============================================================================= 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 -6.929 -0.977 -5.276 -99.200 -91.000 TYR 18 0.840 5.422 4.110 -3.971 -99.200 -91.000 PHE 28 1.000 4.752 2.084 -0.914 -99.200 -91.000 TRP 41 1.040 -1.976 -1.300 2.380 -99.200 -91.000 TRP6 41 1.020 -0.790 0.152 0.946 -99.200 -91.000 TYR 42 0.840 -2.254 -9.492 1.322 -99.200 -91.000 TYR 54 0.840 4.933 -2.974 7.560 -99.200 -91.000 PHE 56 1.000 -1.930 -1.046 7.372 -99.200 -91.000 HIS 58 0.900 -11.010 5.328 6.780 -99.200 -91.000 PHE 66 1.000 2.773 7.794 5.979 -99.200 -91.000 TYR 78 0.840 6.446 -2.930 0.138 -99.200 -91.000 TYR 79 0.840 0.149 -8.813 -3.043 -99.200 -91.000 PHE 92 1.000 13.355 0.386 -7.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuvA16 GLY 1 HA2 0.00 -0.08 0.21 -0.51 4.01 3.63 2yuvA16 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2yuvA16 SER 2 H 0.00 0.17 0.08 -0.55 8.46 8.16 2yuvA16 SER 2 HA 0.00 0.18 0.76 -0.75 4.49 4.67 2yuvA16 SER 2 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2yuvA16 SER 2 HB3 0.00 -0.09 0.12 -0.04 3.93 3.92 2yuvA16 SER 3 H 0.00 0.13 0.11 -0.55 8.46 8.15 2yuvA16 SER 3 HA 0.00 -0.00 0.34 -0.75 4.49 4.07 2yuvA16 SER 3 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2yuvA16 SER 3 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 2yuvA16 GLY 4 H 0.00 0.09 0.16 -0.55 8.43 8.13 2yuvA16 GLY 4 HA2 0.00 0.13 0.52 -0.51 4.01 4.15 2yuvA16 GLY 4 HA3 0.00 0.01 0.41 -0.51 4.01 3.92 2yuvA16 SER 5 H 0.00 0.45 0.17 -0.55 8.46 8.54 2yuvA16 SER 5 HA 0.00 0.04 0.41 -0.75 4.49 4.18 2yuvA16 SER 5 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2yuvA16 SER 5 HB3 0.00 0.03 0.21 -0.04 3.93 4.13 2yuvA16 SER 6 H 0.00 0.43 0.21 -0.55 8.46 8.55 2yuvA16 SER 6 HA 0.00 0.17 0.89 -0.75 4.49 4.80 2yuvA16 SER 6 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 2yuvA16 SER 6 HB3 0.00 -0.01 0.05 -0.04 3.93 3.92 2yuvA16 GLY 7 H 0.01 0.25 -0.09 -0.55 8.43 8.04 2yuvA16 GLY 7 HA2 0.01 0.18 0.94 -0.51 4.01 4.62 2yuvA16 GLY 7 HA3 0.01 0.02 0.32 -0.51 4.01 3.86 2yuvA16 ALA 8 H 0.00 0.28 -0.13 -0.55 8.40 8.01 2yuvA16 ALA 8 HA 0.03 0.04 0.54 -0.75 4.34 4.19 2yuvA16 ALA 8 HB3 0.02 0.05 -0.12 -0.04 1.41 1.32 2yuvA16 ALA 9 H 0.03 0.10 0.10 -0.55 8.40 8.09 2yuvA16 ALA 9 HA -0.08 0.20 0.93 -0.75 4.34 4.64 2yuvA16 ALA 9 HB3 -0.13 0.01 0.07 -0.04 1.41 1.32 2yuvA16 PHE 10 H 0.13 0.01 0.09 -0.55 8.34 8.02 2yuvA16 PHE 10 HA -0.00 0.24 0.90 -0.75 4.62 5.00 2yuvA16 PHE 10 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 2yuvA16 PHE 10 HB3 -0.01 -0.01 -0.18 -0.04 3.06 2.83 2yuvA16 PHE 10 HD2 -0.02 0.05 -0.11 -0.04 7.28 7.16 2yuvA16 PHE 10 HE2 -0.08 0.03 -0.19 -0.04 7.38 7.09 2yuvA16 PHE 10 HZ -0.14 -0.06 -0.54 -0.04 7.32 6.54 2yuvA16 ALA 11 H 0.09 0.34 -0.12 -0.55 8.40 8.18 2yuvA16 ALA 11 HA 0.06 0.10 0.30 -0.75 4.34 4.04 2yuvA16 ALA 11 HB3 0.05 -0.00 -0.30 -0.04 1.41 1.11 2yuvA16 LYS 12 H 0.16 0.21 -0.24 -0.55 8.42 8.00 2yuvA16 LYS 12 HA 0.05 0.15 0.62 -0.75 4.32 4.38 2yuvA16 LYS 12 HB2 0.05 0.08 -0.25 -0.04 1.87 1.71 2yuvA16 LYS 12 HB3 0.07 -0.21 0.07 -0.04 1.79 1.68 2yuvA16 LYS 12 HG2 0.02 0.15 -0.22 -0.04 1.46 1.38 2yuvA16 LYS 12 HG3 0.02 0.04 0.02 -0.04 1.46 1.49 2yuvA16 LYS 12 HD2 0.02 0.00 -0.07 -0.04 1.69 1.61 2yuvA16 LYS 12 HD3 0.03 -0.07 -0.13 -0.04 1.68 1.48 2yuvA16 LYS 12 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2yuvA16 LYS 12 HE3 -0.01 0.07 -0.06 -0.04 2.99 2.95 2yuvA16 ILE 13 H 0.01 0.16 0.02 -0.55 8.25 7.89 2yuvA16 ILE 13 HA -0.20 -0.00 0.50 -0.75 4.18 3.72 2yuvA16 ILE 13 HB -0.12 0.02 0.07 -0.04 1.89 1.82 2yuvA16 ILE 13 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 2yuvA16 ILE 13 HG13 -0.02 0.06 -0.13 -0.04 1.21 1.08 2yuvA16 ILE 13 HG23 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2yuvA16 ILE 13 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.84 2yuvA16 LEU 14 H -0.14 -0.01 0.11 -0.55 8.37 7.78 2yuvA16 LEU 14 HA 0.09 0.09 0.39 -0.75 4.35 4.16 2yuvA16 LEU 14 HB2 0.05 0.01 -0.08 -0.04 1.64 1.58 2yuvA16 LEU 14 HB3 0.23 0.01 -0.03 -0.04 1.64 1.81 2yuvA16 LEU 14 HG -0.08 -0.02 -0.00 -0.04 1.64 1.50 2yuvA16 LEU 14 HD13 -0.09 -0.01 -0.15 -0.04 0.93 0.64 2yuvA16 LEU 14 HD23 0.42 0.04 -0.13 -0.04 0.89 1.17 2yuvA16 ASP 15 H 0.05 0.03 0.17 -0.55 8.40 8.11 2yuvA16 ASP 15 HA -0.05 0.12 0.40 -0.75 4.63 4.34 2yuvA16 ASP 15 HB2 -0.77 -0.07 0.08 -0.04 2.71 1.91 2yuvA16 ASP 15 HB3 -0.26 0.02 0.12 -0.04 2.70 2.54 2yuvA16 PRO 16 HA 0.06 0.14 0.52 -0.51 4.44 4.65 2yuvA16 PRO 16 HB2 0.05 0.01 0.07 -0.04 2.28 2.36 2yuvA16 PRO 16 HB3 0.02 0.03 0.16 -0.04 2.02 2.20 2yuvA16 PRO 16 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 2yuvA16 PRO 16 HG3 -0.00 0.03 0.11 -0.04 2.03 2.12 2yuvA16 PRO 16 HD2 -0.07 0.08 0.27 -0.04 3.68 3.93 2yuvA16 PRO 16 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 2yuvA16 ALA 17 H 0.01 0.11 -0.36 -0.55 8.40 7.61 2yuvA16 ALA 17 HA 0.20 0.12 0.55 -0.75 4.34 4.46 2yuvA16 ALA 17 HB3 0.30 0.03 -0.08 -0.04 1.41 1.62 2yuvA16 TYR 18 H 0.29 0.65 0.37 -0.55 8.29 9.05 2yuvA16 TYR 18 HA -0.05 0.21 0.95 -0.75 4.56 4.91 2yuvA16 TYR 18 HB2 -0.03 -0.03 0.12 -0.04 3.06 3.08 2yuvA16 TYR 18 HB3 -0.10 -0.04 0.05 -0.04 2.98 2.84 2yuvA16 TYR 18 HD2 -0.34 -0.04 -0.14 -0.04 7.15 6.59 2yuvA16 TYR 18 HE2 -0.50 0.23 -0.01 -0.04 6.85 6.54 2yuvA16 GLN 19 H 0.09 0.20 0.15 -0.55 8.47 8.37 2yuvA16 GLN 19 HA 0.19 0.37 0.88 -0.75 4.36 5.05 2yuvA16 GLN 19 HB2 0.04 -0.03 0.10 -0.04 2.15 2.23 2yuvA16 GLN 19 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 2yuvA16 GLN 19 HG2 0.04 -0.03 -0.07 -0.04 2.40 2.30 2yuvA16 GLN 19 HG3 0.18 0.22 -0.08 -0.04 2.39 2.67 2yuvA16 GLN 19 HE21 0.25 0.07 -0.34 -0.04 6.97 6.91 2yuvA16 GLN 19 HE22 0.07 0.20 -0.41 -0.04 7.69 7.51 2yuvA16 VAL 20 H 0.13 0.53 0.26 -0.55 8.24 8.61 2yuvA16 VAL 20 HA 0.07 0.17 0.79 -0.75 4.13 4.41 2yuvA16 VAL 20 HB 0.12 -0.04 -0.25 -0.04 2.12 1.90 2yuvA16 VAL 20 HG13 0.10 -0.02 -0.25 -0.04 0.97 0.77 2yuvA16 VAL 20 HG23 0.07 0.05 -0.09 -0.04 0.95 0.94 2yuvA16 ASP 21 H 0.05 0.13 0.15 -0.55 8.40 8.18 2yuvA16 ASP 21 HA 0.04 0.01 0.54 -0.75 4.63 4.47 2yuvA16 ASP 21 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 2yuvA16 ASP 21 HB3 0.03 0.13 0.02 -0.04 2.70 2.83 2yuvA16 LYS 22 H 0.04 0.01 -0.03 -0.55 8.42 7.88 2yuvA16 LYS 22 HA 0.04 0.16 0.39 -0.75 4.32 4.17 2yuvA16 LYS 22 HB2 0.03 0.06 0.22 -0.04 1.87 2.13 2yuvA16 LYS 22 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2yuvA16 LYS 22 HG2 0.02 -0.08 0.13 -0.04 1.46 1.50 2yuvA16 LYS 22 HG3 0.03 -0.05 0.27 -0.04 1.46 1.67 2yuvA16 LYS 22 HD2 0.02 -0.12 0.10 -0.04 1.69 1.66 2yuvA16 LYS 22 HD3 0.02 0.15 0.15 -0.04 1.68 1.96 2yuvA16 LYS 22 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 2yuvA16 LYS 22 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 2yuvA16 GLY 23 H 0.03 0.38 0.14 -0.55 8.43 8.43 2yuvA16 GLY 23 HA2 0.01 -0.15 0.04 -0.51 4.01 3.40 2yuvA16 GLY 23 HA3 0.01 0.00 0.29 -0.51 4.01 3.80 2yuvA16 GLY 24 H 0.03 0.19 -0.58 -0.55 8.43 7.53 2yuvA16 GLY 24 HA2 0.01 0.16 0.78 -0.51 4.01 4.46 2yuvA16 GLY 24 HA3 0.03 0.01 0.34 -0.51 4.01 3.88 2yuvA16 ARG 25 H 0.05 0.18 0.13 -0.55 8.46 8.26 2yuvA16 ARG 25 HA 0.04 0.33 0.82 -0.75 4.34 4.78 2yuvA16 ARG 25 HB2 0.01 -0.00 -0.19 -0.04 1.90 1.68 2yuvA16 ARG 25 HB3 0.05 -0.02 0.07 -0.04 1.80 1.86 2yuvA16 ARG 25 HG2 0.17 0.11 -0.14 -0.04 1.67 1.78 2yuvA16 ARG 25 HG3 0.03 0.00 -0.17 -0.04 1.67 1.49 2yuvA16 ARG 25 HD2 -0.09 0.02 -0.07 -0.04 3.22 3.04 2yuvA16 ARG 25 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.04 2yuvA16 VAL 26 H 0.08 0.36 0.18 -0.55 8.24 8.31 2yuvA16 VAL 26 HA 0.15 0.17 0.73 -0.75 4.13 4.42 2yuvA16 VAL 26 HB 0.33 -0.03 0.04 -0.04 2.12 2.41 2yuvA16 VAL 26 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.89 2yuvA16 VAL 26 HG23 0.04 0.04 -0.03 -0.04 0.95 0.95 2yuvA16 ARG 27 H 0.15 0.16 0.11 -0.55 8.46 8.32 2yuvA16 ARG 27 HA -0.38 0.26 0.88 -0.75 4.34 4.35 2yuvA16 ARG 27 HB2 0.24 0.07 -0.15 -0.04 1.90 2.01 2yuvA16 ARG 27 HB3 0.05 -0.02 0.14 -0.04 1.80 1.93 2yuvA16 ARG 27 HG2 -0.09 -0.05 -0.25 -0.04 1.67 1.23 2yuvA16 ARG 27 HG3 -0.61 0.02 -0.10 -0.04 1.67 0.94 2yuvA16 ARG 27 HD2 0.44 0.02 -0.07 -0.04 3.22 3.57 2yuvA16 ARG 27 HD3 0.14 -0.00 -0.04 -0.04 3.22 3.28 2yuvA16 PHE 28 H -0.13 0.75 0.24 -0.55 8.34 8.65 2yuvA16 PHE 28 HA 0.20 0.13 0.94 -0.75 4.62 5.14 2yuvA16 PHE 28 HB2 -0.43 0.02 0.17 -0.04 3.15 2.88 2yuvA16 PHE 28 HB3 0.34 0.03 -0.04 -0.04 3.06 3.36 2yuvA16 PHE 28 HD2 -0.19 -0.02 -0.20 -0.04 7.28 6.82 2yuvA16 PHE 28 HE2 -0.48 -0.03 -0.15 -0.04 7.38 6.68 2yuvA16 PHE 28 HZ -0.70 -0.02 -0.14 -0.04 7.32 6.42 2yuvA16 VAL 29 H 0.13 0.20 0.15 -0.55 8.24 8.16 2yuvA16 VAL 29 HA 0.12 0.19 0.82 -0.75 4.13 4.50 2yuvA16 VAL 29 HB 0.04 0.00 0.03 -0.04 2.12 2.15 2yuvA16 VAL 29 HG13 0.06 0.02 -0.20 -0.04 0.97 0.80 2yuvA16 VAL 29 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 2yuvA16 VAL 30 H 0.18 0.26 0.05 -0.55 8.24 8.19 2yuvA16 VAL 30 HA 0.12 0.27 0.76 -0.75 4.13 4.53 2yuvA16 VAL 30 HB 0.18 0.03 -0.00 -0.04 2.12 2.28 2yuvA16 VAL 30 HG13 -0.00 -0.03 -0.39 -0.04 0.97 0.51 2yuvA16 VAL 30 HG23 0.28 -0.04 0.00 -0.04 0.95 1.16 2yuvA16 GLU 31 H 0.14 0.32 0.22 -0.55 8.60 8.73 2yuvA16 GLU 31 HA 0.10 0.40 1.04 -0.75 4.29 5.07 2yuvA16 GLU 31 HB2 0.08 -0.05 -0.05 -0.04 2.09 2.04 2yuvA16 GLU 31 HB3 0.06 0.02 -0.06 -0.04 1.99 1.97 2yuvA16 GLU 31 HG2 0.05 0.01 -0.07 -0.04 2.34 2.28 2yuvA16 GLU 31 HG3 0.06 0.19 0.05 -0.04 2.34 2.60 2yuvA16 LEU 32 H 0.05 0.52 0.21 -0.55 8.37 8.60 2yuvA16 LEU 32 HA -0.05 0.09 1.08 -0.75 4.35 4.72 2yuvA16 LEU 32 HB2 -0.00 0.01 -0.07 -0.04 1.64 1.53 2yuvA16 LEU 32 HB3 -0.11 0.08 0.04 -0.04 1.64 1.60 2yuvA16 LEU 32 HG 0.05 -0.11 -0.59 -0.04 1.64 0.95 2yuvA16 LEU 32 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 2yuvA16 LEU 32 HD23 -0.24 0.03 -0.18 -0.04 0.89 0.45 2yuvA16 ALA 33 H -0.05 0.53 0.15 -0.55 8.40 8.47 2yuvA16 ALA 33 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2yuvA16 ALA 33 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 2yuvA16 ASP 34 H -0.04 0.12 -0.27 -0.55 8.40 7.67 2yuvA16 ASP 34 HA -0.00 0.23 0.64 -0.75 4.63 4.74 2yuvA16 ASP 34 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.56 2yuvA16 ASP 34 HB3 -0.01 -0.16 0.03 -0.04 2.70 2.52 2yuvA16 PRO 35 HA 0.02 0.13 0.41 -0.51 4.44 4.50 2yuvA16 PRO 35 HB2 0.04 0.03 0.05 -0.04 2.28 2.37 2yuvA16 PRO 35 HB3 0.07 0.15 0.11 -0.04 2.02 2.30 2yuvA16 PRO 35 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2yuvA16 PRO 35 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 2yuvA16 PRO 35 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 2yuvA16 PRO 35 HD3 0.02 0.19 0.13 -0.04 3.65 3.94 2yuvA16 LYS 36 H -0.01 -0.04 -0.59 -0.55 8.42 7.23 2yuvA16 LYS 36 HA -0.01 0.10 0.45 -0.75 4.32 4.10 2yuvA16 LYS 36 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.78 2yuvA16 LYS 36 HB3 -0.02 0.01 -0.06 -0.04 1.79 1.68 2yuvA16 LYS 36 HG2 -0.01 0.00 0.00 -0.04 1.46 1.41 2yuvA16 LYS 36 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2yuvA16 LYS 36 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 2yuvA16 LYS 36 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2yuvA16 LYS 36 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2yuvA16 LYS 36 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.95 2yuvA16 LEU 37 H -0.04 0.15 -0.21 -0.55 8.37 7.72 2yuvA16 LEU 37 HA -0.05 0.01 0.45 -0.75 4.35 4.01 2yuvA16 LEU 37 HB2 -0.12 0.11 0.03 -0.04 1.64 1.62 2yuvA16 LEU 37 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.42 2yuvA16 LEU 37 HG -0.06 -0.07 0.02 -0.04 1.64 1.48 2yuvA16 LEU 37 HD13 -0.13 -0.01 0.09 -0.04 0.93 0.85 2yuvA16 LEU 37 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 2yuvA16 GLU 38 H -0.05 -0.03 0.18 -0.55 8.60 8.15 2yuvA16 GLU 38 HA -0.02 0.27 0.84 -0.75 4.29 4.63 2yuvA16 GLU 38 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.06 2yuvA16 GLU 38 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 2yuvA16 GLU 38 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2yuvA16 GLU 38 HG3 -0.01 0.09 0.00 -0.04 2.34 2.38 2yuvA16 VAL 39 H 0.04 0.23 0.18 -0.55 8.24 8.13 2yuvA16 VAL 39 HA 0.01 0.35 0.90 -0.75 4.13 4.64 2yuvA16 VAL 39 HB 0.07 -0.04 -0.10 -0.04 2.12 2.02 2yuvA16 VAL 39 HG13 0.03 0.03 -0.39 -0.04 0.97 0.61 2yuvA16 VAL 39 HG23 0.19 0.01 -0.03 -0.04 0.95 1.08 2yuvA16 LYS 40 H -0.03 0.24 0.21 -0.55 8.42 8.29 2yuvA16 LYS 40 HA 0.09 0.15 0.83 -0.75 4.32 4.63 2yuvA16 LYS 40 HB2 0.19 -0.02 0.07 -0.04 1.87 2.07 2yuvA16 LYS 40 HB3 -0.15 0.02 -0.03 -0.04 1.79 1.59 2yuvA16 LYS 40 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2yuvA16 LYS 40 HG3 0.05 0.12 -0.36 -0.04 1.46 1.24 2yuvA16 LYS 40 HD2 0.10 -0.03 -0.11 -0.04 1.69 1.61 2yuvA16 LYS 40 HD3 0.24 -0.02 -0.05 -0.04 1.68 1.81 2yuvA16 LYS 40 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2yuvA16 LYS 40 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2yuvA16 TRP 41 H 0.27 0.22 0.13 -0.55 7.97 8.05 2yuvA16 TRP 41 HA -0.16 0.16 0.82 -0.75 4.62 4.68 2yuvA16 TRP 41 HB2 -0.09 0.02 0.05 -0.04 3.23 3.17 2yuvA16 TRP 41 HB3 -0.21 0.02 -0.08 -0.04 3.23 2.92 2yuvA16 TRP 41 HD1 0.17 0.01 -0.14 -0.04 7.22 7.21 2yuvA16 TRP 41 HE1 -0.06 0.02 -0.23 -0.04 10.20 9.90 2yuvA16 TRP 41 HE3 -0.27 -0.00 -0.14 -0.04 7.59 7.13 2yuvA16 TRP 41 HZ2 -0.06 0.31 -0.17 -0.04 7.44 7.48 2yuvA16 TRP 41 HZ3 -0.13 -0.04 -0.13 -0.04 7.13 6.79 2yuvA16 TRP 41 HH2 0.03 0.00 -0.26 -0.04 7.19 6.92 2yuvA16 TYR 42 H -0.18 0.35 0.28 -0.55 8.29 8.18 2yuvA16 TYR 42 HA -0.13 0.27 0.95 -0.75 4.56 4.90 2yuvA16 TYR 42 HB2 -1.73 0.10 0.08 -0.04 3.06 1.47 2yuvA16 TYR 42 HB3 -0.19 -0.17 -0.14 -0.04 2.98 2.45 2yuvA16 TYR 42 HD2 -0.28 0.07 -0.32 -0.04 7.15 6.58 2yuvA16 TYR 42 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 2yuvA16 LYS 43 H 0.04 0.73 0.16 -0.55 8.42 8.79 2yuvA16 LYS 43 HA -0.19 0.16 0.88 -0.75 4.32 4.41 2yuvA16 LYS 43 HB2 -0.13 -0.01 -0.15 -0.04 1.87 1.54 2yuvA16 LYS 43 HB3 -0.06 0.06 0.06 -0.04 1.79 1.82 2yuvA16 LYS 43 HG2 -0.11 0.03 -0.26 -0.04 1.46 1.08 2yuvA16 LYS 43 HG3 -0.48 -0.04 -0.14 -0.04 1.46 0.77 2yuvA16 LYS 43 HD2 0.11 -0.04 -0.09 -0.04 1.69 1.63 2yuvA16 LYS 43 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 2yuvA16 LYS 43 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 2yuvA16 LYS 43 HE3 -0.01 0.13 -0.02 -0.04 2.99 3.05 2yuvA16 ASN 44 H -0.01 0.36 0.11 -0.55 8.53 8.44 2yuvA16 ASN 44 HA 0.00 0.04 0.35 -0.75 4.76 4.40 2yuvA16 ASN 44 HB2 -0.02 0.27 0.12 -0.04 2.88 3.22 2yuvA16 ASN 44 HB3 -0.01 0.00 0.20 -0.04 2.79 2.94 2yuvA16 ASN 44 HD21 -0.04 0.02 0.09 -0.04 7.03 7.06 2yuvA16 ASN 44 HD22 -0.08 -0.02 0.09 -0.04 7.74 7.69 2yuvA16 GLY 45 H 0.25 0.05 -0.16 -0.55 8.43 8.03 2yuvA16 GLY 45 HA2 0.17 -0.01 0.20 -0.51 4.01 3.86 2yuvA16 GLY 45 HA3 0.05 0.11 0.42 -0.51 4.01 4.09 2yuvA16 GLN 46 H 0.17 -0.06 -0.42 -0.55 8.47 7.62 2yuvA16 GLN 46 HA 0.13 0.12 0.77 -0.75 4.36 4.63 2yuvA16 GLN 46 HB2 0.04 0.25 -0.02 -0.04 2.15 2.39 2yuvA16 GLN 46 HB3 0.04 0.03 -0.07 -0.04 2.02 1.98 2yuvA16 GLN 46 HG2 0.05 0.17 -0.46 -0.04 2.40 2.12 2yuvA16 GLN 46 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.29 2yuvA16 GLN 46 HE21 0.03 0.02 0.00 -0.04 6.97 6.97 2yuvA16 GLN 46 HE22 0.03 -0.05 0.03 -0.04 7.69 7.65 2yuvA16 GLU 47 H 0.19 0.15 0.07 -0.55 8.60 8.46 2yuvA16 GLU 47 HA -0.44 0.05 0.45 -0.75 4.29 3.59 2yuvA16 GLU 47 HB2 0.21 -0.03 0.10 -0.04 2.09 2.33 2yuvA16 GLU 47 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 2yuvA16 GLU 47 HG2 -0.21 0.18 -0.13 -0.04 2.34 2.14 2yuvA16 GLU 47 HG3 -0.47 -0.03 0.03 -0.04 2.34 1.82 2yuvA16 ILE 48 H -0.34 0.60 0.44 -0.55 8.25 8.39 2yuvA16 ILE 48 HA -0.20 0.10 0.73 -0.75 4.18 4.06 2yuvA16 ILE 48 HB -0.11 0.00 0.01 -0.04 1.89 1.75 2yuvA16 ILE 48 HG12 -0.32 0.01 -0.12 -0.04 1.49 1.03 2yuvA16 ILE 48 HG13 -0.15 0.06 -0.06 -0.04 1.21 1.01 2yuvA16 ILE 48 HG23 -0.91 -0.01 -0.15 -0.04 0.93 -0.18 2yuvA16 ILE 48 HD13 -0.03 -0.06 -0.58 -0.04 0.88 0.18 2yuvA16 ARG 49 H -0.14 0.15 0.16 -0.55 8.46 8.07 2yuvA16 ARG 49 HA -0.24 0.23 0.94 -0.75 4.34 4.52 2yuvA16 ARG 49 HB2 -0.09 0.07 0.04 -0.04 1.90 1.87 2yuvA16 ARG 49 HB3 -0.08 0.02 -0.07 -0.04 1.80 1.63 2yuvA16 ARG 49 HG2 0.04 -0.07 -0.08 -0.04 1.67 1.52 2yuvA16 ARG 49 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 2yuvA16 ARG 49 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 2yuvA16 ARG 49 HD3 -0.04 -0.02 0.09 -0.04 3.22 3.21 2yuvA16 PRO 50 HA 0.12 0.11 0.51 -0.51 4.44 4.66 2yuvA16 PRO 50 HB2 -0.11 0.03 0.09 -0.04 2.28 2.25 2yuvA16 PRO 50 HB3 -0.64 -0.02 0.13 -0.04 2.02 1.45 2yuvA16 PRO 50 HG2 -0.19 0.02 0.19 -0.04 2.03 2.01 2yuvA16 PRO 50 HG3 -0.40 0.04 0.13 -0.04 2.03 1.76 2yuvA16 PRO 50 HD2 -0.25 0.08 0.24 -0.04 3.68 3.71 2yuvA16 PRO 50 HD3 -0.69 0.17 0.21 -0.04 3.65 3.29 2yuvA16 SER 51 H 0.20 0.54 0.48 -0.55 8.46 9.13 2yuvA16 SER 51 HA 0.03 0.13 0.59 -0.75 4.49 4.49 2yuvA16 SER 51 HB2 0.03 -0.05 0.16 -0.04 3.95 4.05 2yuvA16 SER 51 HB3 0.06 0.15 -0.31 -0.04 3.93 3.79 2yuvA16 THR 52 H 0.01 0.17 0.13 -0.55 8.28 8.04 2yuvA16 THR 52 HA -0.01 0.07 0.28 -0.75 4.39 3.98 2yuvA16 THR 52 HB -0.03 0.04 0.00 -0.04 4.32 4.30 2yuvA16 THR 52 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 2yuvA16 LYS 53 H -0.05 -0.06 -0.55 -0.55 8.42 7.20 2yuvA16 LYS 53 HA -0.16 0.05 0.54 -0.75 4.32 3.99 2yuvA16 LYS 53 HB2 -0.18 -0.02 0.04 -0.04 1.87 1.67 2yuvA16 LYS 53 HB3 -0.38 -0.03 0.07 -0.04 1.79 1.41 2yuvA16 LYS 53 HG2 -1.10 -0.03 -0.14 -0.04 1.46 0.16 2yuvA16 LYS 53 HG3 -0.33 0.07 0.08 -0.04 1.46 1.24 2yuvA16 LYS 53 HD2 -0.16 0.02 -0.02 -0.04 1.69 1.49 2yuvA16 LYS 53 HD3 -0.22 -0.04 -0.01 -0.04 1.68 1.37 2yuvA16 LYS 53 HE2 -0.28 -0.04 -0.06 -0.04 2.99 2.58 2yuvA16 LYS 53 HE3 -0.22 0.07 -0.07 -0.04 2.99 2.73 2yuvA16 TYR 54 H 0.01 -0.03 0.05 -0.55 8.29 7.76 2yuvA16 TYR 54 HA -0.06 0.42 1.00 -0.75 4.56 5.16 2yuvA16 TYR 54 HB2 0.15 0.02 0.27 -0.04 3.06 3.45 2yuvA16 TYR 54 HB3 0.08 -0.04 -0.08 -0.04 2.98 2.90 2yuvA16 TYR 54 HD2 -0.08 0.06 -0.03 -0.04 7.15 7.05 2yuvA16 TYR 54 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2yuvA16 ILE 55 H 0.07 0.44 0.27 -0.55 8.25 8.48 2yuvA16 ILE 55 HA 0.16 0.14 0.82 -0.75 4.18 4.55 2yuvA16 ILE 55 HB 0.27 -0.10 0.15 -0.04 1.89 2.16 2yuvA16 ILE 55 HG12 0.05 0.13 -0.16 -0.04 1.49 1.46 2yuvA16 ILE 55 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.06 2yuvA16 ILE 55 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.80 2yuvA16 ILE 55 HD13 0.01 0.06 -0.17 -0.04 0.88 0.74 2yuvA16 PHE 56 H 0.36 0.20 0.10 -0.55 8.34 8.45 2yuvA16 PHE 56 HA -0.11 0.27 0.77 -0.75 4.62 4.79 2yuvA16 PHE 56 HB2 -0.01 -0.02 0.16 -0.04 3.15 3.24 2yuvA16 PHE 56 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 2yuvA16 PHE 56 HD2 -0.02 0.01 -0.17 -0.04 7.28 7.05 2yuvA16 PHE 56 HE2 -0.00 -0.02 -0.23 -0.04 7.38 7.09 2yuvA16 PHE 56 HZ -0.23 0.02 -0.21 -0.04 7.32 6.86 2yuvA16 GLU 57 H 0.01 0.60 0.26 -0.55 8.60 8.92 2yuvA16 GLU 57 HA 0.13 0.16 0.95 -0.75 4.29 4.77 2yuvA16 GLU 57 HB2 0.13 -0.03 0.10 -0.04 2.09 2.26 2yuvA16 GLU 57 HB3 0.11 0.00 -0.06 -0.04 1.99 2.00 2yuvA16 GLU 57 HG2 0.11 0.06 -0.15 -0.04 2.34 2.31 2yuvA16 GLU 57 HG3 0.21 0.02 -0.31 -0.04 2.34 2.23 2yuvA16 HIS 58 H 0.18 0.21 0.10 -0.55 8.41 8.36 2yuvA16 HIS 58 HA 0.09 0.20 0.88 -0.75 4.63 5.05 2yuvA16 HIS 58 HB2 0.10 0.03 -0.03 -0.04 3.26 3.32 2yuvA16 HIS 58 HB3 0.08 0.01 0.14 -0.04 3.20 3.37 2yuvA16 HIS 58 HD2 0.04 0.00 0.04 -0.04 6.97 7.01 2yuvA16 HIS 58 HE1 0.03 0.18 0.02 -0.04 7.75 7.94 2yuvA16 LYS 59 H 0.01 0.59 0.10 -0.55 8.42 8.57 2yuvA16 LYS 59 HA -0.24 0.18 0.94 -0.75 4.32 4.45 2yuvA16 LYS 59 HB2 0.00 0.09 0.16 -0.04 1.87 2.08 2yuvA16 LYS 59 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.78 2yuvA16 LYS 59 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 2yuvA16 LYS 59 HG3 -0.02 0.00 -0.37 -0.04 1.46 1.03 2yuvA16 LYS 59 HD2 0.04 -0.00 -0.10 -0.04 1.69 1.59 2yuvA16 LYS 59 HD3 0.04 0.02 -0.07 -0.04 1.68 1.64 2yuvA16 LYS 59 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 2yuvA16 LYS 59 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2yuvA16 GLY 60 H -0.51 0.24 -0.06 -0.55 8.43 7.56 2yuvA16 GLY 60 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 2yuvA16 GLY 60 HA3 -0.02 0.05 0.41 -0.51 4.01 3.94 2yuvA16 CYS 61 H 0.03 0.35 0.33 -0.55 8.50 8.66 2yuvA16 CYS 61 HA 0.10 0.20 0.78 -0.75 4.58 4.90 2yuvA16 CYS 61 HB2 0.04 -0.01 0.17 -0.04 2.97 3.13 2yuvA16 CYS 61 HB3 0.04 0.09 0.17 -0.04 2.97 3.23 2yuvA16 GLN 62 H 0.10 0.14 -0.36 -0.55 8.47 7.81 2yuvA16 GLN 62 HA 0.11 0.36 0.90 -0.75 4.36 4.97 2yuvA16 GLN 62 HB2 0.06 0.02 -0.14 -0.04 2.15 2.05 2yuvA16 GLN 62 HB3 0.05 -0.01 0.16 -0.04 2.02 2.18 2yuvA16 GLN 62 HG2 0.08 -0.04 -0.29 -0.04 2.40 2.12 2yuvA16 GLN 62 HG3 0.08 0.02 -0.12 -0.04 2.39 2.34 2yuvA16 GLN 62 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 2yuvA16 GLN 62 HE22 0.04 -0.00 -0.05 -0.04 7.69 7.64 2yuvA16 ARG 63 H 0.18 0.44 0.12 -0.55 8.46 8.65 2yuvA16 ARG 63 HA 0.20 0.25 0.92 -0.75 4.34 4.96 2yuvA16 ARG 63 HB2 0.29 -0.02 0.05 -0.04 1.90 2.18 2yuvA16 ARG 63 HB3 0.49 0.01 -0.07 -0.04 1.80 2.19 2yuvA16 ARG 63 HG2 0.24 -0.01 -0.13 -0.04 1.67 1.74 2yuvA16 ARG 63 HG3 0.29 0.03 -0.11 -0.04 1.67 1.84 2yuvA16 ARG 63 HD2 0.25 0.00 -0.57 -0.04 3.22 2.86 2yuvA16 ARG 63 HD3 0.19 -0.00 -0.29 -0.04 3.22 3.08 2yuvA16 ILE 64 H 0.07 0.62 0.35 -0.55 8.25 8.74 2yuvA16 ILE 64 HA -0.04 0.36 0.94 -0.75 4.18 4.68 2yuvA16 ILE 64 HB -0.03 -0.03 0.07 -0.04 1.89 1.86 2yuvA16 ILE 64 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 2yuvA16 ILE 64 HG13 0.04 -0.08 -0.22 -0.04 1.21 0.90 2yuvA16 ILE 64 HG23 -0.54 -0.00 -0.17 -0.04 0.93 0.17 2yuvA16 ILE 64 HD13 0.07 0.05 -0.03 -0.04 0.88 0.93 2yuvA16 LEU 65 H -0.53 0.37 0.26 -0.55 8.37 7.93 2yuvA16 LEU 65 HA -0.76 0.32 0.88 -0.75 4.35 4.03 2yuvA16 LEU 65 HB2 -2.46 0.05 -0.25 -0.04 1.64 -1.06 2yuvA16 LEU 65 HB3 -1.48 -0.08 0.04 -0.04 1.64 0.08 2yuvA16 LEU 65 HG -1.69 -0.04 -0.17 -0.04 1.64 -0.30 2yuvA16 LEU 65 HD13 -0.53 -0.01 -0.44 -0.04 0.93 -0.09 2yuvA16 LEU 65 HD23 -1.32 -0.00 -0.18 -0.04 0.89 -0.65 2yuvA16 PHE 66 H -0.18 0.31 0.21 -0.55 8.34 8.13 2yuvA16 PHE 66 HA -0.10 0.32 1.03 -0.75 4.62 5.12 2yuvA16 PHE 66 HB2 -0.09 -0.05 0.19 -0.04 3.15 3.15 2yuvA16 PHE 66 HB3 -0.07 0.04 0.02 -0.04 3.06 3.01 2yuvA16 PHE 66 HD2 -0.05 0.19 -0.03 -0.04 7.28 7.35 2yuvA16 PHE 66 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 2yuvA16 PHE 66 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 2yuvA16 ILE 67 H -0.01 0.18 0.12 -0.55 8.25 7.98 2yuvA16 ILE 67 HA -0.20 0.37 0.99 -0.75 4.18 4.58 2yuvA16 ILE 67 HB -0.10 -0.13 0.08 -0.04 1.89 1.70 2yuvA16 ILE 67 HG12 0.04 0.06 -0.25 -0.04 1.49 1.30 2yuvA16 ILE 67 HG13 -0.36 -0.07 -0.31 -0.04 1.21 0.43 2yuvA16 ILE 67 HG23 -0.10 0.01 -0.16 -0.04 0.93 0.64 2yuvA16 ILE 67 HD13 -0.64 -0.00 -0.14 -0.04 0.88 0.05 2yuvA16 ASN 68 H -0.16 0.51 0.26 -0.55 8.53 8.59 2yuvA16 ASN 68 HA -0.03 0.23 0.79 -0.75 4.76 5.00 2yuvA16 ASN 68 HB2 -0.09 0.03 0.17 -0.04 2.88 2.95 2yuvA16 ASN 68 HB3 -0.05 -0.03 0.07 -0.04 2.79 2.73 2yuvA16 ASN 68 HD21 -0.06 0.28 0.10 -0.04 7.03 7.31 2yuvA16 ASN 68 HD22 -0.05 -0.07 -0.04 -0.04 7.74 7.54 2yuvA16 ASN 69 H -0.02 0.36 0.11 -0.55 8.53 8.44 2yuvA16 ASN 69 HA -0.01 0.05 0.28 -0.75 4.76 4.32 2yuvA16 ASN 69 HB2 -0.05 0.20 0.18 -0.04 2.88 3.17 2yuvA16 ASN 69 HB3 -0.02 -0.06 0.16 -0.04 2.79 2.83 2yuvA16 ASN 69 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 2yuvA16 ASN 69 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 2yuvA16 CYS 70 H 0.00 0.33 -0.27 -0.55 8.50 8.02 2yuvA16 CYS 70 HA 0.03 0.08 0.24 -0.75 4.58 4.18 2yuvA16 CYS 70 HB2 0.04 -0.10 -0.06 -0.04 2.97 2.82 2yuvA16 CYS 70 HB3 0.06 -0.01 -0.17 -0.04 2.97 2.81 2yuvA16 GLN 71 H 0.03 0.26 0.30 -0.55 8.47 8.52 2yuvA16 GLN 71 HA 0.03 0.10 0.86 -0.75 4.36 4.60 2yuvA16 GLN 71 HB2 0.02 0.23 0.13 -0.04 2.15 2.49 2yuvA16 GLN 71 HB3 0.03 -0.13 0.08 -0.04 2.02 1.96 2yuvA16 GLN 71 HG2 0.02 0.03 0.04 -0.04 2.40 2.46 2yuvA16 GLN 71 HG3 0.03 -0.14 0.17 -0.04 2.39 2.41 2yuvA16 GLN 71 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2yuvA16 GLN 71 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 2yuvA16 MET 72 H 0.04 0.19 0.20 -0.55 8.47 8.35 2yuvA16 MET 72 HA 0.07 0.19 0.41 -0.75 4.52 4.44 2yuvA16 MET 72 HB2 0.05 0.09 0.11 -0.04 2.15 2.36 2yuvA16 MET 72 HB3 0.04 -0.07 0.13 -0.04 2.03 2.09 2yuvA16 MET 72 HG2 0.05 -0.03 -0.02 -0.04 2.63 2.59 2yuvA16 MET 72 HG3 0.06 0.03 -0.19 -0.04 2.56 2.42 2yuvA16 MET 72 HE3 0.06 0.01 -0.04 -0.04 2.10 2.08 2yuvA16 THR 73 H 0.04 0.03 -0.20 -0.55 8.28 7.60 2yuvA16 THR 73 HA 0.03 0.16 0.47 -0.75 4.39 4.29 2yuvA16 THR 73 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 2yuvA16 THR 73 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2yuvA16 ASP 74 H 0.04 0.11 -0.53 -0.55 8.40 7.47 2yuvA16 ASP 74 HA 0.03 0.10 0.49 -0.75 4.63 4.51 2yuvA16 ASP 74 HB2 0.05 -0.04 0.23 -0.04 2.71 2.91 2yuvA16 ASP 74 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.68 2yuvA16 ASP 75 H 0.06 0.28 -0.23 -0.55 8.40 7.96 2yuvA16 ASP 75 HA 0.12 -0.14 0.33 -0.75 4.63 4.20 2yuvA16 ASP 75 HB2 0.06 0.25 0.14 -0.04 2.71 3.12 2yuvA16 ASP 75 HB3 0.08 -0.03 0.18 -0.04 2.70 2.89 2yuvA16 SER 76 H 0.09 0.06 0.28 -0.55 8.46 8.35 2yuvA16 SER 76 HA -0.08 0.20 0.84 -0.75 4.49 4.69 2yuvA16 SER 76 HB2 -0.40 -0.02 -0.01 -0.04 3.95 3.48 2yuvA16 SER 76 HB3 -0.24 -0.15 0.06 -0.04 3.93 3.56 2yuvA16 GLU 77 H -0.12 0.15 0.17 -0.55 8.60 8.25 2yuvA16 GLU 77 HA 0.03 0.22 0.93 -0.75 4.29 4.72 2yuvA16 GLU 77 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 2yuvA16 GLU 77 HB3 -0.01 -0.08 0.22 -0.04 1.99 2.08 2yuvA16 GLU 77 HG2 0.06 0.07 -0.04 -0.04 2.34 2.39 2yuvA16 GLU 77 HG3 0.02 0.02 -0.02 -0.04 2.34 2.33 2yuvA16 TYR 78 H 0.33 0.27 0.28 -0.55 8.29 8.62 2yuvA16 TYR 78 HA 0.07 0.25 0.86 -0.75 4.56 4.98 2yuvA16 TYR 78 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 2yuvA16 TYR 78 HB3 -0.00 0.00 0.04 -0.04 2.98 2.97 2yuvA16 TYR 78 HD2 -0.06 0.03 -0.03 -0.04 7.15 7.05 2yuvA16 TYR 78 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2yuvA16 TYR 79 H -0.01 0.39 0.32 -0.55 8.29 8.44 2yuvA16 TYR 79 HA -0.04 0.13 0.91 -0.75 4.56 4.81 2yuvA16 TYR 79 HB2 -0.05 0.22 0.09 -0.04 3.06 3.28 2yuvA16 TYR 79 HB3 -0.01 -0.03 -0.17 -0.04 2.98 2.73 2yuvA16 TYR 79 HD2 -0.02 0.08 -0.17 -0.04 7.15 7.00 2yuvA16 TYR 79 HE2 -0.17 -0.14 -0.10 -0.04 6.85 6.41 2yuvA16 VAL 80 H -0.20 0.23 0.23 -0.55 8.24 7.95 2yuvA16 VAL 80 HA -0.31 0.44 1.11 -0.75 4.13 4.61 2yuvA16 VAL 80 HB -1.19 -0.03 -0.05 -0.04 2.12 0.81 2yuvA16 VAL 80 HG13 -0.58 -0.03 -0.02 -0.04 0.97 0.30 2yuvA16 VAL 80 HG23 -0.63 -0.03 -0.10 -0.04 0.95 0.14 2yuvA16 THR 81 H 0.03 0.35 0.32 -0.55 8.28 8.43 2yuvA16 THR 81 HA 0.25 0.19 1.15 -0.75 4.39 5.23 2yuvA16 THR 81 HB 0.12 0.07 -0.04 -0.04 4.32 4.43 2yuvA16 THR 81 HG23 0.17 -0.01 -0.27 -0.04 1.22 1.07 2yuvA16 ALA 82 H 0.28 0.75 0.19 -0.55 8.40 9.07 2yuvA16 ALA 82 HA -0.10 0.40 0.97 -0.75 4.34 4.86 2yuvA16 ALA 82 HB3 -0.96 -0.04 -0.03 -0.04 1.41 0.34 2yuvA16 GLY 83 H -0.04 0.20 0.06 -0.55 8.43 8.12 2yuvA16 GLY 83 HA2 -0.03 0.06 0.38 -0.51 4.01 3.91 2yuvA16 GLY 83 HA3 -0.06 0.03 0.58 -0.51 4.01 4.06 2yuvA16 ASP 84 H -0.02 0.17 0.23 -0.55 8.40 8.23 2yuvA16 ASP 84 HA 0.01 0.22 0.82 -0.75 4.63 4.94 2yuvA16 ASP 84 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 2yuvA16 ASP 84 HB3 0.01 0.02 0.21 -0.04 2.70 2.89 2yuvA16 GLU 85 H 0.04 0.27 -0.41 -0.55 8.60 7.96 2yuvA16 GLU 85 HA 0.08 0.21 0.76 -0.75 4.29 4.58 2yuvA16 GLU 85 HB2 0.12 0.01 0.05 -0.04 2.09 2.23 2yuvA16 GLU 85 HB3 0.21 0.01 0.09 -0.04 1.99 2.25 2yuvA16 GLU 85 HG2 0.03 -0.07 -0.51 -0.04 2.34 1.76 2yuvA16 GLU 85 HG3 0.06 -0.21 -0.04 -0.04 2.34 2.11 2yuvA16 LYS 86 H 0.11 0.29 0.20 -0.55 8.42 8.46 2yuvA16 LYS 86 HA 0.17 0.11 0.69 -0.75 4.32 4.54 2yuvA16 LYS 86 HB2 0.12 0.18 0.04 -0.04 1.87 2.18 2yuvA16 LYS 86 HB3 0.12 -0.00 -0.31 -0.04 1.79 1.55 2yuvA16 LYS 86 HG2 0.02 -0.06 -0.13 -0.04 1.46 1.26 2yuvA16 LYS 86 HG3 0.01 0.03 -0.39 -0.04 1.46 1.07 2yuvA16 LYS 86 HD2 0.11 0.03 -0.19 -0.04 1.69 1.59 2yuvA16 LYS 86 HD3 -0.00 -0.02 -0.16 -0.04 1.68 1.47 2yuvA16 LYS 86 HE2 -0.22 -0.01 -0.12 -0.04 2.99 2.59 2yuvA16 LYS 86 HE3 -0.09 -0.02 -0.12 -0.04 2.99 2.73 2yuvA16 CYS 87 H -0.23 0.47 0.34 -0.55 8.50 8.54 2yuvA16 CYS 87 HA -0.07 0.21 0.95 -0.75 4.58 4.91 2yuvA16 CYS 87 HB2 -0.13 0.09 0.20 -0.04 2.97 3.09 2yuvA16 CYS 87 HB3 -0.27 -0.03 -0.04 -0.04 2.97 2.59 2yuvA16 SER 88 H -0.03 0.24 0.25 -0.55 8.46 8.38 2yuvA16 SER 88 HA 0.08 0.23 1.05 -0.75 4.49 5.10 2yuvA16 SER 88 HB2 0.01 -0.03 0.01 -0.04 3.95 3.89 2yuvA16 SER 88 HB3 0.05 0.05 0.03 -0.04 3.93 4.01 2yuvA16 THR 89 H 0.13 0.60 0.34 -0.55 8.28 8.80 2yuvA16 THR 89 HA 0.10 0.20 0.67 -0.75 4.39 4.61 2yuvA16 THR 89 HB 0.16 0.13 -0.24 -0.04 4.32 4.32 2yuvA16 THR 89 HG23 0.25 -0.01 -0.16 -0.04 1.22 1.26 2yuvA16 GLU 90 H 0.11 0.29 0.03 -0.55 8.60 8.49 2yuvA16 GLU 90 HA -0.02 0.16 0.99 -0.75 4.29 4.67 2yuvA16 GLU 90 HB2 -0.02 0.13 0.16 -0.04 2.09 2.32 2yuvA16 GLU 90 HB3 -0.60 0.01 -0.08 -0.04 1.99 1.28 2yuvA16 GLU 90 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.10 2yuvA16 GLU 90 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2yuvA16 LEU 91 H -0.05 0.33 0.12 -0.55 8.37 8.22 2yuvA16 LEU 91 HA 0.08 0.04 0.87 -0.75 4.35 4.59 2yuvA16 LEU 91 HB2 0.27 0.01 -0.01 -0.04 1.64 1.87 2yuvA16 LEU 91 HB3 0.25 0.04 0.20 -0.04 1.64 2.09 2yuvA16 LEU 91 HG 0.13 0.01 -0.12 -0.04 1.64 1.63 2yuvA16 LEU 91 HD13 0.13 -0.01 -0.29 -0.04 0.93 0.72 2yuvA16 LEU 91 HD23 0.18 -0.01 -0.21 -0.04 0.89 0.80 2yuvA16 PHE 92 H 0.17 0.30 -0.01 -0.55 8.34 8.25 2yuvA16 PHE 92 HA 0.09 0.20 0.90 -0.75 4.62 5.06 2yuvA16 PHE 92 HB2 0.08 0.32 0.33 -0.04 3.15 3.83 2yuvA16 PHE 92 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 2yuvA16 PHE 92 HD2 0.07 0.07 -0.02 -0.04 7.28 7.36 2yuvA16 PHE 92 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 2yuvA16 PHE 92 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 2yuvA16 VAL 93 H 0.16 0.26 -0.06 -0.55 8.24 8.06 2yuvA16 VAL 93 HA 0.12 0.18 0.77 -0.75 4.13 4.46 2yuvA16 VAL 93 HB 0.10 -0.09 -0.23 -0.04 2.12 1.86 2yuvA16 VAL 93 HG13 0.09 -0.04 -0.31 -0.04 0.97 0.67 2yuvA16 VAL 93 HG23 0.07 -0.00 -0.41 -0.04 0.95 0.56 2yuvA16 ARG 94 H 0.09 0.57 0.27 -0.55 8.46 8.84 2yuvA16 ARG 94 HA 0.07 0.05 0.33 -0.75 4.34 4.03 2yuvA16 ARG 94 HB2 0.05 -0.07 0.05 -0.04 1.90 1.89 2yuvA16 ARG 94 HB3 0.04 -0.11 0.07 -0.04 1.80 1.75 2yuvA16 ARG 94 HG2 0.04 0.00 -0.00 -0.04 1.67 1.67 2yuvA16 ARG 94 HG3 0.07 0.11 0.05 -0.04 1.67 1.87 2yuvA16 ARG 94 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 2yuvA16 ARG 94 HD3 0.04 -0.04 -0.11 -0.04 3.22 3.07 2yuvA16 SER 95 H 0.04 0.05 0.11 -0.55 8.46 8.12 2yuvA16 SER 95 HA 0.03 0.18 1.01 -0.75 4.49 4.96 2yuvA16 SER 95 HB2 0.04 0.04 0.04 -0.04 3.95 4.02 2yuvA16 SER 95 HB3 0.03 -0.08 0.19 -0.04 3.93 4.02 2yuvA16 GLY 96 H 0.02 0.10 0.06 -0.55 8.43 8.07 2yuvA16 GLY 96 HA2 0.02 0.05 0.40 -0.51 4.01 3.96 2yuvA16 GLY 96 HA3 0.01 0.17 0.43 -0.51 4.01 4.11 2yuvA16 PRO 97 HA 0.01 0.09 0.44 -0.51 4.44 4.46 2yuvA16 PRO 97 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 2yuvA16 PRO 97 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2yuvA16 PRO 97 HG2 0.01 0.04 0.09 -0.04 2.03 2.12 2yuvA16 PRO 97 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 2yuvA16 PRO 97 HD2 0.01 0.15 0.21 -0.04 3.68 4.02 2yuvA16 PRO 97 HD3 0.01 0.09 0.13 -0.04 3.65 3.85 2yuvA16 SER 98 H 0.01 0.07 -0.17 -0.55 8.46 7.82 2yuvA16 SER 98 HA 0.01 0.03 0.50 -0.75 4.49 4.27 2yuvA16 SER 98 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 2yuvA16 SER 98 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2yuvA16 SER 99 H 0.01 0.16 0.27 -0.55 8.46 8.34 2yuvA16 SER 99 HA 0.01 0.05 0.28 -0.75 4.49 4.07 2yuvA16 SER 99 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2yuvA16 SER 99 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2yuvA16 GLY 100 H 0.01 0.11 0.07 -0.55 8.43 8.06 2yuvA16 GLY 100 HA2 0.01 0.01 0.21 -0.51 4.01 3.72 2yuvA16 GLY 100 HA3 0.01 0.09 0.23 -0.51 4.01 3.83