============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 14 0.900 -11.519 -2.843 1.228 -99.200 -91.000 TRP 29 1.040 -2.732 -1.175 -3.165 -99.200 -91.000 TRP6 29 1.020 -0.755 -2.191 -3.923 -99.200 -91.000 TYR 43 0.840 -0.751 2.568 -2.285 -99.200 -91.000 TYR 47 0.840 10.872 -10.019 0.072 -99.200 -91.000 TRP 55 1.040 9.558 -4.934 7.331 -99.200 -91.000 TRP6 55 1.020 7.580 -6.053 6.737 -99.200 -91.000 PHE 68 1.000 5.081 -6.071 -7.319 -99.200 -91.000 PHE 81 1.000 4.253 -11.267 0.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5yA12 GLY 1 HA2 -0.00 -0.07 0.13 -0.51 4.01 3.56 1x5yA12 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.59 1x5yA12 SER 2 H -0.00 0.00 0.10 -0.55 8.46 8.01 1x5yA12 SER 2 HA -0.00 0.12 0.51 -0.75 4.49 4.36 1x5yA12 SER 2 HB2 -0.00 -0.08 0.19 -0.04 3.95 4.01 1x5yA12 SER 2 HB3 -0.01 0.01 0.00 -0.04 3.93 3.90 1x5yA12 SER 3 H -0.00 -0.03 0.07 -0.55 8.46 7.95 1x5yA12 SER 3 HA -0.01 0.06 0.48 -0.75 4.49 4.28 1x5yA12 SER 3 HB2 -0.01 0.07 0.07 -0.04 3.95 4.05 1x5yA12 SER 3 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 1x5yA12 GLY 4 H -0.01 0.08 0.12 -0.55 8.43 8.08 1x5yA12 GLY 4 HA2 -0.01 0.22 0.72 -0.51 4.01 4.43 1x5yA12 GLY 4 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 1x5yA12 SER 5 H -0.01 0.20 0.00 -0.55 8.46 8.11 1x5yA12 SER 5 HA -0.01 0.17 0.83 -0.75 4.49 4.73 1x5yA12 SER 5 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1x5yA12 SER 5 HB3 -0.01 0.06 -0.11 -0.04 3.93 3.83 1x5yA12 SER 6 H -0.01 0.28 -0.00 -0.55 8.46 8.18 1x5yA12 SER 6 HA -0.01 0.13 0.81 -0.75 4.49 4.66 1x5yA12 SER 6 HB2 -0.01 -0.09 -0.13 -0.04 3.95 3.68 1x5yA12 SER 6 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.88 1x5yA12 GLY 7 H -0.01 0.16 0.13 -0.55 8.43 8.17 1x5yA12 GLY 7 HA2 -0.02 0.22 0.91 -0.51 4.01 4.61 1x5yA12 GLY 7 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 1x5yA12 PRO 8 HA -0.04 -0.01 0.45 -0.51 4.44 4.33 1x5yA12 PRO 8 HB2 -0.05 0.12 -0.18 -0.04 2.28 2.13 1x5yA12 PRO 8 HB3 -0.05 -0.03 -0.24 -0.04 2.02 1.65 1x5yA12 PRO 8 HG2 -0.03 -0.00 0.04 -0.04 2.03 1.99 1x5yA12 PRO 8 HG3 -0.03 0.11 0.03 -0.04 2.03 2.09 1x5yA12 PRO 8 HD2 -0.02 0.05 0.19 -0.04 3.68 3.86 1x5yA12 PRO 8 HD3 -0.02 0.15 0.23 -0.04 3.65 3.97 1x5yA12 THR 9 H -0.06 0.02 0.05 -0.55 8.28 7.74 1x5yA12 THR 9 HA -0.02 0.29 0.52 -0.75 4.39 4.42 1x5yA12 THR 9 HB -0.03 -0.04 0.07 -0.04 4.32 4.27 1x5yA12 THR 9 HG23 -0.05 -0.02 0.10 -0.04 1.22 1.21 1x5yA12 SER 10 H 0.01 0.14 0.14 -0.55 8.46 8.20 1x5yA12 SER 10 HA 0.00 0.06 0.49 -0.75 4.49 4.29 1x5yA12 SER 10 HB2 0.03 -0.28 0.21 -0.04 3.95 3.87 1x5yA12 SER 10 HB3 0.03 0.17 0.05 -0.04 3.93 4.14 1x5yA12 ALA 11 H 0.00 0.02 0.20 -0.55 8.40 8.07 1x5yA12 ALA 11 HA 0.02 0.04 0.37 -0.75 4.34 4.01 1x5yA12 ALA 11 HB3 -0.02 0.08 0.11 -0.04 1.41 1.55 1x5yA12 PRO 12 HA 0.05 0.19 0.53 -0.51 4.44 4.70 1x5yA12 PRO 12 HB2 -0.42 -0.03 -0.00 -0.04 2.28 1.79 1x5yA12 PRO 12 HB3 -0.83 0.05 0.05 -0.04 2.02 1.25 1x5yA12 PRO 12 HG2 -0.25 -0.01 0.10 -0.04 2.03 1.83 1x5yA12 PRO 12 HG3 -0.20 -0.10 -0.15 -0.04 2.03 1.54 1x5yA12 PRO 12 HD2 -0.05 0.25 0.30 -0.04 3.68 4.14 1x5yA12 PRO 12 HD3 0.06 -0.01 0.24 -0.04 3.65 3.90 1x5yA12 GLN 13 H 0.09 0.39 0.24 -0.55 8.47 8.64 1x5yA12 GLN 13 HA 0.05 0.17 0.75 -0.75 4.36 4.57 1x5yA12 GLN 13 HB2 0.17 -0.05 0.03 -0.04 2.15 2.26 1x5yA12 GLN 13 HB3 0.06 0.08 -0.01 -0.04 2.02 2.11 1x5yA12 GLN 13 HG2 0.09 0.13 -0.29 -0.04 2.40 2.29 1x5yA12 GLN 13 HG3 0.15 0.04 -0.10 -0.04 2.39 2.44 1x5yA12 GLN 13 HE21 0.10 0.17 -0.10 -0.04 6.97 7.09 1x5yA12 GLN 13 HE22 0.09 -0.06 -0.07 -0.04 7.69 7.61 1x5yA12 HIS 14 H -0.01 0.17 0.15 -0.55 8.41 8.18 1x5yA12 HIS 14 HA 0.05 0.02 0.30 -0.75 4.63 4.25 1x5yA12 HIS 14 HB2 0.07 0.17 -0.23 -0.04 3.26 3.23 1x5yA12 HIS 14 HB3 0.04 0.04 0.16 -0.04 3.20 3.40 1x5yA12 HIS 14 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.78 1x5yA12 HIS 14 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1x5yA12 LEU 15 H 0.09 0.04 -0.17 -0.55 8.37 7.78 1x5yA12 LEU 15 HA 0.22 0.35 0.74 -0.75 4.35 4.90 1x5yA12 LEU 15 HB2 0.15 -0.07 -0.11 -0.04 1.64 1.57 1x5yA12 LEU 15 HB3 0.07 0.11 0.10 -0.04 1.64 1.88 1x5yA12 LEU 15 HG 0.16 -0.00 -0.29 -0.04 1.64 1.47 1x5yA12 LEU 15 HD13 0.37 -0.02 -0.25 -0.04 0.93 0.98 1x5yA12 LEU 15 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1x5yA12 THR 16 H 0.11 0.64 0.36 -0.55 8.28 8.84 1x5yA12 THR 16 HA 0.09 0.14 0.84 -0.75 4.39 4.71 1x5yA12 THR 16 HB 0.05 0.00 0.05 -0.04 4.32 4.38 1x5yA12 THR 16 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.94 1x5yA12 VAL 17 H 0.07 0.18 0.15 -0.55 8.24 8.10 1x5yA12 VAL 17 HA 0.07 0.23 0.98 -0.75 4.13 4.65 1x5yA12 VAL 17 HB 0.08 0.01 0.17 -0.04 2.12 2.33 1x5yA12 VAL 17 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 1x5yA12 VAL 17 HG23 0.18 0.01 -0.03 -0.04 0.95 1.06 1x5yA12 GLU 18 H 0.02 0.21 0.04 -0.55 8.60 8.32 1x5yA12 GLU 18 HA 0.01 0.15 0.57 -0.75 4.29 4.26 1x5yA12 GLU 18 HB2 -0.02 -0.07 0.01 -0.04 2.09 1.97 1x5yA12 GLU 18 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.90 1x5yA12 GLU 18 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.14 1x5yA12 GLU 18 HG3 -0.04 0.02 -0.08 -0.04 2.34 2.20 1x5yA12 ASP 19 H -0.00 0.19 0.17 -0.55 8.40 8.21 1x5yA12 ASP 19 HA 0.01 0.23 0.66 -0.75 4.63 4.77 1x5yA12 ASP 19 HB2 -0.02 0.04 -0.26 -0.04 2.71 2.44 1x5yA12 ASP 19 HB3 -0.02 -0.07 -0.11 -0.04 2.70 2.46 1x5yA12 VAL 20 H 0.01 0.30 0.17 -0.55 8.24 8.16 1x5yA12 VAL 20 HA 0.01 0.01 1.01 -0.75 4.13 4.41 1x5yA12 VAL 20 HB 0.03 0.17 0.16 -0.04 2.12 2.44 1x5yA12 VAL 20 HG13 0.06 0.05 0.05 -0.04 0.97 1.09 1x5yA12 VAL 20 HG23 0.07 0.05 -0.17 -0.04 0.95 0.85 1x5yA12 THR 21 H -0.00 0.74 0.30 -0.55 8.28 8.77 1x5yA12 THR 21 HA -0.01 0.14 0.74 -0.75 4.39 4.51 1x5yA12 THR 21 HB -0.02 -0.23 0.14 -0.04 4.32 4.17 1x5yA12 THR 21 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 1x5yA12 ASP 22 H -0.01 0.08 0.16 -0.55 8.40 8.09 1x5yA12 ASP 22 HA 0.00 0.16 0.57 -0.75 4.63 4.61 1x5yA12 ASP 22 HB2 -0.01 -0.07 0.16 -0.04 2.71 2.76 1x5yA12 ASP 22 HB3 -0.00 0.09 0.08 -0.04 2.70 2.83 1x5yA12 THR 23 H -0.01 0.00 0.10 -0.55 8.28 7.82 1x5yA12 THR 23 HA -0.01 0.44 0.84 -0.75 4.39 4.91 1x5yA12 THR 23 HB -0.01 -0.15 0.26 -0.04 4.32 4.38 1x5yA12 THR 23 HG23 -0.00 0.07 -0.04 -0.04 1.22 1.21 1x5yA12 THR 24 H -0.02 0.05 -0.24 -0.55 8.28 7.53 1x5yA12 THR 24 HA -0.06 0.37 0.70 -0.75 4.39 4.65 1x5yA12 THR 24 HB -0.07 0.06 -0.01 -0.04 4.32 4.25 1x5yA12 THR 24 HG23 -0.06 0.07 -0.07 -0.04 1.22 1.11 1x5yA12 THR 25 H -0.11 0.59 0.25 -0.55 8.28 8.47 1x5yA12 THR 25 HA -0.03 0.01 0.86 -0.75 4.39 4.48 1x5yA12 THR 25 HB -0.13 -0.02 -0.13 -0.04 4.32 4.00 1x5yA12 THR 25 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 1x5yA12 THR 26 H -0.04 0.70 0.42 -0.55 8.28 8.82 1x5yA12 THR 26 HA -0.10 0.27 1.18 -0.75 4.39 4.98 1x5yA12 THR 26 HB -0.04 -0.21 0.21 -0.04 4.32 4.24 1x5yA12 THR 26 HG23 -0.07 0.02 0.04 -0.04 1.22 1.17 1x5yA12 LEU 27 H -0.04 0.50 0.45 -0.55 8.37 8.72 1x5yA12 LEU 27 HA 0.05 0.29 1.04 -0.75 4.35 4.97 1x5yA12 LEU 27 HB2 0.18 -0.08 -0.01 -0.04 1.64 1.69 1x5yA12 LEU 27 HB3 0.23 0.03 -0.02 -0.04 1.64 1.84 1x5yA12 LEU 27 HG -0.09 -0.08 -0.68 -0.04 1.64 0.75 1x5yA12 LEU 27 HD13 -0.06 -0.01 -0.25 -0.04 0.93 0.56 1x5yA12 LEU 27 HD23 0.13 0.03 -0.11 -0.04 0.89 0.90 1x5yA12 LYS 28 H 0.09 0.43 0.25 -0.55 8.42 8.64 1x5yA12 LYS 28 HA -0.27 0.15 0.91 -0.75 4.32 4.35 1x5yA12 LYS 28 HB2 -0.05 -0.15 -0.22 -0.04 1.87 1.41 1x5yA12 LYS 28 HB3 -0.02 0.02 0.13 -0.04 1.79 1.87 1x5yA12 LYS 28 HG2 -0.21 0.31 0.25 -0.04 1.46 1.77 1x5yA12 LYS 28 HG3 -0.15 -0.08 0.14 -0.04 1.46 1.33 1x5yA12 LYS 28 HD2 -0.05 -0.07 0.00 -0.04 1.69 1.53 1x5yA12 LYS 28 HD3 -0.07 0.07 0.02 -0.04 1.68 1.66 1x5yA12 LYS 28 HE2 -0.09 -0.05 0.01 -0.04 2.99 2.82 1x5yA12 LYS 28 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 1x5yA12 TRP 29 H -0.58 0.32 0.01 -0.55 7.97 7.17 1x5yA12 TRP 29 HA 0.00 0.39 0.54 -0.75 4.62 4.80 1x5yA12 TRP 29 HB2 -0.14 0.01 0.01 -0.04 3.23 3.07 1x5yA12 TRP 29 HB3 -0.10 -0.11 -0.19 -0.04 3.23 2.78 1x5yA12 TRP 29 HD1 -0.27 0.18 -0.35 -0.04 7.22 6.74 1x5yA12 TRP 29 HE1 -0.24 0.10 -0.19 -0.04 10.20 9.83 1x5yA12 TRP 29 HE3 -0.07 -0.03 -0.29 -0.04 7.59 7.16 1x5yA12 TRP 29 HZ2 0.14 0.19 -0.15 -0.04 7.44 7.57 1x5yA12 TRP 29 HZ3 0.03 -0.05 -0.33 -0.04 7.13 6.73 1x5yA12 TRP 29 HH2 0.04 0.01 -0.26 -0.04 7.19 6.93 1x5yA12 ARG 30 H 0.37 0.36 0.28 -0.55 8.46 8.92 1x5yA12 ARG 30 HA 0.07 0.17 0.96 -0.75 4.34 4.78 1x5yA12 ARG 30 HB2 0.14 0.00 -0.07 -0.04 1.90 1.94 1x5yA12 ARG 30 HB3 0.04 0.10 0.03 -0.04 1.80 1.92 1x5yA12 ARG 30 HG2 -0.04 0.14 0.01 -0.04 1.67 1.74 1x5yA12 ARG 30 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.40 1x5yA12 ARG 30 HD2 -0.11 0.03 0.03 -0.04 3.22 3.13 1x5yA12 ARG 30 HD3 -0.20 -0.04 0.00 -0.04 3.22 2.94 1x5yA12 PRO 31 HA 0.35 0.11 0.53 -0.51 4.44 4.92 1x5yA12 PRO 31 HB2 0.12 0.12 0.02 -0.04 2.28 2.51 1x5yA12 PRO 31 HB3 0.20 0.01 0.08 -0.04 2.02 2.27 1x5yA12 PRO 31 HG2 0.06 0.03 0.07 -0.04 2.03 2.14 1x5yA12 PRO 31 HG3 0.08 0.01 0.07 -0.04 2.03 2.14 1x5yA12 PRO 31 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1x5yA12 PRO 31 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 1x5yA12 PRO 32 HA 0.09 0.16 0.44 -0.51 4.44 4.62 1x5yA12 PRO 32 HB2 0.05 -0.28 -0.01 -0.04 2.28 2.00 1x5yA12 PRO 32 HB3 0.09 0.41 0.03 -0.04 2.02 2.51 1x5yA12 PRO 32 HG2 0.05 -0.07 -0.09 -0.04 2.03 1.89 1x5yA12 PRO 32 HG3 0.09 0.18 -0.00 -0.04 2.03 2.26 1x5yA12 PRO 32 HD2 0.15 0.05 0.13 -0.04 3.68 3.97 1x5yA12 PRO 32 HD3 0.35 0.15 0.17 -0.04 3.65 4.29 1x5yA12 ASP 33 H 0.04 0.05 0.15 -0.55 8.40 8.10 1x5yA12 ASP 33 HA 0.03 0.27 0.88 -0.75 4.63 5.06 1x5yA12 ASP 33 HB2 0.03 -0.02 0.10 -0.04 2.71 2.79 1x5yA12 ASP 33 HB3 0.02 0.00 -0.05 -0.04 2.70 2.63 1x5yA12 ARG 34 H 0.03 -0.01 0.06 -0.55 8.46 7.99 1x5yA12 ARG 34 HA 0.01 0.23 0.90 -0.75 4.34 4.72 1x5yA12 ARG 34 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 1x5yA12 ARG 34 HB3 0.01 0.02 0.23 -0.04 1.80 2.01 1x5yA12 ARG 34 HG2 0.00 0.04 -0.03 -0.04 1.67 1.64 1x5yA12 ARG 34 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 1x5yA12 ARG 34 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1x5yA12 ARG 34 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1x5yA12 ILE 35 H 0.01 0.28 -0.23 -0.55 8.25 7.76 1x5yA12 ILE 35 HA -0.00 0.05 0.36 -0.75 4.18 3.84 1x5yA12 ILE 35 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 1x5yA12 ILE 35 HG12 0.02 0.01 -0.24 -0.04 1.49 1.25 1x5yA12 ILE 35 HG13 0.02 0.03 -0.07 -0.04 1.21 1.15 1x5yA12 ILE 35 HG23 -0.00 0.01 -0.24 -0.04 0.93 0.65 1x5yA12 ILE 35 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 1x5yA12 GLY 36 H 0.00 0.14 -0.00 -0.55 8.43 8.02 1x5yA12 GLY 36 HA2 -0.00 0.01 0.21 -0.51 4.01 3.72 1x5yA12 GLY 36 HA3 -0.01 0.23 0.88 -0.51 4.01 4.60 1x5yA12 ALA 37 H -0.01 0.24 0.17 -0.55 8.40 8.25 1x5yA12 ALA 37 HA -0.00 0.19 0.93 -0.75 4.34 4.70 1x5yA12 ALA 37 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1x5yA12 GLY 38 H -0.00 0.16 0.07 -0.55 8.43 8.11 1x5yA12 GLY 38 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 1x5yA12 GLY 38 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1x5yA12 GLY 39 H -0.01 0.68 -0.03 -0.55 8.43 8.52 1x5yA12 GLY 39 HA2 -0.01 -0.02 0.07 -0.51 4.01 3.53 1x5yA12 GLY 39 HA3 -0.00 0.18 0.72 -0.51 4.01 4.39 1x5yA12 ILE 40 H -0.01 0.22 0.12 -0.55 8.25 8.03 1x5yA12 ILE 40 HA -0.07 0.17 1.07 -0.75 4.18 4.60 1x5yA12 ILE 40 HB -0.09 0.00 -0.00 -0.04 1.89 1.75 1x5yA12 ILE 40 HG12 -0.23 -0.02 -0.02 -0.04 1.49 1.18 1x5yA12 ILE 40 HG13 -0.21 0.12 0.24 -0.04 1.21 1.32 1x5yA12 ILE 40 HG23 -0.00 0.01 0.07 -0.04 0.93 0.96 1x5yA12 ILE 40 HD13 -0.50 -0.02 0.04 -0.04 0.88 0.36 1x5yA12 ASP 41 H -0.07 0.26 0.23 -0.55 8.40 8.27 1x5yA12 ASP 41 HA -0.02 0.04 0.37 -0.75 4.63 4.27 1x5yA12 ASP 41 HB2 -0.04 -0.06 0.05 -0.04 2.71 2.61 1x5yA12 ASP 41 HB3 -0.05 0.03 -0.13 -0.04 2.70 2.51 1x5yA12 GLY 42 H -0.13 0.20 -0.04 -0.55 8.43 7.92 1x5yA12 GLY 42 HA2 0.06 0.09 0.26 -0.51 4.01 3.92 1x5yA12 GLY 42 HA3 0.05 0.24 0.48 -0.51 4.01 4.27 1x5yA12 TYR 43 H 0.20 0.44 0.17 -0.55 8.29 8.55 1x5yA12 TYR 43 HA -0.15 0.12 0.99 -0.75 4.56 4.77 1x5yA12 TYR 43 HB2 0.15 0.06 -0.04 -0.04 3.06 3.19 1x5yA12 TYR 43 HB3 -0.70 -0.04 -0.21 -0.04 2.98 1.98 1x5yA12 TYR 43 HD2 -0.01 -0.00 -0.45 -0.04 7.15 6.65 1x5yA12 TYR 43 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 1x5yA12 LEU 44 H -0.06 1.14 0.41 -0.55 8.37 9.31 1x5yA12 LEU 44 HA -0.07 0.13 0.87 -0.75 4.35 4.52 1x5yA12 LEU 44 HB2 -0.08 0.08 0.12 -0.04 1.64 1.73 1x5yA12 LEU 44 HB3 -0.07 0.01 -0.07 -0.04 1.64 1.48 1x5yA12 LEU 44 HG -0.05 -0.06 -0.11 -0.04 1.64 1.38 1x5yA12 LEU 44 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 1x5yA12 LEU 44 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1x5yA12 VAL 45 H -0.13 0.21 0.22 -0.55 8.24 7.99 1x5yA12 VAL 45 HA -0.05 0.37 1.04 -0.75 4.13 4.73 1x5yA12 VAL 45 HB -0.27 -0.10 0.03 -0.04 2.12 1.73 1x5yA12 VAL 45 HG13 0.14 0.01 -0.15 -0.04 0.97 0.93 1x5yA12 VAL 45 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.53 1x5yA12 GLU 46 H 0.19 0.44 0.27 -0.55 8.60 8.95 1x5yA12 GLU 46 HA 0.30 -0.02 0.72 -0.75 4.29 4.53 1x5yA12 GLU 46 HB2 0.23 0.13 -0.32 -0.04 2.09 2.08 1x5yA12 GLU 46 HB3 0.10 0.01 -0.24 -0.04 1.99 1.82 1x5yA12 GLU 46 HG2 0.10 -0.01 -0.02 -0.04 2.34 2.37 1x5yA12 GLU 46 HG3 0.08 -0.02 -0.25 -0.04 2.34 2.10 1x5yA12 TYR 47 H 0.12 0.62 0.27 -0.55 8.29 8.75 1x5yA12 TYR 47 HA 0.43 0.38 1.10 -0.75 4.56 5.72 1x5yA12 TYR 47 HB2 0.11 -0.02 -0.09 -0.04 3.06 3.03 1x5yA12 TYR 47 HB3 0.63 -0.06 -0.16 -0.04 2.98 3.35 1x5yA12 TYR 47 HD2 0.12 -0.11 -0.15 -0.04 7.15 6.97 1x5yA12 TYR 47 HE2 0.08 0.06 -0.14 -0.04 6.85 6.81 1x5yA12 CYS 48 H -0.57 0.43 0.19 -0.55 8.50 8.00 1x5yA12 CYS 48 HA -0.60 0.19 1.02 -0.75 4.58 4.45 1x5yA12 CYS 48 HB2 -2.57 -0.05 -0.25 -0.04 2.97 0.06 1x5yA12 CYS 48 HB3 -2.86 -0.02 0.03 -0.04 2.97 0.08 1x5yA12 LEU 49 H -0.21 0.17 0.08 -0.55 8.37 7.86 1x5yA12 LEU 49 HA -0.11 0.03 0.42 -0.75 4.35 3.94 1x5yA12 LEU 49 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 1x5yA12 LEU 49 HB3 -0.05 0.10 0.00 -0.04 1.64 1.65 1x5yA12 LEU 49 HG 0.14 -0.05 -0.01 -0.04 1.64 1.68 1x5yA12 LEU 49 HD13 0.10 0.01 0.03 -0.04 0.93 1.02 1x5yA12 LEU 49 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1x5yA12 GLU 50 H -0.11 0.26 0.25 -0.55 8.60 8.45 1x5yA12 GLU 50 HA -0.13 0.03 0.46 -0.75 4.29 3.89 1x5yA12 GLU 50 HB2 -0.08 0.33 0.33 -0.04 2.09 2.62 1x5yA12 GLU 50 HB3 -0.06 -0.05 0.13 -0.04 1.99 1.96 1x5yA12 GLU 50 HG2 -0.08 -0.01 0.11 -0.04 2.34 2.32 1x5yA12 GLU 50 HG3 -0.06 -0.01 0.08 -0.04 2.34 2.31 1x5yA12 GLY 51 H -0.10 0.18 0.19 -0.55 8.43 8.15 1x5yA12 GLY 51 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.78 1x5yA12 GLY 51 HA3 -0.06 0.15 0.76 -0.51 4.01 4.35 1x5yA12 SER 52 H -0.13 0.67 -0.26 -0.55 8.46 8.18 1x5yA12 SER 52 HA -0.08 0.07 0.59 -0.75 4.49 4.31 1x5yA12 SER 52 HB2 -0.11 -0.01 0.05 -0.04 3.95 3.84 1x5yA12 SER 52 HB3 -0.20 0.19 0.08 -0.04 3.93 3.96 1x5yA12 GLU 53 H -0.08 0.11 0.16 -0.55 8.60 8.25 1x5yA12 GLU 53 HA -0.07 0.26 0.87 -0.75 4.29 4.59 1x5yA12 GLU 53 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.06 1x5yA12 GLU 53 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1x5yA12 GLU 53 HG2 0.04 -0.02 0.11 -0.04 2.34 2.43 1x5yA12 GLU 53 HG3 0.02 0.04 0.07 -0.04 2.34 2.44 1x5yA12 GLU 54 H -0.13 0.06 -0.05 -0.55 8.60 7.94 1x5yA12 GLU 54 HA 0.05 0.22 0.99 -0.75 4.29 4.80 1x5yA12 GLU 54 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.00 1x5yA12 GLU 54 HB3 -0.06 -0.05 0.10 -0.04 1.99 1.94 1x5yA12 GLU 54 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.02 1x5yA12 GLU 54 HG3 0.02 0.12 -0.23 -0.04 2.34 2.21 1x5yA12 TRP 55 H 0.29 0.18 0.02 -0.55 7.97 7.91 1x5yA12 TRP 55 HA -0.12 0.10 0.41 -0.75 4.62 4.25 1x5yA12 TRP 55 HB2 -0.05 -0.01 0.02 -0.04 3.23 3.15 1x5yA12 TRP 55 HB3 -0.06 0.03 -0.24 -0.04 3.23 2.92 1x5yA12 TRP 55 HD1 -0.03 0.04 -0.13 -0.04 7.22 7.05 1x5yA12 TRP 55 HE1 -0.02 0.02 -0.11 -0.04 10.20 10.05 1x5yA12 TRP 55 HE3 0.02 0.00 -0.59 -0.04 7.59 6.97 1x5yA12 TRP 55 HZ2 -0.01 0.02 -0.09 -0.04 7.44 7.31 1x5yA12 TRP 55 HZ3 0.07 0.11 -0.16 -0.04 7.13 7.11 1x5yA12 TRP 55 HH2 -0.00 -0.06 -0.23 -0.04 7.19 6.85 1x5yA12 VAL 56 H -0.36 0.63 0.37 -0.55 8.24 8.33 1x5yA12 VAL 56 HA -0.11 0.13 0.64 -0.75 4.13 4.05 1x5yA12 VAL 56 HB -1.34 0.00 0.18 -0.04 2.12 0.92 1x5yA12 VAL 56 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.90 1x5yA12 VAL 56 HG23 -0.21 0.01 0.04 -0.04 0.95 0.75 1x5yA12 PRO 57 HA 0.08 0.13 0.66 -0.51 4.44 4.80 1x5yA12 PRO 57 HB2 0.05 -0.01 -0.17 -0.04 2.28 2.11 1x5yA12 PRO 57 HB3 0.03 0.06 0.02 -0.04 2.02 2.10 1x5yA12 PRO 57 HG2 0.04 0.00 0.07 -0.04 2.03 2.11 1x5yA12 PRO 57 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1x5yA12 PRO 57 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1x5yA12 PRO 57 HD3 -0.01 0.20 0.26 -0.04 3.65 4.06 1x5yA12 ALA 58 H 0.15 0.61 0.24 -0.55 8.40 8.85 1x5yA12 ALA 58 HA 0.36 0.16 0.59 -0.75 4.34 4.69 1x5yA12 ALA 58 HB3 0.27 -0.03 -0.20 -0.04 1.41 1.41 1x5yA12 ASN 59 H -0.07 0.25 0.07 -0.55 8.53 8.22 1x5yA12 ASN 59 HA 0.07 0.19 1.04 -0.75 4.76 5.31 1x5yA12 ASN 59 HB2 -0.19 0.24 0.15 -0.04 2.88 3.04 1x5yA12 ASN 59 HB3 -1.15 -0.04 0.03 -0.04 2.79 1.58 1x5yA12 ASN 59 HD21 -0.22 0.13 0.33 -0.04 7.03 7.22 1x5yA12 ASN 59 HD22 -0.16 0.11 0.31 -0.04 7.74 7.96 1x5yA12 LYS 60 H 0.06 0.19 0.05 -0.55 8.42 8.17 1x5yA12 LYS 60 HA 0.03 0.05 0.29 -0.75 4.32 3.94 1x5yA12 LYS 60 HB2 0.05 -0.03 0.13 -0.04 1.87 1.98 1x5yA12 LYS 60 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 1x5yA12 LYS 60 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 1x5yA12 LYS 60 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1x5yA12 LYS 60 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 1x5yA12 LYS 60 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1x5yA12 LYS 60 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1x5yA12 LYS 60 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1x5yA12 GLU 61 H 0.02 0.00 -0.47 -0.55 8.60 7.60 1x5yA12 GLU 61 HA 0.00 0.26 0.95 -0.75 4.29 4.74 1x5yA12 GLU 61 HB2 0.02 0.08 0.02 -0.04 2.09 2.17 1x5yA12 GLU 61 HB3 0.02 -0.06 -0.13 -0.04 1.99 1.78 1x5yA12 GLU 61 HG2 0.06 -0.12 -0.04 -0.04 2.34 2.19 1x5yA12 GLU 61 HG3 0.05 0.06 -0.44 -0.04 2.34 1.96 1x5yA12 PRO 62 HA -0.01 0.24 0.66 -0.51 4.44 4.82 1x5yA12 PRO 62 HB2 0.01 -0.05 -0.22 -0.04 2.28 1.98 1x5yA12 PRO 62 HB3 -0.03 -0.05 -0.45 -0.04 2.02 1.45 1x5yA12 PRO 62 HG2 -0.01 0.05 -0.09 -0.04 2.03 1.93 1x5yA12 PRO 62 HG3 -0.03 0.01 -0.07 -0.04 2.03 1.90 1x5yA12 PRO 62 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 1x5yA12 PRO 62 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 1x5yA12 VAL 63 H 0.12 0.23 0.32 -0.55 8.24 8.37 1x5yA12 VAL 63 HA 0.13 0.08 0.56 -0.75 4.13 4.15 1x5yA12 VAL 63 HB 0.21 -0.14 0.20 -0.04 2.12 2.35 1x5yA12 VAL 63 HG13 0.23 0.01 0.10 -0.04 0.97 1.26 1x5yA12 VAL 63 HG23 0.45 -0.01 -0.05 -0.04 0.95 1.30 1x5yA12 GLU 64 H 0.12 -0.01 0.25 -0.55 8.60 8.41 1x5yA12 GLU 64 HA 0.14 0.26 0.89 -0.75 4.29 4.83 1x5yA12 GLU 64 HB2 0.07 0.03 0.09 -0.04 2.09 2.24 1x5yA12 GLU 64 HB3 0.07 0.07 0.11 -0.04 1.99 2.19 1x5yA12 GLU 64 HG2 0.06 -0.14 0.17 -0.04 2.34 2.39 1x5yA12 GLU 64 HG3 0.05 0.01 -0.16 -0.04 2.34 2.20 1x5yA12 ARG 65 H 0.08 -0.10 0.13 -0.55 8.46 8.02 1x5yA12 ARG 65 HA -0.00 0.12 0.38 -0.75 4.34 4.08 1x5yA12 ARG 65 HB2 -0.13 -0.06 0.12 -0.04 1.90 1.78 1x5yA12 ARG 65 HB3 -0.03 0.00 0.12 -0.04 1.80 1.86 1x5yA12 ARG 65 HG2 0.04 -0.13 0.10 -0.04 1.67 1.64 1x5yA12 ARG 65 HG3 -0.14 0.01 -0.15 -0.04 1.67 1.35 1x5yA12 ARG 65 HD2 -0.16 -0.05 -0.22 -0.04 3.22 2.75 1x5yA12 ARG 65 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.05 1x5yA12 CYS 66 H -0.25 0.12 0.04 -0.55 8.50 7.87 1x5yA12 CYS 66 HA -0.88 0.23 0.72 -0.75 4.58 3.90 1x5yA12 CYS 66 HB2 -0.48 0.32 0.07 -0.04 2.97 2.84 1x5yA12 CYS 66 HB3 -0.15 0.01 -0.01 -0.04 2.97 2.77 1x5yA12 GLY 67 H -1.09 0.36 -0.44 -0.55 8.43 6.71 1x5yA12 GLY 67 HA2 -1.09 -0.04 0.15 -0.51 4.01 2.53 1x5yA12 GLY 67 HA3 -0.51 0.20 0.47 -0.51 4.01 3.65 1x5yA12 PHE 68 H -0.04 0.38 0.24 -0.55 8.34 8.37 1x5yA12 PHE 68 HA -0.05 0.09 0.47 -0.75 4.62 4.38 1x5yA12 PHE 68 HB2 0.22 0.15 -0.26 -0.04 3.15 3.22 1x5yA12 PHE 68 HB3 0.21 -0.04 -0.23 -0.04 3.06 2.95 1x5yA12 PHE 68 HD2 0.05 -0.02 -0.15 -0.04 7.28 7.12 1x5yA12 PHE 68 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 1x5yA12 PHE 68 HZ 0.05 0.07 -0.04 -0.04 7.32 7.36 1x5yA12 THR 69 H -1.78 0.23 0.13 -0.55 8.28 6.31 1x5yA12 THR 69 HA -0.26 0.33 1.15 -0.75 4.39 4.85 1x5yA12 THR 69 HB -0.43 -0.05 0.11 -0.04 4.32 3.90 1x5yA12 THR 69 HG23 -0.20 0.01 -0.12 -0.04 1.22 0.87 1x5yA12 VAL 70 H -0.19 0.31 0.18 -0.55 8.24 7.99 1x5yA12 VAL 70 HA 0.10 0.17 0.68 -0.75 4.13 4.33 1x5yA12 VAL 70 HB -0.27 -0.07 -0.04 -0.04 2.12 1.70 1x5yA12 VAL 70 HG13 -0.10 0.06 -0.06 -0.04 0.97 0.83 1x5yA12 VAL 70 HG23 -0.09 -0.03 -0.20 -0.04 0.95 0.59 1x5yA12 LYS 71 H -0.01 0.29 0.23 -0.55 8.42 8.37 1x5yA12 LYS 71 HA -0.06 0.27 0.97 -0.75 4.32 4.74 1x5yA12 LYS 71 HB2 -0.03 -0.08 0.15 -0.04 1.87 1.87 1x5yA12 LYS 71 HB3 -0.06 0.01 -0.13 -0.04 1.79 1.57 1x5yA12 LYS 71 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1x5yA12 LYS 71 HG3 0.02 0.01 -0.08 -0.04 1.46 1.36 1x5yA12 LYS 71 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 1x5yA12 LYS 71 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1x5yA12 LYS 71 HE2 -0.10 -0.03 -0.06 -0.04 2.99 2.75 1x5yA12 LYS 71 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1x5yA12 ASP 72 H -0.02 0.14 0.23 -0.55 8.40 8.19 1x5yA12 ASP 72 HA -0.01 -0.05 0.42 -0.75 4.63 4.25 1x5yA12 ASP 72 HB2 0.01 0.14 -0.24 -0.04 2.71 2.59 1x5yA12 ASP 72 HB3 0.03 0.01 0.24 -0.04 2.70 2.94 1x5yA12 LEU 73 H -0.02 0.15 0.14 -0.55 8.37 8.09 1x5yA12 LEU 73 HA -0.03 0.20 0.67 -0.75 4.35 4.44 1x5yA12 LEU 73 HB2 0.00 -0.06 -0.34 -0.04 1.64 1.20 1x5yA12 LEU 73 HB3 0.00 0.07 -0.13 -0.04 1.64 1.54 1x5yA12 LEU 73 HG -0.10 -0.09 -1.32 -0.04 1.64 0.08 1x5yA12 LEU 73 HD13 0.04 -0.05 -0.48 -0.04 0.93 0.40 1x5yA12 LEU 73 HD23 -0.39 0.03 -0.11 -0.04 0.89 0.38 1x5yA12 PRO 74 HA 0.01 0.00 0.56 -0.51 4.44 4.50 1x5yA12 PRO 74 HB2 0.00 0.10 -0.10 -0.04 2.28 2.24 1x5yA12 PRO 74 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 1x5yA12 PRO 74 HG2 0.00 0.01 0.03 -0.04 2.03 2.04 1x5yA12 PRO 74 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1x5yA12 PRO 74 HD2 0.01 0.10 0.11 -0.04 3.68 3.86 1x5yA12 PRO 74 HD3 0.02 0.15 0.12 -0.04 3.65 3.91 1x5yA12 THR 75 H 0.00 0.03 0.22 -0.55 8.28 7.98 1x5yA12 THR 75 HA 0.01 0.25 0.61 -0.75 4.39 4.51 1x5yA12 THR 75 HB 0.00 -0.10 0.22 -0.04 4.32 4.39 1x5yA12 THR 75 HG23 0.00 0.02 0.10 -0.04 1.22 1.30 1x5yA12 GLY 76 H 0.01 0.71 0.60 -0.55 8.43 9.21 1x5yA12 GLY 76 HA2 0.00 -0.05 0.39 -0.51 4.01 3.84 1x5yA12 GLY 76 HA3 -0.00 -0.03 0.69 -0.51 4.01 4.16 1x5yA12 ALA 77 H -0.00 0.54 0.29 -0.55 8.40 8.68 1x5yA12 ALA 77 HA -0.02 0.07 0.93 -0.75 4.34 4.57 1x5yA12 ALA 77 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 1x5yA12 ARG 78 H -0.04 0.12 0.10 -0.55 8.46 8.10 1x5yA12 ARG 78 HA -0.05 0.29 0.44 -0.75 4.34 4.27 1x5yA12 ARG 78 HB2 -0.04 -0.02 0.19 -0.04 1.90 1.98 1x5yA12 ARG 78 HB3 -0.06 -0.02 0.03 -0.04 1.80 1.71 1x5yA12 ARG 78 HG2 -0.03 0.00 -0.09 -0.04 1.67 1.52 1x5yA12 ARG 78 HG3 -0.03 0.02 -0.26 -0.04 1.67 1.36 1x5yA12 ARG 78 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 1x5yA12 ARG 78 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1x5yA12 ILE 79 H -0.15 0.67 0.42 -0.55 8.25 8.64 1x5yA12 ILE 79 HA -0.20 0.15 0.95 -0.75 4.18 4.32 1x5yA12 ILE 79 HB -0.31 0.02 0.01 -0.04 1.89 1.57 1x5yA12 ILE 79 HG12 -0.05 -0.10 -0.18 -0.04 1.49 1.13 1x5yA12 ILE 79 HG13 -0.07 0.10 -0.49 -0.04 1.21 0.70 1x5yA12 ILE 79 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.54 1x5yA12 ILE 79 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 1x5yA12 LEU 80 H -0.30 0.33 0.15 -0.55 8.37 8.01 1x5yA12 LEU 80 HA -0.18 0.15 0.91 -0.75 4.35 4.48 1x5yA12 LEU 80 HB2 -0.15 0.07 0.12 -0.04 1.64 1.64 1x5yA12 LEU 80 HB3 0.31 0.02 -0.06 -0.04 1.64 1.87 1x5yA12 LEU 80 HG -0.06 -0.06 -0.21 -0.04 1.64 1.26 1x5yA12 LEU 80 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 1x5yA12 LEU 80 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 1x5yA12 PHE 81 H 0.12 0.22 0.17 -0.55 8.34 8.31 1x5yA12 PHE 81 HA 0.38 0.31 1.04 -0.75 4.62 5.60 1x5yA12 PHE 81 HB2 0.15 0.01 0.04 -0.04 3.15 3.31 1x5yA12 PHE 81 HB3 0.19 -0.00 -0.13 -0.04 3.06 3.08 1x5yA12 PHE 81 HD2 0.19 0.07 -0.15 -0.04 7.28 7.35 1x5yA12 PHE 81 HE2 0.02 0.00 -0.15 -0.04 7.38 7.20 1x5yA12 PHE 81 HZ -0.01 0.02 -0.20 -0.04 7.32 7.08 1x5yA12 ARG 82 H 0.35 0.56 0.26 -0.55 8.46 9.07 1x5yA12 ARG 82 HA 0.03 0.23 0.71 -0.75 4.34 4.56 1x5yA12 ARG 82 HB2 -0.27 -0.03 -0.17 -0.04 1.90 1.39 1x5yA12 ARG 82 HB3 -0.31 -0.02 -0.25 -0.04 1.80 1.18 1x5yA12 ARG 82 HG2 -0.26 0.10 0.02 -0.04 1.67 1.48 1x5yA12 ARG 82 HG3 -0.30 0.01 -0.33 -0.04 1.67 1.01 1x5yA12 ARG 82 HD2 -0.79 0.02 -0.13 -0.04 3.22 2.27 1x5yA12 ARG 82 HD3 -2.33 -0.01 -0.15 -0.04 3.22 0.70 1x5yA12 VAL 83 H -0.14 0.21 -0.01 -0.55 8.24 7.75 1x5yA12 VAL 83 HA -0.23 0.40 1.04 -0.75 4.13 4.58 1x5yA12 VAL 83 HB -0.43 0.01 -0.01 -0.04 2.12 1.64 1x5yA12 VAL 83 HG13 -1.50 -0.00 -0.24 -0.04 0.97 -0.81 1x5yA12 VAL 83 HG23 -0.43 0.00 -0.27 -0.04 0.95 0.21 1x5yA12 VAL 84 H -0.15 0.61 0.28 -0.55 8.24 8.43 1x5yA12 VAL 84 HA -0.06 0.21 0.85 -0.75 4.13 4.38 1x5yA12 VAL 84 HB -0.10 -0.02 -0.02 -0.04 2.12 1.93 1x5yA12 VAL 84 HG13 -0.15 0.02 -0.26 -0.04 0.97 0.54 1x5yA12 VAL 84 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 1x5yA12 GLY 85 H -0.03 0.20 0.14 -0.55 8.43 8.19 1x5yA12 GLY 85 HA2 -0.75 0.16 0.80 -0.51 4.01 3.71 1x5yA12 GLY 85 HA3 -0.57 0.07 0.37 -0.51 4.01 3.37 1x5yA12 VAL 86 H -0.26 0.34 0.26 -0.55 8.24 8.03 1x5yA12 VAL 86 HA -0.11 0.44 0.97 -0.75 4.13 4.68 1x5yA12 VAL 86 HB -0.07 -0.00 0.04 -0.04 2.12 2.05 1x5yA12 VAL 86 HG13 -0.08 0.01 -0.09 -0.04 0.97 0.78 1x5yA12 VAL 86 HG23 -0.09 -0.03 -0.17 -0.04 0.95 0.63 1x5yA12 ASN 87 H -0.07 0.51 0.37 -0.55 8.53 8.79 1x5yA12 ASN 87 HA -0.06 0.01 0.42 -0.75 4.76 4.38 1x5yA12 ASN 87 HB2 -0.05 -0.09 0.24 -0.04 2.88 2.93 1x5yA12 ASN 87 HB3 -0.09 0.17 0.33 -0.04 2.79 3.17 1x5yA12 ASN 87 HD21 -0.05 0.13 0.03 -0.04 7.03 7.10 1x5yA12 ASN 87 HD22 -0.06 -0.15 -0.01 -0.04 7.74 7.48 1x5yA12 ILE 88 H -0.04 0.20 0.18 -0.55 8.25 8.04 1x5yA12 ILE 88 HA -0.03 0.08 0.38 -0.75 4.18 3.86 1x5yA12 ILE 88 HB -0.02 -0.00 0.16 -0.04 1.89 1.98 1x5yA12 ILE 88 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1x5yA12 ILE 88 HG13 -0.02 0.02 0.08 -0.04 1.21 1.25 1x5yA12 ILE 88 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.85 1x5yA12 ILE 88 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 1x5yA12 ALA 89 H -0.04 0.03 -0.28 -0.55 8.40 7.58 1x5yA12 ALA 89 HA -0.03 0.08 0.27 -0.75 4.34 3.90 1x5yA12 ALA 89 HB3 -0.03 -0.00 -0.25 -0.04 1.41 1.08 1x5yA12 GLY 90 H -0.05 0.21 -0.49 -0.55 8.43 7.56 1x5yA12 GLY 90 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 1x5yA12 GLY 90 HA3 -0.04 0.13 0.94 -0.51 4.01 4.52 1x5yA12 ARG 91 H -0.05 0.20 0.15 -0.55 8.46 8.21 1x5yA12 ARG 91 HA -0.09 0.49 1.07 -0.75 4.34 5.06 1x5yA12 ARG 91 HB2 -0.09 0.04 -0.01 -0.04 1.90 1.80 1x5yA12 ARG 91 HB3 -0.07 -0.03 -0.10 -0.04 1.80 1.56 1x5yA12 ARG 91 HG2 -0.06 -0.03 -0.02 -0.04 1.67 1.52 1x5yA12 ARG 91 HG3 -0.06 -0.02 0.06 -0.04 1.67 1.61 1x5yA12 ARG 91 HD2 -0.08 0.09 -0.30 -0.04 3.22 2.89 1x5yA12 ARG 91 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.97 1x5yA12 SER 92 H -0.09 0.14 0.15 -0.55 8.46 8.12 1x5yA12 SER 92 HA -0.05 0.22 0.95 -0.75 4.49 4.85 1x5yA12 SER 92 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.88 1x5yA12 SER 92 HB3 -0.06 0.09 -0.11 -0.04 3.93 3.81 1x5yA12 GLU 93 H -0.04 0.09 0.16 -0.55 8.60 8.26 1x5yA12 GLU 93 HA -0.07 0.08 0.37 -0.75 4.29 3.91 1x5yA12 GLU 93 HB2 -0.04 -0.08 0.17 -0.04 2.09 2.10 1x5yA12 GLU 93 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.97 1x5yA12 GLU 93 HG2 -0.05 0.03 0.08 -0.04 2.34 2.36 1x5yA12 GLU 93 HG3 -0.03 -0.02 0.11 -0.04 2.34 2.35 1x5yA12 PRO 94 HA -0.15 0.31 0.61 -0.51 4.44 4.70 1x5yA12 PRO 94 HB2 -0.28 -0.07 -0.02 -0.04 2.28 1.86 1x5yA12 PRO 94 HB3 -0.28 0.05 -0.05 -0.04 2.02 1.70 1x5yA12 PRO 94 HG2 -0.20 -0.00 0.11 -0.04 2.03 1.89 1x5yA12 PRO 94 HG3 -0.25 0.04 0.04 -0.04 2.03 1.83 1x5yA12 PRO 94 HD2 -0.10 0.05 0.21 -0.04 3.68 3.80 1x5yA12 PRO 94 HD3 -0.12 0.14 0.18 -0.04 3.65 3.81 1x5yA12 ALA 95 H -0.13 0.53 0.31 -0.55 8.40 8.56 1x5yA12 ALA 95 HA -0.05 0.11 0.56 -0.75 4.34 4.21 1x5yA12 ALA 95 HB3 -0.08 0.00 0.15 -0.04 1.41 1.44 1x5yA12 THR 96 H -0.07 0.53 -0.34 -0.55 8.28 7.85 1x5yA12 THR 96 HA 0.01 -0.01 0.29 -0.75 4.39 3.93 1x5yA12 THR 96 HB 0.02 0.02 -0.07 -0.04 4.32 4.25 1x5yA12 THR 96 HG23 0.14 0.01 -0.06 -0.04 1.22 1.26 1x5yA12 LEU 97 H 0.13 0.09 0.18 -0.55 8.37 8.22 1x5yA12 LEU 97 HA 0.08 0.18 0.73 -0.75 4.35 4.58 1x5yA12 LEU 97 HB2 0.15 -0.17 0.22 -0.04 1.64 1.80 1x5yA12 LEU 97 HB3 0.11 0.12 0.12 -0.04 1.64 1.95 1x5yA12 LEU 97 HG 0.22 0.16 0.02 -0.04 1.64 2.01 1x5yA12 LEU 97 HD13 0.34 -0.06 0.00 -0.04 0.93 1.17 1x5yA12 LEU 97 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.91 1x5yA12 LEU 98 H 0.05 0.16 0.23 -0.55 8.37 8.27 1x5yA12 LEU 98 HA 0.03 0.06 0.36 -0.75 4.35 4.05 1x5yA12 LEU 98 HB2 0.03 -0.03 0.18 -0.04 1.64 1.78 1x5yA12 LEU 98 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 1x5yA12 LEU 98 HG 0.02 0.06 0.09 -0.04 1.64 1.77 1x5yA12 LEU 98 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1x5yA12 LEU 98 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1x5yA12 GLN 99 H 0.05 0.11 -0.16 -0.55 8.47 7.92 1x5yA12 GLN 99 HA 0.02 0.20 0.73 -0.75 4.36 4.57 1x5yA12 GLN 99 HB2 0.02 0.03 0.10 -0.04 2.15 2.25 1x5yA12 GLN 99 HB3 0.02 -0.02 -0.17 -0.04 2.02 1.82 1x5yA12 GLN 99 HG2 0.04 -0.14 0.01 -0.04 2.40 2.26 1x5yA12 GLN 99 HG3 0.04 0.20 -0.23 -0.04 2.39 2.35 1x5yA12 GLN 99 HE21 0.03 -0.07 0.02 -0.04 6.97 6.91 1x5yA12 GLN 99 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 1x5yA12 PRO 100 HA -0.06 0.13 0.50 -0.51 4.44 4.51 1x5yA12 PRO 100 HB2 -0.06 -0.04 -0.15 -0.04 2.28 1.98 1x5yA12 PRO 100 HB3 -0.07 0.01 -0.23 -0.04 2.02 1.69 1x5yA12 PRO 100 HG2 -0.02 0.01 -0.05 -0.04 2.03 1.93 1x5yA12 PRO 100 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1x5yA12 PRO 100 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1x5yA12 PRO 100 HD3 0.01 0.18 0.16 -0.04 3.65 3.95 1x5yA12 VAL 101 H -0.15 0.57 0.33 -0.55 8.24 8.45 1x5yA12 VAL 101 HA 0.03 0.19 0.99 -0.75 4.13 4.59 1x5yA12 VAL 101 HB 0.04 0.06 0.16 -0.04 2.12 2.34 1x5yA12 VAL 101 HG13 0.15 -0.00 -0.02 -0.04 0.97 1.05 1x5yA12 VAL 101 HG23 0.21 0.02 -0.08 -0.04 0.95 1.06 1x5yA12 THR 102 H 0.02 0.18 0.12 -0.55 8.28 8.05 1x5yA12 THR 102 HA -0.01 0.10 0.25 -0.75 4.39 3.98 1x5yA12 THR 102 HB 0.01 0.01 0.05 -0.04 4.32 4.35 1x5yA12 THR 102 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 1x5yA12 ILE 103 H 0.05 -0.06 -0.15 -0.55 8.25 7.54 1x5yA12 ILE 103 HA 0.06 -0.05 0.30 -0.75 4.18 3.73 1x5yA12 ILE 103 HB 0.02 0.17 0.17 -0.04 1.89 2.21 1x5yA12 ILE 103 HG12 0.04 0.10 -0.43 -0.04 1.49 1.17 1x5yA12 ILE 103 HG13 0.05 0.02 -0.18 -0.04 1.21 1.06 1x5yA12 ILE 103 HG23 0.03 -0.02 -0.33 -0.04 0.93 0.56 1x5yA12 ILE 103 HD13 0.23 -0.04 -0.20 -0.04 0.88 0.84 1x5yA12 ARG 104 H 0.03 0.13 0.03 -0.55 8.46 8.09 1x5yA12 ARG 104 HA 0.01 -0.06 0.41 -0.75 4.34 3.95 1x5yA12 ARG 104 HB2 0.01 0.16 0.07 -0.04 1.90 2.10 1x5yA12 ARG 104 HB3 0.01 -0.09 -0.24 -0.04 1.80 1.44 1x5yA12 ARG 104 HG2 0.01 0.15 -0.22 -0.04 1.67 1.57 1x5yA12 ARG 104 HG3 0.00 -0.11 0.04 -0.04 1.67 1.56 1x5yA12 ARG 104 HD2 0.00 -0.06 0.02 -0.04 3.22 3.15 1x5yA12 ARG 104 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1x5yA12 GLU 105 H 0.00 -0.02 -0.03 -0.55 8.60 8.01 1x5yA12 GLU 105 HA 0.00 0.43 0.79 -0.75 4.29 4.75 1x5yA12 GLU 105 HB2 -0.00 -0.15 0.08 -0.04 2.09 1.97 1x5yA12 GLU 105 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 1x5yA12 GLU 105 HG2 -0.01 0.23 0.20 -0.04 2.34 2.73 1x5yA12 GLU 105 HG3 -0.01 -0.11 0.08 -0.04 2.34 2.26 1x5yA12 SER 106 H 0.00 0.04 0.18 -0.55 8.46 8.13 1x5yA12 SER 106 HA 0.00 -0.03 0.34 -0.75 4.49 4.04 1x5yA12 SER 106 HB2 -0.00 -0.06 -0.42 -0.04 3.95 3.43 1x5yA12 SER 106 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 1x5yA12 GLY 107 H 0.00 0.03 0.09 -0.55 8.43 8.00 1x5yA12 GLY 107 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1x5yA12 GLY 107 HA3 0.00 0.11 0.36 -0.51 4.01 3.98 1x5yA12 PRO 108 HA 0.01 0.12 0.49 -0.51 4.44 4.55 1x5yA12 PRO 108 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1x5yA12 PRO 108 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1x5yA12 PRO 108 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1x5yA12 PRO 108 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1x5yA12 PRO 108 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 1x5yA12 PRO 108 HD3 0.00 -0.00 0.19 -0.04 3.65 3.80 1x5yA12 SER 109 H 0.01 0.32 0.20 -0.55 8.46 8.45 1x5yA12 SER 109 HA 0.01 0.11 0.92 -0.75 4.49 4.77 1x5yA12 SER 109 HB2 0.01 0.14 0.05 -0.04 3.95 4.11 1x5yA12 SER 109 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 1x5yA12 SER 110 H 0.01 0.06 0.07 -0.55 8.46 8.05 1x5yA12 SER 110 HA 0.02 0.24 0.82 -0.75 4.49 4.80 1x5yA12 SER 110 HB2 0.01 0.07 -0.20 -0.04 3.95 3.79 1x5yA12 SER 110 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1x5yA12 GLY 111 H 0.01 0.12 0.07 -0.55 8.43 8.08 1x5yA12 GLY 111 HA2 0.01 0.05 0.21 -0.51 4.01 3.76 1x5yA12 GLY 111 HA3 0.01 0.15 0.26 -0.51 4.01 3.91