============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 20 0.900 -3.966 20.760 4.032 -99.200 -91.000 PHE 25 1.000 -0.770 7.856 0.025 -99.200 -91.000 HIS 33 0.900 9.888 6.897 15.863 -99.200 -91.000 TYR 38 0.840 7.799 0.950 6.051 -99.200 -91.000 HIS 72 0.900 5.666 11.340 8.887 -99.200 -91.000 TYR 90 0.840 7.959 -5.520 -1.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uezA4 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1uezA4 GLY 1 HA3 0.00 -0.06 0.22 -0.51 4.01 3.66 1uezA4 SER 2 H 0.00 0.27 0.18 -0.55 8.46 8.36 1uezA4 SER 2 HA 0.00 0.11 0.51 -0.75 4.49 4.36 1uezA4 SER 2 HB2 0.00 -0.09 0.08 -0.04 3.95 3.90 1uezA4 SER 2 HB3 0.00 0.17 -0.13 -0.04 3.93 3.93 1uezA4 SER 3 H 0.00 0.10 0.16 -0.55 8.46 8.17 1uezA4 SER 3 HA 0.00 0.24 1.05 -0.75 4.49 5.03 1uezA4 SER 3 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 1uezA4 SER 3 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 1uezA4 GLY 4 H 0.00 0.21 0.24 -0.55 8.43 8.33 1uezA4 GLY 4 HA2 0.00 0.12 0.37 -0.51 4.01 3.99 1uezA4 GLY 4 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 1uezA4 SER 5 H 0.00 0.33 0.19 -0.55 8.46 8.43 1uezA4 SER 5 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1uezA4 SER 5 HB2 0.01 0.15 -0.18 -0.04 3.95 3.89 1uezA4 SER 5 HB3 0.01 0.06 -0.13 -0.04 3.93 3.84 1uezA4 SER 6 H 0.02 0.12 0.17 -0.55 8.46 8.23 1uezA4 SER 6 HA 0.01 0.14 0.79 -0.75 4.49 4.68 1uezA4 SER 6 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1uezA4 SER 6 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 1uezA4 GLY 7 H 0.02 0.05 0.05 -0.55 8.43 8.00 1uezA4 GLY 7 HA2 0.04 0.08 0.36 -0.51 4.01 3.99 1uezA4 GLY 7 HA3 0.16 0.05 0.36 -0.51 4.01 4.06 1uezA4 GLU 8 H 0.02 0.22 0.12 -0.55 8.60 8.42 1uezA4 GLU 8 HA 0.08 0.11 0.58 -0.75 4.29 4.31 1uezA4 GLU 8 HB2 0.02 0.17 -0.20 -0.04 2.09 2.04 1uezA4 GLU 8 HB3 0.01 -0.07 -0.12 -0.04 1.99 1.77 1uezA4 GLU 8 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 1uezA4 GLU 8 HG3 0.02 0.11 -0.45 -0.04 2.34 1.98 1uezA4 VAL 9 H 0.08 0.17 0.15 -0.55 8.24 8.09 1uezA4 VAL 9 HA 0.09 -0.05 0.90 -0.75 4.13 4.32 1uezA4 VAL 9 HB 0.05 -0.02 0.16 -0.04 2.12 2.27 1uezA4 VAL 9 HG13 0.03 0.06 -0.08 -0.04 0.97 0.94 1uezA4 VAL 9 HG23 0.14 -0.03 -0.01 -0.04 0.95 1.01 1uezA4 ARG 10 H 0.00 0.40 0.39 -0.55 8.46 8.70 1uezA4 ARG 10 HA -0.01 0.21 0.88 -0.75 4.34 4.66 1uezA4 ARG 10 HB2 -0.03 0.01 0.07 -0.04 1.90 1.92 1uezA4 ARG 10 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 1uezA4 ARG 10 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 1uezA4 ARG 10 HG3 -0.05 -0.06 -0.30 -0.04 1.67 1.22 1uezA4 ARG 10 HD2 -0.07 -0.05 -0.20 -0.04 3.22 2.86 1uezA4 ARG 10 HD3 -0.05 0.10 -0.07 -0.04 3.22 3.16 1uezA4 LEU 11 H -0.02 0.21 0.10 -0.55 8.37 8.11 1uezA4 LEU 11 HA -0.02 0.27 1.00 -0.75 4.35 4.85 1uezA4 LEU 11 HB2 -0.01 -0.02 0.13 -0.04 1.64 1.70 1uezA4 LEU 11 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 1uezA4 LEU 11 HG -0.00 -0.01 -0.29 -0.04 1.64 1.29 1uezA4 LEU 11 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1uezA4 LEU 11 HD23 -0.01 0.07 -0.14 -0.04 0.89 0.78 1uezA4 VAL 12 H -0.05 0.64 0.21 -0.55 8.24 8.49 1uezA4 VAL 12 HA -0.04 0.19 0.84 -0.75 4.13 4.36 1uezA4 VAL 12 HB -0.14 -0.01 0.08 -0.04 2.12 2.01 1uezA4 VAL 12 HG13 -0.11 -0.03 -0.08 -0.04 0.97 0.71 1uezA4 VAL 12 HG23 -0.09 -0.02 -0.19 -0.04 0.95 0.61 1uezA4 SER 13 H -0.01 0.24 0.19 -0.55 8.46 8.33 1uezA4 SER 13 HA 0.02 0.38 1.16 -0.75 4.49 5.30 1uezA4 SER 13 HB2 0.01 0.02 -0.04 -0.04 3.95 3.91 1uezA4 SER 13 HB3 0.00 0.03 -0.14 -0.04 3.93 3.78 1uezA4 LEU 14 H 0.07 0.38 0.23 -0.55 8.37 8.51 1uezA4 LEU 14 HA 0.06 0.11 1.05 -0.75 4.35 4.81 1uezA4 LEU 14 HB2 0.21 -0.02 0.16 -0.04 1.64 1.95 1uezA4 LEU 14 HB3 0.11 0.07 0.11 -0.04 1.64 1.90 1uezA4 LEU 14 HG 0.41 0.08 0.11 -0.04 1.64 2.19 1uezA4 LEU 14 HD13 0.09 -0.01 0.08 -0.04 0.93 1.05 1uezA4 LEU 14 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.57 1uezA4 ARG 15 H 0.03 0.09 0.18 -0.55 8.46 8.21 1uezA4 ARG 15 HA 0.02 0.16 0.68 -0.75 4.34 4.44 1uezA4 ARG 15 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 1uezA4 ARG 15 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 1uezA4 ARG 15 HG2 0.02 -0.13 0.09 -0.04 1.67 1.61 1uezA4 ARG 15 HG3 0.01 0.41 -0.24 -0.04 1.67 1.82 1uezA4 ARG 15 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 1uezA4 ARG 15 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1uezA4 ARG 16 H 0.01 0.08 0.18 -0.55 8.46 8.19 1uezA4 ARG 16 HA 0.00 0.00 0.37 -0.75 4.34 3.96 1uezA4 ARG 16 HB2 0.01 0.03 0.17 -0.04 1.90 2.06 1uezA4 ARG 16 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 1uezA4 ARG 16 HG2 0.01 -0.12 -0.04 -0.04 1.67 1.47 1uezA4 ARG 16 HG3 0.01 -0.00 0.07 -0.04 1.67 1.70 1uezA4 ARG 16 HD2 0.01 0.04 -0.06 -0.04 3.22 3.16 1uezA4 ARG 16 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1uezA4 ALA 17 H 0.00 -0.10 0.10 -0.55 8.40 7.86 1uezA4 ALA 17 HA 0.01 0.12 0.51 -0.75 4.34 4.21 1uezA4 ALA 17 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 1uezA4 LYS 18 H -0.02 0.20 0.22 -0.55 8.42 8.27 1uezA4 LYS 18 HA 0.04 0.27 0.93 -0.75 4.32 4.81 1uezA4 LYS 18 HB2 -0.05 -0.02 -0.03 -0.04 1.87 1.73 1uezA4 LYS 18 HB3 -0.13 -0.03 -0.24 -0.04 1.79 1.35 1uezA4 LYS 18 HG2 -0.35 0.17 -0.10 -0.04 1.46 1.14 1uezA4 LYS 18 HG3 0.15 -0.02 0.11 -0.04 1.46 1.66 1uezA4 LYS 18 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1uezA4 LYS 18 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.50 1uezA4 LYS 18 HE2 -0.14 0.03 0.03 -0.04 2.99 2.87 1uezA4 LYS 18 HE3 -0.05 0.04 0.03 -0.04 2.99 2.96 1uezA4 ALA 19 H -0.01 -0.04 0.03 -0.55 8.40 7.83 1uezA4 ALA 19 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1uezA4 ALA 19 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 1uezA4 HIS 20 H 0.30 0.55 -0.05 -0.55 8.41 8.67 1uezA4 HIS 20 HA -0.03 0.04 0.49 -0.75 4.63 4.37 1uezA4 HIS 20 HB2 -0.02 -0.00 0.08 -0.04 3.26 3.27 1uezA4 HIS 20 HB3 -0.02 -0.00 0.12 -0.04 3.20 3.26 1uezA4 HIS 20 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.92 1uezA4 HIS 20 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.73 1uezA4 GLU 21 H -0.07 0.35 0.17 -0.55 8.60 8.50 1uezA4 GLU 21 HA -0.16 -0.04 0.33 -0.75 4.29 3.67 1uezA4 GLU 21 HB2 -0.11 -0.02 -0.14 -0.04 2.09 1.78 1uezA4 GLU 21 HB3 -0.19 0.13 0.11 -0.04 1.99 2.01 1uezA4 GLU 21 HG2 -0.16 -0.01 0.03 -0.04 2.34 2.16 1uezA4 GLU 21 HG3 -0.13 -0.01 -0.00 -0.04 2.34 2.16 1uezA4 GLY 22 H -0.19 0.11 -0.15 -0.55 8.43 7.65 1uezA4 GLY 22 HA2 -0.20 0.03 0.26 -0.51 4.01 3.59 1uezA4 GLY 22 HA3 -0.17 0.18 0.40 -0.51 4.01 3.90 1uezA4 LEU 23 H -0.35 0.27 0.07 -0.55 8.37 7.81 1uezA4 LEU 23 HA -0.05 0.31 0.86 -0.75 4.35 4.72 1uezA4 LEU 23 HB2 -0.04 -0.02 0.15 -0.04 1.64 1.69 1uezA4 LEU 23 HB3 0.03 0.14 0.10 -0.04 1.64 1.87 1uezA4 LEU 23 HG -0.40 -0.13 0.03 -0.04 1.64 1.10 1uezA4 LEU 23 HD13 -0.17 0.04 -0.02 -0.04 0.93 0.74 1uezA4 LEU 23 HD23 -0.08 0.03 -0.22 -0.04 0.89 0.59 1uezA4 GLY 24 H -0.09 0.12 -0.35 -0.55 8.43 7.57 1uezA4 GLY 24 HA2 0.00 0.10 0.29 -0.51 4.01 3.90 1uezA4 GLY 24 HA3 0.06 0.09 0.61 -0.51 4.01 4.27 1uezA4 PHE 25 H -0.15 0.07 -0.60 -0.55 8.34 7.10 1uezA4 PHE 25 HA -0.00 0.22 0.99 -0.75 4.62 5.07 1uezA4 PHE 25 HB2 0.00 0.10 0.04 -0.04 3.15 3.25 1uezA4 PHE 25 HB3 -0.00 -0.08 -0.14 -0.04 3.06 2.79 1uezA4 PHE 25 HD2 -0.00 0.17 -0.23 -0.04 7.28 7.18 1uezA4 PHE 25 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 1uezA4 PHE 25 HZ -0.02 0.06 -0.08 -0.04 7.32 7.24 1uezA4 SER 26 H 0.09 0.43 0.21 -0.55 8.46 8.64 1uezA4 SER 26 HA -0.14 0.15 0.69 -0.75 4.49 4.43 1uezA4 SER 26 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1uezA4 SER 26 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 1uezA4 ILE 27 H 0.05 0.24 0.21 -0.55 8.25 8.20 1uezA4 ILE 27 HA 0.18 0.20 0.91 -0.75 4.18 4.72 1uezA4 ILE 27 HB 0.15 0.03 0.01 -0.04 1.89 2.04 1uezA4 ILE 27 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.31 1uezA4 ILE 27 HG13 0.06 -0.01 -0.07 -0.04 1.21 1.15 1uezA4 ILE 27 HG23 0.24 0.00 -0.32 -0.04 0.93 0.80 1uezA4 ILE 27 HD13 -0.08 0.03 -0.16 -0.04 0.88 0.62 1uezA4 ARG 28 H 0.19 0.47 0.34 -0.55 8.46 8.90 1uezA4 ARG 28 HA -0.04 0.16 0.78 -0.75 4.34 4.49 1uezA4 ARG 28 HB2 -0.10 -0.06 0.12 -0.04 1.90 1.82 1uezA4 ARG 28 HB3 0.00 0.00 -0.16 -0.04 1.80 1.60 1uezA4 ARG 28 HG2 0.09 0.04 -0.36 -0.04 1.67 1.41 1uezA4 ARG 28 HG3 0.15 -0.07 -0.21 -0.04 1.67 1.50 1uezA4 ARG 28 HD2 0.02 0.07 -0.16 -0.04 3.22 3.11 1uezA4 ARG 28 HD3 -0.00 -0.02 -0.16 -0.04 3.22 2.99 1uezA4 GLY 29 H -0.23 0.12 0.19 -0.55 8.43 7.96 1uezA4 GLY 29 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.75 1uezA4 GLY 29 HA3 0.15 0.31 0.78 -0.51 4.01 4.75 1uezA4 GLY 30 H 0.11 0.56 -0.01 -0.55 8.43 8.55 1uezA4 GLY 30 HA2 0.10 0.30 0.35 -0.51 4.01 4.26 1uezA4 GLY 30 HA3 0.11 -0.13 0.83 -0.51 4.01 4.31 1uezA4 SER 31 H 0.06 0.81 -0.06 -0.55 8.46 8.73 1uezA4 SER 31 HA 0.06 0.20 0.20 -0.75 4.49 4.19 1uezA4 SER 31 HB2 0.04 -0.13 -0.51 -0.04 3.95 3.30 1uezA4 SER 31 HB3 0.04 -0.02 -0.31 -0.04 3.93 3.59 1uezA4 GLU 32 H 0.08 -0.14 -0.73 -0.55 8.60 7.25 1uezA4 GLU 32 HA 0.06 0.08 0.30 -0.75 4.29 3.97 1uezA4 GLU 32 HB2 0.08 -0.20 0.10 -0.04 2.09 2.04 1uezA4 GLU 32 HB3 0.14 0.02 0.06 -0.04 1.99 2.17 1uezA4 GLU 32 HG2 0.08 0.08 -0.08 -0.04 2.34 2.39 1uezA4 GLU 32 HG3 0.05 0.02 0.04 -0.04 2.34 2.42 1uezA4 HIS 33 H 0.20 0.22 -0.05 -0.55 8.41 8.24 1uezA4 HIS 33 HA 0.01 0.08 0.44 -0.75 4.63 4.41 1uezA4 HIS 33 HB2 0.01 -0.00 0.06 -0.04 3.26 3.29 1uezA4 HIS 33 HB3 0.01 0.00 -0.02 -0.04 3.20 3.15 1uezA4 HIS 33 HD2 -0.00 -0.07 -0.05 -0.04 6.97 6.80 1uezA4 HIS 33 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 1uezA4 GLY 34 H 0.10 0.17 -0.65 -0.55 8.43 7.50 1uezA4 GLY 34 HA2 0.05 0.11 0.28 -0.51 4.01 3.94 1uezA4 GLY 34 HA3 0.04 0.13 0.74 -0.51 4.01 4.41 1uezA4 VAL 35 H 0.12 0.07 -0.16 -0.55 8.24 7.72 1uezA4 VAL 35 HA 0.12 0.26 0.85 -0.75 4.13 4.59 1uezA4 VAL 35 HB 0.15 -0.00 0.02 -0.04 2.12 2.25 1uezA4 VAL 35 HG13 0.08 0.03 -0.29 -0.04 0.97 0.75 1uezA4 VAL 35 HG23 0.16 0.00 -0.17 -0.04 0.95 0.89 1uezA4 GLY 36 H 0.32 0.12 0.04 -0.55 8.43 8.37 1uezA4 GLY 36 HA2 0.05 0.17 0.58 -0.51 4.01 4.31 1uezA4 GLY 36 HA3 -0.00 0.07 0.44 -0.51 4.01 4.02 1uezA4 ILE 37 H -0.38 0.28 0.18 -0.55 8.25 7.78 1uezA4 ILE 37 HA 0.08 0.41 1.05 -0.75 4.18 4.97 1uezA4 ILE 37 HB -0.11 0.21 0.08 -0.04 1.89 2.03 1uezA4 ILE 37 HG12 -0.02 -0.05 -0.43 -0.04 1.49 0.95 1uezA4 ILE 37 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.06 1uezA4 ILE 37 HG23 0.06 -0.02 -0.03 -0.04 0.93 0.90 1uezA4 ILE 37 HD13 0.10 0.04 -0.18 -0.04 0.88 0.80 1uezA4 TYR 38 H 0.17 0.48 0.32 -0.55 8.29 8.71 1uezA4 TYR 38 HA 0.05 -0.08 0.64 -0.75 4.56 4.42 1uezA4 TYR 38 HB2 0.03 -0.08 -0.13 -0.04 3.06 2.84 1uezA4 TYR 38 HB3 0.03 0.24 0.05 -0.04 2.98 3.27 1uezA4 TYR 38 HD2 0.04 0.16 -0.22 -0.04 7.15 7.09 1uezA4 TYR 38 HE2 0.05 -0.14 -0.07 -0.04 6.85 6.64 1uezA4 VAL 39 H 0.14 0.23 -0.03 -0.55 8.24 8.04 1uezA4 VAL 39 HA 0.18 0.24 0.56 -0.75 4.13 4.36 1uezA4 VAL 39 HB 0.07 -0.17 0.17 -0.04 2.12 2.15 1uezA4 VAL 39 HG13 0.12 -0.05 -0.33 -0.04 0.97 0.67 1uezA4 VAL 39 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.81 1uezA4 SER 40 H 0.13 0.27 0.05 -0.55 8.46 8.37 1uezA4 SER 40 HA 0.05 0.26 0.89 -0.75 4.49 4.93 1uezA4 SER 40 HB2 0.02 0.03 -0.04 -0.04 3.95 3.92 1uezA4 SER 40 HB3 0.06 0.02 -0.28 -0.04 3.93 3.69 1uezA4 LEU 41 H 0.09 0.13 0.17 -0.55 8.37 8.22 1uezA4 LEU 41 HA 0.04 0.23 0.69 -0.75 4.35 4.56 1uezA4 LEU 41 HB2 0.03 0.17 -0.14 -0.04 1.64 1.65 1uezA4 LEU 41 HB3 0.03 -0.12 -0.03 -0.04 1.64 1.48 1uezA4 LEU 41 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1uezA4 LEU 41 HD13 0.03 -0.08 -0.42 -0.04 0.93 0.42 1uezA4 LEU 41 HD23 0.02 0.07 0.03 -0.04 0.89 0.97 1uezA4 VAL 42 H 0.04 0.32 0.10 -0.55 8.24 8.16 1uezA4 VAL 42 HA 0.11 0.11 0.96 -0.75 4.13 4.55 1uezA4 VAL 42 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 1uezA4 VAL 42 HG13 0.03 0.07 -0.25 -0.04 0.97 0.78 1uezA4 VAL 42 HG23 0.06 0.00 -0.33 -0.04 0.95 0.64 1uezA4 GLU 43 H 0.07 0.77 0.31 -0.55 8.60 9.20 1uezA4 GLU 43 HA 0.02 0.09 0.51 -0.75 4.29 4.16 1uezA4 GLU 43 HB2 0.04 -0.12 0.29 -0.04 2.09 2.26 1uezA4 GLU 43 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 1uezA4 GLU 43 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1uezA4 GLU 43 HG3 0.01 -0.16 0.06 -0.04 2.34 2.21 1uezA4 PRO 44 HA 0.01 0.11 0.54 -0.51 4.44 4.59 1uezA4 PRO 44 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 1uezA4 PRO 44 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uezA4 PRO 44 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1uezA4 PRO 44 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 1uezA4 PRO 44 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1uezA4 PRO 44 HD3 0.01 0.17 0.28 -0.04 3.65 4.07 1uezA4 GLY 45 H 0.01 0.16 0.14 -0.55 8.43 8.19 1uezA4 GLY 45 HA2 0.01 0.06 0.31 -0.51 4.01 3.87 1uezA4 GLY 45 HA3 0.01 0.03 0.33 -0.51 4.01 3.86 1uezA4 SER 46 H 0.02 0.01 -0.82 -0.55 8.46 7.12 1uezA4 SER 46 HA 0.02 0.25 0.79 -0.75 4.49 4.79 1uezA4 SER 46 HB2 0.03 -0.08 0.10 -0.04 3.95 3.96 1uezA4 SER 46 HB3 0.03 0.16 -0.25 -0.04 3.93 3.82 1uezA4 LEU 47 H 0.03 0.16 0.13 -0.55 8.37 8.15 1uezA4 LEU 47 HA 0.02 0.18 0.47 -0.75 4.35 4.26 1uezA4 LEU 47 HB2 0.02 0.05 0.17 -0.04 1.64 1.84 1uezA4 LEU 47 HB3 0.04 -0.03 0.20 -0.04 1.64 1.81 1uezA4 LEU 47 HG 0.01 0.03 0.09 -0.04 1.64 1.73 1uezA4 LEU 47 HD13 0.02 -0.04 0.10 -0.04 0.93 0.97 1uezA4 LEU 47 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1uezA4 ALA 48 H 0.07 0.14 0.02 -0.55 8.40 8.08 1uezA4 ALA 48 HA 0.01 0.08 0.33 -0.75 4.34 4.00 1uezA4 ALA 48 HB3 0.12 0.03 -0.01 -0.04 1.41 1.51 1uezA4 GLU 49 H 0.03 0.14 -0.26 -0.55 8.60 7.97 1uezA4 GLU 49 HA -0.01 0.30 0.17 -0.75 4.29 3.99 1uezA4 GLU 49 HB2 0.02 0.07 -0.02 -0.04 2.09 2.11 1uezA4 GLU 49 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 1uezA4 GLU 49 HG2 0.00 -0.10 -0.01 -0.04 2.34 2.19 1uezA4 GLU 49 HG3 -0.00 0.07 0.07 -0.04 2.34 2.43 1uezA4 LYS 50 H 0.01 0.09 -1.10 -0.55 8.42 6.86 1uezA4 LYS 50 HA -0.00 0.05 0.58 -0.75 4.32 4.19 1uezA4 LYS 50 HB2 0.00 -0.07 0.05 -0.04 1.87 1.81 1uezA4 LYS 50 HB3 0.01 0.02 0.32 -0.04 1.79 2.09 1uezA4 LYS 50 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 1uezA4 LYS 50 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.33 1uezA4 LYS 50 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1uezA4 LYS 50 HD3 0.01 -0.07 0.00 -0.04 1.68 1.58 1uezA4 LYS 50 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.95 1uezA4 LYS 50 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1uezA4 GLU 51 H -0.01 0.56 0.20 -0.55 8.60 8.80 1uezA4 GLU 51 HA -0.02 0.09 0.60 -0.75 4.29 4.21 1uezA4 GLU 51 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.07 1uezA4 GLU 51 HB3 -0.03 -0.07 0.19 -0.04 1.99 2.04 1uezA4 GLU 51 HG2 -0.00 0.21 0.01 -0.04 2.34 2.52 1uezA4 GLU 51 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1uezA4 GLY 52 H -0.02 0.26 -0.57 -0.55 8.43 7.56 1uezA4 GLY 52 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 1uezA4 GLY 52 HA3 -0.04 0.11 0.75 -0.51 4.01 4.33 1uezA4 LEU 53 H -0.07 0.13 -0.26 -0.55 8.37 7.63 1uezA4 LEU 53 HA -0.10 0.01 0.20 -0.75 4.35 3.70 1uezA4 LEU 53 HB2 -0.15 0.05 -0.04 -0.04 1.64 1.46 1uezA4 LEU 53 HB3 -0.09 -0.11 -0.32 -0.04 1.64 1.08 1uezA4 LEU 53 HG -0.24 -0.06 -0.00 -0.04 1.64 1.29 1uezA4 LEU 53 HD13 -0.42 0.01 -0.10 -0.04 0.93 0.38 1uezA4 LEU 53 HD23 -0.71 -0.01 -0.12 -0.04 0.89 0.02 1uezA4 ARG 54 H -0.06 0.14 0.10 -0.55 8.46 8.08 1uezA4 ARG 54 HA 0.00 -0.00 0.27 -0.75 4.34 3.85 1uezA4 ARG 54 HB2 -0.01 -0.02 0.06 -0.04 1.90 1.89 1uezA4 ARG 54 HB3 -0.02 0.41 -0.12 -0.04 1.80 2.03 1uezA4 ARG 54 HG2 -0.01 -0.08 -0.57 -0.04 1.67 0.97 1uezA4 ARG 54 HG3 -0.02 0.06 -0.16 -0.04 1.67 1.51 1uezA4 ARG 54 HD2 -0.04 0.12 -0.40 -0.04 3.22 2.85 1uezA4 ARG 54 HD3 -0.04 -0.22 -0.09 -0.04 3.22 2.83 1uezA4 VAL 55 H 0.02 0.17 -0.01 -0.55 8.24 7.87 1uezA4 VAL 55 HA 0.05 -0.08 0.18 -0.75 4.13 3.53 1uezA4 VAL 55 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1uezA4 VAL 55 HG13 0.03 0.03 -0.25 -0.04 0.97 0.73 1uezA4 VAL 55 HG23 0.04 -0.02 -0.41 -0.04 0.95 0.52 1uezA4 GLY 56 H 0.06 0.16 0.22 -0.55 8.43 8.33 1uezA4 GLY 56 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 1uezA4 GLY 56 HA3 0.02 0.17 0.78 -0.51 4.01 4.46 1uezA4 ASP 57 H 0.03 0.35 0.08 -0.55 8.40 8.31 1uezA4 ASP 57 HA 0.03 0.16 0.35 -0.75 4.63 4.42 1uezA4 ASP 57 HB2 -0.02 0.06 0.16 -0.04 2.71 2.87 1uezA4 ASP 57 HB3 -0.02 -0.10 0.04 -0.04 2.70 2.58 1uezA4 GLN 58 H 0.05 0.12 0.20 -0.55 8.47 8.29 1uezA4 GLN 58 HA -0.11 0.19 1.08 -0.75 4.36 4.77 1uezA4 GLN 58 HB2 0.37 0.12 -0.02 -0.04 2.15 2.58 1uezA4 GLN 58 HB3 0.17 -0.10 0.22 -0.04 2.02 2.26 1uezA4 GLN 58 HG2 -0.27 -0.07 -0.27 -0.04 2.40 1.75 1uezA4 GLN 58 HG3 -1.40 0.30 0.13 -0.04 2.39 1.38 1uezA4 GLN 58 HE21 0.17 0.00 -0.00 -0.04 6.97 7.10 1uezA4 GLN 58 HE22 0.32 -0.02 0.02 -0.04 7.69 7.97 1uezA4 ILE 59 H -0.15 0.14 -0.18 -0.55 8.25 7.51 1uezA4 ILE 59 HA -0.06 0.25 0.55 -0.75 4.18 4.17 1uezA4 ILE 59 HB -0.03 -0.06 0.01 -0.04 1.89 1.77 1uezA4 ILE 59 HG12 -0.01 -0.14 -0.18 -0.04 1.49 1.12 1uezA4 ILE 59 HG13 0.12 -0.01 -0.17 -0.04 1.21 1.12 1uezA4 ILE 59 HG23 0.02 0.05 -0.13 -0.04 0.93 0.82 1uezA4 ILE 59 HD13 -0.13 0.02 -0.20 -0.04 0.88 0.53 1uezA4 LEU 60 H -0.04 0.48 0.45 -0.55 8.37 8.71 1uezA4 LEU 60 HA -0.08 0.01 0.37 -0.75 4.35 3.89 1uezA4 LEU 60 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 1uezA4 LEU 60 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 1uezA4 LEU 60 HG 0.02 0.21 0.15 -0.04 1.64 1.98 1uezA4 LEU 60 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 1uezA4 LEU 60 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1uezA4 ARG 61 H -0.02 0.18 0.14 -0.55 8.46 8.20 1uezA4 ARG 61 HA -0.02 0.07 1.08 -0.75 4.34 4.72 1uezA4 ARG 61 HB2 -0.01 -0.07 0.01 -0.04 1.90 1.79 1uezA4 ARG 61 HB3 -0.01 0.08 -0.18 -0.04 1.80 1.66 1uezA4 ARG 61 HG2 -0.01 0.09 -0.29 -0.04 1.67 1.42 1uezA4 ARG 61 HG3 -0.02 -0.10 -0.24 -0.04 1.67 1.27 1uezA4 ARG 61 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.09 1uezA4 ARG 61 HD3 -0.01 0.07 -0.09 -0.04 3.22 3.15 1uezA4 VAL 62 H -0.00 0.87 0.13 -0.55 8.24 8.69 1uezA4 VAL 62 HA 0.02 0.06 0.78 -0.75 4.13 4.23 1uezA4 VAL 62 HB 0.01 -0.04 -0.31 -0.04 2.12 1.73 1uezA4 VAL 62 HG13 -0.00 0.05 -0.08 -0.04 0.97 0.90 1uezA4 VAL 62 HG23 0.03 0.01 -0.16 -0.04 0.95 0.80 1uezA4 ASN 63 H 0.02 0.30 -0.00 -0.55 8.53 8.29 1uezA4 ASN 63 HA 0.01 -0.13 0.47 -0.75 4.76 4.36 1uezA4 ASN 63 HB2 0.01 0.17 -0.16 -0.04 2.88 2.86 1uezA4 ASN 63 HB3 0.00 -0.01 0.43 -0.04 2.79 3.18 1uezA4 ASN 63 HD21 0.00 -0.07 0.00 -0.04 7.03 6.93 1uezA4 ASN 63 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 1uezA4 ASP 64 H 0.00 0.69 0.23 -0.55 8.40 8.77 1uezA4 ASP 64 HA -0.00 0.11 0.56 -0.75 4.63 4.54 1uezA4 ASP 64 HB2 0.00 0.09 -0.01 -0.04 2.71 2.74 1uezA4 ASP 64 HB3 0.00 -0.03 0.03 -0.04 2.70 2.65 1uezA4 LYS 65 H -0.00 0.17 0.26 -0.55 8.42 8.29 1uezA4 LYS 65 HA -0.00 0.08 0.50 -0.75 4.32 4.14 1uezA4 LYS 65 HB2 -0.00 0.10 0.17 -0.04 1.87 2.09 1uezA4 LYS 65 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 1uezA4 LYS 65 HG2 -0.00 0.00 0.07 -0.04 1.46 1.48 1uezA4 LYS 65 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 1uezA4 LYS 65 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1uezA4 LYS 65 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1uezA4 LYS 65 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1uezA4 LYS 65 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1uezA4 SER 66 H -0.01 0.16 0.20 -0.55 8.46 8.27 1uezA4 SER 66 HA -0.01 0.18 1.10 -0.75 4.49 5.00 1uezA4 SER 66 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.95 1uezA4 SER 66 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.95 1uezA4 LEU 67 H -0.02 0.50 0.18 -0.55 8.37 8.49 1uezA4 LEU 67 HA -0.01 0.04 0.52 -0.75 4.35 4.14 1uezA4 LEU 67 HB2 -0.03 0.14 0.15 -0.04 1.64 1.86 1uezA4 LEU 67 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.53 1uezA4 LEU 67 HG -0.01 -0.08 -0.08 -0.04 1.64 1.42 1uezA4 LEU 67 HD13 -0.01 0.02 -0.33 -0.04 0.93 0.57 1uezA4 LEU 67 HD23 -0.02 0.08 -0.26 -0.04 0.89 0.65 1uezA4 ALA 68 H -0.01 0.41 -0.62 -0.55 8.40 7.64 1uezA4 ALA 68 HA -0.02 0.07 0.34 -0.75 4.34 3.98 1uezA4 ALA 68 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1uezA4 ARG 69 H 0.00 0.12 -0.18 -0.55 8.46 7.85 1uezA4 ARG 69 HA 0.02 0.24 0.74 -0.75 4.34 4.60 1uezA4 ARG 69 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1uezA4 ARG 69 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 1uezA4 ARG 69 HG2 0.03 0.02 -0.02 -0.04 1.67 1.66 1uezA4 ARG 69 HG3 0.02 0.25 -0.13 -0.04 1.67 1.76 1uezA4 ARG 69 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1uezA4 ARG 69 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1uezA4 VAL 70 H 0.02 0.38 0.01 -0.55 8.24 8.11 1uezA4 VAL 70 HA 0.02 0.20 0.87 -0.75 4.13 4.47 1uezA4 VAL 70 HB 0.01 -0.08 0.07 -0.04 2.12 2.08 1uezA4 VAL 70 HG13 0.01 0.11 -0.24 -0.04 0.97 0.80 1uezA4 VAL 70 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1uezA4 THR 71 H 0.03 0.19 0.16 -0.55 8.28 8.11 1uezA4 THR 71 HA 0.07 -0.07 0.46 -0.75 4.39 4.09 1uezA4 THR 71 HB 0.06 -0.09 0.21 -0.04 4.32 4.46 1uezA4 THR 71 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1uezA4 HIS 72 H 0.15 0.17 0.26 -0.55 8.41 8.45 1uezA4 HIS 72 HA 0.01 0.20 0.43 -0.75 4.63 4.52 1uezA4 HIS 72 HB2 -0.00 0.28 0.30 -0.04 3.26 3.81 1uezA4 HIS 72 HB3 -0.00 -0.06 0.13 -0.04 3.20 3.23 1uezA4 HIS 72 HD2 0.01 0.04 -0.36 -0.04 6.97 6.62 1uezA4 HIS 72 HE1 -0.02 0.02 0.04 -0.04 7.75 7.74 1uezA4 ALA 73 H 0.05 0.05 -0.04 -0.55 8.40 7.92 1uezA4 ALA 73 HA -0.07 0.14 0.43 -0.75 4.34 4.09 1uezA4 ALA 73 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1uezA4 GLU 74 H 0.00 -0.04 -0.45 -0.55 8.60 7.57 1uezA4 GLU 74 HA -0.01 0.11 0.28 -0.75 4.29 3.91 1uezA4 GLU 74 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 1uezA4 GLU 74 HB3 -0.00 0.10 -0.12 -0.04 1.99 1.93 1uezA4 GLU 74 HG2 0.01 -0.07 0.02 -0.04 2.34 2.26 1uezA4 GLU 74 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1uezA4 ALA 75 H -0.03 0.38 -0.25 -0.55 8.40 7.96 1uezA4 ALA 75 HA -0.02 0.07 0.23 -0.75 4.34 3.87 1uezA4 ALA 75 HB3 -0.03 0.05 -0.03 -0.04 1.41 1.35 1uezA4 VAL 76 H -0.14 0.36 -0.45 -0.55 8.24 7.46 1uezA4 VAL 76 HA -0.12 -0.01 0.40 -0.75 4.13 3.65 1uezA4 VAL 76 HB -0.12 0.09 0.22 -0.04 2.12 2.27 1uezA4 VAL 76 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.72 1uezA4 VAL 76 HG23 -0.36 -0.04 0.00 -0.04 0.95 0.51 1uezA4 LYS 77 H -0.05 0.85 0.07 -0.55 8.42 8.73 1uezA4 LYS 77 HA -0.03 -0.05 0.34 -0.75 4.32 3.83 1uezA4 LYS 77 HB2 -0.02 0.06 0.11 -0.04 1.87 1.98 1uezA4 LYS 77 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 1uezA4 LYS 77 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1uezA4 LYS 77 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.40 1uezA4 LYS 77 HD2 -0.03 0.02 0.09 -0.04 1.69 1.73 1uezA4 LYS 77 HD3 -0.02 -0.09 -0.09 -0.04 1.68 1.45 1uezA4 LYS 77 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1uezA4 LYS 77 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1uezA4 ALA 78 H -0.03 0.19 -0.93 -0.55 8.40 7.08 1uezA4 ALA 78 HA -0.01 0.07 0.56 -0.75 4.34 4.21 1uezA4 ALA 78 HB3 -0.01 -0.04 -0.00 -0.04 1.41 1.32 1uezA4 LEU 79 H -0.03 0.33 -0.08 -0.55 8.37 8.04 1uezA4 LEU 79 HA 0.00 -0.05 0.47 -0.75 4.35 4.02 1uezA4 LEU 79 HB2 -0.06 0.11 0.33 -0.04 1.64 1.97 1uezA4 LEU 79 HB3 -0.06 -0.15 0.02 -0.04 1.64 1.41 1uezA4 LEU 79 HG 0.01 0.10 -0.06 -0.04 1.64 1.64 1uezA4 LEU 79 HD13 -0.06 -0.05 -0.13 -0.04 0.93 0.65 1uezA4 LEU 79 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.87 1uezA4 LYS 80 H -0.04 0.30 0.07 -0.55 8.42 8.20 1uezA4 LYS 80 HA -0.02 0.02 0.39 -0.75 4.32 3.96 1uezA4 LYS 80 HB2 -0.02 0.06 0.03 -0.04 1.87 1.90 1uezA4 LYS 80 HB3 -0.01 -0.10 0.13 -0.04 1.79 1.77 1uezA4 LYS 80 HG2 -0.03 0.14 0.23 -0.04 1.46 1.76 1uezA4 LYS 80 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.40 1uezA4 LYS 80 HD2 -0.07 -0.10 0.06 -0.04 1.69 1.54 1uezA4 LYS 80 HD3 -0.05 0.18 -0.04 -0.04 1.68 1.73 1uezA4 LYS 80 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1uezA4 LYS 80 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1uezA4 GLY 81 H -0.00 -0.01 0.11 -0.55 8.43 7.99 1uezA4 GLY 81 HA2 -0.00 -0.09 0.32 -0.51 4.01 3.74 1uezA4 GLY 81 HA3 -0.00 0.13 0.46 -0.51 4.01 4.09 1uezA4 SER 82 H 0.00 0.05 0.00 -0.55 8.46 7.97 1uezA4 SER 82 HA 0.00 -0.05 0.30 -0.75 4.49 3.99 1uezA4 SER 82 HB2 0.00 0.20 -0.58 -0.04 3.95 3.53 1uezA4 SER 82 HB3 0.01 -0.06 -0.32 -0.04 3.93 3.52 1uezA4 LYS 83 H 0.00 0.12 0.07 -0.55 8.42 8.06 1uezA4 LYS 83 HA 0.01 0.07 0.53 -0.75 4.32 4.18 1uezA4 LYS 83 HB2 0.00 0.01 0.19 -0.04 1.87 2.03 1uezA4 LYS 83 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 1uezA4 LYS 83 HG2 0.01 0.00 0.06 -0.04 1.46 1.48 1uezA4 LYS 83 HG3 0.00 -0.02 0.02 -0.04 1.46 1.43 1uezA4 LYS 83 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1uezA4 LYS 83 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1uezA4 LYS 83 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1uezA4 LYS 83 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1uezA4 LYS 84 H 0.01 0.09 0.06 -0.55 8.42 8.02 1uezA4 LYS 84 HA 0.01 0.12 0.61 -0.75 4.32 4.30 1uezA4 LYS 84 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 1uezA4 LYS 84 HB3 0.01 0.03 0.13 -0.04 1.79 1.92 1uezA4 LYS 84 HG2 0.01 0.04 -0.13 -0.04 1.46 1.34 1uezA4 LYS 84 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 1uezA4 LYS 84 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1uezA4 LYS 84 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1uezA4 LYS 84 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1uezA4 LYS 84 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1uezA4 LEU 85 H 0.02 0.32 0.17 -0.55 8.37 8.33 1uezA4 LEU 85 HA 0.02 0.13 0.74 -0.75 4.35 4.49 1uezA4 LEU 85 HB2 0.02 0.15 -0.06 -0.04 1.64 1.71 1uezA4 LEU 85 HB3 0.04 0.02 0.20 -0.04 1.64 1.86 1uezA4 LEU 85 HG 0.09 -0.15 -0.16 -0.04 1.64 1.38 1uezA4 LEU 85 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 1uezA4 LEU 85 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1uezA4 VAL 86 H 0.02 0.24 0.16 -0.55 8.24 8.11 1uezA4 VAL 86 HA 0.01 0.26 0.87 -0.75 4.13 4.51 1uezA4 VAL 86 HB 0.01 0.07 0.17 -0.04 2.12 2.32 1uezA4 VAL 86 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.73 1uezA4 VAL 86 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 1uezA4 LEU 87 H 0.00 0.77 0.31 -0.55 8.37 8.90 1uezA4 LEU 87 HA 0.01 0.04 0.55 -0.75 4.35 4.19 1uezA4 LEU 87 HB2 -0.13 -0.08 0.09 -0.04 1.64 1.48 1uezA4 LEU 87 HB3 -0.15 -0.03 -0.06 -0.04 1.64 1.37 1uezA4 LEU 87 HG 0.02 -0.07 -0.07 -0.04 1.64 1.49 1uezA4 LEU 87 HD13 0.18 -0.01 -0.16 -0.04 0.93 0.89 1uezA4 LEU 87 HD23 0.10 0.07 -0.12 -0.04 0.89 0.90 1uezA4 SER 88 H -0.01 0.46 0.21 -0.55 8.46 8.56 1uezA4 SER 88 HA -0.02 0.29 0.90 -0.75 4.49 4.90 1uezA4 SER 88 HB2 -0.01 0.03 0.21 -0.04 3.95 4.14 1uezA4 SER 88 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.88 1uezA4 VAL 89 H -0.03 0.49 0.25 -0.55 8.24 8.40 1uezA4 VAL 89 HA -0.01 0.41 1.07 -0.75 4.13 4.85 1uezA4 VAL 89 HB -0.05 0.02 -0.08 -0.04 2.12 1.97 1uezA4 VAL 89 HG13 -0.10 -0.04 -0.32 -0.04 0.97 0.46 1uezA4 VAL 89 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.74 1uezA4 TYR 90 H 0.12 0.22 0.30 -0.55 8.29 8.38 1uezA4 TYR 90 HA -0.01 0.07 0.92 -0.75 4.56 4.79 1uezA4 TYR 90 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 1uezA4 TYR 90 HB3 -0.00 -0.00 0.22 -0.04 2.98 3.16 1uezA4 TYR 90 HD2 0.02 -0.07 -0.07 -0.04 7.15 6.99 1uezA4 TYR 90 HE2 0.02 -0.06 -0.05 -0.04 6.85 6.72 1uezA4 SER 91 H -0.07 0.34 0.08 -0.55 8.46 8.26 1uezA4 SER 91 HA -0.26 0.08 0.59 -0.75 4.49 4.14 1uezA4 SER 91 HB2 -0.09 0.10 0.22 -0.04 3.95 4.14 1uezA4 SER 91 HB3 -0.11 -0.26 0.24 -0.04 3.93 3.76 1uezA4 ALA 92 H -0.27 0.32 0.27 -0.55 8.40 8.17 1uezA4 ALA 92 HA -0.24 0.08 0.64 -0.75 4.34 4.07 1uezA4 ALA 92 HB3 -0.38 0.03 -0.12 -0.04 1.41 0.90 1uezA4 GLY 93 H -0.04 0.19 0.03 -0.55 8.43 8.06 1uezA4 GLY 93 HA2 -0.04 0.22 0.90 -0.51 4.01 4.58 1uezA4 GLY 93 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1uezA4 ARG 94 H -0.03 0.23 -0.10 -0.55 8.46 8.00 1uezA4 ARG 94 HA -0.00 0.04 0.34 -0.75 4.34 3.97 1uezA4 ARG 94 HB2 -0.02 0.00 0.05 -0.04 1.90 1.90 1uezA4 ARG 94 HB3 -0.01 0.02 0.01 -0.04 1.80 1.77 1uezA4 ARG 94 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 1uezA4 ARG 94 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 1uezA4 ARG 94 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 1uezA4 ARG 94 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1uezA4 ILE 95 H -0.02 0.14 -0.12 -0.55 8.25 7.70 1uezA4 ILE 95 HA -0.01 0.20 0.79 -0.75 4.18 4.41 1uezA4 ILE 95 HB -0.01 0.01 -0.21 -0.04 1.89 1.64 1uezA4 ILE 95 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1uezA4 ILE 95 HG13 -0.01 0.01 0.10 -0.04 1.21 1.27 1uezA4 ILE 95 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1uezA4 ILE 95 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1uezA4 SER 96 H -0.01 0.21 0.10 -0.55 8.46 8.22 1uezA4 SER 96 HA -0.01 0.20 1.03 -0.75 4.49 4.95 1uezA4 SER 96 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1uezA4 SER 96 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1uezA4 GLY 97 H -0.01 0.31 0.16 -0.55 8.43 8.35 1uezA4 GLY 97 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 1uezA4 GLY 97 HA3 -0.01 0.13 0.47 -0.51 4.01 4.10 1uezA4 PRO 98 HA -0.01 0.09 0.53 -0.51 4.44 4.55 1uezA4 PRO 98 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 1uezA4 PRO 98 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1uezA4 PRO 98 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1uezA4 PRO 98 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1uezA4 PRO 98 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 1uezA4 PRO 98 HD3 -0.00 0.11 0.21 -0.04 3.65 3.92 1uezA4 SER 99 H -0.01 0.04 0.07 -0.55 8.46 8.02 1uezA4 SER 99 HA -0.01 0.07 0.37 -0.75 4.49 4.17 1uezA4 SER 99 HB2 -0.01 0.17 -0.17 -0.04 3.95 3.90 1uezA4 SER 99 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 1uezA4 SER 100 H -0.00 0.02 0.10 -0.55 8.46 8.03 1uezA4 SER 100 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 1uezA4 SER 100 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1uezA4 SER 100 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.89 1uezA4 GLY 101 H -0.00 0.01 0.13 -0.55 8.43 8.02 1uezA4 GLY 101 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 1uezA4 GLY 101 HA3 -0.00 0.02 0.18 -0.51 4.01 3.70