============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -7.060 -0.874 -5.432 -99.200 -91.000 TYR 18 0.840 5.653 4.508 -4.423 -99.200 -91.000 PHE 28 1.000 4.874 2.186 -0.758 -99.200 -91.000 TRP 41 1.040 -2.042 -1.247 2.454 -99.200 -91.000 TRP6 41 1.020 -0.820 0.195 1.043 -99.200 -91.000 TYR 42 0.840 -2.252 -9.437 1.269 -99.200 -91.000 TYR 54 0.840 4.993 -2.689 7.425 -99.200 -91.000 PHE 56 1.000 -1.391 -0.986 7.568 -99.200 -91.000 HIS 58 0.900 -10.987 4.467 6.374 -99.200 -91.000 PHE 66 1.000 2.978 7.950 5.413 -99.200 -91.000 TYR 78 0.840 6.579 -3.133 0.077 -99.200 -91.000 TYR 79 0.840 0.256 -8.739 -3.144 -99.200 -91.000 PHE 92 1.000 13.929 0.058 -7.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuvA9 GLY 1 HA2 0.01 -0.07 0.19 -0.51 4.01 3.63 2yuvA9 GLY 1 HA3 0.01 -0.04 0.12 -0.51 4.01 3.60 2yuvA9 SER 2 H 0.01 0.14 0.08 -0.55 8.46 8.15 2yuvA9 SER 2 HA 0.02 0.21 0.91 -0.75 4.49 4.87 2yuvA9 SER 2 HB2 0.02 0.06 -0.12 -0.04 3.95 3.87 2yuvA9 SER 2 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 2yuvA9 SER 3 H 0.02 0.27 0.05 -0.55 8.46 8.26 2yuvA9 SER 3 HA 0.02 0.14 0.96 -0.75 4.49 4.85 2yuvA9 SER 3 HB2 0.02 0.01 -0.08 -0.04 3.95 3.86 2yuvA9 SER 3 HB3 0.02 0.02 0.19 -0.04 3.93 4.13 2yuvA9 GLY 4 H 0.01 0.23 -0.05 -0.55 8.43 8.08 2yuvA9 GLY 4 HA2 0.01 -0.05 0.32 -0.51 4.01 3.79 2yuvA9 GLY 4 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 2yuvA9 SER 5 H 0.01 -0.07 0.08 -0.55 8.46 7.93 2yuvA9 SER 5 HA 0.01 0.27 0.86 -0.75 4.49 4.87 2yuvA9 SER 5 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 2yuvA9 SER 5 HB3 0.00 0.05 0.00 -0.04 3.93 3.94 2yuvA9 SER 6 H 0.01 -0.12 0.16 -0.55 8.46 7.96 2yuvA9 SER 6 HA 0.00 0.28 0.95 -0.75 4.49 4.97 2yuvA9 SER 6 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 2yuvA9 SER 6 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2yuvA9 GLY 7 H 0.01 0.01 0.13 -0.55 8.43 8.03 2yuvA9 GLY 7 HA2 0.00 0.21 0.94 -0.51 4.01 4.66 2yuvA9 GLY 7 HA3 0.01 0.05 0.34 -0.51 4.01 3.91 2yuvA9 ALA 8 H 0.00 0.28 -0.08 -0.55 8.40 8.05 2yuvA9 ALA 8 HA 0.04 0.02 0.52 -0.75 4.34 4.17 2yuvA9 ALA 8 HB3 0.02 0.07 -0.05 -0.04 1.41 1.41 2yuvA9 ALA 9 H 0.03 0.09 0.15 -0.55 8.40 8.12 2yuvA9 ALA 9 HA -0.09 0.22 0.92 -0.75 4.34 4.64 2yuvA9 ALA 9 HB3 -0.20 -0.00 0.11 -0.04 1.41 1.27 2yuvA9 PHE 10 H 0.12 -0.03 0.10 -0.55 8.34 7.98 2yuvA9 PHE 10 HA -0.00 0.26 0.90 -0.75 4.62 5.02 2yuvA9 PHE 10 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 2yuvA9 PHE 10 HB3 -0.01 0.01 -0.16 -0.04 3.06 2.86 2yuvA9 PHE 10 HD2 -0.03 0.06 -0.08 -0.04 7.28 7.19 2yuvA9 PHE 10 HE2 -0.09 0.08 -0.17 -0.04 7.38 7.16 2yuvA9 PHE 10 HZ -0.15 -0.05 -0.53 -0.04 7.32 6.55 2yuvA9 ALA 11 H 0.11 0.24 -0.14 -0.55 8.40 8.06 2yuvA9 ALA 11 HA 0.06 0.13 0.43 -0.75 4.34 4.21 2yuvA9 ALA 11 HB3 0.05 0.00 -0.12 -0.04 1.41 1.31 2yuvA9 LYS 12 H 0.15 0.08 -0.13 -0.55 8.42 7.96 2yuvA9 LYS 12 HA 0.06 0.17 0.71 -0.75 4.32 4.51 2yuvA9 LYS 12 HB2 0.07 0.06 -0.21 -0.04 1.87 1.75 2yuvA9 LYS 12 HB3 0.09 -0.13 0.11 -0.04 1.79 1.81 2yuvA9 LYS 12 HG2 0.06 -0.05 -0.03 -0.04 1.46 1.39 2yuvA9 LYS 12 HG3 0.06 0.23 -0.11 -0.04 1.46 1.60 2yuvA9 LYS 12 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 2yuvA9 LYS 12 HD3 0.04 0.08 0.15 -0.04 1.68 1.91 2yuvA9 LYS 12 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.92 2yuvA9 LYS 12 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 2yuvA9 ILE 13 H 0.03 0.16 0.04 -0.55 8.25 7.93 2yuvA9 ILE 13 HA -0.12 0.03 0.54 -0.75 4.18 3.87 2yuvA9 ILE 13 HB -0.11 -0.06 0.16 -0.04 1.89 1.84 2yuvA9 ILE 13 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 2yuvA9 ILE 13 HG13 0.01 0.13 -0.22 -0.04 1.21 1.09 2yuvA9 ILE 13 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.77 2yuvA9 ILE 13 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 2yuvA9 LEU 14 H -0.07 0.00 0.11 -0.55 8.37 7.87 2yuvA9 LEU 14 HA 0.17 0.17 0.58 -0.75 4.35 4.51 2yuvA9 LEU 14 HB2 0.09 0.06 -0.04 -0.04 1.64 1.70 2yuvA9 LEU 14 HB3 0.38 -0.05 0.13 -0.04 1.64 2.06 2yuvA9 LEU 14 HG 0.08 0.13 -0.11 -0.04 1.64 1.70 2yuvA9 LEU 14 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.54 2yuvA9 LEU 14 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.84 2yuvA9 ASP 15 H 0.34 0.06 0.17 -0.55 8.40 8.42 2yuvA9 ASP 15 HA 0.03 0.14 0.49 -0.75 4.63 4.54 2yuvA9 ASP 15 HB2 -0.55 -0.03 0.17 -0.04 2.71 2.26 2yuvA9 ASP 15 HB3 -0.18 0.01 0.17 -0.04 2.70 2.66 2yuvA9 PRO 16 HA 0.08 0.13 0.50 -0.51 4.44 4.64 2yuvA9 PRO 16 HB2 0.06 0.01 0.08 -0.04 2.28 2.39 2yuvA9 PRO 16 HB3 0.04 0.03 0.16 -0.04 2.02 2.22 2yuvA9 PRO 16 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2yuvA9 PRO 16 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2yuvA9 PRO 16 HD2 -0.02 0.10 0.28 -0.04 3.68 4.00 2yuvA9 PRO 16 HD3 0.02 0.17 0.24 -0.04 3.65 4.03 2yuvA9 ALA 17 H 0.08 0.13 -0.39 -0.55 8.40 7.66 2yuvA9 ALA 17 HA 0.29 0.02 0.55 -0.75 4.34 4.44 2yuvA9 ALA 17 HB3 0.27 -0.01 -0.12 -0.04 1.41 1.51 2yuvA9 TYR 18 H 0.42 0.57 0.33 -0.55 8.29 9.06 2yuvA9 TYR 18 HA 0.11 0.20 1.01 -0.75 4.56 5.12 2yuvA9 TYR 18 HB2 0.20 0.06 0.16 -0.04 3.06 3.44 2yuvA9 TYR 18 HB3 0.02 -0.06 0.10 -0.04 2.98 2.99 2yuvA9 TYR 18 HD2 0.00 -0.06 -0.10 -0.04 7.15 6.96 2yuvA9 TYR 18 HE2 0.05 0.12 0.10 -0.04 6.85 7.08 2yuvA9 GLN 19 H 0.15 0.24 0.19 -0.55 8.47 8.50 2yuvA9 GLN 19 HA 0.21 0.31 0.87 -0.75 4.36 5.00 2yuvA9 GLN 19 HB2 0.06 -0.03 0.07 -0.04 2.15 2.20 2yuvA9 GLN 19 HB3 0.08 0.03 0.05 -0.04 2.02 2.13 2yuvA9 GLN 19 HG2 0.14 0.04 0.04 -0.04 2.40 2.57 2yuvA9 GLN 19 HG3 0.18 -0.05 -0.82 -0.04 2.39 1.66 2yuvA9 GLN 19 HE21 0.02 0.01 -0.17 -0.04 6.97 6.80 2yuvA9 GLN 19 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 2yuvA9 VAL 20 H 0.11 0.55 0.26 -0.55 8.24 8.61 2yuvA9 VAL 20 HA 0.03 0.19 0.85 -0.75 4.13 4.44 2yuvA9 VAL 20 HB 0.01 -0.02 -0.24 -0.04 2.12 1.83 2yuvA9 VAL 20 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 2yuvA9 VAL 20 HG23 -0.01 0.07 -0.09 -0.04 0.95 0.88 2yuvA9 ASP 21 H 0.01 0.13 0.16 -0.55 8.40 8.16 2yuvA9 ASP 21 HA 0.02 0.04 0.64 -0.75 4.63 4.57 2yuvA9 ASP 21 HB2 0.01 0.11 0.01 -0.04 2.71 2.80 2yuvA9 ASP 21 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 2yuvA9 LYS 22 H 0.02 0.05 0.07 -0.55 8.42 8.01 2yuvA9 LYS 22 HA 0.02 0.18 0.37 -0.75 4.32 4.14 2yuvA9 LYS 22 HB2 0.02 0.14 -0.06 -0.04 1.87 1.93 2yuvA9 LYS 22 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.67 2yuvA9 LYS 22 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2yuvA9 LYS 22 HG3 0.02 -0.07 0.17 -0.04 1.46 1.53 2yuvA9 LYS 22 HD2 0.01 0.40 -0.00 -0.04 1.69 2.06 2yuvA9 LYS 22 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.49 2yuvA9 LYS 22 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2yuvA9 LYS 22 HE3 0.01 -0.07 0.05 -0.04 2.99 2.95 2yuvA9 GLY 23 H 0.01 0.43 0.16 -0.55 8.43 8.48 2yuvA9 GLY 23 HA2 -0.01 -0.15 0.06 -0.51 4.01 3.41 2yuvA9 GLY 23 HA3 -0.00 -0.00 0.30 -0.51 4.01 3.79 2yuvA9 GLY 24 H -0.00 0.21 -0.51 -0.55 8.43 7.58 2yuvA9 GLY 24 HA2 -0.02 0.14 0.78 -0.51 4.01 4.40 2yuvA9 GLY 24 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2yuvA9 ARG 25 H -0.02 0.18 0.17 -0.55 8.46 8.23 2yuvA9 ARG 25 HA -0.05 0.45 0.89 -0.75 4.34 4.88 2yuvA9 ARG 25 HB2 -0.05 -0.03 -0.18 -0.04 1.90 1.59 2yuvA9 ARG 25 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 2yuvA9 ARG 25 HG2 0.03 0.08 -0.11 -0.04 1.67 1.64 2yuvA9 ARG 25 HG3 -0.05 0.01 -0.27 -0.04 1.67 1.31 2yuvA9 ARG 25 HD2 -0.16 -0.02 -0.07 -0.04 3.22 2.92 2yuvA9 ARG 25 HD3 -0.15 -0.01 -0.10 -0.04 3.22 2.92 2yuvA9 VAL 26 H -0.09 0.35 0.21 -0.55 8.24 8.17 2yuvA9 VAL 26 HA -0.13 0.16 0.73 -0.75 4.13 4.14 2yuvA9 VAL 26 HB -0.65 0.01 0.05 -0.04 2.12 1.48 2yuvA9 VAL 26 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.66 2yuvA9 VAL 26 HG23 -0.29 -0.01 -0.06 -0.04 0.95 0.56 2yuvA9 ARG 27 H -0.43 0.17 0.18 -0.55 8.46 7.83 2yuvA9 ARG 27 HA -0.56 0.24 1.00 -0.75 4.34 4.26 2yuvA9 ARG 27 HB2 0.10 0.05 -0.09 -0.04 1.90 1.92 2yuvA9 ARG 27 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.82 2yuvA9 ARG 27 HG2 -0.12 -0.04 -0.24 -0.04 1.67 1.23 2yuvA9 ARG 27 HG3 -0.23 0.02 -0.02 -0.04 1.67 1.39 2yuvA9 ARG 27 HD2 0.11 0.00 -0.06 -0.04 3.22 3.23 2yuvA9 ARG 27 HD3 0.17 0.01 -0.04 -0.04 3.22 3.33 2yuvA9 PHE 28 H -0.62 0.41 0.21 -0.55 8.34 7.79 2yuvA9 PHE 28 HA -0.06 0.12 0.88 -0.75 4.62 4.80 2yuvA9 PHE 28 HB2 -0.47 0.06 0.11 -0.04 3.15 2.81 2yuvA9 PHE 28 HB3 0.30 -0.01 -0.05 -0.04 3.06 3.26 2yuvA9 PHE 28 HD2 -0.55 0.01 -0.08 -0.04 7.28 6.61 2yuvA9 PHE 28 HE2 -1.41 -0.00 -0.13 -0.04 7.38 5.80 2yuvA9 PHE 28 HZ -0.52 -0.03 -0.15 -0.04 7.32 6.57 2yuvA9 VAL 29 H 0.22 0.22 0.11 -0.55 8.24 8.25 2yuvA9 VAL 29 HA 0.21 0.36 1.11 -0.75 4.13 5.04 2yuvA9 VAL 29 HB 0.03 -0.04 -0.09 -0.04 2.12 1.98 2yuvA9 VAL 29 HG13 0.09 -0.00 -0.01 -0.04 0.97 1.01 2yuvA9 VAL 29 HG23 0.11 0.02 -0.21 -0.04 0.95 0.84 2yuvA9 VAL 30 H 0.27 0.64 0.28 -0.55 8.24 8.89 2yuvA9 VAL 30 HA 0.13 0.31 0.93 -0.75 4.13 4.74 2yuvA9 VAL 30 HB 0.14 0.05 0.05 -0.04 2.12 2.32 2yuvA9 VAL 30 HG13 -0.11 -0.02 -0.32 -0.04 0.97 0.48 2yuvA9 VAL 30 HG23 0.14 0.03 -0.07 -0.04 0.95 1.00 2yuvA9 GLU 31 H 0.17 0.40 0.27 -0.55 8.60 8.89 2yuvA9 GLU 31 HA 0.12 0.33 1.04 -0.75 4.29 5.03 2yuvA9 GLU 31 HB2 0.11 -0.05 0.11 -0.04 2.09 2.22 2yuvA9 GLU 31 HB3 0.08 -0.00 0.01 -0.04 1.99 2.04 2yuvA9 GLU 31 HG2 0.08 0.12 0.04 -0.04 2.34 2.54 2yuvA9 GLU 31 HG3 0.10 -0.04 -0.17 -0.04 2.34 2.19 2yuvA9 LEU 32 H 0.06 0.55 0.20 -0.55 8.37 8.63 2yuvA9 LEU 32 HA -0.09 0.15 1.06 -0.75 4.35 4.72 2yuvA9 LEU 32 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.55 2yuvA9 LEU 32 HB3 -0.13 0.05 0.01 -0.04 1.64 1.53 2yuvA9 LEU 32 HG 0.05 -0.12 -0.66 -0.04 1.64 0.87 2yuvA9 LEU 32 HD13 0.02 0.02 -0.23 -0.04 0.93 0.69 2yuvA9 LEU 32 HD23 -0.24 0.00 -0.26 -0.04 0.89 0.35 2yuvA9 ALA 33 H -0.06 0.54 0.15 -0.55 8.40 8.49 2yuvA9 ALA 33 HA 0.00 0.03 0.30 -0.75 4.34 3.92 2yuvA9 ALA 33 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.33 2yuvA9 ASP 34 H -0.05 0.10 -0.44 -0.55 8.40 7.46 2yuvA9 ASP 34 HA -0.00 0.24 0.76 -0.75 4.63 4.87 2yuvA9 ASP 34 HB2 -0.02 0.05 -0.21 -0.04 2.71 2.48 2yuvA9 ASP 34 HB3 -0.03 -0.15 0.00 -0.04 2.70 2.48 2yuvA9 PRO 35 HA 0.03 0.16 0.43 -0.51 4.44 4.55 2yuvA9 PRO 35 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 2yuvA9 PRO 35 HB3 0.07 0.09 0.03 -0.04 2.02 2.17 2yuvA9 PRO 35 HG2 0.02 0.01 0.04 -0.04 2.03 2.05 2yuvA9 PRO 35 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2yuvA9 PRO 35 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2yuvA9 PRO 35 HD3 0.02 0.20 0.14 -0.04 3.65 3.97 2yuvA9 LYS 36 H -0.01 0.01 -0.32 -0.55 8.42 7.55 2yuvA9 LYS 36 HA -0.01 0.08 0.39 -0.75 4.32 4.02 2yuvA9 LYS 36 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 2yuvA9 LYS 36 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.70 2yuvA9 LYS 36 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 2yuvA9 LYS 36 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2yuvA9 LYS 36 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2yuvA9 LYS 36 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2yuvA9 LYS 36 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 2yuvA9 LYS 36 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2yuvA9 LEU 37 H -0.05 0.05 -0.31 -0.55 8.37 7.52 2yuvA9 LEU 37 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 2yuvA9 LEU 37 HB2 -0.12 0.17 0.02 -0.04 1.64 1.66 2yuvA9 LEU 37 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 2yuvA9 LEU 37 HG -0.07 -0.04 0.00 -0.04 1.64 1.49 2yuvA9 LEU 37 HD13 -0.14 0.01 0.01 -0.04 0.93 0.76 2yuvA9 LEU 37 HD23 -0.07 -0.03 0.02 -0.04 0.89 0.77 2yuvA9 GLU 38 H -0.07 -0.00 0.20 -0.55 8.60 8.19 2yuvA9 GLU 38 HA -0.06 0.25 0.91 -0.75 4.29 4.63 2yuvA9 GLU 38 HB2 -0.04 0.05 0.03 -0.04 2.09 2.09 2yuvA9 GLU 38 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 2yuvA9 GLU 38 HG2 -0.03 0.13 0.02 -0.04 2.34 2.42 2yuvA9 GLU 38 HG3 -0.05 0.03 0.10 -0.04 2.34 2.38 2yuvA9 VAL 39 H -0.02 0.18 0.16 -0.55 8.24 8.01 2yuvA9 VAL 39 HA -0.02 0.39 1.02 -0.75 4.13 4.75 2yuvA9 VAL 39 HB -0.03 -0.04 -0.08 -0.04 2.12 1.93 2yuvA9 VAL 39 HG13 0.02 -0.01 -0.31 -0.04 0.97 0.63 2yuvA9 VAL 39 HG23 0.17 0.01 -0.05 -0.04 0.95 1.04 2yuvA9 LYS 40 H -0.07 0.30 0.23 -0.55 8.42 8.32 2yuvA9 LYS 40 HA -0.01 0.14 0.85 -0.75 4.32 4.55 2yuvA9 LYS 40 HB2 0.19 -0.04 0.10 -0.04 1.87 2.08 2yuvA9 LYS 40 HB3 -0.09 0.03 -0.03 -0.04 1.79 1.66 2yuvA9 LYS 40 HG2 -0.02 0.04 -0.02 -0.04 1.46 1.42 2yuvA9 LYS 40 HG3 0.02 -0.00 -0.67 -0.04 1.46 0.76 2yuvA9 LYS 40 HD2 0.10 -0.01 -0.13 -0.04 1.69 1.61 2yuvA9 LYS 40 HD3 0.21 -0.02 -0.07 -0.04 1.68 1.76 2yuvA9 LYS 40 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 2yuvA9 LYS 40 HE3 0.02 0.03 -0.06 -0.04 2.99 2.94 2yuvA9 TRP 41 H 0.17 0.21 0.14 -0.55 7.97 7.94 2yuvA9 TRP 41 HA -0.13 0.17 0.84 -0.75 4.62 4.74 2yuvA9 TRP 41 HB2 0.06 0.02 0.06 -0.04 3.23 3.33 2yuvA9 TRP 41 HB3 -0.08 0.03 -0.07 -0.04 3.23 3.07 2yuvA9 TRP 41 HD1 0.21 0.01 -0.14 -0.04 7.22 7.26 2yuvA9 TRP 41 HE1 0.15 0.02 -0.22 -0.04 10.20 10.10 2yuvA9 TRP 41 HE3 -0.19 0.00 -0.15 -0.04 7.59 7.22 2yuvA9 TRP 41 HZ2 0.02 0.16 -0.27 -0.04 7.44 7.31 2yuvA9 TRP 41 HZ3 -0.44 -0.03 -0.17 -0.04 7.13 6.46 2yuvA9 TRP 41 HH2 -0.02 -0.06 -0.39 -0.04 7.19 6.68 2yuvA9 TYR 42 H -0.14 0.34 0.30 -0.55 8.29 8.24 2yuvA9 TYR 42 HA -0.12 0.27 1.00 -0.75 4.56 4.96 2yuvA9 TYR 42 HB2 -1.69 0.09 0.08 -0.04 3.06 1.49 2yuvA9 TYR 42 HB3 -0.26 -0.16 -0.07 -0.04 2.98 2.45 2yuvA9 TYR 42 HD2 -0.27 0.06 -0.41 -0.04 7.15 6.49 2yuvA9 TYR 42 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 2yuvA9 LYS 43 H 0.04 0.80 0.22 -0.55 8.42 8.92 2yuvA9 LYS 43 HA -0.25 0.17 0.91 -0.75 4.32 4.39 2yuvA9 LYS 43 HB2 -0.05 -0.01 -0.17 -0.04 1.87 1.61 2yuvA9 LYS 43 HB3 -0.04 0.03 0.05 -0.04 1.79 1.80 2yuvA9 LYS 43 HG2 -0.20 0.03 -0.31 -0.04 1.46 0.94 2yuvA9 LYS 43 HG3 -0.78 0.00 -0.10 -0.04 1.46 0.55 2yuvA9 LYS 43 HD2 0.22 -0.03 -0.08 -0.04 1.69 1.76 2yuvA9 LYS 43 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.60 2yuvA9 LYS 43 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 2yuvA9 LYS 43 HE3 -0.05 0.11 -0.05 -0.04 2.99 2.95 2yuvA9 ASN 44 H -0.05 0.43 0.14 -0.55 8.53 8.50 2yuvA9 ASN 44 HA -0.01 0.04 0.37 -0.75 4.76 4.40 2yuvA9 ASN 44 HB2 -0.04 0.20 -0.25 -0.04 2.88 2.75 2yuvA9 ASN 44 HB3 -0.02 0.01 0.25 -0.04 2.79 2.99 2yuvA9 ASN 44 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 2yuvA9 ASN 44 HD22 -0.05 0.06 0.02 -0.04 7.74 7.73 2yuvA9 GLY 45 H 0.26 0.06 -0.17 -0.55 8.43 8.03 2yuvA9 GLY 45 HA2 0.18 -0.01 0.20 -0.51 4.01 3.87 2yuvA9 GLY 45 HA3 0.05 0.11 0.43 -0.51 4.01 4.09 2yuvA9 GLN 46 H 0.17 -0.05 -0.35 -0.55 8.47 7.70 2yuvA9 GLN 46 HA 0.13 0.13 0.76 -0.75 4.36 4.62 2yuvA9 GLN 46 HB2 0.05 0.09 -0.17 -0.04 2.15 2.08 2yuvA9 GLN 46 HB3 0.04 0.21 -0.01 -0.04 2.02 2.22 2yuvA9 GLN 46 HG2 0.02 0.03 -0.26 -0.04 2.40 2.15 2yuvA9 GLN 46 HG3 0.04 -0.08 0.03 -0.04 2.39 2.35 2yuvA9 GLN 46 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 2yuvA9 GLN 46 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2yuvA9 GLU 47 H 0.13 0.15 0.10 -0.55 8.60 8.43 2yuvA9 GLU 47 HA -0.38 0.10 0.55 -0.75 4.29 3.82 2yuvA9 GLU 47 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 2yuvA9 GLU 47 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 2yuvA9 GLU 47 HG2 -0.19 0.12 -0.14 -0.04 2.34 2.09 2yuvA9 GLU 47 HG3 -0.48 0.01 0.05 -0.04 2.34 1.89 2yuvA9 ILE 48 H -0.30 0.50 0.35 -0.55 8.25 8.26 2yuvA9 ILE 48 HA -0.18 0.08 0.65 -0.75 4.18 3.97 2yuvA9 ILE 48 HB -0.05 -0.00 0.00 -0.04 1.89 1.80 2yuvA9 ILE 48 HG12 -0.21 0.02 -0.15 -0.04 1.49 1.11 2yuvA9 ILE 48 HG13 -0.11 0.02 -0.12 -0.04 1.21 0.96 2yuvA9 ILE 48 HG23 -0.91 -0.01 -0.13 -0.04 0.93 -0.16 2yuvA9 ILE 48 HD13 0.08 -0.04 -0.46 -0.04 0.88 0.42 2yuvA9 ARG 49 H -0.12 0.13 0.15 -0.55 8.46 8.06 2yuvA9 ARG 49 HA -0.13 0.22 0.85 -0.75 4.34 4.53 2yuvA9 ARG 49 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 2yuvA9 ARG 49 HB3 -0.04 0.02 -0.01 -0.04 1.80 1.72 2yuvA9 ARG 49 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 2yuvA9 ARG 49 HG3 0.07 -0.06 -0.14 -0.04 1.67 1.50 2yuvA9 ARG 49 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2yuvA9 ARG 49 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.15 2yuvA9 PRO 50 HA 0.47 0.08 0.49 -0.51 4.44 4.98 2yuvA9 PRO 50 HB2 0.06 0.02 0.08 -0.04 2.28 2.40 2yuvA9 PRO 50 HB3 -0.17 0.02 0.13 -0.04 2.02 1.95 2yuvA9 PRO 50 HG2 -0.05 0.01 0.19 -0.04 2.03 2.13 2yuvA9 PRO 50 HG3 -0.19 0.05 0.13 -0.04 2.03 1.97 2yuvA9 PRO 50 HD2 -0.10 0.07 0.23 -0.04 3.68 3.84 2yuvA9 PRO 50 HD3 -0.33 0.19 0.22 -0.04 3.65 3.70 2yuvA9 SER 51 H 0.29 0.35 0.41 -0.55 8.46 8.96 2yuvA9 SER 51 HA 0.09 0.15 0.67 -0.75 4.49 4.64 2yuvA9 SER 51 HB2 0.13 0.13 -0.32 -0.04 3.95 3.84 2yuvA9 SER 51 HB3 0.15 -0.13 0.02 -0.04 3.93 3.93 2yuvA9 THR 52 H 0.04 0.18 0.13 -0.55 8.28 8.09 2yuvA9 THR 52 HA 0.01 0.07 0.28 -0.75 4.39 4.00 2yuvA9 THR 52 HB -0.01 0.04 0.03 -0.04 4.32 4.33 2yuvA9 THR 52 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 2yuvA9 LYS 53 H 0.01 -0.09 -0.75 -0.55 8.42 7.04 2yuvA9 LYS 53 HA -0.13 0.03 0.52 -0.75 4.32 3.98 2yuvA9 LYS 53 HB2 -0.09 -0.03 0.03 -0.04 1.87 1.74 2yuvA9 LYS 53 HB3 -0.15 -0.02 0.06 -0.04 1.79 1.64 2yuvA9 LYS 53 HG2 -0.81 -0.03 -0.13 -0.04 1.46 0.45 2yuvA9 LYS 53 HG3 -0.25 0.08 0.07 -0.04 1.46 1.32 2yuvA9 LYS 53 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 2yuvA9 LYS 53 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 2yuvA9 LYS 53 HE2 -0.27 -0.05 -0.07 -0.04 2.99 2.56 2yuvA9 LYS 53 HE3 -0.15 0.22 -0.03 -0.04 2.99 2.98 2yuvA9 TYR 54 H 0.11 0.08 0.11 -0.55 8.29 8.04 2yuvA9 TYR 54 HA -0.17 0.40 0.99 -0.75 4.56 5.02 2yuvA9 TYR 54 HB2 0.10 -0.08 0.25 -0.04 3.06 3.28 2yuvA9 TYR 54 HB3 -0.45 -0.03 -0.08 -0.04 2.98 2.38 2yuvA9 TYR 54 HD2 -0.10 0.00 -0.05 -0.04 7.15 6.96 2yuvA9 TYR 54 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 2yuvA9 ILE 55 H -0.11 0.54 0.29 -0.55 8.25 8.42 2yuvA9 ILE 55 HA 0.05 0.14 0.76 -0.75 4.18 4.38 2yuvA9 ILE 55 HB 0.22 -0.12 0.18 -0.04 1.89 2.12 2yuvA9 ILE 55 HG12 -0.01 0.18 -0.08 -0.04 1.49 1.54 2yuvA9 ILE 55 HG13 -0.03 -0.05 -0.03 -0.04 1.21 1.05 2yuvA9 ILE 55 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 2yuvA9 ILE 55 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.71 2yuvA9 PHE 56 H 0.21 0.22 0.10 -0.55 8.34 8.32 2yuvA9 PHE 56 HA -0.11 0.30 0.82 -0.75 4.62 4.86 2yuvA9 PHE 56 HB2 -0.02 -0.02 0.16 -0.04 3.15 3.23 2yuvA9 PHE 56 HB3 -0.01 0.01 -0.02 -0.04 3.06 2.99 2yuvA9 PHE 56 HD2 -0.09 0.04 -0.05 -0.04 7.28 7.13 2yuvA9 PHE 56 HE2 -0.26 -0.01 -0.26 -0.04 7.38 6.80 2yuvA9 PHE 56 HZ -0.29 0.00 -0.23 -0.04 7.32 6.76 2yuvA9 GLU 57 H 0.07 0.57 0.25 -0.55 8.60 8.94 2yuvA9 GLU 57 HA 0.13 0.16 0.96 -0.75 4.29 4.79 2yuvA9 GLU 57 HB2 0.12 -0.03 0.07 -0.04 2.09 2.20 2yuvA9 GLU 57 HB3 0.10 0.01 -0.07 -0.04 1.99 1.99 2yuvA9 GLU 57 HG2 0.11 0.00 -0.55 -0.04 2.34 1.86 2yuvA9 GLU 57 HG3 0.14 -0.02 -0.16 -0.04 2.34 2.27 2yuvA9 HIS 58 H 0.18 0.21 0.13 -0.55 8.41 8.38 2yuvA9 HIS 58 HA 0.11 0.30 1.07 -0.75 4.63 5.36 2yuvA9 HIS 58 HB2 0.11 0.01 -0.03 -0.04 3.26 3.31 2yuvA9 HIS 58 HB3 0.07 -0.01 0.13 -0.04 3.20 3.35 2yuvA9 HIS 58 HD2 0.07 -0.02 -0.28 -0.04 6.97 6.70 2yuvA9 HIS 58 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2yuvA9 LYS 59 H 0.05 0.75 0.18 -0.55 8.42 8.85 2yuvA9 LYS 59 HA -0.24 0.15 0.92 -0.75 4.32 4.41 2yuvA9 LYS 59 HB2 0.01 0.04 0.09 -0.04 1.87 1.98 2yuvA9 LYS 59 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 2yuvA9 LYS 59 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.40 2yuvA9 LYS 59 HG3 -0.01 0.00 -0.39 -0.04 1.46 1.03 2yuvA9 LYS 59 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2yuvA9 LYS 59 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2yuvA9 LYS 59 HE2 0.06 0.03 -0.13 -0.04 2.99 2.90 2yuvA9 LYS 59 HE3 0.05 -0.01 -0.08 -0.04 2.99 2.91 2yuvA9 GLY 60 H -0.42 0.21 0.01 -0.55 8.43 7.67 2yuvA9 GLY 60 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 2yuvA9 GLY 60 HA3 -0.01 0.04 0.47 -0.51 4.01 4.00 2yuvA9 CYS 61 H 0.05 0.26 0.28 -0.55 8.50 8.54 2yuvA9 CYS 61 HA 0.12 0.23 0.82 -0.75 4.58 5.00 2yuvA9 CYS 61 HB2 0.05 -0.01 0.14 -0.04 2.97 3.10 2yuvA9 CYS 61 HB3 0.05 0.14 0.19 -0.04 2.97 3.31 2yuvA9 GLN 62 H 0.15 0.19 -0.38 -0.55 8.47 7.89 2yuvA9 GLN 62 HA 0.14 0.26 0.91 -0.75 4.36 4.92 2yuvA9 GLN 62 HB2 0.08 -0.01 -0.16 -0.04 2.15 2.03 2yuvA9 GLN 62 HB3 0.08 -0.02 0.10 -0.04 2.02 2.14 2yuvA9 GLN 62 HG2 0.12 -0.01 -0.25 -0.04 2.40 2.22 2yuvA9 GLN 62 HG3 0.11 0.04 -0.11 -0.04 2.39 2.39 2yuvA9 GLN 62 HE21 0.07 -0.02 -0.08 -0.04 6.97 6.90 2yuvA9 GLN 62 HE22 0.06 -0.01 -0.07 -0.04 7.69 7.62 2yuvA9 ARG 63 H 0.21 0.65 0.24 -0.55 8.46 9.01 2yuvA9 ARG 63 HA 0.25 0.30 1.14 -0.75 4.34 5.27 2yuvA9 ARG 63 HB2 0.38 -0.05 0.07 -0.04 1.90 2.26 2yuvA9 ARG 63 HB3 0.46 0.04 -0.05 -0.04 1.80 2.21 2yuvA9 ARG 63 HG2 0.21 -0.06 -0.34 -0.04 1.67 1.43 2yuvA9 ARG 63 HG3 0.19 -0.02 -0.14 -0.04 1.67 1.66 2yuvA9 ARG 63 HD2 0.32 0.09 -0.01 -0.04 3.22 3.57 2yuvA9 ARG 63 HD3 0.13 0.02 -0.18 -0.04 3.22 3.15 2yuvA9 ILE 64 H 0.14 0.70 0.38 -0.55 8.25 8.91 2yuvA9 ILE 64 HA 0.01 0.28 1.16 -0.75 4.18 4.89 2yuvA9 ILE 64 HB 0.02 -0.03 0.07 -0.04 1.89 1.92 2yuvA9 ILE 64 HG12 0.08 -0.01 -0.08 -0.04 1.49 1.43 2yuvA9 ILE 64 HG13 0.07 -0.03 -0.23 -0.04 1.21 0.98 2yuvA9 ILE 64 HG23 -0.48 -0.00 -0.09 -0.04 0.93 0.31 2yuvA9 ILE 64 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 2yuvA9 LEU 65 H -0.56 0.42 0.33 -0.55 8.37 8.01 2yuvA9 LEU 65 HA -0.69 0.37 0.80 -0.75 4.35 4.08 2yuvA9 LEU 65 HB2 -1.97 0.04 -0.26 -0.04 1.64 -0.59 2yuvA9 LEU 65 HB3 -1.32 -0.04 0.02 -0.04 1.64 0.25 2yuvA9 LEU 65 HG -1.36 -0.04 -0.18 -0.04 1.64 0.02 2yuvA9 LEU 65 HD13 -0.24 -0.02 -0.50 -0.04 0.93 0.13 2yuvA9 LEU 65 HD23 -1.39 0.02 -0.19 -0.04 0.89 -0.71 2yuvA9 PHE 66 H -0.26 0.28 0.24 -0.55 8.34 8.04 2yuvA9 PHE 66 HA -0.23 0.29 1.03 -0.75 4.62 4.95 2yuvA9 PHE 66 HB2 -0.16 -0.05 0.15 -0.04 3.15 3.05 2yuvA9 PHE 66 HB3 -0.15 0.05 0.01 -0.04 3.06 2.93 2yuvA9 PHE 66 HD2 -0.14 0.20 -0.01 -0.04 7.28 7.29 2yuvA9 PHE 66 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.18 2yuvA9 PHE 66 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.16 2yuvA9 ILE 67 H -0.09 0.21 0.14 -0.55 8.25 7.95 2yuvA9 ILE 67 HA -0.32 0.41 1.03 -0.75 4.18 4.55 2yuvA9 ILE 67 HB -0.10 -0.14 0.07 -0.04 1.89 1.68 2yuvA9 ILE 67 HG12 -0.11 0.05 -0.21 -0.04 1.49 1.18 2yuvA9 ILE 67 HG13 -0.06 -0.09 -0.38 -0.04 1.21 0.64 2yuvA9 ILE 67 HG23 -0.26 0.04 -0.21 -0.04 0.93 0.46 2yuvA9 ILE 67 HD13 0.09 -0.00 -0.15 -0.04 0.88 0.78 2yuvA9 ASN 68 H -0.20 0.50 0.28 -0.55 8.53 8.56 2yuvA9 ASN 68 HA -0.07 0.19 0.75 -0.75 4.76 4.87 2yuvA9 ASN 68 HB2 -0.10 0.02 0.16 -0.04 2.88 2.92 2yuvA9 ASN 68 HB3 -0.07 -0.04 0.07 -0.04 2.79 2.70 2yuvA9 ASN 68 HD21 -0.09 0.26 0.10 -0.04 7.03 7.26 2yuvA9 ASN 68 HD22 -0.08 -0.07 -0.04 -0.04 7.74 7.51 2yuvA9 ASN 69 H -0.05 0.27 0.11 -0.55 8.53 8.31 2yuvA9 ASN 69 HA -0.03 0.06 0.28 -0.75 4.76 4.33 2yuvA9 ASN 69 HB2 -0.05 0.14 -0.26 -0.04 2.88 2.66 2yuvA9 ASN 69 HB3 -0.02 -0.07 0.20 -0.04 2.79 2.86 2yuvA9 ASN 69 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.96 2yuvA9 ASN 69 HD22 -0.02 0.00 0.00 -0.04 7.74 7.69 2yuvA9 CYS 70 H -0.02 0.39 -0.27 -0.55 8.50 8.05 2yuvA9 CYS 70 HA 0.01 0.10 0.32 -0.75 4.58 4.25 2yuvA9 CYS 70 HB2 0.00 -0.11 -0.09 -0.04 2.97 2.74 2yuvA9 CYS 70 HB3 0.02 -0.01 -0.19 -0.04 2.97 2.75 2yuvA9 GLN 71 H 0.02 0.27 0.27 -0.55 8.47 8.49 2yuvA9 GLN 71 HA 0.03 0.18 0.90 -0.75 4.36 4.72 2yuvA9 GLN 71 HB2 0.01 0.16 0.01 -0.04 2.15 2.29 2yuvA9 GLN 71 HB3 0.03 -0.08 0.02 -0.04 2.02 1.94 2yuvA9 GLN 71 HG2 0.02 0.07 0.05 -0.04 2.40 2.49 2yuvA9 GLN 71 HG3 0.02 -0.15 0.15 -0.04 2.39 2.37 2yuvA9 GLN 71 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 2yuvA9 GLN 71 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2yuvA9 MET 72 H 0.03 0.18 0.15 -0.55 8.47 8.28 2yuvA9 MET 72 HA 0.05 0.17 0.37 -0.75 4.52 4.36 2yuvA9 MET 72 HB2 0.03 0.02 0.18 -0.04 2.15 2.34 2yuvA9 MET 72 HB3 0.03 -0.06 0.13 -0.04 2.03 2.09 2yuvA9 MET 72 HG2 0.04 -0.00 0.01 -0.04 2.63 2.63 2yuvA9 MET 72 HG3 0.04 0.06 -0.06 -0.04 2.56 2.56 2yuvA9 MET 72 HE3 0.08 0.07 0.07 -0.04 2.10 2.28 2yuvA9 THR 73 H 0.03 0.05 -0.13 -0.55 8.28 7.69 2yuvA9 THR 73 HA 0.03 0.09 0.28 -0.75 4.39 4.04 2yuvA9 THR 73 HB 0.03 0.06 -0.01 -0.04 4.32 4.36 2yuvA9 THR 73 HG23 0.02 -0.01 0.03 -0.04 1.22 1.23 2yuvA9 ASP 74 H 0.05 0.15 -0.72 -0.55 8.40 7.34 2yuvA9 ASP 74 HA 0.11 0.00 0.31 -0.75 4.63 4.30 2yuvA9 ASP 74 HB2 0.06 -0.25 0.17 -0.04 2.71 2.65 2yuvA9 ASP 74 HB3 0.09 0.05 -0.01 -0.04 2.70 2.78 2yuvA9 ASP 75 H 0.07 0.40 -0.10 -0.55 8.40 8.23 2yuvA9 ASP 75 HA 0.10 -0.07 0.36 -0.75 4.63 4.27 2yuvA9 ASP 75 HB2 0.06 -0.28 0.21 -0.04 2.71 2.65 2yuvA9 ASP 75 HB3 0.05 0.26 0.28 -0.04 2.70 3.25 2yuvA9 SER 76 H 0.23 0.13 0.48 -0.55 8.46 8.75 2yuvA9 SER 76 HA -0.06 0.15 0.87 -0.75 4.49 4.70 2yuvA9 SER 76 HB2 -0.22 -0.17 0.09 -0.04 3.95 3.60 2yuvA9 SER 76 HB3 -0.09 0.18 -0.14 -0.04 3.93 3.84 2yuvA9 GLU 77 H -0.13 0.14 0.18 -0.55 8.60 8.25 2yuvA9 GLU 77 HA 0.02 0.24 0.94 -0.75 4.29 4.75 2yuvA9 GLU 77 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.13 2yuvA9 GLU 77 HB3 -0.03 -0.08 0.22 -0.04 1.99 2.05 2yuvA9 GLU 77 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.19 2yuvA9 GLU 77 HG3 0.01 0.10 -0.00 -0.04 2.34 2.41 2yuvA9 TYR 78 H 0.26 0.39 0.32 -0.55 8.29 8.71 2yuvA9 TYR 78 HA 0.03 0.23 0.94 -0.75 4.56 5.01 2yuvA9 TYR 78 HB2 -0.33 -0.04 0.05 -0.04 3.06 2.69 2yuvA9 TYR 78 HB3 -0.12 0.01 0.05 -0.04 2.98 2.88 2yuvA9 TYR 78 HD2 -0.05 0.06 -0.02 -0.04 7.15 7.10 2yuvA9 TYR 78 HE2 0.10 -0.04 -0.01 -0.04 6.85 6.86 2yuvA9 TYR 79 H -0.08 0.41 0.33 -0.55 8.29 8.40 2yuvA9 TYR 79 HA -0.13 0.10 0.94 -0.75 4.56 4.73 2yuvA9 TYR 79 HB2 -0.09 0.22 0.08 -0.04 3.06 3.23 2yuvA9 TYR 79 HB3 -0.06 -0.03 -0.16 -0.04 2.98 2.68 2yuvA9 TYR 79 HD2 -0.05 0.07 -0.18 -0.04 7.15 6.94 2yuvA9 TYR 79 HE2 -0.20 -0.15 -0.10 -0.04 6.85 6.36 2yuvA9 VAL 80 H -0.23 0.29 0.22 -0.55 8.24 7.98 2yuvA9 VAL 80 HA -0.32 0.46 1.16 -0.75 4.13 4.68 2yuvA9 VAL 80 HB -1.20 -0.03 -0.09 -0.04 2.12 0.76 2yuvA9 VAL 80 HG13 -0.59 -0.03 -0.00 -0.04 0.97 0.30 2yuvA9 VAL 80 HG23 -0.54 0.03 -0.19 -0.04 0.95 0.20 2yuvA9 THR 81 H 0.00 0.42 0.34 -0.55 8.28 8.50 2yuvA9 THR 81 HA 0.22 0.18 1.12 -0.75 4.39 5.15 2yuvA9 THR 81 HB 0.09 0.04 -0.06 -0.04 4.32 4.35 2yuvA9 THR 81 HG23 0.13 -0.01 -0.23 -0.04 1.22 1.06 2yuvA9 ALA 82 H 0.19 0.74 0.23 -0.55 8.40 9.01 2yuvA9 ALA 82 HA -0.08 0.38 0.84 -0.75 4.34 4.72 2yuvA9 ALA 82 HB3 -0.70 -0.03 -0.10 -0.04 1.41 0.54 2yuvA9 GLY 83 H -0.06 0.23 0.13 -0.55 8.43 8.19 2yuvA9 GLY 83 HA2 -0.05 0.06 0.39 -0.51 4.01 3.90 2yuvA9 GLY 83 HA3 -0.08 0.02 0.62 -0.51 4.01 4.05 2yuvA9 ASP 84 H -0.04 0.15 0.27 -0.55 8.40 8.24 2yuvA9 ASP 84 HA 0.00 0.24 0.85 -0.75 4.63 4.97 2yuvA9 ASP 84 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 2yuvA9 ASP 84 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 2yuvA9 GLU 85 H 0.02 0.33 0.03 -0.55 8.60 8.43 2yuvA9 GLU 85 HA 0.07 0.25 0.93 -0.75 4.29 4.78 2yuvA9 GLU 85 HB2 0.14 -0.06 0.13 -0.04 2.09 2.25 2yuvA9 GLU 85 HB3 0.20 0.07 0.10 -0.04 1.99 2.32 2yuvA9 GLU 85 HG2 0.03 -0.04 -0.46 -0.04 2.34 1.83 2yuvA9 GLU 85 HG3 0.06 -0.26 -0.08 -0.04 2.34 2.02 2yuvA9 LYS 86 H 0.09 0.28 0.22 -0.55 8.42 8.45 2yuvA9 LYS 86 HA 0.19 0.16 0.81 -0.75 4.32 4.72 2yuvA9 LYS 86 HB2 0.10 0.14 -0.02 -0.04 1.87 2.04 2yuvA9 LYS 86 HB3 0.09 -0.04 -0.32 -0.04 1.79 1.47 2yuvA9 LYS 86 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.29 2yuvA9 LYS 86 HG3 -0.01 0.04 -0.40 -0.04 1.46 1.05 2yuvA9 LYS 86 HD2 0.04 0.04 -0.20 -0.04 1.69 1.53 2yuvA9 LYS 86 HD3 0.01 -0.02 -0.17 -0.04 1.68 1.47 2yuvA9 LYS 86 HE2 -0.11 -0.00 -0.13 -0.04 2.99 2.70 2yuvA9 LYS 86 HE3 -0.19 -0.01 -0.11 -0.04 2.99 2.64 2yuvA9 CYS 87 H -0.26 0.58 0.36 -0.55 8.50 8.64 2yuvA9 CYS 87 HA -0.11 0.22 0.96 -0.75 4.58 4.89 2yuvA9 CYS 87 HB2 -0.44 -0.04 -0.04 -0.04 2.97 2.41 2yuvA9 CYS 87 HB3 -0.34 -0.04 0.05 -0.04 2.97 2.59 2yuvA9 SER 88 H -0.06 0.26 0.25 -0.55 8.46 8.36 2yuvA9 SER 88 HA 0.01 0.18 1.02 -0.75 4.49 4.95 2yuvA9 SER 88 HB2 0.02 0.07 0.02 -0.04 3.95 4.02 2yuvA9 SER 88 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.73 2yuvA9 THR 89 H 0.03 0.81 0.40 -0.55 8.28 8.97 2yuvA9 THR 89 HA 0.09 0.22 0.77 -0.75 4.39 4.72 2yuvA9 THR 89 HB 0.09 0.02 -0.18 -0.04 4.32 4.21 2yuvA9 THR 89 HG23 -0.28 -0.02 -0.15 -0.04 1.22 0.73 2yuvA9 GLU 90 H 0.19 0.24 0.03 -0.55 8.60 8.51 2yuvA9 GLU 90 HA 0.03 0.20 1.01 -0.75 4.29 4.77 2yuvA9 GLU 90 HB2 0.05 0.08 0.07 -0.04 2.09 2.25 2yuvA9 GLU 90 HB3 0.04 -0.06 0.10 -0.04 1.99 2.02 2yuvA9 GLU 90 HG2 -0.11 0.00 -0.01 -0.04 2.34 2.19 2yuvA9 GLU 90 HG3 -0.16 0.00 -0.03 -0.04 2.34 2.12 2yuvA9 LEU 91 H -0.03 0.35 0.18 -0.55 8.37 8.32 2yuvA9 LEU 91 HA 0.19 0.08 0.94 -0.75 4.35 4.80 2yuvA9 LEU 91 HB2 0.18 0.02 -0.06 -0.04 1.64 1.74 2yuvA9 LEU 91 HB3 0.25 -0.00 0.18 -0.04 1.64 2.03 2yuvA9 LEU 91 HG 0.12 0.03 -0.18 -0.04 1.64 1.58 2yuvA9 LEU 91 HD13 0.11 -0.02 -0.55 -0.04 0.93 0.42 2yuvA9 LEU 91 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 2yuvA9 PHE 92 H 0.24 0.39 -0.03 -0.55 8.34 8.40 2yuvA9 PHE 92 HA 0.09 0.18 0.94 -0.75 4.62 5.08 2yuvA9 PHE 92 HB2 0.08 0.27 0.36 -0.04 3.15 3.82 2yuvA9 PHE 92 HB3 0.06 -0.05 0.06 -0.04 3.06 3.08 2yuvA9 PHE 92 HD2 0.08 0.07 -0.02 -0.04 7.28 7.36 2yuvA9 PHE 92 HE2 0.06 0.00 -0.04 -0.04 7.38 7.36 2yuvA9 PHE 92 HZ 0.05 0.00 -0.04 -0.04 7.32 7.28 2yuvA9 VAL 93 H 0.14 0.26 -0.02 -0.55 8.24 8.06 2yuvA9 VAL 93 HA 0.10 0.17 0.78 -0.75 4.13 4.42 2yuvA9 VAL 93 HB 0.08 -0.07 -0.25 -0.04 2.12 1.83 2yuvA9 VAL 93 HG13 0.08 -0.05 -0.24 -0.04 0.97 0.71 2yuvA9 VAL 93 HG23 0.04 0.01 -0.48 -0.04 0.95 0.48 2yuvA9 ARG 94 H 0.07 0.51 0.24 -0.55 8.46 8.73 2yuvA9 ARG 94 HA 0.06 0.01 0.36 -0.75 4.34 4.03 2yuvA9 ARG 94 HB2 0.03 -0.12 0.12 -0.04 1.90 1.89 2yuvA9 ARG 94 HB3 0.03 -0.05 0.09 -0.04 1.80 1.83 2yuvA9 ARG 94 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 2yuvA9 ARG 94 HG3 0.05 0.19 0.11 -0.04 1.67 1.98 2yuvA9 ARG 94 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 2yuvA9 ARG 94 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2yuvA9 SER 95 H 0.04 0.00 0.21 -0.55 8.46 8.16 2yuvA9 SER 95 HA 0.03 0.18 0.97 -0.75 4.49 4.91 2yuvA9 SER 95 HB2 0.03 0.00 0.06 -0.04 3.95 3.99 2yuvA9 SER 95 HB3 0.04 0.05 0.05 -0.04 3.93 4.03 2yuvA9 GLY 96 H 0.02 -0.06 0.16 -0.55 8.43 8.00 2yuvA9 GLY 96 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 2yuvA9 GLY 96 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 2yuvA9 PRO 97 HA 0.01 0.08 0.49 -0.51 4.44 4.51 2yuvA9 PRO 97 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 2yuvA9 PRO 97 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2yuvA9 PRO 97 HG2 0.00 0.01 0.15 -0.04 2.03 2.16 2yuvA9 PRO 97 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2yuvA9 PRO 97 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2yuvA9 PRO 97 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2yuvA9 SER 98 H 0.00 0.23 0.19 -0.55 8.46 8.33 2yuvA9 SER 98 HA 0.00 0.15 0.79 -0.75 4.49 4.68 2yuvA9 SER 98 HB2 0.00 0.02 -0.05 -0.04 3.95 3.88 2yuvA9 SER 98 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 2yuvA9 SER 99 H -0.00 0.10 0.11 -0.55 8.46 8.12 2yuvA9 SER 99 HA -0.00 0.03 0.39 -0.75 4.49 4.15 2yuvA9 SER 99 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2yuvA9 SER 99 HB3 -0.00 0.03 0.00 -0.04 3.93 3.91 2yuvA9 GLY 100 H -0.01 0.18 0.13 -0.55 8.43 8.18 2yuvA9 GLY 100 HA2 -0.01 0.23 0.71 -0.51 4.01 4.43 2yuvA9 GLY 100 HA3 -0.01 0.11 0.16 -0.51 4.01 3.76