============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 14 0.840 11.958 15.866 1.223 -99.200 -91.000 HIS 26 0.900 1.529 12.505 0.500 -99.200 -91.000 TYR 27 0.840 2.277 5.076 1.755 -99.200 -91.000 HIS 28 0.900 11.206 6.806 -0.436 -99.200 -91.000 PHE 41 1.000 0.779 0.272 -7.188 -99.200 -91.000 TYR 48 0.840 -11.493 -0.748 -7.038 -99.200 -91.000 TRP 55 1.040 -5.908 -3.924 -0.994 -99.200 -91.000 TRP6 55 1.020 -5.136 -6.140 -0.747 -99.200 -91.000 HIS 56 0.900 -1.600 -3.125 -9.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wigA4 GLY 1 HA2 0.01 -0.05 0.13 -0.51 4.01 3.59 1wigA4 GLY 1 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 1wigA4 SER 2 H 0.01 0.10 0.06 -0.55 8.46 8.08 1wigA4 SER 2 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1wigA4 SER 2 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1wigA4 SER 2 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1wigA4 SER 3 H 0.01 0.30 0.25 -0.55 8.46 8.48 1wigA4 SER 3 HA -0.01 0.07 0.48 -0.75 4.49 4.28 1wigA4 SER 3 HB2 -0.00 0.21 -0.13 -0.04 3.95 3.98 1wigA4 SER 3 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 1wigA4 GLY 4 H -0.03 0.12 0.05 -0.55 8.43 8.03 1wigA4 GLY 4 HA2 0.08 -0.09 0.38 -0.51 4.01 3.87 1wigA4 GLY 4 HA3 0.08 0.27 0.92 -0.51 4.01 4.77 1wigA4 SER 5 H 0.12 0.13 0.01 -0.55 8.46 8.17 1wigA4 SER 5 HA 0.03 0.21 0.81 -0.75 4.49 4.79 1wigA4 SER 5 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.87 1wigA4 SER 5 HB3 0.07 0.01 0.20 -0.04 3.93 4.18 1wigA4 SER 6 H 0.06 0.29 -0.19 -0.55 8.46 8.07 1wigA4 SER 6 HA 0.02 0.04 0.30 -0.75 4.49 4.10 1wigA4 SER 6 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 1wigA4 SER 6 HB3 0.03 0.21 0.07 -0.04 3.93 4.20 1wigA4 GLY 7 H 0.01 0.14 -0.16 -0.55 8.43 7.87 1wigA4 GLY 7 HA2 -0.16 0.24 0.71 -0.51 4.01 4.30 1wigA4 GLY 7 HA3 -0.11 -0.17 0.13 -0.51 4.01 3.35 1wigA4 CYS 8 H -0.20 0.30 -0.05 -0.55 8.50 8.00 1wigA4 CYS 8 HA -0.17 0.23 0.37 -0.75 4.58 4.26 1wigA4 CYS 8 HB2 -0.40 0.33 0.17 -0.04 2.97 3.03 1wigA4 CYS 8 HB3 -0.03 -0.35 0.10 -0.04 2.97 2.65 1wigA4 ASP 9 H 0.01 0.08 0.41 -0.55 8.40 8.35 1wigA4 ASP 9 HA 0.01 0.28 0.94 -0.75 4.63 5.11 1wigA4 ASP 9 HB2 -0.10 0.08 0.10 -0.04 2.71 2.75 1wigA4 ASP 9 HB3 -0.04 -0.04 0.15 -0.04 2.70 2.73 1wigA4 SER 10 H 0.24 -0.14 0.23 -0.55 8.46 8.24 1wigA4 SER 10 HA 0.08 0.24 0.59 -0.75 4.49 4.65 1wigA4 SER 10 HB2 0.09 -0.03 0.12 -0.04 3.95 4.09 1wigA4 SER 10 HB3 0.10 -0.12 0.12 -0.04 3.93 3.99 1wigA4 CYS 11 H 0.10 -0.17 0.02 -0.55 8.50 7.90 1wigA4 CYS 11 HA 0.06 0.32 0.81 -0.75 4.58 5.01 1wigA4 CYS 11 HB2 0.08 0.10 0.04 -0.04 2.97 3.16 1wigA4 CYS 11 HB3 0.10 0.00 0.00 -0.04 2.97 3.03 1wigA4 GLU 12 H 0.05 -0.23 -0.43 -0.55 8.60 7.45 1wigA4 GLU 12 HA 0.02 0.37 0.14 -0.75 4.29 4.06 1wigA4 GLU 12 HB2 0.04 0.26 0.11 -0.04 2.09 2.46 1wigA4 GLU 12 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 1wigA4 GLU 12 HG2 0.02 0.02 -0.07 -0.04 2.34 2.26 1wigA4 GLU 12 HG3 0.04 -0.08 -0.61 -0.04 2.34 1.64 1wigA4 LYS 13 H 0.05 -0.10 -0.14 -0.55 8.42 7.67 1wigA4 LYS 13 HA 0.09 0.27 0.91 -0.75 4.32 4.85 1wigA4 LYS 13 HB2 0.28 -0.13 -0.01 -0.04 1.87 1.97 1wigA4 LYS 13 HB3 0.17 0.06 -0.03 -0.04 1.79 1.95 1wigA4 LYS 13 HG2 0.08 0.24 -0.39 -0.04 1.46 1.35 1wigA4 LYS 13 HG3 0.10 -0.06 -0.25 -0.04 1.46 1.21 1wigA4 LYS 13 HD2 0.07 -0.00 -0.04 -0.04 1.69 1.68 1wigA4 LYS 13 HD3 0.05 0.05 -0.05 -0.04 1.68 1.69 1wigA4 LYS 13 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1wigA4 LYS 13 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.97 1wigA4 TYR 14 H 0.18 0.19 0.05 -0.55 8.29 8.17 1wigA4 TYR 14 HA -0.03 -0.03 0.25 -0.75 4.56 3.99 1wigA4 TYR 14 HB2 0.00 -0.10 0.11 -0.04 3.06 3.04 1wigA4 TYR 14 HB3 0.02 0.05 -0.03 -0.04 2.98 2.98 1wigA4 TYR 14 HD2 -0.01 -0.11 -0.19 -0.04 7.15 6.80 1wigA4 TYR 14 HE2 -0.02 0.09 -0.01 -0.04 6.85 6.87 1wigA4 ILE 15 H -0.69 0.16 0.14 -0.55 8.25 7.31 1wigA4 ILE 15 HA -0.06 0.15 0.89 -0.75 4.18 4.40 1wigA4 ILE 15 HB -0.33 0.07 -0.04 -0.04 1.89 1.55 1wigA4 ILE 15 HG12 -0.66 -0.03 -0.13 -0.04 1.49 0.64 1wigA4 ILE 15 HG13 -0.35 -0.20 0.01 -0.04 1.21 0.62 1wigA4 ILE 15 HG23 -0.14 0.00 -0.16 -0.04 0.93 0.60 1wigA4 ILE 15 HD13 -0.23 0.03 -0.38 -0.04 0.88 0.25 1wigA4 THR 16 H 0.05 0.17 0.11 -0.55 8.28 8.06 1wigA4 THR 16 HA -0.03 0.16 0.90 -0.75 4.39 4.66 1wigA4 THR 16 HB 0.05 0.01 -0.00 -0.04 4.32 4.34 1wigA4 THR 16 HG23 0.15 -0.00 -0.19 -0.04 1.22 1.14 1wigA4 GLY 17 H -0.03 0.16 0.12 -0.55 8.43 8.14 1wigA4 GLY 17 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 1wigA4 GLY 17 HA3 0.00 0.11 0.73 -0.51 4.01 4.34 1wigA4 ARG 18 H 0.00 0.09 0.17 -0.55 8.46 8.16 1wigA4 ARG 18 HA -0.03 0.08 0.51 -0.75 4.34 4.15 1wigA4 ARG 18 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1wigA4 ARG 18 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1wigA4 ARG 18 HG2 0.00 0.07 0.08 -0.04 1.67 1.78 1wigA4 ARG 18 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.62 1wigA4 ARG 18 HD2 0.02 -0.00 0.05 -0.04 3.22 3.25 1wigA4 ARG 18 HD3 0.01 -0.01 0.06 -0.04 3.22 3.24 1wigA4 VAL 19 H -0.03 0.18 0.17 -0.55 8.24 8.01 1wigA4 VAL 19 HA -0.01 0.21 0.87 -0.75 4.13 4.44 1wigA4 VAL 19 HB -0.08 -0.05 -0.03 -0.04 2.12 1.92 1wigA4 VAL 19 HG13 -0.16 0.02 -0.40 -0.04 0.97 0.39 1wigA4 VAL 19 HG23 -0.11 -0.00 -0.20 -0.04 0.95 0.60 1wigA4 LEU 20 H 0.03 0.49 0.16 -0.55 8.37 8.51 1wigA4 LEU 20 HA 0.01 0.11 0.61 -0.75 4.35 4.33 1wigA4 LEU 20 HB2 0.10 -0.01 0.09 -0.04 1.64 1.77 1wigA4 LEU 20 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.45 1wigA4 LEU 20 HG 0.06 0.00 -0.15 -0.04 1.64 1.51 1wigA4 LEU 20 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1wigA4 LEU 20 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1wigA4 GLU 21 H 0.00 0.21 0.16 -0.55 8.60 8.43 1wigA4 GLU 21 HA -0.05 0.42 0.92 -0.75 4.29 4.82 1wigA4 GLU 21 HB2 -0.01 -0.00 -0.06 -0.04 2.09 1.98 1wigA4 GLU 21 HB3 0.10 0.03 -0.04 -0.04 1.99 2.04 1wigA4 GLU 21 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1wigA4 GLU 21 HG3 -0.00 -0.06 0.18 -0.04 2.34 2.42 1wigA4 ALA 22 H -0.06 0.27 -0.03 -0.55 8.40 8.04 1wigA4 ALA 22 HA -0.05 0.21 0.82 -0.75 4.34 4.57 1wigA4 ALA 22 HB3 -0.04 0.00 -0.13 -0.04 1.41 1.21 1wigA4 GLY 23 H -0.03 0.25 -0.07 -0.55 8.43 8.03 1wigA4 GLY 23 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1wigA4 GLY 23 HA3 -0.01 0.17 0.64 -0.51 4.01 4.29 1wigA4 GLU 24 H -0.08 0.27 -0.19 -0.55 8.60 8.05 1wigA4 GLU 24 HA -0.12 0.09 0.31 -0.75 4.29 3.81 1wigA4 GLU 24 HB2 -0.07 -0.00 0.17 -0.04 2.09 2.15 1wigA4 GLU 24 HB3 -0.05 0.18 -0.11 -0.04 1.99 1.97 1wigA4 GLU 24 HG2 -0.07 0.01 -0.20 -0.04 2.34 2.05 1wigA4 GLU 24 HG3 -0.04 0.00 -0.03 -0.04 2.34 2.23 1wigA4 LYS 25 H -0.25 -0.02 -0.02 -0.55 8.42 7.59 1wigA4 LYS 25 HA -0.52 0.27 0.81 -0.75 4.32 4.13 1wigA4 LYS 25 HB2 -0.13 0.00 -0.00 -0.04 1.87 1.70 1wigA4 LYS 25 HB3 -0.62 -0.06 0.10 -0.04 1.79 1.17 1wigA4 LYS 25 HG2 -0.14 0.19 -0.36 -0.04 1.46 1.10 1wigA4 LYS 25 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 1wigA4 LYS 25 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1wigA4 LYS 25 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.56 1wigA4 LYS 25 HE2 -0.12 -0.00 0.05 -0.04 2.99 2.88 1wigA4 LYS 25 HE3 -0.23 0.00 0.13 -0.04 2.99 2.85 1wigA4 HIS 26 H -0.71 0.24 0.13 -0.55 8.41 7.52 1wigA4 HIS 26 HA -0.32 0.44 0.78 -0.75 4.63 4.77 1wigA4 HIS 26 HB2 -0.27 0.03 -0.17 -0.04 3.26 2.82 1wigA4 HIS 26 HB3 -0.21 -0.02 -0.12 -0.04 3.20 2.80 1wigA4 HIS 26 HD2 -0.11 -0.02 -0.21 -0.04 6.97 6.59 1wigA4 HIS 26 HE1 -0.08 0.03 -0.17 -0.04 7.75 7.49 1wigA4 TYR 27 H -0.04 0.43 0.26 -0.55 8.29 8.39 1wigA4 TYR 27 HA -0.09 -0.04 0.92 -0.75 4.56 4.60 1wigA4 TYR 27 HB2 -0.04 0.12 0.03 -0.04 3.06 3.12 1wigA4 TYR 27 HB3 -0.03 -0.13 0.18 -0.04 2.98 2.97 1wigA4 TYR 27 HD2 -0.07 -0.12 -0.01 -0.04 7.15 6.91 1wigA4 TYR 27 HE2 -0.08 0.05 -0.12 -0.04 6.85 6.65 1wigA4 HIS 28 H 0.14 0.01 0.25 -0.55 8.41 8.26 1wigA4 HIS 28 HA 0.03 0.25 0.55 -0.75 4.63 4.70 1wigA4 HIS 28 HB2 0.05 -0.09 0.26 -0.04 3.26 3.44 1wigA4 HIS 28 HB3 0.03 -0.01 0.17 -0.04 3.20 3.35 1wigA4 HIS 28 HD2 -0.00 0.08 0.13 -0.04 6.97 7.13 1wigA4 HIS 28 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 1wigA4 PRO 29 HA 0.10 0.12 0.40 -0.51 4.44 4.55 1wigA4 PRO 29 HB2 0.06 0.05 0.11 -0.04 2.28 2.46 1wigA4 PRO 29 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 1wigA4 PRO 29 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 1wigA4 PRO 29 HG3 0.07 0.12 0.11 -0.04 2.03 2.29 1wigA4 PRO 29 HD2 0.24 0.03 0.27 -0.04 3.68 4.17 1wigA4 PRO 29 HD3 0.17 0.28 0.26 -0.04 3.65 4.31 1wigA4 SER 30 H 0.12 -0.29 -0.79 -0.55 8.46 6.96 1wigA4 SER 30 HA 0.05 0.26 0.78 -0.75 4.49 4.82 1wigA4 SER 30 HB2 0.01 -0.09 -0.05 -0.04 3.95 3.78 1wigA4 SER 30 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 1wigA4 CYS 31 H 0.12 -0.19 -0.02 -0.55 8.50 7.86 1wigA4 CYS 31 HA 0.03 0.14 0.35 -0.75 4.58 4.35 1wigA4 CYS 31 HB2 0.18 -0.20 0.26 -0.04 2.97 3.16 1wigA4 CYS 31 HB3 0.08 0.03 0.05 -0.04 2.97 3.09 1wigA4 ALA 32 H 0.06 0.18 -0.23 -0.55 8.40 7.86 1wigA4 ALA 32 HA -0.17 0.11 0.63 -0.75 4.34 4.15 1wigA4 ALA 32 HB3 -0.16 -0.03 -0.04 -0.04 1.41 1.14 1wigA4 LEU 33 H -0.09 0.24 0.09 -0.55 8.37 8.07 1wigA4 LEU 33 HA 0.19 0.12 0.57 -0.75 4.35 4.48 1wigA4 LEU 33 HB2 -0.04 0.02 -0.07 -0.04 1.64 1.51 1wigA4 LEU 33 HB3 -0.02 0.01 -0.21 -0.04 1.64 1.38 1wigA4 LEU 33 HG 0.00 0.08 -0.63 -0.04 1.64 1.06 1wigA4 LEU 33 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1wigA4 LEU 33 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1wigA4 CYS 34 H 0.09 0.29 -0.08 -0.55 8.50 8.25 1wigA4 CYS 34 HA -0.09 0.18 0.37 -0.75 4.58 4.28 1wigA4 CYS 34 HB2 -0.36 0.16 0.14 -0.04 2.97 2.87 1wigA4 CYS 34 HB3 -0.10 -0.32 0.31 -0.04 2.97 2.82 1wigA4 VAL 35 H -0.43 0.18 0.34 -0.55 8.24 7.78 1wigA4 VAL 35 HA -0.20 0.13 0.35 -0.75 4.13 3.66 1wigA4 VAL 35 HB -0.31 0.03 0.09 -0.04 2.12 1.89 1wigA4 VAL 35 HG13 -0.50 0.01 0.16 -0.04 0.97 0.60 1wigA4 VAL 35 HG23 -1.58 -0.04 -0.04 -0.04 0.95 -0.75 1wigA4 ARG 36 H -0.23 -0.10 -0.42 -0.55 8.46 7.16 1wigA4 ARG 36 HA 0.16 0.14 0.35 -0.75 4.34 4.23 1wigA4 ARG 36 HB2 0.41 -0.04 0.06 -0.04 1.90 2.29 1wigA4 ARG 36 HB3 0.18 -0.28 0.15 -0.04 1.80 1.82 1wigA4 ARG 36 HG2 0.17 -0.08 -0.05 -0.04 1.67 1.67 1wigA4 ARG 36 HG3 0.16 0.15 -0.07 -0.04 1.67 1.87 1wigA4 ARG 36 HD2 0.48 -0.00 -0.11 -0.04 3.22 3.55 1wigA4 ARG 36 HD3 0.22 -0.13 -0.26 -0.04 3.22 3.01 1wigA4 CYS 37 H 0.08 -0.18 0.05 -0.55 8.50 7.89 1wigA4 CYS 37 HA 0.03 0.23 0.75 -0.75 4.58 4.83 1wigA4 CYS 37 HB2 0.02 0.07 0.01 -0.04 2.97 3.03 1wigA4 CYS 37 HB3 0.06 -0.03 0.06 -0.04 2.97 3.03 1wigA4 GLY 38 H -0.01 -0.20 0.15 -0.55 8.43 7.83 1wigA4 GLY 38 HA2 -0.05 -0.09 -0.16 -0.51 4.01 3.20 1wigA4 GLY 38 HA3 -0.03 0.25 0.65 -0.51 4.01 4.37 1wigA4 GLN 39 H -0.07 -0.10 0.12 -0.55 8.47 7.88 1wigA4 GLN 39 HA -0.08 0.20 0.84 -0.75 4.36 4.57 1wigA4 GLN 39 HB2 -0.00 -0.12 0.15 -0.04 2.15 2.14 1wigA4 GLN 39 HB3 -0.10 0.11 0.05 -0.04 2.02 2.03 1wigA4 GLN 39 HG2 -0.02 -0.08 -0.18 -0.04 2.40 2.08 1wigA4 GLN 39 HG3 -0.05 -0.01 -0.02 -0.04 2.39 2.28 1wigA4 GLN 39 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.89 1wigA4 GLN 39 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1wigA4 MET 40 H -0.09 0.13 0.17 -0.55 8.47 8.14 1wigA4 MET 40 HA 0.02 0.11 0.36 -0.75 4.52 4.25 1wigA4 MET 40 HB2 -0.02 -0.07 0.13 -0.04 2.15 2.15 1wigA4 MET 40 HB3 0.06 0.08 0.18 -0.04 2.03 2.31 1wigA4 MET 40 HG2 0.04 0.18 0.21 -0.04 2.63 3.01 1wigA4 MET 40 HG3 0.05 0.05 0.13 -0.04 2.56 2.74 1wigA4 MET 40 HE3 0.01 0.01 0.06 -0.04 2.10 2.14 1wigA4 PHE 41 H 0.35 0.19 0.18 -0.55 8.34 8.50 1wigA4 PHE 41 HA 0.09 0.19 0.89 -0.75 4.62 5.03 1wigA4 PHE 41 HB2 0.02 0.10 0.04 -0.04 3.15 3.27 1wigA4 PHE 41 HB3 0.05 -0.16 0.15 -0.04 3.06 3.07 1wigA4 PHE 41 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.20 1wigA4 PHE 41 HE2 -0.43 -0.05 -0.20 -0.04 7.38 6.65 1wigA4 PHE 41 HZ -0.38 -0.15 -0.10 -0.04 7.32 6.64 1wigA4 ALA 42 H 0.23 0.03 0.13 -0.55 8.40 8.25 1wigA4 ALA 42 HA 0.08 0.26 0.68 -0.75 4.34 4.61 1wigA4 ALA 42 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 1wigA4 GLU 43 H 0.05 0.19 0.06 -0.55 8.60 8.35 1wigA4 GLU 43 HA 0.04 0.23 0.71 -0.75 4.29 4.51 1wigA4 GLU 43 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1wigA4 GLU 43 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1wigA4 GLU 43 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1wigA4 GLU 43 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1wigA4 GLY 44 H 0.05 -0.02 -0.57 -0.55 8.43 7.34 1wigA4 GLY 44 HA2 0.01 0.11 0.27 -0.51 4.01 3.89 1wigA4 GLY 44 HA3 0.02 0.14 0.58 -0.51 4.01 4.23 1wigA4 GLU 45 H 0.04 0.05 0.07 -0.55 8.60 8.22 1wigA4 GLU 45 HA 0.05 0.17 0.70 -0.75 4.29 4.46 1wigA4 GLU 45 HB2 0.14 0.01 0.07 -0.04 2.09 2.27 1wigA4 GLU 45 HB3 0.15 0.07 0.01 -0.04 1.99 2.18 1wigA4 GLU 45 HG2 0.11 -0.17 -0.00 -0.04 2.34 2.24 1wigA4 GLU 45 HG3 0.20 -0.06 0.10 -0.04 2.34 2.55 1wigA4 GLU 46 H 0.03 0.15 0.16 -0.55 8.60 8.41 1wigA4 GLU 46 HA -0.02 0.20 0.96 -0.75 4.29 4.68 1wigA4 GLU 46 HB2 -0.02 -0.03 0.18 -0.04 2.09 2.18 1wigA4 GLU 46 HB3 -0.06 0.03 0.00 -0.04 1.99 1.93 1wigA4 GLU 46 HG2 -0.02 0.06 -0.05 -0.04 2.34 2.28 1wigA4 GLU 46 HG3 -0.01 0.03 -0.17 -0.04 2.34 2.15 1wigA4 MET 47 H -0.04 0.28 0.15 -0.55 8.47 8.31 1wigA4 MET 47 HA -0.12 0.13 0.73 -0.75 4.52 4.51 1wigA4 MET 47 HB2 0.18 0.32 0.14 -0.04 2.15 2.75 1wigA4 MET 47 HB3 0.17 -0.06 -0.14 -0.04 2.03 1.96 1wigA4 MET 47 HG2 -0.03 -0.02 -0.15 -0.04 2.63 2.39 1wigA4 MET 47 HG3 -0.00 0.10 -0.26 -0.04 2.56 2.36 1wigA4 MET 47 HE3 -0.47 0.01 -0.16 -0.04 2.10 1.44 1wigA4 TYR 48 H 0.18 0.18 0.10 -0.55 8.29 8.20 1wigA4 TYR 48 HA 0.07 0.08 0.57 -0.75 4.56 4.53 1wigA4 TYR 48 HB2 0.13 -0.00 0.05 -0.04 3.06 3.19 1wigA4 TYR 48 HB3 0.05 0.05 0.01 -0.04 2.98 3.05 1wigA4 TYR 48 HD2 0.07 0.05 -0.00 -0.04 7.15 7.23 1wigA4 TYR 48 HE2 0.04 0.03 0.07 -0.04 6.85 6.95 1wigA4 LEU 49 H 0.17 0.19 0.20 -0.55 8.37 8.38 1wigA4 LEU 49 HA 0.22 0.19 0.98 -0.75 4.35 4.99 1wigA4 LEU 49 HB2 0.06 -0.01 0.04 -0.04 1.64 1.69 1wigA4 LEU 49 HB3 0.07 0.04 -0.19 -0.04 1.64 1.52 1wigA4 LEU 49 HG 0.01 -0.11 -0.41 -0.04 1.64 1.09 1wigA4 LEU 49 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 1wigA4 LEU 49 HD23 0.00 0.01 -0.33 -0.04 0.89 0.53 1wigA4 GLN 50 H 0.29 0.47 0.15 -0.55 8.47 8.84 1wigA4 GLN 50 HA 0.11 0.17 0.86 -0.75 4.36 4.74 1wigA4 GLN 50 HB2 0.19 -0.03 -0.15 -0.04 2.15 2.12 1wigA4 GLN 50 HB3 0.26 -0.02 -0.04 -0.04 2.02 2.18 1wigA4 GLN 50 HG2 0.03 0.03 0.09 -0.04 2.40 2.51 1wigA4 GLN 50 HG3 -0.09 0.01 -0.09 -0.04 2.39 2.18 1wigA4 GLN 50 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1wigA4 GLN 50 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.64 1wigA4 GLY 51 H 0.07 0.19 0.07 -0.55 8.43 8.21 1wigA4 GLY 51 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 1wigA4 GLY 51 HA3 0.07 0.03 0.38 -0.51 4.01 3.98 1wigA4 SER 52 H 0.08 0.20 0.38 -0.55 8.46 8.57 1wigA4 SER 52 HA 0.03 0.13 0.58 -0.75 4.49 4.48 1wigA4 SER 52 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1wigA4 SER 52 HB3 0.03 0.06 -0.17 -0.04 3.93 3.81 1wigA4 SER 53 H 0.07 0.65 0.24 -0.55 8.46 8.87 1wigA4 SER 53 HA -0.23 0.18 0.94 -0.75 4.49 4.63 1wigA4 SER 53 HB2 0.03 0.00 0.00 -0.04 3.95 3.94 1wigA4 SER 53 HB3 -0.45 -0.02 0.09 -0.04 3.93 3.51 1wigA4 ILE 54 H -0.43 0.16 0.11 -0.55 8.25 7.54 1wigA4 ILE 54 HA -0.16 0.22 0.81 -0.75 4.18 4.29 1wigA4 ILE 54 HB -0.33 -0.07 -0.05 -0.04 1.89 1.40 1wigA4 ILE 54 HG12 -0.32 0.05 -0.19 -0.04 1.49 0.99 1wigA4 ILE 54 HG13 -0.25 -0.00 -0.33 -0.04 1.21 0.59 1wigA4 ILE 54 HG23 -0.44 0.01 -0.24 -0.04 0.93 0.21 1wigA4 ILE 54 HD13 -0.39 0.01 -0.18 -0.04 0.88 0.27 1wigA4 TRP 55 H 0.15 0.55 0.20 -0.55 7.97 8.33 1wigA4 TRP 55 HA 0.06 -0.00 0.99 -0.75 4.62 4.91 1wigA4 TRP 55 HB2 0.10 0.13 0.06 -0.04 3.23 3.49 1wigA4 TRP 55 HB3 0.08 -0.07 0.03 -0.04 3.23 3.23 1wigA4 TRP 55 HD1 0.03 0.03 -0.17 -0.04 7.22 7.06 1wigA4 TRP 55 HE1 -0.00 0.04 -0.11 -0.04 10.20 10.09 1wigA4 TRP 55 HE3 0.04 -0.13 -0.02 -0.04 7.59 7.44 1wigA4 TRP 55 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.35 1wigA4 TRP 55 HZ3 0.02 0.05 -0.10 -0.04 7.13 7.06 1wigA4 TRP 55 HH2 0.00 0.08 -0.10 -0.04 7.19 7.13 1wigA4 HIS 56 H 0.29 0.04 0.16 -0.55 8.41 8.37 1wigA4 HIS 56 HA 0.28 0.19 0.42 -0.75 4.63 4.76 1wigA4 HIS 56 HB2 0.17 -0.07 0.23 -0.04 3.26 3.55 1wigA4 HIS 56 HB3 0.14 -0.16 0.16 -0.04 3.20 3.30 1wigA4 HIS 56 HD2 0.22 0.04 0.07 -0.04 6.97 7.25 1wigA4 HIS 56 HE1 -0.43 0.11 0.12 -0.04 7.75 7.51 1wigA4 PRO 57 HA 0.51 0.12 0.52 -0.51 4.44 5.07 1wigA4 PRO 57 HB2 0.15 0.08 0.04 -0.04 2.28 2.51 1wigA4 PRO 57 HB3 0.12 0.14 0.21 -0.04 2.02 2.44 1wigA4 PRO 57 HG2 0.09 -0.01 0.16 -0.04 2.03 2.22 1wigA4 PRO 57 HG3 0.12 0.14 0.15 -0.04 2.03 2.40 1wigA4 PRO 57 HD2 0.29 0.04 0.29 -0.04 3.68 4.26 1wigA4 PRO 57 HD3 0.34 0.22 0.24 -0.04 3.65 4.41 1wigA4 ALA 58 H 0.15 0.05 -0.04 -0.55 8.40 8.02 1wigA4 ALA 58 HA 0.08 0.25 0.71 -0.75 4.34 4.62 1wigA4 ALA 58 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1wigA4 CYS 59 H 0.18 -0.06 -0.11 -0.55 8.50 7.97 1wigA4 CYS 59 HA 0.11 0.17 0.37 -0.75 4.58 4.48 1wigA4 CYS 59 HB2 0.33 -0.17 0.18 -0.04 2.97 3.27 1wigA4 CYS 59 HB3 0.25 0.09 0.03 -0.04 2.97 3.31 1wigA4 ARG 60 H 0.28 0.22 -0.15 -0.55 8.46 8.26 1wigA4 ARG 60 HA -0.01 0.01 0.26 -0.75 4.34 3.86 1wigA4 ARG 60 HB2 0.27 0.08 -0.01 -0.04 1.90 2.20 1wigA4 ARG 60 HB3 -0.06 0.04 -0.03 -0.04 1.80 1.70 1wigA4 ARG 60 HG2 -0.43 -0.03 -0.06 -0.04 1.67 1.11 1wigA4 ARG 60 HG3 -0.11 0.01 -0.10 -0.04 1.67 1.43 1wigA4 ARG 60 HD2 -0.42 0.03 -0.25 -0.04 3.22 2.55 1wigA4 ARG 60 HD3 -0.31 -0.02 -0.29 -0.04 3.22 2.56 1wigA4 GLN 61 H -0.00 0.15 -0.54 -0.55 8.47 7.52 1wigA4 GLN 61 HA -0.12 -0.01 0.29 -0.75 4.36 3.76 1wigA4 GLN 61 HB2 0.01 0.24 0.07 -0.04 2.15 2.43 1wigA4 GLN 61 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 1wigA4 GLN 61 HG2 -0.05 0.01 0.09 -0.04 2.40 2.42 1wigA4 GLN 61 HG3 0.03 -0.00 0.12 -0.04 2.39 2.49 1wigA4 GLN 61 HE21 0.03 0.01 0.04 -0.04 6.97 7.01 1wigA4 GLN 61 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1wigA4 ALA 62 H 0.01 0.45 -0.33 -0.55 8.40 7.98 1wigA4 ALA 62 HA -0.02 0.05 0.61 -0.75 4.34 4.23 1wigA4 ALA 62 HB3 0.02 -0.02 0.09 -0.04 1.41 1.45 1wigA4 ALA 63 H 0.00 0.39 0.01 -0.55 8.40 8.25 1wigA4 ALA 63 HA -0.02 0.03 0.20 -0.75 4.34 3.80 1wigA4 ALA 63 HB3 -0.14 -0.05 -0.07 -0.04 1.41 1.10 1wigA4 ARG 64 H -0.16 0.64 -0.39 -0.55 8.46 7.99 1wigA4 ARG 64 HA -0.21 -0.09 0.24 -0.75 4.34 3.53 1wigA4 ARG 64 HB2 -0.11 0.21 0.03 -0.04 1.90 1.99 1wigA4 ARG 64 HB3 -0.12 -0.08 -0.05 -0.04 1.80 1.51 1wigA4 ARG 64 HG2 -0.23 -0.09 -0.06 -0.04 1.67 1.24 1wigA4 ARG 64 HG3 -0.18 0.06 -0.13 -0.04 1.67 1.37 1wigA4 ARG 64 HD2 -0.12 0.01 -0.02 -0.04 3.22 3.05 1wigA4 ARG 64 HD3 -0.16 -0.05 -0.04 -0.04 3.22 2.92 1wigA4 THR 65 H -0.07 0.32 -0.27 -0.55 8.28 7.71 1wigA4 THR 65 HA -0.05 0.05 0.86 -0.75 4.39 4.49 1wigA4 THR 65 HB -0.03 -0.08 0.01 -0.04 4.32 4.18 1wigA4 THR 65 HG23 -0.05 -0.03 -0.06 -0.04 1.22 1.05 1wigA4 GLU 66 H -0.04 0.18 0.02 -0.55 8.60 8.21 1wigA4 GLU 66 HA -0.01 -0.09 0.42 -0.75 4.29 3.85 1wigA4 GLU 66 HB2 -0.02 0.22 -0.49 -0.04 2.09 1.75 1wigA4 GLU 66 HB3 -0.00 -0.04 -0.18 -0.04 1.99 1.72 1wigA4 GLU 66 HG2 -0.00 0.21 0.22 -0.04 2.34 2.72 1wigA4 GLU 66 HG3 0.01 -0.08 -0.05 -0.04 2.34 2.18 1wigA4 ASP 67 H -0.01 0.10 0.11 -0.55 8.40 8.05 1wigA4 ASP 67 HA -0.01 0.15 0.61 -0.75 4.63 4.62 1wigA4 ASP 67 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.77 1wigA4 ASP 67 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73 1wigA4 SER 68 H 0.00 0.03 0.05 -0.55 8.46 8.00 1wigA4 SER 68 HA 0.01 0.16 0.83 -0.75 4.49 4.73 1wigA4 SER 68 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1wigA4 SER 68 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1wigA4 GLY 69 H 0.02 0.21 0.05 -0.55 8.43 8.16 1wigA4 GLY 69 HA2 0.03 0.09 0.40 -0.51 4.01 4.02 1wigA4 GLY 69 HA3 0.04 0.08 0.19 -0.51 4.01 3.81 1wigA4 PRO 70 HA 0.03 0.03 0.46 -0.51 4.44 4.45 1wigA4 PRO 70 HB2 0.02 0.06 0.07 -0.04 2.28 2.39 1wigA4 PRO 70 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1wigA4 PRO 70 HG2 0.03 0.08 0.14 -0.04 2.03 2.25 1wigA4 PRO 70 HG3 0.02 0.02 0.08 -0.04 2.03 2.12 1wigA4 PRO 70 HD2 0.04 0.13 0.16 -0.04 3.68 3.97 1wigA4 PRO 70 HD3 0.02 0.08 0.10 -0.04 3.65 3.82 1wigA4 SER 71 H 0.04 0.18 0.27 -0.55 8.46 8.41 1wigA4 SER 71 HA 0.09 0.12 0.64 -0.75 4.49 4.60 1wigA4 SER 71 HB2 0.07 0.13 0.08 -0.04 3.95 4.19 1wigA4 SER 71 HB3 0.06 -0.03 -0.05 -0.04 3.93 3.87 1wigA4 SER 72 H 0.04 0.11 0.13 -0.55 8.46 8.20 1wigA4 SER 72 HA 0.00 0.12 0.42 -0.75 4.49 4.28 1wigA4 SER 72 HB2 -0.03 0.02 0.05 -0.04 3.95 3.95 1wigA4 SER 72 HB3 -0.05 0.04 0.14 -0.04 3.93 4.01 1wigA4 GLY 73 H 0.05 0.12 -0.17 -0.55 8.43 7.88 1wigA4 GLY 73 HA2 0.03 0.10 0.04 -0.51 4.01 3.67 1wigA4 GLY 73 HA3 0.02 0.22 0.47 -0.51 4.01 4.20