.06