============================================================================= 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. TRP 11 1.040 -5.884 8.623 -0.899 -99.200 -91.000 TRP6 11 1.020 -4.741 6.986 -2.157 -99.200 -91.000 PHE 12 1.000 -6.743 14.574 1.796 -99.200 -91.000 HIS 16 0.900 -1.441 15.078 14.621 -99.200 -91.000 PHE 31 1.000 -7.227 0.456 10.958 -99.200 -91.000 HIS 32 0.900 -13.777 -0.881 5.577 -99.200 -91.000 TYR 41 0.840 11.067 -4.815 -6.090 -99.200 -91.000 TYR 43 0.840 8.940 3.232 -1.328 -99.200 -91.000 PHE 53 1.000 7.651 -0.343 2.050 -99.200 -91.000 TRP 69 1.040 2.667 6.304 -5.801 -99.200 -91.000 TRP6 69 1.020 4.203 6.571 -4.029 -99.200 -91.000 TRP 70 1.040 -2.586 0.162 -4.414 -99.200 -91.000 TRP6 70 1.020 -2.072 -2.106 -4.814 -99.200 -91.000 PHE 81 1.000 2.364 1.193 0.720 -99.200 -91.000 TYR 85 0.840 9.411 0.235 -5.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1udlA9 GLY 1 HA2 0.01 -0.05 0.15 -0.51 4.01 3.62 1udlA9 GLY 1 HA3 0.01 -0.07 0.12 -0.51 4.01 3.56 1udlA9 SER 2 H 0.01 -0.07 0.09 -0.55 8.46 7.95 1udlA9 SER 2 HA 0.01 0.29 0.90 -0.75 4.49 4.94 1udlA9 SER 2 HB2 0.01 0.04 -0.02 -0.04 3.95 3.94 1udlA9 SER 2 HB3 0.01 0.07 -0.09 -0.04 3.93 3.88 1udlA9 SER 3 H 0.01 0.01 0.12 -0.55 8.46 8.05 1udlA9 SER 3 HA 0.01 0.07 0.35 -0.75 4.49 4.17 1udlA9 SER 3 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1udlA9 SER 3 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 1udlA9 GLY 4 H 0.01 -0.00 -0.45 -0.55 8.43 7.44 1udlA9 GLY 4 HA2 0.01 0.09 0.22 -0.51 4.01 3.81 1udlA9 GLY 4 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 1udlA9 SER 5 H 0.02 0.22 -0.18 -0.55 8.46 7.97 1udlA9 SER 5 HA 0.02 0.21 0.91 -0.75 4.49 4.88 1udlA9 SER 5 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1udlA9 SER 5 HB3 0.02 0.04 -0.05 -0.04 3.93 3.89 1udlA9 SER 6 H 0.02 0.24 0.01 -0.55 8.46 8.18 1udlA9 SER 6 HA 0.03 -0.02 0.43 -0.75 4.49 4.18 1udlA9 SER 6 HB2 0.02 -0.02 0.06 -0.04 3.95 3.98 1udlA9 SER 6 HB3 0.02 0.03 0.17 -0.04 3.93 4.12 1udlA9 GLY 7 H 0.04 0.04 0.32 -0.55 8.43 8.28 1udlA9 GLY 7 HA2 0.04 0.20 0.85 -0.51 4.01 4.59 1udlA9 GLY 7 HA3 0.04 0.03 0.25 -0.51 4.01 3.81 1udlA9 GLN 8 H 0.04 0.00 0.23 -0.55 8.47 8.19 1udlA9 GLN 8 HA 0.06 0.15 0.78 -0.75 4.36 4.60 1udlA9 GLN 8 HB2 0.03 -0.04 0.18 -0.04 2.15 2.28 1udlA9 GLN 8 HB3 0.04 0.04 -0.03 -0.04 2.02 2.03 1udlA9 GLN 8 HG2 0.03 0.02 0.02 -0.04 2.40 2.42 1udlA9 GLN 8 HG3 0.04 0.05 0.04 -0.04 2.39 2.47 1udlA9 GLN 8 HE21 0.02 0.00 0.03 -0.04 6.97 6.99 1udlA9 GLN 8 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 1udlA9 LYS 9 H 0.09 0.26 0.24 -0.55 8.42 8.44 1udlA9 LYS 9 HA 0.10 0.14 0.70 -0.75 4.32 4.51 1udlA9 LYS 9 HB2 0.11 0.07 -0.31 -0.04 1.87 1.69 1udlA9 LYS 9 HB3 0.18 -0.01 -0.09 -0.04 1.79 1.82 1udlA9 LYS 9 HG2 0.15 0.05 -0.09 -0.04 1.46 1.53 1udlA9 LYS 9 HG3 0.18 -0.25 0.08 -0.04 1.46 1.43 1udlA9 LYS 9 HD2 0.09 0.09 0.05 -0.04 1.69 1.87 1udlA9 LYS 9 HD3 0.07 0.04 -0.10 -0.04 1.68 1.66 1udlA9 LYS 9 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1udlA9 LYS 9 HE3 0.11 -0.06 -0.00 -0.04 2.99 3.00 1udlA9 GLY 10 H 0.18 0.12 -0.00 -0.55 8.43 8.18 1udlA9 GLY 10 HA2 0.12 0.03 0.39 -0.51 4.01 4.03 1udlA9 GLY 10 HA3 0.01 0.08 0.44 -0.51 4.01 4.03 1udlA9 TRP 11 H 0.67 0.02 0.06 -0.55 7.97 8.17 1udlA9 TRP 11 HA 0.14 0.08 0.37 -0.75 4.62 4.45 1udlA9 TRP 11 HB2 -0.04 0.04 0.16 -0.04 3.23 3.34 1udlA9 TRP 11 HB3 0.01 -0.06 0.11 -0.04 3.23 3.26 1udlA9 TRP 11 HD1 -0.30 0.25 -0.05 -0.04 7.22 7.08 1udlA9 TRP 11 HE1 -0.12 -0.03 -0.23 -0.04 10.20 9.78 1udlA9 TRP 11 HE3 0.06 -0.09 -0.03 -0.04 7.59 7.48 1udlA9 TRP 11 HZ2 -0.02 -0.05 0.01 -0.04 7.44 7.33 1udlA9 TRP 11 HZ3 0.18 0.03 0.04 -0.04 7.13 7.34 1udlA9 TRP 11 HH2 0.19 0.10 0.05 -0.04 7.19 7.48 1udlA9 PHE 12 H 0.15 0.15 0.16 -0.55 8.34 8.25 1udlA9 PHE 12 HA -0.50 0.22 0.88 -0.75 4.62 4.46 1udlA9 PHE 12 HB2 -0.11 0.07 0.05 -0.04 3.15 3.11 1udlA9 PHE 12 HB3 -0.12 0.02 -0.08 -0.04 3.06 2.84 1udlA9 PHE 12 HD2 0.03 0.05 -0.02 -0.04 7.28 7.29 1udlA9 PHE 12 HE2 0.05 -0.02 0.00 -0.04 7.38 7.37 1udlA9 PHE 12 HZ 0.05 -0.01 0.00 -0.04 7.32 7.32 1udlA9 PRO 13 HA 0.09 0.03 0.39 -0.51 4.44 4.44 1udlA9 PRO 13 HB2 -0.00 0.11 -0.09 -0.04 2.28 2.25 1udlA9 PRO 13 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1udlA9 PRO 13 HG2 -0.02 0.04 -0.09 -0.04 2.03 1.92 1udlA9 PRO 13 HG3 -0.12 0.06 -0.05 -0.04 2.03 1.88 1udlA9 PRO 13 HD2 -0.07 0.09 0.17 -0.04 3.68 3.83 1udlA9 PRO 13 HD3 -0.42 0.15 0.09 -0.04 3.65 3.42 1udlA9 ALA 14 H 0.02 0.08 0.09 -0.55 8.40 8.05 1udlA9 ALA 14 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1udlA9 ALA 14 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 1udlA9 SER 15 H 0.16 0.14 0.24 -0.55 8.46 8.45 1udlA9 SER 15 HA 0.10 0.10 0.62 -0.75 4.49 4.55 1udlA9 SER 15 HB2 0.08 0.01 -0.02 -0.04 3.95 3.97 1udlA9 SER 15 HB3 0.14 0.06 0.03 -0.04 3.93 4.13 1udlA9 HIS 16 H 0.15 0.13 0.12 -0.55 8.41 8.27 1udlA9 HIS 16 HA 0.03 0.07 0.46 -0.75 4.63 4.44 1udlA9 HIS 16 HB2 0.03 0.04 0.10 -0.04 3.26 3.39 1udlA9 HIS 16 HB3 0.02 -0.04 0.16 -0.04 3.20 3.30 1udlA9 HIS 16 HD2 0.02 -0.03 -0.06 -0.04 6.97 6.85 1udlA9 HIS 16 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 1udlA9 VAL 17 H -0.03 0.22 0.24 -0.55 8.24 8.12 1udlA9 VAL 17 HA -0.12 0.12 0.84 -0.75 4.13 4.21 1udlA9 VAL 17 HB -0.00 0.07 0.04 -0.04 2.12 2.19 1udlA9 VAL 17 HG13 -0.00 0.01 0.16 -0.04 0.97 1.09 1udlA9 VAL 17 HG23 -0.03 -0.03 -0.07 -0.04 0.95 0.78 1udlA9 LYS 18 H -0.16 0.19 0.09 -0.55 8.42 7.98 1udlA9 LYS 18 HA -0.19 0.16 0.53 -0.75 4.32 4.07 1udlA9 LYS 18 HB2 -0.08 -0.01 0.15 -0.04 1.87 1.89 1udlA9 LYS 18 HB3 -0.06 0.00 0.21 -0.04 1.79 1.90 1udlA9 LYS 18 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1udlA9 LYS 18 HG3 -0.28 0.01 -0.12 -0.04 1.46 1.03 1udlA9 LYS 18 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 1udlA9 LYS 18 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1udlA9 LYS 18 HE2 0.07 0.02 -0.02 -0.04 2.99 3.01 1udlA9 LYS 18 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1udlA9 LEU 19 H -0.07 0.34 -0.79 -0.55 8.37 7.30 1udlA9 LEU 19 HA -0.02 0.14 0.92 -0.75 4.35 4.63 1udlA9 LEU 19 HB2 -0.02 -0.06 -0.07 -0.04 1.64 1.45 1udlA9 LEU 19 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1udlA9 LEU 19 HG -0.00 0.14 -0.13 -0.04 1.64 1.61 1udlA9 LEU 19 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1udlA9 LEU 19 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1udlA9 LEU 20 H -0.01 0.17 0.17 -0.55 8.37 8.16 1udlA9 LEU 20 HA 0.01 0.24 0.92 -0.75 4.35 4.77 1udlA9 LEU 20 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 1udlA9 LEU 20 HB3 0.01 0.04 -0.07 -0.04 1.64 1.59 1udlA9 LEU 20 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 1udlA9 LEU 20 HD13 0.00 0.00 -0.22 -0.04 0.93 0.68 1udlA9 LEU 20 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 1udlA9 GLY 21 H 0.01 0.32 0.21 -0.55 8.43 8.42 1udlA9 GLY 21 HA2 0.00 0.08 0.40 -0.51 4.01 3.99 1udlA9 GLY 21 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 1udlA9 PRO 22 HA 0.01 0.10 0.38 -0.51 4.44 4.42 1udlA9 PRO 22 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1udlA9 PRO 22 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1udlA9 PRO 22 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 1udlA9 PRO 22 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 1udlA9 PRO 22 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1udlA9 PRO 22 HD3 0.00 0.13 0.18 -0.04 3.65 3.93 1udlA9 SER 23 H 0.01 -0.06 -0.87 -0.55 8.46 6.99 1udlA9 SER 23 HA 0.01 0.00 0.50 -0.75 4.49 4.25 1udlA9 SER 23 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 1udlA9 SER 23 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 1udlA9 SER 24 H 0.01 0.04 0.16 -0.55 8.46 8.13 1udlA9 SER 24 HA 0.01 0.05 0.32 -0.75 4.49 4.11 1udlA9 SER 24 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1udlA9 SER 24 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1udlA9 GLU 25 H 0.01 0.10 0.14 -0.55 8.60 8.31 1udlA9 GLU 25 HA 0.02 0.21 0.91 -0.75 4.29 4.67 1udlA9 GLU 25 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 1udlA9 GLU 25 HB3 0.01 -0.05 0.16 -0.04 1.99 2.08 1udlA9 GLU 25 HG2 0.02 0.01 -0.20 -0.04 2.34 2.13 1udlA9 GLU 25 HG3 0.02 0.05 0.01 -0.04 2.34 2.39 1udlA9 ARG 26 H 0.02 0.29 0.14 -0.55 8.46 8.36 1udlA9 ARG 26 HA 0.01 0.15 0.96 -0.75 4.34 4.71 1udlA9 ARG 26 HB2 0.02 0.07 0.06 -0.04 1.90 2.01 1udlA9 ARG 26 HB3 0.01 -0.07 0.00 -0.04 1.80 1.70 1udlA9 ARG 26 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 1udlA9 ARG 26 HG3 0.01 -0.04 -0.39 -0.04 1.67 1.21 1udlA9 ARG 26 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1udlA9 ARG 26 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1udlA9 ALA 27 H 0.01 0.16 0.08 -0.55 8.40 8.11 1udlA9 ALA 27 HA 0.03 0.27 0.86 -0.75 4.34 4.75 1udlA9 ALA 27 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1udlA9 THR 28 H 0.02 0.08 -0.19 -0.55 8.28 7.63 1udlA9 THR 28 HA -0.01 0.21 0.83 -0.75 4.39 4.68 1udlA9 THR 28 HB -0.04 -0.03 0.01 -0.04 4.32 4.22 1udlA9 THR 28 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1udlA9 PRO 29 HA 0.17 0.14 0.40 -0.51 4.44 4.64 1udlA9 PRO 29 HB2 -1.29 -0.04 0.03 -0.04 2.28 0.94 1udlA9 PRO 29 HB3 0.08 0.07 0.09 -0.04 2.02 2.21 1udlA9 PRO 29 HG2 -0.33 -0.08 0.17 -0.04 2.03 1.76 1udlA9 PRO 29 HG3 -0.21 0.08 0.11 -0.04 2.03 1.97 1udlA9 PRO 29 HD2 -0.08 0.07 0.24 -0.04 3.68 3.87 1udlA9 PRO 29 HD3 -0.03 0.23 0.23 -0.04 3.65 4.04 1udlA9 ALA 30 H -0.20 0.10 0.01 -0.55 8.40 7.77 1udlA9 ALA 30 HA -0.11 0.02 0.27 -0.75 4.34 3.76 1udlA9 ALA 30 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 1udlA9 PHE 31 H -0.57 -0.06 -0.50 -0.55 8.34 6.65 1udlA9 PHE 31 HA 0.08 0.21 0.89 -0.75 4.62 5.05 1udlA9 PHE 31 HB2 -0.01 -0.04 -0.02 -0.04 3.15 3.04 1udlA9 PHE 31 HB3 0.01 0.16 -0.08 -0.04 3.06 3.11 1udlA9 PHE 31 HD2 0.00 0.10 -0.37 -0.04 7.28 6.97 1udlA9 PHE 31 HE2 0.01 0.01 -0.05 -0.04 7.38 7.30 1udlA9 PHE 31 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 1udlA9 HIS 32 H 0.26 0.19 0.07 -0.55 8.41 8.38 1udlA9 HIS 32 HA 0.13 0.18 0.89 -0.75 4.63 5.08 1udlA9 HIS 32 HB2 0.02 0.07 0.04 -0.04 3.26 3.36 1udlA9 HIS 32 HB3 0.02 -0.02 -0.14 -0.04 3.20 3.01 1udlA9 HIS 32 HD2 0.03 -0.02 0.09 -0.04 6.97 7.03 1udlA9 HIS 32 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.67 1udlA9 PRO 33 HA -0.14 0.01 0.53 -0.51 4.44 4.33 1udlA9 PRO 33 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.25 1udlA9 PRO 33 HB3 -0.04 -0.01 -0.06 -0.04 2.02 1.87 1udlA9 PRO 33 HG2 0.05 0.03 -0.09 -0.04 2.03 1.99 1udlA9 PRO 33 HG3 0.13 -0.01 -0.03 -0.04 2.03 2.09 1udlA9 PRO 33 HD2 0.16 0.13 0.17 -0.04 3.68 4.10 1udlA9 PRO 33 HD3 0.44 0.11 -0.05 -0.04 3.65 4.11 1udlA9 VAL 34 H -0.14 0.62 0.45 -0.55 8.24 8.62 1udlA9 VAL 34 HA -0.10 0.18 0.74 -0.75 4.13 4.19 1udlA9 VAL 34 HB -0.23 -0.06 -0.05 -0.04 2.12 1.74 1udlA9 VAL 34 HG13 -0.16 -0.00 0.00 -0.04 0.97 0.77 1udlA9 VAL 34 HG23 -0.24 -0.01 -0.17 -0.04 0.95 0.49 1udlA9 CYS 35 H -0.11 0.38 0.22 -0.55 8.50 8.44 1udlA9 CYS 35 HA -0.05 0.14 0.35 -0.75 4.58 4.27 1udlA9 CYS 35 HB2 -0.06 -0.11 0.17 -0.04 2.97 2.93 1udlA9 CYS 35 HB3 -0.08 0.27 -0.04 -0.04 2.97 3.08 1udlA9 GLN 36 H -0.03 0.21 0.17 -0.55 8.47 8.27 1udlA9 GLN 36 HA -0.02 0.14 1.18 -0.75 4.36 4.91 1udlA9 GLN 36 HB2 -0.01 0.00 -0.04 -0.04 2.15 2.07 1udlA9 GLN 36 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 1udlA9 GLN 36 HG2 -0.03 0.22 -0.01 -0.04 2.40 2.54 1udlA9 GLN 36 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.25 1udlA9 GLN 36 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 1udlA9 GLN 36 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1udlA9 VAL 37 H -0.02 0.59 0.38 -0.55 8.24 8.63 1udlA9 VAL 37 HA -0.01 -0.03 0.97 -0.75 4.13 4.31 1udlA9 VAL 37 HB 0.05 -0.01 -0.23 -0.04 2.12 1.89 1udlA9 VAL 37 HG13 0.10 0.01 -0.32 -0.04 0.97 0.72 1udlA9 VAL 37 HG23 0.02 -0.02 -0.26 -0.04 0.95 0.65 1udlA9 ILE 38 H -0.04 0.46 0.16 -0.55 8.25 8.28 1udlA9 ILE 38 HA -0.11 0.30 1.03 -0.75 4.18 4.64 1udlA9 ILE 38 HB -0.05 -0.01 -0.04 -0.04 1.89 1.75 1udlA9 ILE 38 HG12 -0.04 0.04 -0.02 -0.04 1.49 1.43 1udlA9 ILE 38 HG13 -0.06 -0.19 0.12 -0.04 1.21 1.04 1udlA9 ILE 38 HG23 -0.06 0.06 -0.14 -0.04 0.93 0.75 1udlA9 ILE 38 HD13 -0.04 0.04 -0.12 -0.04 0.88 0.71 1udlA9 ALA 39 H -0.14 0.21 0.20 -0.55 8.40 8.12 1udlA9 ALA 39 HA -0.11 0.23 0.61 -0.75 4.34 4.32 1udlA9 ALA 39 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1udlA9 MET 40 H -0.13 0.71 0.34 -0.55 8.47 8.84 1udlA9 MET 40 HA -0.31 0.09 0.47 -0.75 4.52 4.03 1udlA9 MET 40 HB2 -0.87 0.01 0.00 -0.04 2.15 1.25 1udlA9 MET 40 HB3 -1.16 -0.00 -0.02 -0.04 2.03 0.81 1udlA9 MET 40 HG2 -0.23 0.00 -0.09 -0.04 2.63 2.26 1udlA9 MET 40 HG3 -0.21 -0.07 -0.36 -0.04 2.56 1.88 1udlA9 MET 40 HE3 -0.07 -0.04 -0.07 -0.04 2.10 1.89 1udlA9 TYR 41 H -0.00 0.21 0.03 -0.55 8.29 7.98 1udlA9 TYR 41 HA 0.04 0.20 0.81 -0.75 4.56 4.86 1udlA9 TYR 41 HB2 0.12 0.01 -0.12 -0.04 3.06 3.02 1udlA9 TYR 41 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1udlA9 TYR 41 HD2 -0.33 0.00 -0.03 -0.04 7.15 6.75 1udlA9 TYR 41 HE2 -0.27 0.08 -0.02 -0.04 6.85 6.60 1udlA9 ASP 42 H 0.16 0.20 0.12 -0.55 8.40 8.34 1udlA9 ASP 42 HA 0.11 -0.12 0.52 -0.75 4.63 4.38 1udlA9 ASP 42 HB2 0.02 0.13 0.08 -0.04 2.71 2.89 1udlA9 ASP 42 HB3 0.06 -0.07 0.20 -0.04 2.70 2.85 1udlA9 TYR 43 H -0.13 0.13 0.23 -0.55 8.29 7.97 1udlA9 TYR 43 HA -0.25 0.05 0.64 -0.75 4.56 4.26 1udlA9 TYR 43 HB2 -0.51 0.05 0.10 -0.04 3.06 2.66 1udlA9 TYR 43 HB3 -2.64 -0.07 0.14 -0.04 2.98 0.37 1udlA9 TYR 43 HD2 -0.55 -0.03 -0.18 -0.04 7.15 6.35 1udlA9 TYR 43 HE2 -0.45 -0.08 -0.01 -0.04 6.85 6.28 1udlA9 ALA 44 H -0.45 0.18 0.13 -0.55 8.40 7.71 1udlA9 ALA 44 HA -0.07 0.12 0.96 -0.75 4.34 4.60 1udlA9 ALA 44 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1udlA9 ALA 45 H 0.08 0.11 -0.10 -0.55 8.40 7.95 1udlA9 ALA 45 HA 0.26 -0.03 0.27 -0.75 4.34 4.09 1udlA9 ALA 45 HB3 0.12 -0.01 -0.43 -0.04 1.41 1.04 1udlA9 ASN 46 H 0.10 0.10 0.21 -0.55 8.53 8.38 1udlA9 ASN 46 HA -0.00 0.15 0.45 -0.75 4.76 4.61 1udlA9 ASN 46 HB2 0.04 -0.06 0.12 -0.04 2.88 2.93 1udlA9 ASN 46 HB3 0.00 0.00 0.13 -0.04 2.79 2.88 1udlA9 ASN 46 HD21 0.04 -0.04 0.06 -0.04 7.03 7.06 1udlA9 ASN 46 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1udlA9 ASN 47 H 0.05 0.07 -0.45 -0.55 8.53 7.65 1udlA9 ASN 47 HA 0.02 0.18 0.44 -0.75 4.76 4.65 1udlA9 ASN 47 HB2 0.01 -0.13 0.07 -0.04 2.88 2.78 1udlA9 ASN 47 HB3 0.01 0.20 0.09 -0.04 2.79 3.04 1udlA9 ASN 47 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 1udlA9 ASN 47 HD22 -0.02 0.06 -0.07 -0.04 7.74 7.68 1udlA9 GLU 48 H 0.02 0.18 0.13 -0.55 8.60 8.38 1udlA9 GLU 48 HA 0.03 0.12 0.37 -0.75 4.29 4.06 1udlA9 GLU 48 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1udlA9 GLU 48 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1udlA9 GLU 48 HG2 0.02 0.02 0.06 -0.04 2.34 2.39 1udlA9 GLU 48 HG3 0.02 0.04 0.07 -0.04 2.34 2.44 1udlA9 ASP 49 H 0.01 -0.08 -0.48 -0.55 8.40 7.31 1udlA9 ASP 49 HA 0.01 0.09 0.39 -0.75 4.63 4.36 1udlA9 ASP 49 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.58 1udlA9 ASP 49 HB3 -0.04 0.03 -0.01 -0.04 2.70 2.65 1udlA9 GLU 50 H 0.05 0.12 -0.19 -0.55 8.60 8.03 1udlA9 GLU 50 HA 0.10 0.05 0.70 -0.75 4.29 4.39 1udlA9 GLU 50 HB2 0.14 -0.14 0.13 -0.04 2.09 2.17 1udlA9 GLU 50 HB3 0.25 0.08 0.20 -0.04 1.99 2.47 1udlA9 GLU 50 HG2 0.21 0.09 0.03 -0.04 2.34 2.63 1udlA9 GLU 50 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.27 1udlA9 LEU 51 H 0.18 0.48 0.28 -0.55 8.37 8.76 1udlA9 LEU 51 HA 0.16 0.27 0.87 -0.75 4.35 4.89 1udlA9 LEU 51 HB2 0.24 -0.21 -0.07 -0.04 1.64 1.56 1udlA9 LEU 51 HB3 0.52 -0.01 -0.15 -0.04 1.64 1.96 1udlA9 LEU 51 HG 0.17 0.09 -0.37 -0.04 1.64 1.49 1udlA9 LEU 51 HD13 0.29 -0.02 -0.28 -0.04 0.93 0.88 1udlA9 LEU 51 HD23 0.28 -0.04 -0.25 -0.04 0.89 0.85 1udlA9 SER 52 H 0.14 0.26 0.11 -0.55 8.46 8.43 1udlA9 SER 52 HA -0.02 0.07 0.90 -0.75 4.49 4.69 1udlA9 SER 52 HB2 0.04 -0.11 0.09 -0.04 3.95 3.93 1udlA9 SER 52 HB3 0.07 0.05 0.14 -0.04 3.93 4.14 1udlA9 PHE 53 H -0.48 0.72 0.34 -0.55 8.34 8.36 1udlA9 PHE 53 HA 0.05 0.16 0.70 -0.75 4.62 4.77 1udlA9 PHE 53 HB2 0.00 -0.06 0.02 -0.04 3.15 3.07 1udlA9 PHE 53 HB3 0.02 0.08 -0.21 -0.04 3.06 2.90 1udlA9 PHE 53 HD2 0.01 -0.03 -0.47 -0.04 7.28 6.75 1udlA9 PHE 53 HE2 -0.12 0.05 -0.08 -0.04 7.38 7.19 1udlA9 PHE 53 HZ -0.46 -0.01 -0.07 -0.04 7.32 6.74 1udlA9 SER 54 H 0.23 0.18 0.09 -0.55 8.46 8.42 1udlA9 SER 54 HA 0.10 0.09 0.95 -0.75 4.49 4.88 1udlA9 SER 54 HB2 0.08 0.05 -0.04 -0.04 3.95 4.00 1udlA9 SER 54 HB3 0.06 0.03 0.00 -0.04 3.93 3.98 1udlA9 LYS 55 H 0.11 0.04 -0.04 -0.55 8.42 7.98 1udlA9 LYS 55 HA 0.10 0.02 -0.04 -0.75 4.32 3.65 1udlA9 LYS 55 HB2 0.08 -0.18 -0.11 -0.04 1.87 1.62 1udlA9 LYS 55 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 1udlA9 LYS 55 HG2 0.00 -0.00 -0.34 -0.04 1.46 1.08 1udlA9 LYS 55 HG3 -0.04 0.20 -0.18 -0.04 1.46 1.40 1udlA9 LYS 55 HD2 0.01 0.11 0.07 -0.04 1.69 1.84 1udlA9 LYS 55 HD3 0.03 -0.09 -0.01 -0.04 1.68 1.57 1udlA9 LYS 55 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1udlA9 LYS 55 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1udlA9 GLY 56 H 0.01 0.28 0.28 -0.55 8.43 8.45 1udlA9 GLY 56 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.82 1udlA9 GLY 56 HA3 0.00 0.12 0.68 -0.51 4.01 4.31 1udlA9 GLN 57 H -0.00 -0.09 0.15 -0.55 8.47 7.98 1udlA9 GLN 57 HA 0.01 0.17 0.72 -0.75 4.36 4.50 1udlA9 GLN 57 HB2 0.13 0.20 0.10 -0.04 2.15 2.54 1udlA9 GLN 57 HB3 -0.10 -0.06 -0.09 -0.04 2.02 1.72 1udlA9 GLN 57 HG2 0.12 0.01 0.01 -0.04 2.40 2.50 1udlA9 GLN 57 HG3 0.02 -0.08 0.09 -0.04 2.39 2.38 1udlA9 GLN 57 HE21 0.07 0.04 0.03 -0.04 6.97 7.07 1udlA9 GLN 57 HE22 0.06 0.03 0.02 -0.04 7.69 7.76 1udlA9 LEU 58 H -0.02 0.13 0.15 -0.55 8.37 8.09 1udlA9 LEU 58 HA -0.05 0.13 0.61 -0.75 4.35 4.29 1udlA9 LEU 58 HB2 -0.01 0.05 0.11 -0.04 1.64 1.75 1udlA9 LEU 58 HB3 -0.00 -0.04 0.25 -0.04 1.64 1.80 1udlA9 LEU 58 HG 0.00 -0.03 0.06 -0.04 1.64 1.64 1udlA9 LEU 58 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.75 1udlA9 LEU 58 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 1udlA9 ILE 59 H -0.10 0.44 0.30 -0.55 8.25 8.34 1udlA9 ILE 59 HA -0.06 0.34 0.91 -0.75 4.18 4.62 1udlA9 ILE 59 HB -0.31 0.07 -0.08 -0.04 1.89 1.53 1udlA9 ILE 59 HG12 -0.36 0.02 -0.34 -0.04 1.49 0.77 1udlA9 ILE 59 HG13 -0.35 -0.04 -0.81 -0.04 1.21 -0.03 1udlA9 ILE 59 HG23 -0.15 -0.05 -0.34 -0.04 0.93 0.35 1udlA9 ILE 59 HD13 -1.44 -0.02 -0.26 -0.04 0.88 -0.89 1udlA9 ASN 60 H 0.01 0.16 0.22 -0.55 8.53 8.38 1udlA9 ASN 60 HA -0.01 0.14 1.21 -0.75 4.76 5.35 1udlA9 ASN 60 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 1udlA9 ASN 60 HB3 -0.00 -0.05 0.18 -0.04 2.79 2.88 1udlA9 ASN 60 HD21 -0.01 -0.10 0.05 -0.04 7.03 6.94 1udlA9 ASN 60 HD22 -0.00 -0.08 -0.44 -0.04 7.74 7.18 1udlA9 VAL 61 H -0.00 0.16 0.11 -0.55 8.24 7.96 1udlA9 VAL 61 HA 0.07 0.24 0.41 -0.75 4.13 4.10 1udlA9 VAL 61 HB -0.22 -0.03 0.03 -0.04 2.12 1.86 1udlA9 VAL 61 HG13 -0.40 -0.01 -0.18 -0.04 0.97 0.35 1udlA9 VAL 61 HG23 0.13 0.01 -0.17 -0.04 0.95 0.88 1udlA9 MET 62 H -0.07 0.61 0.46 -0.55 8.47 8.93 1udlA9 MET 62 HA -0.18 -0.01 1.08 -0.75 4.52 4.65 1udlA9 MET 62 HB2 -0.17 0.00 0.03 -0.04 2.15 1.97 1udlA9 MET 62 HB3 -0.21 0.04 0.00 -0.04 2.03 1.82 1udlA9 MET 62 HG2 -0.13 0.03 -0.36 -0.04 2.63 2.12 1udlA9 MET 62 HG3 -0.16 0.05 0.02 -0.04 2.56 2.43 1udlA9 MET 62 HE3 -0.48 0.00 -0.09 -0.04 2.10 1.48 1udlA9 ASN 63 H -0.10 0.14 0.23 -0.55 8.53 8.26 1udlA9 ASN 63 HA -0.39 0.24 0.96 -0.75 4.76 4.82 1udlA9 ASN 63 HB2 -0.18 0.05 -0.04 -0.04 2.88 2.67 1udlA9 ASN 63 HB3 -0.07 -0.02 0.23 -0.04 2.79 2.89 1udlA9 ASN 63 HD21 -1.80 0.03 -0.02 -0.04 7.03 5.21 1udlA9 ASN 63 HD22 -3.63 -0.04 -0.06 -0.04 7.74 3.96 1udlA9 LYS 64 H -0.38 0.30 -0.07 -0.55 8.42 7.72 1udlA9 LYS 64 HA 0.11 0.27 0.97 -0.75 4.32 4.91 1udlA9 LYS 64 HB2 -1.04 0.11 0.06 -0.04 1.87 0.97 1udlA9 LYS 64 HB3 -1.02 -0.10 -0.07 -0.04 1.79 0.56 1udlA9 LYS 64 HG2 -0.43 -0.02 -0.10 -0.04 1.46 0.87 1udlA9 LYS 64 HG3 -0.31 0.06 -0.13 -0.04 1.46 1.04 1udlA9 LYS 64 HD2 -1.03 -0.06 -0.10 -0.04 1.69 0.46 1udlA9 LYS 64 HD3 -0.43 0.05 -0.09 -0.04 1.68 1.17 1udlA9 LYS 64 HE2 -0.18 0.03 -0.07 -0.04 2.99 2.73 1udlA9 LYS 64 HE3 -0.78 0.01 -0.07 -0.04 2.99 2.12 1udlA9 ASP 65 H -0.84 0.11 -0.33 -0.55 8.40 6.79 1udlA9 ASP 65 HA -0.18 0.08 0.31 -0.75 4.63 4.09 1udlA9 ASP 65 HB2 -0.76 -0.01 0.07 -0.04 2.71 1.97 1udlA9 ASP 65 HB3 -0.26 -0.05 -0.05 -0.04 2.70 2.30 1udlA9 ASP 66 H 0.27 0.08 -0.55 -0.55 8.40 7.65 1udlA9 ASP 66 HA 0.25 0.28 0.95 -0.75 4.63 5.35 1udlA9 ASP 66 HB2 0.66 0.08 0.14 -0.04 2.71 3.55 1udlA9 ASP 66 HB3 0.33 -0.02 0.05 -0.04 2.70 3.01 1udlA9 PRO 67 HA 0.52 0.12 0.34 -0.51 4.44 4.91 1udlA9 PRO 67 HB2 0.14 0.02 0.08 -0.04 2.28 2.47 1udlA9 PRO 67 HB3 0.22 0.05 0.10 -0.04 2.02 2.34 1udlA9 PRO 67 HG2 0.13 0.01 0.00 -0.04 2.03 2.14 1udlA9 PRO 67 HG3 0.13 0.07 0.07 -0.04 2.03 2.26 1udlA9 PRO 67 HD2 0.19 0.06 0.24 -0.04 3.68 4.12 1udlA9 PRO 67 HD3 0.18 0.27 0.17 -0.04 3.65 4.22 1udlA9 ASP 68 H 0.24 -0.03 -0.81 -0.55 8.40 7.24 1udlA9 ASP 68 HA 0.00 0.19 0.80 -0.75 4.63 4.87 1udlA9 ASP 68 HB2 0.36 0.02 0.02 -0.04 2.71 3.06 1udlA9 ASP 68 HB3 0.23 0.01 0.05 -0.04 2.70 2.95 1udlA9 TRP 69 H 0.39 0.15 0.02 -0.55 7.97 7.99 1udlA9 TRP 69 HA -0.05 -0.07 1.07 -0.75 4.62 4.82 1udlA9 TRP 69 HB2 -0.00 -0.04 0.03 -0.04 3.23 3.18 1udlA9 TRP 69 HB3 -0.07 0.10 -0.08 -0.04 3.23 3.13 1udlA9 TRP 69 HD1 0.00 -0.10 -0.38 -0.04 7.22 6.70 1udlA9 TRP 69 HE1 0.02 0.02 -0.05 -0.04 10.20 10.14 1udlA9 TRP 69 HE3 -0.13 0.06 -0.21 -0.04 7.59 7.27 1udlA9 TRP 69 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.44 1udlA9 TRP 69 HZ3 -0.05 0.15 -0.70 -0.04 7.13 6.48 1udlA9 TRP 69 HH2 0.13 0.00 -0.03 -0.04 7.19 7.25 1udlA9 TRP 70 H 0.19 0.54 0.26 -0.55 7.97 8.41 1udlA9 TRP 70 HA 0.35 0.25 1.02 -0.75 4.62 5.49 1udlA9 TRP 70 HB2 0.35 0.01 -0.14 -0.04 3.23 3.40 1udlA9 TRP 70 HB3 0.17 -0.10 -0.07 -0.04 3.23 3.19 1udlA9 TRP 70 HD1 0.22 0.32 -0.14 -0.04 7.22 7.58 1udlA9 TRP 70 HE1 0.09 0.06 -0.14 -0.04 10.20 10.17 1udlA9 TRP 70 HE3 0.13 -0.07 -0.16 -0.04 7.59 7.45 1udlA9 TRP 70 HZ2 0.04 0.02 -0.03 -0.04 7.44 7.44 1udlA9 TRP 70 HZ3 0.02 -0.04 -0.11 -0.04 7.13 6.95 1udlA9 TRP 70 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16 1udlA9 GLN 71 H 0.26 0.16 0.11 -0.55 8.47 8.46 1udlA9 GLN 71 HA -0.41 0.23 1.06 -0.75 4.36 4.48 1udlA9 GLN 71 HB2 0.37 0.07 0.05 -0.04 2.15 2.59 1udlA9 GLN 71 HB3 0.21 -0.18 0.26 -0.04 2.02 2.28 1udlA9 GLN 71 HG2 -0.00 -0.06 -0.15 -0.04 2.40 2.14 1udlA9 GLN 71 HG3 -0.03 0.32 0.20 -0.04 2.39 2.83 1udlA9 GLN 71 HE21 0.00 0.09 0.04 -0.04 6.97 7.06 1udlA9 GLN 71 HE22 0.04 -0.30 0.10 -0.04 7.69 7.49 1udlA9 GLY 72 H -0.22 0.27 0.10 -0.55 8.43 8.03 1udlA9 GLY 72 HA2 0.06 0.44 0.81 -0.51 4.01 4.80 1udlA9 GLY 72 HA3 0.35 -0.07 0.02 -0.51 4.01 3.79 1udlA9 GLU 73 H 0.03 0.04 0.26 -0.55 8.60 8.38 1udlA9 GLU 73 HA 0.03 0.44 1.14 -0.75 4.29 5.15 1udlA9 GLU 73 HB2 -0.01 -0.02 -0.03 -0.04 2.09 1.98 1udlA9 GLU 73 HB3 -0.11 0.02 -0.08 -0.04 1.99 1.78 1udlA9 GLU 73 HG2 -0.04 -0.02 0.18 -0.04 2.34 2.42 1udlA9 GLU 73 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 1udlA9 ILE 74 H 0.05 0.77 0.19 -0.55 8.25 8.70 1udlA9 ILE 74 HA 0.02 0.29 1.01 -0.75 4.18 4.75 1udlA9 ILE 74 HB 0.08 0.00 0.10 -0.04 1.89 2.03 1udlA9 ILE 74 HG12 -0.06 0.33 -0.25 -0.04 1.49 1.47 1udlA9 ILE 74 HG13 0.06 -0.15 -0.61 -0.04 1.21 0.46 1udlA9 ILE 74 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.92 1udlA9 ILE 74 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.56 1udlA9 ASN 75 H 0.03 0.20 0.11 -0.55 8.53 8.33 1udlA9 ASN 75 HA 0.03 0.04 0.36 -0.75 4.76 4.44 1udlA9 ASN 75 HB2 0.04 0.19 -0.24 -0.04 2.88 2.82 1udlA9 ASN 75 HB3 0.03 0.03 0.31 -0.04 2.79 3.12 1udlA9 ASN 75 HD21 0.03 -0.10 -0.05 -0.04 7.03 6.87 1udlA9 ASN 75 HD22 0.02 0.02 0.03 -0.04 7.74 7.78 1udlA9 GLY 76 H 0.05 0.06 -0.07 -0.55 8.43 7.92 1udlA9 GLY 76 HA2 0.06 0.00 0.26 -0.51 4.01 3.83 1udlA9 GLY 76 HA3 0.04 0.13 0.45 -0.51 4.01 4.13 1udlA9 VAL 77 H 0.04 0.02 -0.95 -0.55 8.24 6.80 1udlA9 VAL 77 HA 0.03 0.20 0.83 -0.75 4.13 4.44 1udlA9 VAL 77 HB 0.05 0.14 0.03 -0.04 2.12 2.30 1udlA9 VAL 77 HG13 0.08 -0.12 -0.06 -0.04 0.97 0.82 1udlA9 VAL 77 HG23 0.04 -0.02 0.08 -0.04 0.95 1.02 1udlA9 THR 78 H 0.03 0.26 0.21 -0.55 8.28 8.23 1udlA9 THR 78 HA 0.03 0.24 1.05 -0.75 4.39 4.95 1udlA9 THR 78 HB -0.01 0.01 0.05 -0.04 4.32 4.34 1udlA9 THR 78 HG23 -0.05 -0.01 -0.28 -0.04 1.22 0.84 1udlA9 GLY 79 H 0.03 0.29 0.22 -0.55 8.43 8.43 1udlA9 GLY 79 HA2 0.03 0.27 0.46 -0.51 4.01 4.26 1udlA9 GLY 79 HA3 0.09 -0.02 0.19 -0.51 4.01 3.76 1udlA9 LEU 80 H 0.08 0.11 0.20 -0.55 8.37 8.22 1udlA9 LEU 80 HA -0.16 0.21 1.00 -0.75 4.35 4.65 1udlA9 LEU 80 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 1udlA9 LEU 80 HB3 0.07 -0.00 -0.02 -0.04 1.64 1.64 1udlA9 LEU 80 HG -0.10 0.03 -0.33 -0.04 1.64 1.20 1udlA9 LEU 80 HD13 -0.27 0.01 -0.06 -0.04 0.93 0.57 1udlA9 LEU 80 HD23 -0.26 0.02 -0.02 -0.04 0.89 0.59 1udlA9 PHE 81 H -0.18 0.53 0.29 -0.55 8.34 8.42 1udlA9 PHE 81 HA -0.45 0.11 0.65 -0.75 4.62 4.18 1udlA9 PHE 81 HB2 -0.45 0.04 0.03 -0.04 3.15 2.74 1udlA9 PHE 81 HB3 -0.26 0.09 -0.10 -0.04 3.06 2.75 1udlA9 PHE 81 HD2 -0.03 0.04 -0.46 -0.04 7.28 6.79 1udlA9 PHE 81 HE2 0.10 -0.03 -0.33 -0.04 7.38 7.08 1udlA9 PHE 81 HZ 0.03 -0.07 -0.49 -0.04 7.32 6.75 1udlA9 PRO 82 HA -1.60 0.19 0.71 -0.51 4.44 3.23 1udlA9 PRO 82 HB2 -0.36 -0.12 0.10 -0.04 2.28 1.86 1udlA9 PRO 82 HB3 -1.17 0.11 0.17 -0.04 2.02 1.08 1udlA9 PRO 82 HG2 -0.13 -0.07 0.13 -0.04 2.03 1.92 1udlA9 PRO 82 HG3 -0.40 0.11 0.10 -0.04 2.03 1.79 1udlA9 PRO 82 HD2 -0.74 0.11 0.25 -0.04 3.68 3.27 1udlA9 PRO 82 HD3 -1.45 0.17 0.19 -0.04 3.65 2.52 1udlA9 SER 83 H -0.59 0.79 0.18 -0.55 8.46 8.29 1udlA9 SER 83 HA -0.77 0.05 0.40 -0.75 4.49 3.41 1udlA9 SER 83 HB2 -3.28 0.01 0.03 -0.04 3.95 0.67 1udlA9 SER 83 HB3 -2.95 -0.05 -0.27 -0.04 3.93 0.63 1udlA9 ASN 84 H -0.27 -0.02 -0.73 -0.55 8.53 6.97 1udlA9 ASN 84 HA -0.17 0.28 0.83 -0.75 4.76 4.95 1udlA9 ASN 84 HB2 -0.05 0.01 0.05 -0.04 2.88 2.85 1udlA9 ASN 84 HB3 -0.10 0.06 0.05 -0.04 2.79 2.76 1udlA9 ASN 84 HD21 0.20 0.02 -0.14 -0.04 7.03 7.08 1udlA9 ASN 84 HD22 0.13 -0.01 -0.00 -0.04 7.74 7.82 1udlA9 TYR 85 H 0.05 0.29 -0.16 -0.55 8.29 7.92 1udlA9 TYR 85 HA 0.18 0.19 0.74 -0.75 4.56 4.91 1udlA9 TYR 85 HB2 0.05 0.11 0.10 -0.04 3.06 3.28 1udlA9 TYR 85 HB3 0.26 -0.05 0.14 -0.04 2.98 3.29 1udlA9 TYR 85 HD2 0.18 -0.05 -0.07 -0.04 7.15 7.16 1udlA9 TYR 85 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.70 1udlA9 VAL 86 H -0.07 0.19 -0.48 -0.55 8.24 7.34 1udlA9 VAL 86 HA -0.10 0.22 0.92 -0.75 4.13 4.42 1udlA9 VAL 86 HB -0.04 -0.06 -0.24 -0.04 2.12 1.74 1udlA9 VAL 86 HG13 -0.42 -0.03 -0.43 -0.04 0.97 0.05 1udlA9 VAL 86 HG23 0.21 0.02 -0.16 -0.04 0.95 0.98 1udlA9 LYS 87 H -0.06 0.75 0.24 -0.55 8.42 8.79 1udlA9 LYS 87 HA 0.02 0.18 0.95 -0.75 4.32 4.72 1udlA9 LYS 87 HB2 -0.07 0.02 -0.10 -0.04 1.87 1.67 1udlA9 LYS 87 HB3 -0.07 0.01 0.03 -0.04 1.79 1.73 1udlA9 LYS 87 HG2 -0.02 0.12 -0.28 -0.04 1.46 1.25 1udlA9 LYS 87 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1udlA9 LYS 87 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1udlA9 LYS 87 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.52 1udlA9 LYS 87 HE2 -0.06 -0.03 -0.07 -0.04 2.99 2.79 1udlA9 LYS 87 HE3 -0.03 0.06 -0.07 -0.04 2.99 2.91 1udlA9 MET 88 H 0.08 0.19 0.09 -0.55 8.47 8.28 1udlA9 MET 88 HA 0.04 -0.04 0.40 -0.75 4.52 4.17 1udlA9 MET 88 HB2 0.04 0.04 0.14 -0.04 2.15 2.33 1udlA9 MET 88 HB3 0.02 -0.02 0.03 -0.04 2.03 2.02 1udlA9 MET 88 HG2 0.13 -0.01 0.06 -0.04 2.63 2.76 1udlA9 MET 88 HG3 0.07 0.05 0.05 -0.04 2.56 2.68 1udlA9 MET 88 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.97 1udlA9 THR 89 H -0.00 0.22 0.42 -0.55 8.28 8.38 1udlA9 THR 89 HA -0.02 0.09 0.38 -0.75 4.39 4.09 1udlA9 THR 89 HB -0.02 -0.01 -0.01 -0.04 4.32 4.24 1udlA9 THR 89 HG23 -0.03 -0.05 -0.18 -0.04 1.22 0.92 1udlA9 THR 90 H -0.01 0.03 -0.18 -0.55 8.28 7.57 1udlA9 THR 90 HA -0.01 -0.00 0.26 -0.75 4.39 3.89 1udlA9 THR 90 HB -0.00 0.19 0.12 -0.04 4.32 4.58 1udlA9 THR 90 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 1udlA9 ASP 91 H -0.01 -0.03 -0.18 -0.55 8.40 7.63 1udlA9 ASP 91 HA -0.01 0.21 0.74 -0.75 4.63 4.82 1udlA9 ASP 91 HB2 -0.01 0.08 -0.07 -0.04 2.71 2.67 1udlA9 ASP 91 HB3 -0.01 -0.07 -0.06 -0.04 2.70 2.52 1udlA9 SER 92 H -0.01 0.14 0.11 -0.55 8.46 8.15 1udlA9 SER 92 HA -0.01 0.10 0.56 -0.75 4.49 4.39 1udlA9 SER 92 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 1udlA9 SER 92 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.06 1udlA9 SER 93 H -0.01 0.34 0.27 -0.55 8.46 8.52 1udlA9 SER 93 HA -0.00 0.09 0.59 -0.75 4.49 4.41 1udlA9 SER 93 HB2 -0.00 0.07 -0.18 -0.04 3.95 3.79 1udlA9 SER 93 HB3 -0.01 0.02 -0.12 -0.04 3.93 3.78 1udlA9 GLY 94 H -0.00 0.10 -0.03 -0.55 8.43 7.96 1udlA9 GLY 94 HA2 -0.00 0.12 0.46 -0.51 4.01 4.08 1udlA9 GLY 94 HA3 -0.01 0.04 0.37 -0.51 4.01 3.91 1udlA9 PRO 95 HA -0.00 0.03 0.47 -0.51 4.44 4.42 1udlA9 PRO 95 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 1udlA9 PRO 95 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1udlA9 PRO 95 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 1udlA9 PRO 95 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1udlA9 PRO 95 HD2 -0.00 0.17 0.14 -0.04 3.68 3.95 1udlA9 PRO 95 HD3 -0.00 0.06 0.08 -0.04 3.65 3.74 1udlA9 SER 96 H -0.01 0.12 0.10 -0.55 8.46 8.13 1udlA9 SER 96 HA -0.01 0.25 0.83 -0.75 4.49 4.81 1udlA9 SER 96 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.04 1udlA9 SER 96 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.93 1udlA9 SER 97 H -0.01 0.20 -0.23 -0.55 8.46 7.87 1udlA9 SER 97 HA -0.02 0.16 0.94 -0.75 4.49 4.82 1udlA9 SER 97 HB2 -0.02 0.04 0.00 -0.04 3.95 3.93 1udlA9 SER 97 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.82 1udlA9 GLY 98 H -0.02 0.20 0.02 -0.55 8.43 8.08 1udlA9 GLY 98 HA2 -0.03 0.05 0.12 -0.51 4.01 3.64 1udlA9 GLY 98 HA3 -0.03 0.23 0.50 -0.51 4.01 4.21