============================================================================= 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 -5.923 22.267 1.218 -99.200 -91.000 PHE 25 1.000 -0.409 7.624 0.481 -99.200 -91.000 HIS 33 0.900 9.555 6.795 15.709 -99.200 -91.000 TYR 38 0.840 7.765 0.948 5.846 -99.200 -91.000 HIS 72 0.900 5.078 11.197 9.480 -99.200 -91.000 TYR 90 0.840 8.037 -5.570 -1.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uezA20 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.62 1uezA20 GLY 1 HA3 0.00 -0.07 0.19 -0.51 4.01 3.63 1uezA20 SER 2 H 0.00 0.23 0.15 -0.55 8.46 8.30 1uezA20 SER 2 HA 0.00 0.06 0.42 -0.75 4.49 4.22 1uezA20 SER 2 HB2 0.00 0.26 0.02 -0.04 3.95 4.20 1uezA20 SER 2 HB3 0.00 -0.08 -0.14 -0.04 3.93 3.68 1uezA20 SER 3 H 0.00 0.30 0.22 -0.55 8.46 8.44 1uezA20 SER 3 HA 0.00 0.14 0.69 -0.75 4.49 4.57 1uezA20 SER 3 HB2 0.00 -0.05 -0.15 -0.04 3.95 3.71 1uezA20 SER 3 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 1uezA20 GLY 4 H 0.00 0.19 0.21 -0.55 8.43 8.29 1uezA20 GLY 4 HA2 0.01 0.21 0.94 -0.51 4.01 4.65 1uezA20 GLY 4 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1uezA20 SER 5 H 0.01 0.32 0.23 -0.55 8.46 8.48 1uezA20 SER 5 HA 0.01 0.07 0.61 -0.75 4.49 4.43 1uezA20 SER 5 HB2 0.01 -0.05 -0.19 -0.04 3.95 3.68 1uezA20 SER 5 HB3 0.02 0.18 0.01 -0.04 3.93 4.10 1uezA20 SER 6 H 0.02 0.12 0.19 -0.55 8.46 8.25 1uezA20 SER 6 HA 0.03 0.21 0.96 -0.75 4.49 4.94 1uezA20 SER 6 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 1uezA20 SER 6 HB3 0.06 -0.03 0.09 -0.04 3.93 4.01 1uezA20 GLY 7 H 0.08 0.05 0.12 -0.55 8.43 8.14 1uezA20 GLY 7 HA2 0.28 0.01 0.43 -0.51 4.01 4.21 1uezA20 GLY 7 HA3 0.16 0.07 0.44 -0.51 4.01 4.17 1uezA20 GLU 8 H 0.13 0.31 0.09 -0.55 8.60 8.59 1uezA20 GLU 8 HA 0.06 0.17 0.75 -0.75 4.29 4.51 1uezA20 GLU 8 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.00 1uezA20 GLU 8 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1uezA20 GLU 8 HG2 0.02 0.05 0.07 -0.04 2.34 2.45 1uezA20 GLU 8 HG3 0.02 0.04 -0.26 -0.04 2.34 2.10 1uezA20 VAL 9 H 0.09 0.17 0.07 -0.55 8.24 8.01 1uezA20 VAL 9 HA 0.10 -0.05 0.81 -0.75 4.13 4.23 1uezA20 VAL 9 HB 0.05 0.01 0.13 -0.04 2.12 2.27 1uezA20 VAL 9 HG13 0.04 0.07 -0.14 -0.04 0.97 0.89 1uezA20 VAL 9 HG23 0.15 -0.03 -0.01 -0.04 0.95 1.02 1uezA20 ARG 10 H 0.01 0.41 0.48 -0.55 8.46 8.80 1uezA20 ARG 10 HA -0.00 0.18 0.79 -0.75 4.34 4.56 1uezA20 ARG 10 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 1uezA20 ARG 10 HB3 -0.02 0.04 0.08 -0.04 1.80 1.86 1uezA20 ARG 10 HG2 -0.02 0.12 0.18 -0.04 1.67 1.91 1uezA20 ARG 10 HG3 -0.04 -0.02 -0.12 -0.04 1.67 1.44 1uezA20 ARG 10 HD2 -0.05 0.05 0.04 -0.04 3.22 3.22 1uezA20 ARG 10 HD3 -0.06 -0.11 -0.18 -0.04 3.22 2.82 1uezA20 LEU 11 H -0.01 0.20 0.12 -0.55 8.37 8.14 1uezA20 LEU 11 HA -0.01 0.23 1.01 -0.75 4.35 4.83 1uezA20 LEU 11 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.71 1uezA20 LEU 11 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1uezA20 LEU 11 HG 0.00 0.01 -0.28 -0.04 1.64 1.33 1uezA20 LEU 11 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1uezA20 LEU 11 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1uezA20 VAL 12 H -0.03 0.68 0.24 -0.55 8.24 8.58 1uezA20 VAL 12 HA -0.02 0.19 0.83 -0.75 4.13 4.37 1uezA20 VAL 12 HB -0.09 -0.01 0.07 -0.04 2.12 2.06 1uezA20 VAL 12 HG13 -0.07 -0.01 -0.16 -0.04 0.97 0.68 1uezA20 VAL 12 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.69 1uezA20 SER 13 H -0.00 0.24 0.18 -0.55 8.46 8.32 1uezA20 SER 13 HA 0.02 0.21 1.07 -0.75 4.49 5.03 1uezA20 SER 13 HB2 0.01 0.15 0.08 -0.04 3.95 4.15 1uezA20 SER 13 HB3 0.01 0.01 -0.08 -0.04 3.93 3.83 1uezA20 LEU 14 H 0.05 0.20 0.12 -0.55 8.37 8.20 1uezA20 LEU 14 HA 0.05 0.17 0.96 -0.75 4.35 4.78 1uezA20 LEU 14 HB2 0.15 -0.04 0.03 -0.04 1.64 1.73 1uezA20 LEU 14 HB3 0.10 0.11 0.18 -0.04 1.64 1.99 1uezA20 LEU 14 HG 0.30 0.18 0.11 -0.04 1.64 2.18 1uezA20 LEU 14 HD13 0.08 -0.05 0.03 -0.04 0.93 0.95 1uezA20 LEU 14 HD23 0.06 -0.06 -0.33 -0.04 0.89 0.52 1uezA20 ARG 15 H 0.04 0.17 0.22 -0.55 8.46 8.34 1uezA20 ARG 15 HA 0.02 0.16 0.95 -0.75 4.34 4.71 1uezA20 ARG 15 HB2 0.02 -0.01 0.04 -0.04 1.90 1.90 1uezA20 ARG 15 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1uezA20 ARG 15 HG2 0.01 0.03 0.04 -0.04 1.67 1.72 1uezA20 ARG 15 HG3 0.02 0.03 -0.22 -0.04 1.67 1.46 1uezA20 ARG 15 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1uezA20 ARG 15 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1uezA20 ARG 16 H 0.01 0.06 0.11 -0.55 8.46 8.09 1uezA20 ARG 16 HA 0.01 -0.03 0.44 -0.75 4.34 4.01 1uezA20 ARG 16 HB2 0.02 -0.11 -0.27 -0.04 1.90 1.50 1uezA20 ARG 16 HB3 0.02 0.19 0.17 -0.04 1.80 2.14 1uezA20 ARG 16 HG2 0.05 0.03 0.00 -0.04 1.67 1.72 1uezA20 ARG 16 HG3 0.05 -0.04 0.08 -0.04 1.67 1.72 1uezA20 ARG 16 HD2 0.02 -0.06 0.03 -0.04 3.22 3.18 1uezA20 ARG 16 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 1uezA20 ALA 17 H -0.01 0.13 0.07 -0.55 8.40 8.05 1uezA20 ALA 17 HA -0.07 0.33 0.43 -0.75 4.34 4.28 1uezA20 ALA 17 HB3 -0.05 -0.02 -0.14 -0.04 1.41 1.16 1uezA20 LYS 18 H -0.20 0.24 -0.07 -0.55 8.42 7.83 1uezA20 LYS 18 HA -0.16 0.09 0.36 -0.75 4.32 3.85 1uezA20 LYS 18 HB2 -0.11 0.23 0.22 -0.04 1.87 2.17 1uezA20 LYS 18 HB3 -0.33 -0.01 -0.05 -0.04 1.79 1.36 1uezA20 LYS 18 HG2 -0.19 -0.03 0.16 -0.04 1.46 1.36 1uezA20 LYS 18 HG3 -0.17 0.00 0.12 -0.04 1.46 1.37 1uezA20 LYS 18 HD2 -0.04 0.03 0.09 -0.04 1.69 1.72 1uezA20 LYS 18 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.70 1uezA20 LYS 18 HE2 0.04 -0.00 0.04 -0.04 2.99 3.03 1uezA20 LYS 18 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1uezA20 ALA 19 H -0.17 0.18 -0.03 -0.55 8.40 7.84 1uezA20 ALA 19 HA -0.11 0.04 0.33 -0.75 4.34 3.85 1uezA20 ALA 19 HB3 -0.11 0.01 0.02 -0.04 1.41 1.30 1uezA20 HIS 20 H -0.65 0.53 -0.35 -0.55 8.41 7.39 1uezA20 HIS 20 HA -0.02 0.03 0.57 -0.75 4.63 4.46 1uezA20 HIS 20 HB2 -0.01 0.00 0.00 -0.04 3.26 3.21 1uezA20 HIS 20 HB3 -0.01 0.00 0.07 -0.04 3.20 3.22 1uezA20 HIS 20 HD2 -0.01 -0.02 0.08 -0.04 6.97 6.97 1uezA20 HIS 20 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 1uezA20 GLU 21 H 0.03 0.12 0.13 -0.55 8.60 8.33 1uezA20 GLU 21 HA -0.00 -0.09 0.36 -0.75 4.29 3.80 1uezA20 GLU 21 HB2 0.09 0.13 -0.38 -0.04 2.09 1.89 1uezA20 GLU 21 HB3 0.03 0.07 0.04 -0.04 1.99 2.09 1uezA20 GLU 21 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1uezA20 GLU 21 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 1uezA20 GLY 22 H -0.07 0.03 0.00 -0.55 8.43 7.84 1uezA20 GLY 22 HA2 -0.12 0.11 0.31 -0.51 4.01 3.80 1uezA20 GLY 22 HA3 -0.18 -0.02 0.37 -0.51 4.01 3.67 1uezA20 LEU 23 H -0.34 0.19 0.09 -0.55 8.37 7.75 1uezA20 LEU 23 HA -0.02 0.56 0.88 -0.75 4.35 5.02 1uezA20 LEU 23 HB2 0.16 -0.08 0.13 -0.04 1.64 1.81 1uezA20 LEU 23 HB3 0.08 0.02 0.07 -0.04 1.64 1.77 1uezA20 LEU 23 HG -0.42 -0.03 0.02 -0.04 1.64 1.17 1uezA20 LEU 23 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1uezA20 LEU 23 HD23 -0.07 0.06 -0.40 -0.04 0.89 0.44 1uezA20 GLY 24 H -0.06 0.11 -0.51 -0.55 8.43 7.42 1uezA20 GLY 24 HA2 0.03 0.06 0.27 -0.51 4.01 3.85 1uezA20 GLY 24 HA3 0.08 0.08 0.59 -0.51 4.01 4.25 1uezA20 PHE 25 H -0.07 0.11 -0.65 -0.55 8.34 7.17 1uezA20 PHE 25 HA 0.01 0.22 1.05 -0.75 4.62 5.16 1uezA20 PHE 25 HB2 0.02 0.10 0.02 -0.04 3.15 3.25 1uezA20 PHE 25 HB3 0.01 -0.06 -0.13 -0.04 3.06 2.83 1uezA20 PHE 25 HD2 0.01 0.15 -0.24 -0.04 7.28 7.16 1uezA20 PHE 25 HE2 -0.00 0.02 -0.17 -0.04 7.38 7.19 1uezA20 PHE 25 HZ -0.01 0.03 -0.12 -0.04 7.32 7.18 1uezA20 SER 26 H 0.11 0.46 0.28 -0.55 8.46 8.76 1uezA20 SER 26 HA -0.14 0.16 0.78 -0.75 4.49 4.53 1uezA20 SER 26 HB2 0.04 -0.03 0.13 -0.04 3.95 4.05 1uezA20 SER 26 HB3 0.06 0.12 0.03 -0.04 3.93 4.10 1uezA20 ILE 27 H 0.01 0.20 0.23 -0.55 8.25 8.14 1uezA20 ILE 27 HA 0.20 0.23 1.13 -0.75 4.18 4.98 1uezA20 ILE 27 HB 0.11 0.08 0.10 -0.04 1.89 2.15 1uezA20 ILE 27 HG12 -0.18 -0.03 0.01 -0.04 1.49 1.25 1uezA20 ILE 27 HG13 -0.22 -0.01 -0.12 -0.04 1.21 0.83 1uezA20 ILE 27 HG23 0.17 -0.00 -0.27 -0.04 0.93 0.79 1uezA20 ILE 27 HD13 -0.15 0.03 -0.13 -0.04 0.88 0.59 1uezA20 ARG 28 H 0.23 0.54 0.28 -0.55 8.46 8.95 1uezA20 ARG 28 HA 0.23 0.17 0.78 -0.75 4.34 4.76 1uezA20 ARG 28 HB2 0.04 -0.05 0.07 -0.04 1.90 1.93 1uezA20 ARG 28 HB3 0.06 0.04 -0.06 -0.04 1.80 1.79 1uezA20 ARG 28 HG2 0.15 -0.09 -0.60 -0.04 1.67 1.09 1uezA20 ARG 28 HG3 0.19 -0.03 -0.27 -0.04 1.67 1.52 1uezA20 ARG 28 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.11 1uezA20 ARG 28 HD3 0.06 -0.00 -0.06 -0.04 3.22 3.18 1uezA20 GLY 29 H -0.07 0.12 0.16 -0.55 8.43 8.10 1uezA20 GLY 29 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 1uezA20 GLY 29 HA3 0.19 0.21 0.65 -0.51 4.01 4.55 1uezA20 GLY 30 H 0.14 0.51 0.06 -0.55 8.43 8.59 1uezA20 GLY 30 HA2 0.08 0.39 0.35 -0.51 4.01 4.32 1uezA20 GLY 30 HA3 0.09 -0.12 0.90 -0.51 4.01 4.37 1uezA20 SER 31 H 0.05 0.98 -0.19 -0.55 8.46 8.76 1uezA20 SER 31 HA 0.06 0.16 0.32 -0.75 4.49 4.28 1uezA20 SER 31 HB2 0.03 -0.12 -0.07 -0.04 3.95 3.75 1uezA20 SER 31 HB3 0.03 -0.03 -0.16 -0.04 3.93 3.73 1uezA20 GLU 32 H 0.06 -0.05 -0.39 -0.55 8.60 7.68 1uezA20 GLU 32 HA 0.06 0.07 0.28 -0.75 4.29 3.94 1uezA20 GLU 32 HB2 0.04 -0.16 0.10 -0.04 2.09 2.03 1uezA20 GLU 32 HB3 0.04 0.04 0.00 -0.04 1.99 2.04 1uezA20 GLU 32 HG2 0.09 0.09 -0.09 -0.04 2.34 2.38 1uezA20 GLU 32 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 1uezA20 HIS 33 H 0.16 0.32 -0.33 -0.55 8.41 8.01 1uezA20 HIS 33 HA 0.01 0.10 0.56 -0.75 4.63 4.55 1uezA20 HIS 33 HB2 0.03 0.02 -0.04 -0.04 3.26 3.23 1uezA20 HIS 33 HB3 0.02 -0.01 -0.08 -0.04 3.20 3.09 1uezA20 HIS 33 HD2 -0.00 0.01 -0.13 -0.04 6.97 6.80 1uezA20 HIS 33 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 1uezA20 GLY 34 H 0.11 0.17 -0.16 -0.55 8.43 8.00 1uezA20 GLY 34 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 1uezA20 GLY 34 HA3 0.04 0.13 0.75 -0.51 4.01 4.42 1uezA20 VAL 35 H 0.12 0.20 -0.03 -0.55 8.24 7.98 1uezA20 VAL 35 HA 0.12 0.24 0.88 -0.75 4.13 4.61 1uezA20 VAL 35 HB 0.19 -0.04 0.08 -0.04 2.12 2.31 1uezA20 VAL 35 HG13 0.08 0.00 -0.37 -0.04 0.97 0.64 1uezA20 VAL 35 HG23 0.19 0.00 -0.03 -0.04 0.95 1.07 1uezA20 GLY 36 H 0.36 0.09 0.08 -0.55 8.43 8.42 1uezA20 GLY 36 HA2 0.02 0.30 0.64 -0.51 4.01 4.46 1uezA20 GLY 36 HA3 -0.05 0.03 0.40 -0.51 4.01 3.88 1uezA20 ILE 37 H -0.38 0.23 0.07 -0.55 8.25 7.61 1uezA20 ILE 37 HA 0.02 0.30 1.04 -0.75 4.18 4.78 1uezA20 ILE 37 HB -0.11 0.20 0.12 -0.04 1.89 2.06 1uezA20 ILE 37 HG12 -0.05 -0.13 -0.34 -0.04 1.49 0.93 1uezA20 ILE 37 HG13 -0.03 -0.08 -0.11 -0.04 1.21 0.94 1uezA20 ILE 37 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.80 1uezA20 ILE 37 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1uezA20 TYR 38 H 0.21 0.40 0.24 -0.55 8.29 8.60 1uezA20 TYR 38 HA 0.06 -0.04 0.83 -0.75 4.56 4.66 1uezA20 TYR 38 HB2 0.06 -0.05 -0.10 -0.04 3.06 2.93 1uezA20 TYR 38 HB3 0.05 0.29 0.12 -0.04 2.98 3.39 1uezA20 TYR 38 HD2 0.06 0.22 -0.17 -0.04 7.15 7.21 1uezA20 TYR 38 HE2 0.06 -0.11 -0.08 -0.04 6.85 6.67 1uezA20 VAL 39 H 0.18 0.31 -0.00 -0.55 8.24 8.18 1uezA20 VAL 39 HA 0.26 0.20 0.58 -0.75 4.13 4.41 1uezA20 VAL 39 HB 0.07 -0.10 -0.03 -0.04 2.12 2.02 1uezA20 VAL 39 HG13 0.13 -0.02 -0.40 -0.04 0.97 0.63 1uezA20 VAL 39 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.64 1uezA20 SER 40 H 0.18 0.99 0.24 -0.55 8.46 9.33 1uezA20 SER 40 HA 0.09 0.21 0.79 -0.75 4.49 4.83 1uezA20 SER 40 HB2 0.08 0.01 -0.20 -0.04 3.95 3.80 1uezA20 SER 40 HB3 0.14 -0.07 -0.65 -0.04 3.93 3.30 1uezA20 LEU 41 H 0.12 0.20 0.22 -0.55 8.37 8.37 1uezA20 LEU 41 HA 0.06 0.23 0.73 -0.75 4.35 4.62 1uezA20 LEU 41 HB2 0.05 0.14 -0.16 -0.04 1.64 1.62 1uezA20 LEU 41 HB3 0.05 -0.11 -0.00 -0.04 1.64 1.54 1uezA20 LEU 41 HG 0.04 -0.00 0.05 -0.04 1.64 1.68 1uezA20 LEU 41 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1uezA20 LEU 41 HD23 0.04 -0.05 -0.31 -0.04 0.89 0.53 1uezA20 VAL 42 H 0.06 0.31 0.10 -0.55 8.24 8.15 1uezA20 VAL 42 HA 0.12 0.11 0.92 -0.75 4.13 4.53 1uezA20 VAL 42 HB 0.05 -0.07 -0.01 -0.04 2.12 2.05 1uezA20 VAL 42 HG13 0.04 0.09 -0.26 -0.04 0.97 0.79 1uezA20 VAL 42 HG23 0.08 0.00 -0.31 -0.04 0.95 0.68 1uezA20 GLU 43 H 0.07 0.46 0.20 -0.55 8.60 8.78 1uezA20 GLU 43 HA 0.03 0.09 0.49 -0.75 4.29 4.14 1uezA20 GLU 43 HB2 0.05 -0.04 0.20 -0.04 2.09 2.26 1uezA20 GLU 43 HB3 0.03 0.13 0.04 -0.04 1.99 2.15 1uezA20 GLU 43 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1uezA20 GLU 43 HG3 0.03 -0.07 0.01 -0.04 2.34 2.27 1uezA20 PRO 44 HA 0.02 0.12 0.55 -0.51 4.44 4.62 1uezA20 PRO 44 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1uezA20 PRO 44 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1uezA20 PRO 44 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1uezA20 PRO 44 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1uezA20 PRO 44 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1uezA20 PRO 44 HD3 0.02 0.15 0.26 -0.04 3.65 4.04 1uezA20 GLY 45 H 0.01 0.17 0.15 -0.55 8.43 8.21 1uezA20 GLY 45 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1uezA20 GLY 45 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1uezA20 SER 46 H 0.02 0.06 -0.76 -0.55 8.46 7.24 1uezA20 SER 46 HA 0.02 0.22 0.70 -0.75 4.49 4.69 1uezA20 SER 46 HB2 0.04 -0.08 0.08 -0.04 3.95 3.95 1uezA20 SER 46 HB3 0.04 0.12 -0.25 -0.04 3.93 3.80 1uezA20 LEU 47 H 0.04 0.18 0.14 -0.55 8.37 8.18 1uezA20 LEU 47 HA 0.02 0.15 0.45 -0.75 4.35 4.21 1uezA20 LEU 47 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 1uezA20 LEU 47 HB3 0.04 -0.02 0.17 -0.04 1.64 1.79 1uezA20 LEU 47 HG 0.02 0.01 0.06 -0.04 1.64 1.69 1uezA20 LEU 47 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1uezA20 LEU 47 HD23 0.02 0.05 -0.08 -0.04 0.89 0.84 1uezA20 ALA 48 H 0.07 0.14 -0.01 -0.55 8.40 8.06 1uezA20 ALA 48 HA 0.01 0.06 0.27 -0.75 4.34 3.92 1uezA20 ALA 48 HB3 0.11 0.03 -0.06 -0.04 1.41 1.46 1uezA20 GLU 49 H 0.03 0.04 -0.60 -0.55 8.60 7.52 1uezA20 GLU 49 HA -0.01 0.36 0.26 -0.75 4.29 4.15 1uezA20 GLU 49 HB2 0.02 0.03 -0.02 -0.04 2.09 2.07 1uezA20 GLU 49 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 1uezA20 GLU 49 HG2 0.01 -0.12 -0.03 -0.04 2.34 2.15 1uezA20 GLU 49 HG3 0.00 0.05 -0.09 -0.04 2.34 2.26 1uezA20 LYS 50 H 0.01 0.32 -0.11 -0.55 8.42 8.09 1uezA20 LYS 50 HA -0.00 0.02 0.41 -0.75 4.32 4.00 1uezA20 LYS 50 HB2 0.01 0.00 0.21 -0.04 1.87 2.05 1uezA20 LYS 50 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1uezA20 LYS 50 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 1uezA20 LYS 50 HG3 0.01 0.16 0.01 -0.04 1.46 1.60 1uezA20 LYS 50 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 1uezA20 LYS 50 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.56 1uezA20 LYS 50 HE2 0.01 0.04 -0.72 -0.04 2.99 2.28 1uezA20 LYS 50 HE3 0.01 -0.14 -0.45 -0.04 2.99 2.37 1uezA20 GLU 51 H -0.01 0.62 -0.23 -0.55 8.60 8.44 1uezA20 GLU 51 HA -0.01 0.08 0.48 -0.75 4.29 4.08 1uezA20 GLU 51 HB2 -0.04 0.02 0.06 -0.04 2.09 2.09 1uezA20 GLU 51 HB3 -0.03 -0.08 0.15 -0.04 1.99 1.99 1uezA20 GLU 51 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1uezA20 GLU 51 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.18 1uezA20 GLY 52 H -0.02 0.42 -0.79 -0.55 8.43 7.49 1uezA20 GLY 52 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 1uezA20 GLY 52 HA3 -0.03 0.06 0.71 -0.51 4.01 4.24 1uezA20 LEU 53 H -0.07 0.12 -0.32 -0.55 8.37 7.56 1uezA20 LEU 53 HA -0.12 -0.06 0.20 -0.75 4.35 3.63 1uezA20 LEU 53 HB2 -0.14 0.12 0.06 -0.04 1.64 1.64 1uezA20 LEU 53 HB3 -0.12 -0.17 -0.33 -0.04 1.64 0.98 1uezA20 LEU 53 HG -0.33 -0.08 -0.06 -0.04 1.64 1.12 1uezA20 LEU 53 HD13 -0.35 0.01 -0.11 -0.04 0.93 0.43 1uezA20 LEU 53 HD23 -1.11 -0.02 -0.14 -0.04 0.89 -0.42 1uezA20 ARG 54 H -0.08 0.08 0.04 -0.55 8.46 7.96 1uezA20 ARG 54 HA 0.00 -0.04 0.26 -0.75 4.34 3.80 1uezA20 ARG 54 HB2 -0.02 0.22 -0.38 -0.04 1.90 1.67 1uezA20 ARG 54 HB3 -0.01 0.04 -0.19 -0.04 1.80 1.61 1uezA20 ARG 54 HG2 0.00 -0.03 0.19 -0.04 1.67 1.79 1uezA20 ARG 54 HG3 -0.01 0.09 0.03 -0.04 1.67 1.74 1uezA20 ARG 54 HD2 0.00 0.07 -0.05 -0.04 3.22 3.20 1uezA20 ARG 54 HD3 0.01 -0.20 0.03 -0.04 3.22 3.02 1uezA20 VAL 55 H 0.03 0.12 -0.06 -0.55 8.24 7.77 1uezA20 VAL 55 HA 0.06 -0.07 0.10 -0.75 4.13 3.46 1uezA20 VAL 55 HB 0.03 -0.01 0.05 -0.04 2.12 2.15 1uezA20 VAL 55 HG13 0.03 0.04 -0.17 -0.04 0.97 0.84 1uezA20 VAL 55 HG23 0.06 -0.02 -0.43 -0.04 0.95 0.52 1uezA20 GLY 56 H 0.07 0.09 0.19 -0.55 8.43 8.23 1uezA20 GLY 56 HA2 0.02 -0.01 0.37 -0.51 4.01 3.87 1uezA20 GLY 56 HA3 0.01 0.17 0.71 -0.51 4.01 4.40 1uezA20 ASP 57 H 0.02 0.46 0.09 -0.55 8.40 8.42 1uezA20 ASP 57 HA 0.03 0.16 0.32 -0.75 4.63 4.39 1uezA20 ASP 57 HB2 -0.03 -0.10 0.03 -0.04 2.71 2.56 1uezA20 ASP 57 HB3 -0.02 -0.10 0.02 -0.04 2.70 2.55 1uezA20 GLN 58 H 0.08 0.09 0.21 -0.55 8.47 8.31 1uezA20 GLN 58 HA -0.01 0.19 1.13 -0.75 4.36 4.92 1uezA20 GLN 58 HB2 0.48 0.13 -0.01 -0.04 2.15 2.70 1uezA20 GLN 58 HB3 0.20 -0.10 0.24 -0.04 2.02 2.32 1uezA20 GLN 58 HG2 -0.23 -0.05 -0.29 -0.04 2.40 1.78 1uezA20 GLN 58 HG3 -1.30 0.11 -0.02 -0.04 2.39 1.14 1uezA20 GLN 58 HE21 0.16 0.00 0.00 -0.04 6.97 7.09 1uezA20 GLN 58 HE22 0.31 -0.00 0.03 -0.04 7.69 7.99 1uezA20 ILE 59 H -0.12 0.24 0.05 -0.55 8.25 7.87 1uezA20 ILE 59 HA -0.04 0.28 0.56 -0.75 4.18 4.23 1uezA20 ILE 59 HB -0.02 -0.06 -0.01 -0.04 1.89 1.76 1uezA20 ILE 59 HG12 0.02 -0.10 -0.23 -0.04 1.49 1.14 1uezA20 ILE 59 HG13 0.19 -0.01 -0.23 -0.04 1.21 1.12 1uezA20 ILE 59 HG23 0.03 0.03 -0.14 -0.04 0.93 0.82 1uezA20 ILE 59 HD13 -0.09 0.02 -0.22 -0.04 0.88 0.55 1uezA20 LEU 60 H -0.03 0.55 0.54 -0.55 8.37 8.88 1uezA20 LEU 60 HA -0.08 -0.02 0.49 -0.75 4.35 3.98 1uezA20 LEU 60 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1uezA20 LEU 60 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.58 1uezA20 LEU 60 HG 0.03 0.26 0.20 -0.04 1.64 2.09 1uezA20 LEU 60 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1uezA20 LEU 60 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.79 1uezA20 ARG 61 H -0.01 0.22 0.19 -0.55 8.46 8.30 1uezA20 ARG 61 HA -0.02 0.09 1.07 -0.75 4.34 4.73 1uezA20 ARG 61 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.78 1uezA20 ARG 61 HB3 -0.00 0.03 -0.24 -0.04 1.80 1.54 1uezA20 ARG 61 HG2 -0.01 0.06 -0.39 -0.04 1.67 1.29 1uezA20 ARG 61 HG3 -0.02 -0.05 -0.33 -0.04 1.67 1.23 1uezA20 ARG 61 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.03 1uezA20 ARG 61 HD3 -0.01 0.15 -0.08 -0.04 3.22 3.25 1uezA20 VAL 62 H -0.00 0.64 0.07 -0.55 8.24 8.40 1uezA20 VAL 62 HA 0.02 0.12 0.83 -0.75 4.13 4.34 1uezA20 VAL 62 HB 0.01 -0.02 -0.29 -0.04 2.12 1.78 1uezA20 VAL 62 HG13 -0.00 0.05 0.02 -0.04 0.97 0.99 1uezA20 VAL 62 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1uezA20 ASN 63 H 0.01 0.76 0.15 -0.55 8.53 8.91 1uezA20 ASN 63 HA 0.01 -0.15 0.55 -0.75 4.76 4.41 1uezA20 ASN 63 HB2 0.00 0.04 -0.27 -0.04 2.88 2.62 1uezA20 ASN 63 HB3 -0.00 -0.05 0.40 -0.04 2.79 3.10 1uezA20 ASN 63 HD21 0.00 0.10 0.09 -0.04 7.03 7.18 1uezA20 ASN 63 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 1uezA20 ASP 64 H -0.00 0.39 -0.57 -0.55 8.40 7.66 1uezA20 ASP 64 HA -0.00 0.08 0.34 -0.75 4.63 4.29 1uezA20 ASP 64 HB2 -0.00 0.06 -0.38 -0.04 2.71 2.35 1uezA20 ASP 64 HB3 -0.00 -0.04 -0.06 -0.04 2.70 2.56 1uezA20 LYS 65 H -0.00 0.19 0.15 -0.55 8.42 8.21 1uezA20 LYS 65 HA -0.01 0.08 0.51 -0.75 4.32 4.15 1uezA20 LYS 65 HB2 -0.01 0.05 0.14 -0.04 1.87 2.01 1uezA20 LYS 65 HB3 -0.01 0.05 -0.00 -0.04 1.79 1.79 1uezA20 LYS 65 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 1uezA20 LYS 65 HG3 -0.01 0.02 0.06 -0.04 1.46 1.50 1uezA20 LYS 65 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1uezA20 LYS 65 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 1uezA20 LYS 65 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1uezA20 LYS 65 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.94 1uezA20 SER 66 H -0.01 0.16 0.19 -0.55 8.46 8.26 1uezA20 SER 66 HA -0.01 0.07 0.89 -0.75 4.49 4.67 1uezA20 SER 66 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 1uezA20 SER 66 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 1uezA20 LEU 67 H -0.02 0.32 0.24 -0.55 8.37 8.37 1uezA20 LEU 67 HA -0.01 0.07 0.46 -0.75 4.35 4.11 1uezA20 LEU 67 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 1uezA20 LEU 67 HB3 -0.02 -0.07 -0.12 -0.04 1.64 1.38 1uezA20 LEU 67 HG -0.02 0.03 -0.03 -0.04 1.64 1.59 1uezA20 LEU 67 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.78 1uezA20 LEU 67 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1uezA20 ALA 68 H -0.04 0.33 0.10 -0.55 8.40 8.24 1uezA20 ALA 68 HA -0.04 0.03 0.40 -0.75 4.34 3.98 1uezA20 ALA 68 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1uezA20 ARG 69 H -0.01 0.30 -0.88 -0.55 8.46 7.32 1uezA20 ARG 69 HA 0.02 0.15 0.65 -0.75 4.34 4.40 1uezA20 ARG 69 HB2 0.02 -0.03 0.01 -0.04 1.90 1.85 1uezA20 ARG 69 HB3 0.03 -0.14 0.09 -0.04 1.80 1.74 1uezA20 ARG 69 HG2 0.04 -0.03 -0.21 -0.04 1.67 1.43 1uezA20 ARG 69 HG3 0.04 0.13 -0.21 -0.04 1.67 1.59 1uezA20 ARG 69 HD2 0.02 0.09 -0.20 -0.04 3.22 3.09 1uezA20 ARG 69 HD3 0.01 -0.14 -0.48 -0.04 3.22 2.57 1uezA20 VAL 70 H 0.01 0.18 0.11 -0.55 8.24 8.00 1uezA20 VAL 70 HA 0.01 0.07 0.42 -0.75 4.13 3.87 1uezA20 VAL 70 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 1uezA20 VAL 70 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.91 1uezA20 VAL 70 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1uezA20 THR 71 H 0.01 0.17 0.22 -0.55 8.28 8.13 1uezA20 THR 71 HA 0.05 0.01 0.65 -0.75 4.39 4.34 1uezA20 THR 71 HB 0.03 0.01 0.13 -0.04 4.32 4.46 1uezA20 THR 71 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 1uezA20 HIS 72 H 0.12 0.22 0.23 -0.55 8.41 8.44 1uezA20 HIS 72 HA -0.01 0.13 0.24 -0.75 4.63 4.23 1uezA20 HIS 72 HB2 -0.05 0.16 0.20 -0.04 3.26 3.54 1uezA20 HIS 72 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.13 1uezA20 HIS 72 HD2 -0.00 0.05 -0.44 -0.04 6.97 6.53 1uezA20 HIS 72 HE1 -0.02 -0.01 0.05 -0.04 7.75 7.72 1uezA20 ALA 73 H 0.04 -0.07 -0.59 -0.55 8.40 7.24 1uezA20 ALA 73 HA -0.04 0.16 0.52 -0.75 4.34 4.22 1uezA20 ALA 73 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1uezA20 GLU 74 H -0.01 -0.01 -0.07 -0.55 8.60 7.97 1uezA20 GLU 74 HA -0.02 0.11 0.37 -0.75 4.29 3.99 1uezA20 GLU 74 HB2 -0.00 -0.09 0.26 -0.04 2.09 2.22 1uezA20 GLU 74 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.02 1uezA20 GLU 74 HG2 -0.00 -0.06 0.09 -0.04 2.34 2.33 1uezA20 GLU 74 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.37 1uezA20 ALA 75 H -0.03 0.43 -0.13 -0.55 8.40 8.13 1uezA20 ALA 75 HA -0.04 0.04 0.23 -0.75 4.34 3.82 1uezA20 ALA 75 HB3 -0.05 0.03 -0.09 -0.04 1.41 1.26 1uezA20 VAL 76 H -0.14 0.28 -0.55 -0.55 8.24 7.29 1uezA20 VAL 76 HA -0.14 0.00 0.42 -0.75 4.13 3.66 1uezA20 VAL 76 HB -0.13 0.09 0.19 -0.04 2.12 2.23 1uezA20 VAL 76 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.74 1uezA20 VAL 76 HG23 -0.33 -0.07 0.08 -0.04 0.95 0.59 1uezA20 LYS 77 H -0.06 0.74 -0.00 -0.55 8.42 8.54 1uezA20 LYS 77 HA -0.05 -0.04 0.29 -0.75 4.32 3.77 1uezA20 LYS 77 HB2 -0.03 0.04 0.20 -0.04 1.87 2.03 1uezA20 LYS 77 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 1uezA20 LYS 77 HG2 -0.04 -0.03 0.03 -0.04 1.46 1.38 1uezA20 LYS 77 HG3 -0.04 0.02 0.03 -0.04 1.46 1.44 1uezA20 LYS 77 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.51 1uezA20 LYS 77 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1uezA20 LYS 77 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1uezA20 LYS 77 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1uezA20 ALA 78 H -0.05 0.26 -0.90 -0.55 8.40 7.17 1uezA20 ALA 78 HA -0.02 0.06 0.62 -0.75 4.34 4.24 1uezA20 ALA 78 HB3 -0.02 -0.03 -0.04 -0.04 1.41 1.28 1uezA20 LEU 79 H -0.05 0.53 0.11 -0.55 8.37 8.41 1uezA20 LEU 79 HA -0.01 -0.03 0.46 -0.75 4.35 4.01 1uezA20 LEU 79 HB2 -0.10 0.00 0.23 -0.04 1.64 1.74 1uezA20 LEU 79 HB3 -0.09 -0.12 0.03 -0.04 1.64 1.41 1uezA20 LEU 79 HG -0.00 0.08 -0.05 -0.04 1.64 1.62 1uezA20 LEU 79 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1uezA20 LEU 79 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 1uezA20 LYS 80 H -0.02 0.43 0.20 -0.55 8.42 8.48 1uezA20 LYS 80 HA -0.05 0.01 0.54 -0.75 4.32 4.07 1uezA20 LYS 80 HB2 -0.03 0.16 -0.30 -0.04 1.87 1.66 1uezA20 LYS 80 HB3 -0.03 -0.09 -0.21 -0.04 1.79 1.41 1uezA20 LYS 80 HG2 -0.06 -0.11 -0.14 -0.04 1.46 1.11 1uezA20 LYS 80 HG3 -0.07 0.02 0.04 -0.04 1.46 1.41 1uezA20 LYS 80 HD2 -0.07 0.26 -0.28 -0.04 1.69 1.57 1uezA20 LYS 80 HD3 -0.05 0.14 -0.70 -0.04 1.68 1.03 1uezA20 LYS 80 HE2 -0.06 -0.14 -0.10 -0.04 2.99 2.65 1uezA20 LYS 80 HE3 -0.05 -0.12 -0.08 -0.04 2.99 2.70 1uezA20 GLY 81 H -0.03 0.14 -0.10 -0.55 8.43 7.90 1uezA20 GLY 81 HA2 0.00 0.02 0.24 -0.51 4.01 3.77 1uezA20 GLY 81 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1uezA20 SER 82 H -0.01 0.10 -0.05 -0.55 8.46 7.96 1uezA20 SER 82 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1uezA20 SER 82 HB2 -0.01 0.22 -0.58 -0.04 3.95 3.54 1uezA20 SER 82 HB3 -0.01 0.03 0.12 -0.04 3.93 4.04 1uezA20 LYS 83 H -0.00 0.60 0.20 -0.55 8.42 8.66 1uezA20 LYS 83 HA 0.00 0.05 0.75 -0.75 4.32 4.37 1uezA20 LYS 83 HB2 -0.00 -0.04 -0.04 -0.04 1.87 1.75 1uezA20 LYS 83 HB3 0.00 0.05 0.09 -0.04 1.79 1.89 1uezA20 LYS 83 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 1uezA20 LYS 83 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.44 1uezA20 LYS 83 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1uezA20 LYS 83 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1uezA20 LYS 83 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1uezA20 LYS 83 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1uezA20 LYS 84 H 0.00 0.06 -0.05 -0.55 8.42 7.88 1uezA20 LYS 84 HA 0.01 -0.03 0.39 -0.75 4.32 3.94 1uezA20 LYS 84 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1uezA20 LYS 84 HB3 0.01 -0.06 0.04 -0.04 1.79 1.73 1uezA20 LYS 84 HG2 0.00 0.14 -0.52 -0.04 1.46 1.04 1uezA20 LYS 84 HG3 0.00 0.03 0.11 -0.04 1.46 1.56 1uezA20 LYS 84 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 1uezA20 LYS 84 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 1uezA20 LYS 84 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1uezA20 LYS 84 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1uezA20 LEU 85 H 0.01 0.02 0.07 -0.55 8.37 7.93 1uezA20 LEU 85 HA 0.01 0.19 0.62 -0.75 4.35 4.42 1uezA20 LEU 85 HB2 0.01 0.35 0.09 -0.04 1.64 2.05 1uezA20 LEU 85 HB3 0.03 -0.09 0.02 -0.04 1.64 1.56 1uezA20 LEU 85 HG 0.05 -0.10 -0.31 -0.04 1.64 1.23 1uezA20 LEU 85 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1uezA20 LEU 85 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 1uezA20 VAL 86 H 0.02 0.09 0.20 -0.55 8.24 8.00 1uezA20 VAL 86 HA 0.01 0.31 1.01 -0.75 4.13 4.71 1uezA20 VAL 86 HB 0.01 0.02 0.19 -0.04 2.12 2.29 1uezA20 VAL 86 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 1uezA20 VAL 86 HG23 0.01 0.07 -0.14 -0.04 0.95 0.84 1uezA20 LEU 87 H 0.02 0.80 0.24 -0.55 8.37 8.88 1uezA20 LEU 87 HA 0.03 0.05 0.65 -0.75 4.35 4.33 1uezA20 LEU 87 HB2 -0.05 -0.05 0.04 -0.04 1.64 1.55 1uezA20 LEU 87 HB3 -0.04 -0.01 -0.07 -0.04 1.64 1.48 1uezA20 LEU 87 HG 0.25 -0.04 -0.11 -0.04 1.64 1.70 1uezA20 LEU 87 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 1uezA20 LEU 87 HD23 0.08 -0.01 -0.24 -0.04 0.89 0.68 1uezA20 SER 88 H 0.00 0.61 0.27 -0.55 8.46 8.80 1uezA20 SER 88 HA -0.01 0.29 0.87 -0.75 4.49 4.89 1uezA20 SER 88 HB2 -0.00 0.03 0.18 -0.04 3.95 4.11 1uezA20 SER 88 HB3 -0.00 -0.13 0.11 -0.04 3.93 3.87 1uezA20 VAL 89 H -0.01 0.56 0.27 -0.55 8.24 8.51 1uezA20 VAL 89 HA 0.01 0.39 1.02 -0.75 4.13 4.80 1uezA20 VAL 89 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 1uezA20 VAL 89 HG13 -0.09 -0.04 -0.35 -0.04 0.97 0.45 1uezA20 VAL 89 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 1uezA20 TYR 90 H 0.15 0.25 0.30 -0.55 8.29 8.42 1uezA20 TYR 90 HA -0.01 0.07 0.89 -0.75 4.56 4.76 1uezA20 TYR 90 HB2 -0.00 0.01 0.07 -0.04 3.06 3.10 1uezA20 TYR 90 HB3 0.01 0.01 0.25 -0.04 2.98 3.21 1uezA20 TYR 90 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.05 1uezA20 TYR 90 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 1uezA20 SER 91 H -0.13 0.36 0.21 -0.55 8.46 8.36 1uezA20 SER 91 HA -0.31 0.15 0.88 -0.75 4.49 4.46 1uezA20 SER 91 HB2 -0.11 -0.03 0.04 -0.04 3.95 3.80 1uezA20 SER 91 HB3 -0.11 0.16 0.20 -0.04 3.93 4.14 1uezA20 ALA 92 H -0.31 0.31 0.16 -0.55 8.40 8.02 1uezA20 ALA 92 HA -0.17 0.10 0.70 -0.75 4.34 4.22 1uezA20 ALA 92 HB3 -0.28 0.02 -0.06 -0.04 1.41 1.05 1uezA20 GLY 93 H -0.03 0.08 0.12 -0.55 8.43 8.05 1uezA20 GLY 93 HA2 -0.03 0.03 0.37 -0.51 4.01 3.87 1uezA20 GLY 93 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 1uezA20 ARG 94 H -0.04 0.22 0.28 -0.55 8.46 8.37 1uezA20 ARG 94 HA -0.02 0.00 0.48 -0.75 4.34 4.05 1uezA20 ARG 94 HB2 -0.03 0.12 -0.15 -0.04 1.90 1.80 1uezA20 ARG 94 HB3 -0.05 0.01 -0.06 -0.04 1.80 1.66 1uezA20 ARG 94 HG2 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1uezA20 ARG 94 HG3 -0.02 0.02 -0.08 -0.04 1.67 1.55 1uezA20 ARG 94 HD2 -0.01 0.04 0.08 -0.04 3.22 3.28 1uezA20 ARG 94 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1uezA20 ILE 95 H -0.02 0.24 0.19 -0.55 8.25 8.12 1uezA20 ILE 95 HA -0.02 0.23 0.87 -0.75 4.18 4.50 1uezA20 ILE 95 HB -0.02 -0.01 -0.15 -0.04 1.89 1.67 1uezA20 ILE 95 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 1uezA20 ILE 95 HG13 -0.01 0.04 0.13 -0.04 1.21 1.32 1uezA20 ILE 95 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1uezA20 ILE 95 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1uezA20 SER 96 H -0.01 0.37 0.18 -0.55 8.46 8.45 1uezA20 SER 96 HA -0.01 -0.01 0.43 -0.75 4.49 4.15 1uezA20 SER 96 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.91 1uezA20 SER 96 HB3 -0.01 0.18 0.13 -0.04 3.93 4.19 1uezA20 GLY 97 H -0.00 0.03 0.11 -0.55 8.43 8.02 1uezA20 GLY 97 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 1uezA20 GLY 97 HA3 -0.00 0.15 0.54 -0.51 4.01 4.19 1uezA20 PRO 98 HA -0.00 0.11 0.49 -0.51 4.44 4.54 1uezA20 PRO 98 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 1uezA20 PRO 98 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1uezA20 PRO 98 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1uezA20 PRO 98 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1uezA20 PRO 98 HD2 0.00 0.12 0.18 -0.04 3.68 3.95 1uezA20 PRO 98 HD3 0.00 0.06 0.21 -0.04 3.65 3.88 1uezA20 SER 99 H -0.00 0.23 0.20 -0.55 8.46 8.34 1uezA20 SER 99 HA -0.00 0.15 0.62 -0.75 4.49 4.51 1uezA20 SER 99 HB2 -0.00 -0.05 -0.09 -0.04 3.95 3.76 1uezA20 SER 99 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.81 1uezA20 SER 100 H -0.00 0.25 0.09 -0.55 8.46 8.26 1uezA20 SER 100 HA -0.00 0.14 1.02 -0.75 4.49 4.90 1uezA20 SER 100 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1uezA20 SER 100 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1uezA20 GLY 101 H -0.00 0.14 0.02 -0.55 8.43 8.04 1uezA20 GLY 101 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 1uezA20 GLY 101 HA3 -0.00 0.26 0.66 -0.51 4.01 4.42