============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 23 0.900 1.754 13.331 -18.903 -99.200 -91.000 TYR 24 0.840 2.643 5.354 -18.623 -99.200 -91.000 PHE 28 1.000 -1.237 15.034 -15.868 -99.200 -91.000 TRP 29 1.040 -2.526 7.902 -11.149 -99.200 -91.000 TRP6 29 1.020 -1.970 7.700 -13.433 -99.200 -91.000 HIS 30 0.900 -1.938 14.222 -5.443 -99.200 -91.000 PHE 34 1.000 3.079 5.869 -11.093 -99.200 -91.000 HIS 41 0.900 7.014 -1.188 -3.916 -99.200 -91.000 PHE 48 1.000 5.484 3.859 -15.375 -99.200 -91.000 PHE 73 1.000 -14.140 -8.778 -19.066 -99.200 -91.000 TYR 85 0.840 -10.348 -19.885 -30.698 -99.200 -91.000 TRP 90 1.040 -13.384 -17.024 -23.928 -99.200 -91.000 TRP6 90 1.020 -14.891 -15.209 -23.956 -99.200 -91.000 HIS 91 0.900 -13.808 -18.850 -15.341 -99.200 -91.000 PHE 95 1.000 -14.545 -22.060 -26.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cupA20 GLY 1 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.62 2cupA20 GLY 1 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.63 2cupA20 SER 2 H -0.01 0.09 0.05 -0.55 8.46 8.04 2cupA20 SER 2 HA -0.02 0.00 0.34 -0.75 4.49 4.06 2cupA20 SER 2 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 2cupA20 SER 2 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2cupA20 SER 3 H -0.02 0.08 0.13 -0.55 8.46 8.11 2cupA20 SER 3 HA -0.03 0.09 0.60 -0.75 4.49 4.40 2cupA20 SER 3 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 2cupA20 SER 3 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 2cupA20 GLY 4 H -0.04 0.20 0.07 -0.55 8.43 8.12 2cupA20 GLY 4 HA2 -0.07 -0.09 0.32 -0.51 4.01 3.66 2cupA20 GLY 4 HA3 -0.05 0.17 0.62 -0.51 4.01 4.23 2cupA20 SER 5 H -0.08 0.03 0.14 -0.55 8.46 8.00 2cupA20 SER 5 HA -0.05 0.18 0.55 -0.75 4.49 4.41 2cupA20 SER 5 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 2cupA20 SER 5 HB3 -0.07 -0.10 0.15 -0.04 3.93 3.86 2cupA20 SER 6 H -0.16 -0.06 0.04 -0.55 8.46 7.74 2cupA20 SER 6 HA -0.21 0.03 0.30 -0.75 4.49 3.86 2cupA20 SER 6 HB2 -0.37 -0.02 0.01 -0.04 3.95 3.53 2cupA20 SER 6 HB3 -0.83 0.03 -0.08 -0.04 3.93 3.01 2cupA20 GLY 7 H -0.09 0.17 0.16 -0.55 8.43 8.13 2cupA20 GLY 7 HA2 -0.13 -0.10 0.54 -0.51 4.01 3.81 2cupA20 GLY 7 HA3 -0.08 0.16 0.25 -0.51 4.01 3.83 2cupA20 CYS 8 H -0.10 0.72 0.19 -0.55 8.50 8.76 2cupA20 CYS 8 HA -0.29 0.49 0.99 -0.75 4.58 5.02 2cupA20 CYS 8 HB2 -0.40 0.08 0.04 -0.04 2.97 2.65 2cupA20 CYS 8 HB3 -0.04 -0.18 0.17 -0.04 2.97 2.87 2cupA20 VAL 9 H -0.44 0.26 0.33 -0.55 8.24 7.84 2cupA20 VAL 9 HA -0.09 0.25 0.76 -0.75 4.13 4.30 2cupA20 VAL 9 HB -0.05 0.07 0.13 -0.04 2.12 2.23 2cupA20 VAL 9 HG13 -0.31 0.02 0.03 -0.04 0.97 0.67 2cupA20 VAL 9 HG23 -0.21 -0.02 0.00 -0.04 0.95 0.68 2cupA20 GLU 10 H 0.01 -0.09 0.09 -0.55 8.60 8.06 2cupA20 GLU 10 HA 0.14 0.27 0.71 -0.75 4.29 4.65 2cupA20 GLU 10 HB2 0.29 -0.20 0.21 -0.04 2.09 2.34 2cupA20 GLU 10 HB3 0.18 0.11 0.01 -0.04 1.99 2.25 2cupA20 GLU 10 HG2 0.52 -0.03 -0.03 -0.04 2.34 2.75 2cupA20 GLU 10 HG3 0.46 0.00 0.00 -0.04 2.34 2.76 2cupA20 CYS 11 H 0.11 -0.07 0.07 -0.55 8.50 8.06 2cupA20 CYS 11 HA 0.07 0.26 0.65 -0.75 4.58 4.80 2cupA20 CYS 11 HB2 0.09 0.09 0.09 -0.04 2.97 3.20 2cupA20 CYS 11 HB3 0.13 0.02 0.05 -0.04 2.97 3.13 2cupA20 ARG 12 H 0.02 -0.12 -0.56 -0.55 8.46 7.26 2cupA20 ARG 12 HA -0.01 0.34 0.30 -0.75 4.34 4.21 2cupA20 ARG 12 HB2 0.02 0.12 -0.47 -0.04 1.90 1.53 2cupA20 ARG 12 HB3 0.01 -0.02 0.21 -0.04 1.80 1.95 2cupA20 ARG 12 HG2 0.01 0.04 -0.15 -0.04 1.67 1.53 2cupA20 ARG 12 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 2cupA20 ARG 12 HD2 -0.02 0.05 0.05 -0.04 3.22 3.27 2cupA20 ARG 12 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2cupA20 LYS 13 H 0.05 -0.18 -0.34 -0.55 8.42 7.40 2cupA20 LYS 13 HA 0.03 0.29 0.89 -0.75 4.32 4.78 2cupA20 LYS 13 HB2 0.18 -0.19 -0.04 -0.04 1.87 1.78 2cupA20 LYS 13 HB3 0.10 0.10 0.02 -0.04 1.79 1.98 2cupA20 LYS 13 HG2 0.04 0.10 -0.06 -0.04 1.46 1.49 2cupA20 LYS 13 HG3 0.06 0.11 -0.15 -0.04 1.46 1.44 2cupA20 LYS 13 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2cupA20 LYS 13 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 2cupA20 LYS 13 HE2 0.02 0.05 0.02 -0.04 2.99 3.04 2cupA20 LYS 13 HE3 0.01 -0.04 0.00 -0.04 2.99 2.93 2cupA20 PRO 14 HA -0.04 0.14 0.52 -0.51 4.44 4.56 2cupA20 PRO 14 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.18 2cupA20 PRO 14 HB3 -0.02 0.14 0.09 -0.04 2.02 2.19 2cupA20 PRO 14 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 2cupA20 PRO 14 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2cupA20 PRO 14 HD2 0.04 0.05 0.22 -0.04 3.68 3.94 2cupA20 PRO 14 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 2cupA20 ILE 15 H -0.08 0.35 0.11 -0.55 8.25 8.07 2cupA20 ILE 15 HA 0.16 0.12 0.83 -0.75 4.18 4.54 2cupA20 ILE 15 HB -0.18 0.01 -0.19 -0.04 1.89 1.49 2cupA20 ILE 15 HG12 -0.81 -0.05 -0.25 -0.04 1.49 0.34 2cupA20 ILE 15 HG13 -0.26 0.02 -0.36 -0.04 1.21 0.56 2cupA20 ILE 15 HG23 -0.03 -0.05 -0.14 -0.04 0.93 0.67 2cupA20 ILE 15 HD13 -0.26 0.01 -0.58 -0.04 0.88 0.00 2cupA20 GLY 16 H 0.06 0.10 0.09 -0.55 8.43 8.13 2cupA20 GLY 16 HA2 -0.03 0.22 0.78 -0.51 4.01 4.47 2cupA20 GLY 16 HA3 0.00 -0.02 0.28 -0.51 4.01 3.77 2cupA20 ALA 17 H -0.03 0.15 0.15 -0.55 8.40 8.13 2cupA20 ALA 17 HA -0.04 0.16 0.45 -0.75 4.34 4.15 2cupA20 ALA 17 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2cupA20 ASP 18 H -0.01 0.02 -0.02 -0.55 8.40 7.85 2cupA20 ASP 18 HA 0.00 0.09 0.33 -0.75 4.63 4.30 2cupA20 ASP 18 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 2cupA20 ASP 18 HB3 -0.00 -0.01 0.09 -0.04 2.70 2.74 2cupA20 SER 19 H 0.01 -0.06 -0.71 -0.55 8.46 7.16 2cupA20 SER 19 HA 0.03 0.06 0.55 -0.75 4.49 4.38 2cupA20 SER 19 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 2cupA20 SER 19 HB3 0.09 -0.01 -0.11 -0.04 3.93 3.86 2cupA20 LYS 20 H 0.05 0.09 0.16 -0.55 8.42 8.16 2cupA20 LYS 20 HA 0.05 0.10 0.47 -0.75 4.32 4.18 2cupA20 LYS 20 HB2 0.06 -0.08 0.23 -0.04 1.87 2.04 2cupA20 LYS 20 HB3 0.06 0.05 0.06 -0.04 1.79 1.93 2cupA20 LYS 20 HG2 0.04 0.05 0.06 -0.04 1.46 1.57 2cupA20 LYS 20 HG3 0.04 0.00 0.10 -0.04 1.46 1.56 2cupA20 LYS 20 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 2cupA20 LYS 20 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 2cupA20 LYS 20 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 2cupA20 LYS 20 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2cupA20 GLU 21 H 0.05 0.22 0.29 -0.55 8.60 8.62 2cupA20 GLU 21 HA 0.09 0.14 0.84 -0.75 4.29 4.61 2cupA20 GLU 21 HB2 0.06 -0.10 -0.01 -0.04 2.09 2.00 2cupA20 GLU 21 HB3 0.02 0.07 -0.07 -0.04 1.99 1.98 2cupA20 GLU 21 HG2 0.10 -0.06 -0.25 -0.04 2.34 2.08 2cupA20 GLU 21 HG3 -0.00 -0.04 -0.14 -0.04 2.34 2.11 2cupA20 VAL 22 H 0.10 0.32 0.19 -0.55 8.24 8.30 2cupA20 VAL 22 HA -0.02 0.22 0.95 -0.75 4.13 4.53 2cupA20 VAL 22 HB -0.40 -0.14 0.16 -0.04 2.12 1.69 2cupA20 VAL 22 HG13 -1.10 0.02 -0.20 -0.04 0.97 -0.34 2cupA20 VAL 22 HG23 -0.15 0.06 -0.22 -0.04 0.95 0.59 2cupA20 HIS 23 H 0.19 0.23 0.05 -0.55 8.41 8.33 2cupA20 HIS 23 HA -0.10 0.40 0.89 -0.75 4.63 5.07 2cupA20 HIS 23 HB2 0.46 0.00 0.04 -0.04 3.26 3.73 2cupA20 HIS 23 HB3 0.15 -0.01 0.17 -0.04 3.20 3.47 2cupA20 HIS 23 HD2 0.12 0.02 -0.01 -0.04 6.97 7.05 2cupA20 HIS 23 HE1 -0.13 -0.08 -0.04 -0.04 7.75 7.45 2cupA20 TYR 24 H 0.05 0.45 0.08 -0.55 8.29 8.32 2cupA20 TYR 24 HA -0.21 0.08 0.66 -0.75 4.56 4.34 2cupA20 TYR 24 HB2 -0.15 0.06 -0.40 -0.04 3.06 2.53 2cupA20 TYR 24 HB3 0.11 -0.00 -0.12 -0.04 2.98 2.93 2cupA20 TYR 24 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 2cupA20 TYR 24 HE2 0.14 -0.00 -0.07 -0.04 6.85 6.87 2cupA20 LYS 25 H -0.53 0.18 0.10 -0.55 8.42 7.62 2cupA20 LYS 25 HA -0.26 0.05 0.31 -0.75 4.32 3.67 2cupA20 LYS 25 HB2 0.05 0.21 -0.01 -0.04 1.87 2.08 2cupA20 LYS 25 HB3 -0.08 0.04 0.15 -0.04 1.79 1.85 2cupA20 LYS 25 HG2 -1.07 -0.09 -0.15 -0.04 1.46 0.11 2cupA20 LYS 25 HG3 -0.11 0.02 -0.18 -0.04 1.46 1.15 2cupA20 LYS 25 HD2 -0.13 -0.01 -0.06 -0.04 1.69 1.46 2cupA20 LYS 25 HD3 -0.12 0.04 -0.01 -0.04 1.68 1.55 2cupA20 LYS 25 HE2 -0.15 0.03 -0.00 -0.04 2.99 2.82 2cupA20 LYS 25 HE3 -0.30 -0.02 0.05 -0.04 2.99 2.68 2cupA20 ASN 26 H -0.13 0.04 -0.14 -0.55 8.53 7.75 2cupA20 ASN 26 HA -0.00 -0.00 0.23 -0.75 4.76 4.23 2cupA20 ASN 26 HB2 -0.08 0.23 -0.12 -0.04 2.88 2.87 2cupA20 ASN 26 HB3 -0.06 0.00 0.18 -0.04 2.79 2.88 2cupA20 ASN 26 HD21 -0.06 0.05 -0.30 -0.04 7.03 6.68 2cupA20 ASN 26 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.59 2cupA20 ARG 27 H -0.32 -0.00 -0.65 -0.55 8.46 6.94 2cupA20 ARG 27 HA -0.65 0.22 0.85 -0.75 4.34 4.01 2cupA20 ARG 27 HB2 -0.54 0.23 0.04 -0.04 1.90 1.58 2cupA20 ARG 27 HB3 -1.35 -0.18 0.14 -0.04 1.80 0.37 2cupA20 ARG 27 HG2 -0.26 0.07 -0.11 -0.04 1.67 1.33 2cupA20 ARG 27 HG3 -0.11 0.31 -0.17 -0.04 1.67 1.65 2cupA20 ARG 27 HD2 -0.25 -0.11 0.01 -0.04 3.22 2.83 2cupA20 ARG 27 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 2cupA20 PHE 28 H -0.98 0.20 0.21 -0.55 8.34 7.21 2cupA20 PHE 28 HA -0.17 0.37 0.72 -0.75 4.62 4.78 2cupA20 PHE 28 HB2 -0.30 0.27 0.02 -0.04 3.15 3.10 2cupA20 PHE 28 HB3 -0.17 -0.06 -0.09 -0.04 3.06 2.70 2cupA20 PHE 28 HD2 -0.14 0.01 -0.09 -0.04 7.28 7.02 2cupA20 PHE 28 HE2 -0.43 0.01 -0.10 -0.04 7.38 6.81 2cupA20 PHE 28 HZ -0.39 -0.01 -0.12 -0.04 7.32 6.76 2cupA20 TRP 29 H 0.24 0.40 0.28 -0.55 7.97 8.34 2cupA20 TRP 29 HA -0.02 0.06 1.05 -0.75 4.62 4.96 2cupA20 TRP 29 HB2 0.05 0.07 0.10 -0.04 3.23 3.41 2cupA20 TRP 29 HB3 0.17 -0.06 0.06 -0.04 3.23 3.35 2cupA20 TRP 29 HD1 0.08 -0.06 0.01 -0.04 7.22 7.21 2cupA20 TRP 29 HE1 0.04 0.08 -0.04 -0.04 10.20 10.24 2cupA20 TRP 29 HE3 -0.21 0.19 -0.02 -0.04 7.59 7.51 2cupA20 TRP 29 HZ2 0.01 0.06 -0.04 -0.04 7.44 7.43 2cupA20 TRP 29 HZ3 -0.06 0.00 -0.07 -0.04 7.13 6.95 2cupA20 TRP 29 HH2 -0.02 0.12 -0.07 -0.04 7.19 7.18 2cupA20 HIS 30 H 0.22 0.08 0.22 -0.55 8.41 8.38 2cupA20 HIS 30 HA 0.11 0.23 0.51 -0.75 4.63 4.73 2cupA20 HIS 30 HB2 0.13 -0.03 0.19 -0.04 3.26 3.51 2cupA20 HIS 30 HB3 0.09 -0.01 0.11 -0.04 3.20 3.34 2cupA20 HIS 30 HD2 0.04 0.02 -0.01 -0.04 6.97 6.97 2cupA20 HIS 30 HE1 0.01 0.07 -0.17 -0.04 7.75 7.62 2cupA20 ASP 31 H 0.22 0.24 0.19 -0.55 8.40 8.50 2cupA20 ASP 31 HA 0.18 0.13 0.39 -0.75 4.63 4.57 2cupA20 ASP 31 HB2 0.11 0.22 0.20 -0.04 2.71 3.19 2cupA20 ASP 31 HB3 0.10 -0.08 0.15 -0.04 2.70 2.83 2cupA20 THR 32 H 0.19 -0.20 -0.76 -0.55 8.28 6.95 2cupA20 THR 32 HA 0.08 0.27 0.82 -0.75 4.39 4.81 2cupA20 THR 32 HB 0.04 0.07 0.03 -0.04 4.32 4.42 2cupA20 THR 32 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2cupA20 CYS 33 H 0.25 -0.06 -0.15 -0.55 8.50 7.99 2cupA20 CYS 33 HA 0.14 0.23 0.65 -0.75 4.58 4.85 2cupA20 CYS 33 HB2 0.36 -0.27 0.28 -0.04 2.97 3.30 2cupA20 CYS 33 HB3 0.35 0.03 0.07 -0.04 2.97 3.38 2cupA20 PHE 34 H 0.36 0.51 0.02 -0.55 8.34 8.67 2cupA20 PHE 34 HA -0.27 -0.00 0.35 -0.75 4.62 3.95 2cupA20 PHE 34 HB2 0.16 -0.05 -0.01 -0.04 3.15 3.20 2cupA20 PHE 34 HB3 0.03 0.02 0.03 -0.04 3.06 3.11 2cupA20 PHE 34 HD2 -0.45 -0.02 -0.13 -0.04 7.28 6.63 2cupA20 PHE 34 HE2 -0.51 0.10 -0.23 -0.04 7.38 6.69 2cupA20 PHE 34 HZ -1.64 -0.00 -0.16 -0.04 7.32 5.48 2cupA20 ARG 35 H -0.39 0.28 0.30 -0.55 8.46 8.10 2cupA20 ARG 35 HA -0.37 -0.08 0.48 -0.75 4.34 3.61 2cupA20 ARG 35 HB2 -0.10 -0.18 -0.67 -0.04 1.90 0.90 2cupA20 ARG 35 HB3 -0.08 0.10 -0.59 -0.04 1.80 1.19 2cupA20 ARG 35 HG2 -0.08 0.17 -0.06 -0.04 1.67 1.66 2cupA20 ARG 35 HG3 -0.10 0.22 -0.31 -0.04 1.67 1.45 2cupA20 ARG 35 HD2 -0.04 0.01 -0.13 -0.04 3.22 3.01 2cupA20 ARG 35 HD3 -0.03 0.04 -0.17 -0.04 3.22 3.02 2cupA20 CYS 36 H -0.14 0.55 0.09 -0.55 8.50 8.45 2cupA20 CYS 36 HA -0.19 0.16 0.33 -0.75 4.58 4.12 2cupA20 CYS 36 HB2 -0.08 0.23 0.21 -0.04 2.97 3.29 2cupA20 CYS 36 HB3 -0.05 -0.31 0.15 -0.04 2.97 2.72 2cupA20 ALA 37 H -0.09 0.16 0.35 -0.55 8.40 8.27 2cupA20 ALA 37 HA -0.05 0.28 0.92 -0.75 4.34 4.73 2cupA20 ALA 37 HB3 -0.05 0.08 0.13 -0.04 1.41 1.52 2cupA20 LYS 38 H -0.04 -0.21 0.19 -0.55 8.42 7.80 2cupA20 LYS 38 HA -0.02 0.32 0.90 -0.75 4.32 4.77 2cupA20 LYS 38 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 2cupA20 LYS 38 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 2cupA20 LYS 38 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 2cupA20 LYS 38 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 2cupA20 LYS 38 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.56 2cupA20 LYS 38 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.68 2cupA20 LYS 38 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2cupA20 LYS 38 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 2cupA20 CYS 39 H -0.02 -0.16 0.13 -0.55 8.50 7.90 2cupA20 CYS 39 HA -0.00 0.32 0.79 -0.75 4.58 4.93 2cupA20 CYS 39 HB2 0.03 0.09 0.06 -0.04 2.97 3.12 2cupA20 CYS 39 HB3 0.00 0.05 -0.01 -0.04 2.97 2.97 2cupA20 LEU 40 H -0.03 -0.17 -0.35 -0.55 8.37 7.27 2cupA20 LEU 40 HA -0.05 0.33 0.11 -0.75 4.35 3.99 2cupA20 LEU 40 HB2 -0.02 0.13 -0.49 -0.04 1.64 1.21 2cupA20 LEU 40 HB3 -0.04 0.00 0.19 -0.04 1.64 1.76 2cupA20 LEU 40 HG -0.02 -0.01 -0.10 -0.04 1.64 1.48 2cupA20 LEU 40 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.89 2cupA20 LEU 40 HD23 -0.02 -0.06 -0.34 -0.04 0.89 0.43 2cupA20 HIS 41 H 0.02 -0.16 -0.12 -0.55 8.41 7.61 2cupA20 HIS 41 HA -0.05 0.36 0.87 -0.75 4.63 5.05 2cupA20 HIS 41 HB2 -0.05 0.04 -0.12 -0.04 3.26 3.09 2cupA20 HIS 41 HB3 -0.07 -0.15 -0.00 -0.04 3.20 2.93 2cupA20 HIS 41 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.86 2cupA20 HIS 41 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2cupA20 PRO 42 HA -0.10 0.24 0.65 -0.51 4.44 4.71 2cupA20 PRO 42 HB2 0.05 -0.11 0.08 -0.04 2.28 2.27 2cupA20 PRO 42 HB3 0.00 0.19 0.09 -0.04 2.02 2.25 2cupA20 PRO 42 HG2 0.00 -0.04 0.17 -0.04 2.03 2.13 2cupA20 PRO 42 HG3 -0.07 0.10 0.12 -0.04 2.03 2.13 2cupA20 PRO 42 HD2 -0.61 0.06 0.25 -0.04 3.68 3.34 2cupA20 PRO 42 HD3 -0.16 0.30 0.22 -0.04 3.65 3.97 2cupA20 LEU 43 H -0.33 0.26 0.07 -0.55 8.37 7.83 2cupA20 LEU 43 HA 0.02 0.09 0.66 -0.75 4.35 4.36 2cupA20 LEU 43 HB2 -0.35 -0.04 -0.09 -0.04 1.64 1.12 2cupA20 LEU 43 HB3 0.13 0.31 -0.10 -0.04 1.64 1.94 2cupA20 LEU 43 HG -0.07 -0.08 -0.09 -0.04 1.64 1.36 2cupA20 LEU 43 HD13 -0.09 -0.02 -0.25 -0.04 0.93 0.53 2cupA20 LEU 43 HD23 -0.49 -0.01 -0.11 -0.04 0.89 0.23 2cupA20 ALA 44 H 0.13 0.12 -0.45 -0.55 8.40 7.65 2cupA20 ALA 44 HA 0.31 0.06 0.30 -0.75 4.34 4.26 2cupA20 ALA 44 HB3 0.16 0.02 0.02 -0.04 1.41 1.57 2cupA20 ASN 45 H 0.11 0.05 -0.32 -0.55 8.53 7.83 2cupA20 ASN 45 HA 0.07 0.23 0.84 -0.75 4.76 5.15 2cupA20 ASN 45 HB2 0.05 -0.00 0.09 -0.04 2.88 2.97 2cupA20 ASN 45 HB3 0.06 -0.01 -0.07 -0.04 2.79 2.74 2cupA20 ASN 45 HD21 0.08 -0.09 -0.02 -0.04 7.03 6.95 2cupA20 ASN 45 HD22 0.10 0.05 -0.02 -0.04 7.74 7.83 2cupA20 GLU 46 H 0.08 -0.04 -0.31 -0.55 8.60 7.78 2cupA20 GLU 46 HA -0.01 0.16 0.93 -0.75 4.29 4.62 2cupA20 GLU 46 HB2 -0.04 0.01 0.00 -0.04 2.09 2.02 2cupA20 GLU 46 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 2cupA20 GLU 46 HG2 -0.09 0.13 -0.14 -0.04 2.34 2.19 2cupA20 GLU 46 HG3 -0.07 -0.17 0.11 -0.04 2.34 2.17 2cupA20 THR 47 H -0.05 0.07 0.14 -0.55 8.28 7.89 2cupA20 THR 47 HA -0.15 0.10 0.39 -0.75 4.39 3.98 2cupA20 THR 47 HB -0.17 0.06 0.05 -0.04 4.32 4.22 2cupA20 THR 47 HG23 -0.10 0.02 0.06 -0.04 1.22 1.16 2cupA20 PHE 48 H -0.55 0.20 0.23 -0.55 8.34 7.66 2cupA20 PHE 48 HA -0.12 0.08 0.93 -0.75 4.62 4.75 2cupA20 PHE 48 HB2 -0.18 -0.02 0.02 -0.04 3.15 2.93 2cupA20 PHE 48 HB3 -0.11 0.10 -0.12 -0.04 3.06 2.88 2cupA20 PHE 48 HD2 -0.03 0.10 -0.37 -0.04 7.28 6.94 2cupA20 PHE 48 HE2 -0.77 0.00 -0.11 -0.04 7.38 6.47 2cupA20 PHE 48 HZ -0.77 0.01 -0.06 -0.04 7.32 6.46 2cupA20 VAL 49 H 0.11 0.65 0.39 -0.55 8.24 8.83 2cupA20 VAL 49 HA 0.07 0.16 0.91 -0.75 4.13 4.53 2cupA20 VAL 49 HB 0.01 0.04 -0.10 -0.04 2.12 2.03 2cupA20 VAL 49 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.79 2cupA20 VAL 49 HG23 -0.04 0.00 -0.24 -0.04 0.95 0.63 2cupA20 ALA 50 H 0.14 0.20 0.11 -0.55 8.40 8.30 2cupA20 ALA 50 HA 0.10 0.26 1.00 -0.75 4.34 4.95 2cupA20 ALA 50 HB3 0.28 0.00 -0.00 -0.04 1.41 1.65 2cupA20 LYS 51 H 0.03 0.67 0.21 -0.55 8.42 8.78 2cupA20 LYS 51 HA 0.03 0.11 0.82 -0.75 4.32 4.52 2cupA20 LYS 51 HB2 0.01 0.02 -0.06 -0.04 1.87 1.80 2cupA20 LYS 51 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 2cupA20 LYS 51 HG2 0.03 -0.12 -0.62 -0.04 1.46 0.70 2cupA20 LYS 51 HG3 0.01 0.03 -0.13 -0.04 1.46 1.33 2cupA20 LYS 51 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2cupA20 LYS 51 HD3 0.03 0.14 0.19 -0.04 1.68 1.99 2cupA20 LYS 51 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 2cupA20 LYS 51 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 2cupA20 ASP 52 H 0.01 0.17 0.12 -0.55 8.40 8.16 2cupA20 ASP 52 HA 0.01 0.04 0.31 -0.75 4.63 4.24 2cupA20 ASP 52 HB2 0.00 -0.04 -0.21 -0.04 2.71 2.42 2cupA20 ASP 52 HB3 -0.01 0.13 0.14 -0.04 2.70 2.92 2cupA20 ASN 53 H 0.01 0.02 -0.22 -0.55 8.53 7.79 2cupA20 ASN 53 HA 0.02 -0.03 0.18 -0.75 4.76 4.18 2cupA20 ASN 53 HB2 -0.01 0.16 -0.21 -0.04 2.88 2.78 2cupA20 ASN 53 HB3 0.01 0.01 0.18 -0.04 2.79 2.95 2cupA20 ASN 53 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2cupA20 ASN 53 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 2cupA20 LYS 54 H 0.01 0.18 -0.59 -0.55 8.42 7.46 2cupA20 LYS 54 HA -0.00 0.09 0.70 -0.75 4.32 4.35 2cupA20 LYS 54 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.89 2cupA20 LYS 54 HB3 -0.03 -0.06 -0.03 -0.04 1.79 1.63 2cupA20 LYS 54 HG2 -0.01 0.01 0.13 -0.04 1.46 1.55 2cupA20 LYS 54 HG3 -0.01 0.20 -0.22 -0.04 1.46 1.39 2cupA20 LYS 54 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2cupA20 LYS 54 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.58 2cupA20 LYS 54 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.93 2cupA20 LYS 54 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2cupA20 ILE 55 H -0.09 0.17 0.13 -0.55 8.25 7.91 2cupA20 ILE 55 HA -0.07 0.17 0.72 -0.75 4.18 4.24 2cupA20 ILE 55 HB -0.30 0.07 0.13 -0.04 1.89 1.75 2cupA20 ILE 55 HG12 -0.25 -0.01 0.00 -0.04 1.49 1.19 2cupA20 ILE 55 HG13 -0.68 -0.00 -0.03 -0.04 1.21 0.45 2cupA20 ILE 55 HG23 -0.43 -0.03 -0.18 -0.04 0.93 0.25 2cupA20 ILE 55 HD13 -0.16 0.00 -0.15 -0.04 0.88 0.54 2cupA20 LEU 56 H -0.04 0.85 0.46 -0.55 8.37 9.10 2cupA20 LEU 56 HA -0.08 -0.07 0.91 -0.75 4.35 4.35 2cupA20 LEU 56 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.57 2cupA20 LEU 56 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 2cupA20 LEU 56 HG -0.03 0.08 -0.65 -0.04 1.64 0.99 2cupA20 LEU 56 HD13 -0.02 0.04 -0.12 -0.04 0.93 0.79 2cupA20 LEU 56 HD23 -0.04 -0.03 0.08 -0.04 0.89 0.86 2cupA20 CYS 57 H -0.06 0.06 0.23 -0.55 8.50 8.18 2cupA20 CYS 57 HA -0.05 0.23 0.88 -0.75 4.58 4.89 2cupA20 CYS 57 HB2 -0.11 0.12 0.11 -0.04 2.97 3.06 2cupA20 CYS 57 HB3 -0.10 0.04 0.08 -0.04 2.97 2.95 2cupA20 ASN 58 H -0.06 0.29 0.07 -0.55 8.53 8.28 2cupA20 ASN 58 HA -0.04 0.08 0.26 -0.75 4.76 4.31 2cupA20 ASN 58 HB2 -0.05 0.08 -0.07 -0.04 2.88 2.80 2cupA20 ASN 58 HB3 -0.06 0.06 0.04 -0.04 2.79 2.79 2cupA20 ASN 58 HD21 -0.06 0.04 0.00 -0.04 7.03 6.97 2cupA20 ASN 58 HD22 -0.07 0.02 0.03 -0.04 7.74 7.68 2cupA20 LYS 59 H -0.07 0.06 -0.17 -0.55 8.42 7.69 2cupA20 LYS 59 HA -0.04 0.07 0.27 -0.75 4.32 3.86 2cupA20 LYS 59 HB2 -0.07 -0.11 -0.03 -0.04 1.87 1.62 2cupA20 LYS 59 HB3 -0.04 0.09 -0.03 -0.04 1.79 1.78 2cupA20 LYS 59 HG2 -0.06 0.03 0.03 -0.04 1.46 1.42 2cupA20 LYS 59 HG3 -0.10 -0.07 0.03 -0.04 1.46 1.28 2cupA20 LYS 59 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.56 2cupA20 LYS 59 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.55 2cupA20 LYS 59 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.95 2cupA20 LYS 59 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2cupA20 CYS 60 H -0.04 0.04 -0.66 -0.55 8.50 7.29 2cupA20 CYS 60 HA -0.02 0.19 0.58 -0.75 4.58 4.57 2cupA20 CYS 60 HB2 -0.04 -0.09 0.23 -0.04 2.97 3.04 2cupA20 CYS 60 HB3 -0.03 0.08 0.01 -0.04 2.97 2.99 2cupA20 THR 61 H -0.03 0.23 0.05 -0.55 8.28 7.99 2cupA20 THR 61 HA -0.02 -0.02 0.27 -0.75 4.39 3.87 2cupA20 THR 61 HB -0.01 -0.02 -0.11 -0.04 4.32 4.14 2cupA20 THR 61 HG23 -0.01 -0.04 -0.16 -0.04 1.22 0.97 2cupA20 THR 62 H -0.03 0.50 -0.45 -0.55 8.28 7.76 2cupA20 THR 62 HA -0.02 -0.14 0.24 -0.75 4.39 3.72 2cupA20 THR 62 HB -0.02 -0.21 0.08 -0.04 4.32 4.13 2cupA20 THR 62 HG23 -0.03 -0.08 -0.13 -0.04 1.22 0.94 2cupA20 ARG 63 H -0.02 -0.06 0.09 -0.55 8.46 7.93 2cupA20 ARG 63 HA -0.01 0.02 0.33 -0.75 4.34 3.93 2cupA20 ARG 63 HB2 -0.01 -0.09 0.13 -0.04 1.90 1.89 2cupA20 ARG 63 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 2cupA20 ARG 63 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2cupA20 ARG 63 HG3 -0.01 0.05 -0.19 -0.04 1.67 1.48 2cupA20 ARG 63 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2cupA20 ARG 63 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2cupA20 GLU 64 H -0.01 0.02 0.14 -0.55 8.60 8.20 2cupA20 GLU 64 HA -0.01 -0.07 0.32 -0.75 4.29 3.77 2cupA20 GLU 64 HB2 -0.01 0.38 0.18 -0.04 2.09 2.60 2cupA20 GLU 64 HB3 -0.01 -0.07 0.20 -0.04 1.99 2.07 2cupA20 GLU 64 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2cupA20 GLU 64 HG3 -0.01 -0.15 -0.32 -0.04 2.34 1.82 2cupA20 ASP 65 H -0.01 -0.01 -0.13 -0.55 8.40 7.70 2cupA20 ASP 65 HA -0.01 0.14 0.89 -0.75 4.63 4.90 2cupA20 ASP 65 HB2 -0.01 0.44 -0.17 -0.04 2.71 2.93 2cupA20 ASP 65 HB3 -0.01 -0.10 0.06 -0.04 2.70 2.61 2cupA20 SER 66 H -0.01 0.12 -0.04 -0.55 8.46 7.99 2cupA20 SER 66 HA -0.01 -0.03 0.34 -0.75 4.49 4.04 2cupA20 SER 66 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 2cupA20 SER 66 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2cupA20 PRO 67 HA -0.03 0.14 0.47 -0.51 4.44 4.51 2cupA20 PRO 67 HB2 -0.06 0.03 0.09 -0.04 2.28 2.30 2cupA20 PRO 67 HB3 -0.03 0.04 0.14 -0.04 2.02 2.12 2cupA20 PRO 67 HG2 -0.03 -0.02 -0.03 -0.04 2.03 1.92 2cupA20 PRO 67 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 2cupA20 PRO 67 HD2 -0.01 0.16 0.20 -0.04 3.68 3.99 2cupA20 PRO 67 HD3 -0.01 0.09 0.14 -0.04 3.65 3.83 2cupA20 LYS 68 H -0.07 0.19 0.22 -0.55 8.42 8.20 2cupA20 LYS 68 HA -0.05 0.14 0.84 -0.75 4.32 4.50 2cupA20 LYS 68 HB2 -0.04 -0.02 0.01 -0.04 1.87 1.78 2cupA20 LYS 68 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 2cupA20 LYS 68 HG2 -0.00 0.12 -0.30 -0.04 1.46 1.24 2cupA20 LYS 68 HG3 -0.01 0.00 -0.21 -0.04 1.46 1.20 2cupA20 LYS 68 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 2cupA20 LYS 68 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 2cupA20 LYS 68 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.85 2cupA20 LYS 68 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 2cupA20 CYS 69 H -0.11 0.26 0.15 -0.55 8.50 8.25 2cupA20 CYS 69 HA -0.44 0.45 0.95 -0.75 4.58 4.79 2cupA20 CYS 69 HB2 -0.55 0.19 0.14 -0.04 2.97 2.71 2cupA20 CYS 69 HB3 -0.18 -0.26 0.19 -0.04 2.97 2.68 2cupA20 LYS 70 H -0.92 0.07 0.26 -0.55 8.42 7.27 2cupA20 LYS 70 HA -1.33 0.29 0.92 -0.75 4.32 3.44 2cupA20 LYS 70 HB2 -1.40 0.01 -0.05 -0.04 1.87 0.39 2cupA20 LYS 70 HB3 -3.53 0.02 -0.05 -0.04 1.79 -1.81 2cupA20 LYS 70 HG2 -0.55 0.04 0.03 -0.04 1.46 0.94 2cupA20 LYS 70 HG3 -0.41 0.02 -0.02 -0.04 1.46 1.01 2cupA20 LYS 70 HD2 -0.25 0.00 -0.11 -0.04 1.69 1.30 2cupA20 LYS 70 HD3 -0.74 0.01 0.13 -0.04 1.68 1.04 2cupA20 LYS 70 HE2 0.10 0.00 0.01 -0.04 2.99 3.05 2cupA20 LYS 70 HE3 0.26 0.00 -0.02 -0.04 2.99 3.19 2cupA20 GLY 71 H -0.38 -0.14 0.20 -0.55 8.43 7.57 2cupA20 GLY 71 HA2 0.32 0.23 0.51 -0.51 4.01 4.56 2cupA20 GLY 71 HA3 0.31 -0.00 0.35 -0.51 4.01 4.16 2cupA20 CYS 72 H -0.07 -0.23 -0.07 -0.55 8.50 7.58 2cupA20 CYS 72 HA 0.09 0.32 0.82 -0.75 4.58 5.05 2cupA20 CYS 72 HB2 0.10 0.08 -0.00 -0.04 2.97 3.10 2cupA20 CYS 72 HB3 0.11 0.05 -0.09 -0.04 2.97 3.00 2cupA20 PHE 73 H -0.22 -0.29 -0.34 -0.55 8.34 6.93 2cupA20 PHE 73 HA -0.08 0.34 0.27 -0.75 4.62 4.39 2cupA20 PHE 73 HB2 -0.00 0.19 -0.35 -0.04 3.15 2.95 2cupA20 PHE 73 HB3 -0.02 -0.01 0.24 -0.04 3.06 3.23 2cupA20 PHE 73 HD2 -0.04 0.02 -0.08 -0.04 7.28 7.14 2cupA20 PHE 73 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 2cupA20 PHE 73 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 2cupA20 LYS 74 H 0.05 -0.07 0.01 -0.55 8.42 7.86 2cupA20 LYS 74 HA 0.09 0.25 0.84 -0.75 4.32 4.73 2cupA20 LYS 74 HB2 0.17 -0.14 -0.11 -0.04 1.87 1.75 2cupA20 LYS 74 HB3 0.09 0.08 -0.03 -0.04 1.79 1.89 2cupA20 LYS 74 HG2 0.11 0.23 -0.64 -0.04 1.46 1.12 2cupA20 LYS 74 HG3 0.08 -0.04 -0.15 -0.04 1.46 1.31 2cupA20 LYS 74 HD2 0.05 -0.04 0.01 -0.04 1.69 1.66 2cupA20 LYS 74 HD3 0.06 0.01 0.11 -0.04 1.68 1.82 2cupA20 LYS 74 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 2cupA20 LYS 74 HE3 0.06 0.12 -0.01 -0.04 2.99 3.13 2cupA20 ALA 75 H 0.05 0.16 0.11 -0.55 8.40 8.18 2cupA20 ALA 75 HA 0.02 0.21 0.49 -0.75 4.34 4.31 2cupA20 ALA 75 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2cupA20 ILE 76 H 0.01 0.38 0.10 -0.55 8.25 8.18 2cupA20 ILE 76 HA 0.26 0.05 0.63 -0.75 4.18 4.37 2cupA20 ILE 76 HB -0.02 -0.00 -0.08 -0.04 1.89 1.74 2cupA20 ILE 76 HG12 -0.60 -0.09 -0.09 -0.04 1.49 0.67 2cupA20 ILE 76 HG13 -0.15 0.05 -0.13 -0.04 1.21 0.95 2cupA20 ILE 76 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 2cupA20 ILE 76 HD13 -0.25 0.01 -0.30 -0.04 0.88 0.29 2cupA20 VAL 77 H 0.11 0.11 0.09 -0.55 8.24 8.01 2cupA20 VAL 77 HA 0.03 0.12 0.59 -0.75 4.13 4.11 2cupA20 VAL 77 HB 0.03 0.01 -0.09 -0.04 2.12 2.03 2cupA20 VAL 77 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.83 2cupA20 VAL 77 HG23 0.03 0.03 -0.06 -0.04 0.95 0.90 2cupA20 ALA 78 H 0.02 0.14 0.12 -0.55 8.40 8.13 2cupA20 ALA 78 HA 0.01 0.11 0.36 -0.75 4.34 4.07 2cupA20 ALA 78 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 2cupA20 GLY 79 H 0.01 0.07 -0.10 -0.55 8.43 7.87 2cupA20 GLY 79 HA2 0.01 0.12 0.44 -0.51 4.01 4.08 2cupA20 GLY 79 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 2cupA20 ASP 80 H 0.03 0.73 -0.67 -0.55 8.40 7.94 2cupA20 ASP 80 HA 0.02 0.07 0.77 -0.75 4.63 4.74 2cupA20 ASP 80 HB2 0.05 0.15 -0.08 -0.04 2.71 2.79 2cupA20 ASP 80 HB3 0.06 -0.01 -0.05 -0.04 2.70 2.66 2cupA20 GLN 81 H 0.03 0.12 0.06 -0.55 8.47 8.13 2cupA20 GLN 81 HA 0.02 0.03 0.39 -0.75 4.36 4.05 2cupA20 GLN 81 HB2 0.03 -0.04 0.16 -0.04 2.15 2.26 2cupA20 GLN 81 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2cupA20 GLN 81 HG2 0.02 0.02 0.05 -0.04 2.40 2.44 2cupA20 GLN 81 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 2cupA20 GLN 81 HE21 0.01 -0.00 0.06 -0.04 6.97 7.00 2cupA20 GLN 81 HE22 0.01 0.06 0.02 -0.04 7.69 7.73 2cupA20 ASN 82 H 0.02 0.19 0.28 -0.55 8.53 8.47 2cupA20 ASN 82 HA 0.08 -0.11 0.91 -0.75 4.76 4.88 2cupA20 ASN 82 HB2 -0.00 -0.05 -0.17 -0.04 2.88 2.62 2cupA20 ASN 82 HB3 0.04 0.00 -0.06 -0.04 2.79 2.73 2cupA20 ASN 82 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 2cupA20 ASN 82 HD22 -0.00 -0.07 0.04 -0.04 7.74 7.66 2cupA20 VAL 83 H 0.04 0.54 0.07 -0.55 8.24 8.33 2cupA20 VAL 83 HA -0.14 0.17 0.97 -0.75 4.13 4.38 2cupA20 VAL 83 HB -0.27 -0.03 0.15 -0.04 2.12 1.92 2cupA20 VAL 83 HG13 -1.31 0.01 -0.12 -0.04 0.97 -0.49 2cupA20 VAL 83 HG23 -0.12 0.01 -0.30 -0.04 0.95 0.50 2cupA20 GLU 84 H -0.05 0.22 0.07 -0.55 8.60 8.29 2cupA20 GLU 84 HA 0.08 0.10 0.73 -0.75 4.29 4.45 2cupA20 GLU 84 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 2cupA20 GLU 84 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2cupA20 GLU 84 HG2 0.03 0.01 -0.37 -0.04 2.34 1.97 2cupA20 GLU 84 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.20 2cupA20 TYR 85 H 0.25 0.86 0.11 -0.55 8.29 8.96 2cupA20 TYR 85 HA 0.05 0.07 0.78 -0.75 4.56 4.71 2cupA20 TYR 85 HB2 0.07 0.02 -0.21 -0.04 3.06 2.90 2cupA20 TYR 85 HB3 0.32 0.06 0.04 -0.04 2.98 3.35 2cupA20 TYR 85 HD2 0.12 0.02 -0.04 -0.04 7.15 7.22 2cupA20 TYR 85 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 2cupA20 LYS 86 H -0.41 0.17 0.10 -0.55 8.42 7.73 2cupA20 LYS 86 HA -0.23 0.04 0.33 -0.75 4.32 3.71 2cupA20 LYS 86 HB2 -0.26 0.09 -0.30 -0.04 1.87 1.36 2cupA20 LYS 86 HB3 -0.09 0.01 0.28 -0.04 1.79 1.95 2cupA20 LYS 86 HG2 -0.21 0.01 0.07 -0.04 1.46 1.29 2cupA20 LYS 86 HG3 -0.78 -0.03 0.05 -0.04 1.46 0.66 2cupA20 LYS 86 HD2 -0.10 0.01 -0.00 -0.04 1.69 1.55 2cupA20 LYS 86 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 2cupA20 LYS 86 HE2 0.08 0.01 0.01 -0.04 2.99 3.05 2cupA20 LYS 86 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2cupA20 GLY 87 H -0.04 0.04 -0.41 -0.55 8.43 7.47 2cupA20 GLY 87 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 2cupA20 GLY 87 HA3 -0.01 0.16 0.59 -0.51 4.01 4.24 2cupA20 THR 88 H 0.06 0.44 -0.53 -0.55 8.28 7.71 2cupA20 THR 88 HA -0.08 0.06 0.58 -0.75 4.39 4.19 2cupA20 THR 88 HB -0.22 -0.07 -0.06 -0.04 4.32 3.93 2cupA20 THR 88 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 2cupA20 VAL 89 H -0.16 0.26 0.25 -0.55 8.24 8.04 2cupA20 VAL 89 HA 0.17 0.31 1.23 -0.75 4.13 5.08 2cupA20 VAL 89 HB 0.00 -0.08 -0.14 -0.04 2.12 1.86 2cupA20 VAL 89 HG13 -0.09 0.05 0.10 -0.04 0.97 1.00 2cupA20 VAL 89 HG23 -0.04 0.01 -0.41 -0.04 0.95 0.48 2cupA20 TRP 90 H 0.50 0.79 0.36 -0.55 7.97 9.07 2cupA20 TRP 90 HA -0.08 -0.06 1.00 -0.75 4.62 4.72 2cupA20 TRP 90 HB2 0.36 0.07 0.03 -0.04 3.23 3.65 2cupA20 TRP 90 HB3 0.09 -0.07 -0.00 -0.04 3.23 3.21 2cupA20 TRP 90 HD1 0.23 0.16 -0.00 -0.04 7.22 7.56 2cupA20 TRP 90 HE1 0.15 0.12 -0.09 -0.04 10.20 10.33 2cupA20 TRP 90 HE3 -0.03 -0.07 -0.06 -0.04 7.59 7.39 2cupA20 TRP 90 HZ2 0.01 0.04 -0.05 -0.04 7.44 7.40 2cupA20 TRP 90 HZ3 -0.10 0.14 -0.29 -0.04 7.13 6.85 2cupA20 TRP 90 HH2 -0.06 0.07 -0.09 -0.04 7.19 7.07 2cupA20 HIS 91 H 0.02 0.03 0.23 -0.55 8.41 8.15 2cupA20 HIS 91 HA 0.08 0.17 0.49 -0.75 4.63 4.61 2cupA20 HIS 91 HB2 0.10 -0.09 0.23 -0.04 3.26 3.47 2cupA20 HIS 91 HB3 0.07 0.03 0.10 -0.04 3.20 3.36 2cupA20 HIS 91 HD2 0.03 0.13 0.03 -0.04 6.97 7.12 2cupA20 HIS 91 HE1 0.00 0.05 -0.10 -0.04 7.75 7.66 2cupA20 LYS 92 H 0.16 0.53 0.27 -0.55 8.42 8.83 2cupA20 LYS 92 HA 0.09 0.05 0.20 -0.75 4.32 3.90 2cupA20 LYS 92 HB2 0.07 0.13 -0.18 -0.04 1.87 1.85 2cupA20 LYS 92 HB3 0.07 -0.02 -0.05 -0.04 1.79 1.75 2cupA20 LYS 92 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 2cupA20 LYS 92 HG3 0.05 0.05 -0.01 -0.04 1.46 1.51 2cupA20 LYS 92 HD2 0.00 0.02 -0.10 -0.04 1.69 1.58 2cupA20 LYS 92 HD3 0.02 -0.07 -0.20 -0.04 1.68 1.38 2cupA20 LYS 92 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2cupA20 LYS 92 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2cupA20 ASP 93 H 0.15 -0.15 -0.78 -0.55 8.40 7.08 2cupA20 ASP 93 HA 0.08 0.18 0.64 -0.75 4.63 4.77 2cupA20 ASP 93 HB2 0.07 -0.12 0.03 -0.04 2.71 2.65 2cupA20 ASP 93 HB3 0.06 0.06 -0.06 -0.04 2.70 2.71 2cupA20 CYS 94 H 0.23 -0.15 -0.00 -0.55 8.50 8.02 2cupA20 CYS 94 HA 0.15 0.07 0.37 -0.75 4.58 4.41 2cupA20 CYS 94 HB2 0.35 -0.13 0.21 -0.04 2.97 3.36 2cupA20 CYS 94 HB3 0.45 -0.02 0.04 -0.04 2.97 3.39 2cupA20 PHE 95 H 0.33 0.48 -0.37 -0.55 8.34 8.23 2cupA20 PHE 95 HA -0.22 -0.04 0.28 -0.75 4.62 3.88 2cupA20 PHE 95 HB2 0.09 -0.01 -0.13 -0.04 3.15 3.05 2cupA20 PHE 95 HB3 -0.01 0.08 -0.20 -0.04 3.06 2.89 2cupA20 PHE 95 HD2 -0.14 -0.05 -0.16 -0.04 7.28 6.88 2cupA20 PHE 95 HE2 -0.19 0.01 -0.11 -0.04 7.38 7.04 2cupA20 PHE 95 HZ -0.41 -0.01 -0.08 -0.04 7.32 6.78 2cupA20 SER 96 H -1.12 0.11 0.01 -0.55 8.46 6.92 2cupA20 SER 96 HA -0.13 0.15 0.86 -0.75 4.49 4.62 2cupA20 SER 96 HB2 -0.40 -0.06 0.07 -0.04 3.95 3.53 2cupA20 SER 96 HB3 -0.22 0.08 -0.02 -0.04 3.93 3.73 2cupA20 GLY 97 H -0.03 0.17 0.01 -0.55 8.43 8.03 2cupA20 GLY 97 HA2 0.05 -0.03 0.29 -0.51 4.01 3.81 2cupA20 GLY 97 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 2cupA20 PRO 98 HA -0.09 -0.00 0.48 -0.51 4.44 4.32 2cupA20 PRO 98 HB2 -0.08 0.04 -0.01 -0.04 2.28 2.19 2cupA20 PRO 98 HB3 -0.06 -0.01 0.08 -0.04 2.02 1.98 2cupA20 PRO 98 HG2 -0.10 0.05 0.04 -0.04 2.03 1.99 2cupA20 PRO 98 HG3 -0.06 0.01 0.04 -0.04 2.03 1.99 2cupA20 PRO 98 HD2 -0.09 -0.00 -0.12 -0.04 3.68 3.43 2cupA20 PRO 98 HD3 -0.05 0.07 0.10 -0.04 3.65 3.73 2cupA20 SER 99 H -0.12 0.11 0.29 -0.55 8.46 8.19 2cupA20 SER 99 HA -0.20 0.21 0.93 -0.75 4.49 4.68 2cupA20 SER 99 HB2 -0.19 -0.03 0.11 -0.04 3.95 3.80 2cupA20 SER 99 HB3 -0.18 -0.03 0.07 -0.04 3.93 3.74 2cupA20 SER 100 H -0.12 0.28 0.21 -0.55 8.46 8.28 2cupA20 SER 100 HA -0.06 0.09 0.59 -0.75 4.49 4.36 2cupA20 SER 100 HB2 -0.06 0.02 -0.08 -0.04 3.95 3.78 2cupA20 SER 100 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.89 2cupA20 GLY 101 H -0.03 0.12 0.06 -0.55 8.43 8.03 2cupA20 GLY 101 HA2 -0.03 0.25 0.68 -0.51 4.01 4.41 2cupA20 GLY 101 HA3 -0.02 0.06 0.16 -0.51 4.01 3.70