============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 2 0.840 25.305 15.496 -7.441 -99.200 -91.000 PHE 15 1.000 36.239 17.497 -11.023 -99.200 -91.000 PHE 61 1.000 41.155 22.972 11.102 -99.200 -91.000 TYR 71 0.840 36.475 29.876 4.807 -99.200 -91.000 HIS 88 0.900 45.313 25.384 -4.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wriA1 ALA 1 HA -0.21 -0.04 0.20 -0.75 4.34 3.54 1wriA1 ALA 1 HB3 -0.02 -0.02 -0.14 -0.04 1.41 1.19 1wriA1 TYR 2 H -0.06 0.60 0.19 -0.55 8.29 8.47 1wriA1 TYR 2 HA -0.02 0.08 0.78 -0.75 4.56 4.64 1wriA1 TYR 2 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 1wriA1 TYR 2 HB3 -0.04 0.10 -0.21 -0.04 2.98 2.79 1wriA1 TYR 2 HD2 -0.01 -0.02 -0.22 -0.04 7.15 6.86 1wriA1 TYR 2 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1wriA1 LYS 3 H 0.08 0.11 0.16 -0.55 8.42 8.21 1wriA1 LYS 3 HA -0.05 0.17 0.67 -0.75 4.32 4.36 1wriA1 LYS 3 HB2 -0.00 0.05 0.05 -0.04 1.87 1.92 1wriA1 LYS 3 HB3 -0.01 -0.08 0.19 -0.04 1.79 1.84 1wriA1 LYS 3 HG2 -0.05 -0.02 -0.24 -0.04 1.46 1.11 1wriA1 LYS 3 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.29 1wriA1 LYS 3 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 1wriA1 LYS 3 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 1wriA1 LYS 3 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1wriA1 LYS 3 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1wriA1 VAL 4 H -0.32 0.82 0.43 -0.55 8.24 8.62 1wriA1 VAL 4 HA -0.21 0.23 1.00 -0.75 4.13 4.40 1wriA1 VAL 4 HB -1.22 0.03 0.13 -0.04 2.12 1.02 1wriA1 VAL 4 HG13 -0.28 -0.02 -0.19 -0.04 0.97 0.44 1wriA1 VAL 4 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.64 1wriA1 THR 5 H -0.13 0.71 0.40 -0.55 8.28 8.71 1wriA1 THR 5 HA -0.10 0.32 1.11 -0.75 4.39 4.96 1wriA1 THR 5 HB -0.04 -0.07 0.16 -0.04 4.32 4.32 1wriA1 THR 5 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.89 1wriA1 LEU 6 H 0.05 0.73 0.30 -0.55 8.37 8.89 1wriA1 LEU 6 HA 0.04 0.26 0.98 -0.75 4.35 4.87 1wriA1 LEU 6 HB2 0.17 0.02 0.15 -0.04 1.64 1.94 1wriA1 LEU 6 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.67 1wriA1 LEU 6 HG 0.21 0.01 -0.17 -0.04 1.64 1.65 1wriA1 LEU 6 HD13 0.25 0.00 -0.11 -0.04 0.93 1.04 1wriA1 LEU 6 HD23 0.07 0.01 -0.14 -0.04 0.89 0.78 1wriA1 LYS 7 H 0.03 0.72 0.28 -0.55 8.42 8.90 1wriA1 LYS 7 HA 0.03 0.06 0.71 -0.75 4.32 4.36 1wriA1 LYS 7 HB2 0.02 -0.05 0.17 -0.04 1.87 1.97 1wriA1 LYS 7 HB3 0.01 0.05 0.03 -0.04 1.79 1.85 1wriA1 LYS 7 HG2 0.01 0.00 -0.10 -0.04 1.46 1.32 1wriA1 LYS 7 HG3 0.00 -0.01 -0.19 -0.04 1.46 1.22 1wriA1 LYS 7 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 1wriA1 LYS 7 HD3 0.00 -0.01 -0.09 -0.04 1.68 1.54 1wriA1 LYS 7 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1wriA1 LYS 7 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 1wriA1 THR 8 H 0.03 0.61 0.19 -0.55 8.28 8.56 1wriA1 THR 8 HA 0.07 0.10 0.76 -0.75 4.39 4.57 1wriA1 THR 8 HB -0.00 0.01 0.11 -0.04 4.32 4.40 1wriA1 THR 8 HG23 0.10 0.03 -0.10 -0.04 1.22 1.21 1wriA1 PRO 9 HA -0.05 0.10 0.44 -0.51 4.44 4.41 1wriA1 PRO 9 HB2 -0.18 0.01 0.02 -0.04 2.28 2.09 1wriA1 PRO 9 HB3 -0.09 0.03 0.12 -0.04 2.02 2.04 1wriA1 PRO 9 HG2 -0.38 0.02 0.10 -0.04 2.03 1.73 1wriA1 PRO 9 HG3 -0.09 0.12 0.09 -0.04 2.03 2.11 1wriA1 PRO 9 HD2 -0.64 0.09 0.18 -0.04 3.68 3.27 1wriA1 PRO 9 HD3 -0.13 0.14 0.15 -0.04 3.65 3.77 1wriA1 ASP 10 H -0.08 0.06 -0.42 -0.55 8.40 7.41 1wriA1 ASP 10 HA -0.03 0.18 0.74 -0.75 4.63 4.77 1wriA1 ASP 10 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.67 1wriA1 ASP 10 HB3 -0.02 0.02 0.18 -0.04 2.70 2.83 1wriA1 GLY 11 H -0.01 0.43 -0.22 -0.55 8.43 8.07 1wriA1 GLY 11 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 1wriA1 GLY 11 HA3 0.01 0.24 0.89 -0.51 4.01 4.63 1wriA1 ASP 12 H 0.01 0.14 0.20 -0.55 8.40 8.20 1wriA1 ASP 12 HA 0.03 0.28 1.08 -0.75 4.63 5.27 1wriA1 ASP 12 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1wriA1 ASP 12 HB3 0.02 0.02 -0.04 -0.04 2.70 2.65 1wriA1 ILE 13 H 0.07 0.59 0.37 -0.55 8.25 8.73 1wriA1 ILE 13 HA 0.07 0.15 0.79 -0.75 4.18 4.44 1wriA1 ILE 13 HB 0.08 0.07 -0.08 -0.04 1.89 1.91 1wriA1 ILE 13 HG12 0.08 0.07 -0.01 -0.04 1.49 1.59 1wriA1 ILE 13 HG13 0.19 0.03 -0.14 -0.04 1.21 1.25 1wriA1 ILE 13 HG23 0.18 0.00 -0.08 -0.04 0.93 0.99 1wriA1 ILE 13 HD13 0.06 -0.03 0.14 -0.04 0.88 1.01 1wriA1 THR 14 H 0.09 0.23 0.18 -0.55 8.28 8.24 1wriA1 THR 14 HA -0.06 0.39 1.17 -0.75 4.39 5.13 1wriA1 THR 14 HB 0.02 -0.02 0.09 -0.04 4.32 4.38 1wriA1 THR 14 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 1wriA1 PHE 15 H -0.41 0.72 0.42 -0.55 8.34 8.51 1wriA1 PHE 15 HA 0.01 0.11 0.64 -0.75 4.62 4.64 1wriA1 PHE 15 HB2 0.02 0.02 0.09 -0.04 3.15 3.23 1wriA1 PHE 15 HB3 0.01 0.09 -0.10 -0.04 3.06 3.02 1wriA1 PHE 15 HD2 0.02 0.08 -0.38 -0.04 7.28 6.96 1wriA1 PHE 15 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 1wriA1 PHE 15 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1wriA1 ASP 16 H 0.17 0.14 0.15 -0.55 8.40 8.32 1wriA1 ASP 16 HA 0.02 0.36 0.96 -0.75 4.63 5.21 1wriA1 ASP 16 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 1wriA1 ASP 16 HB3 0.05 0.02 -0.12 -0.04 2.70 2.61 1wriA1 VAL 17 H 0.08 0.67 0.29 -0.55 8.24 8.74 1wriA1 VAL 17 HA 0.14 0.07 0.79 -0.75 4.13 4.38 1wriA1 VAL 17 HB 0.16 -0.01 0.05 -0.04 2.12 2.28 1wriA1 VAL 17 HG13 0.14 0.02 -0.21 -0.04 0.97 0.89 1wriA1 VAL 17 HG23 0.24 -0.02 -0.21 -0.04 0.95 0.93 1wriA1 GLU 18 H 0.06 0.11 0.09 -0.55 8.60 8.32 1wriA1 GLU 18 HA -0.03 0.13 0.54 -0.75 4.29 4.17 1wriA1 GLU 18 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 1wriA1 GLU 18 HB3 -0.00 0.10 0.03 -0.04 1.99 2.08 1wriA1 GLU 18 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 1wriA1 GLU 18 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 1wriA1 PRO 19 HA 0.18 0.05 0.32 -0.51 4.44 4.48 1wriA1 PRO 19 HB2 -0.04 0.01 0.08 -0.04 2.28 2.28 1wriA1 PRO 19 HB3 -0.10 0.04 0.06 -0.04 2.02 1.98 1wriA1 PRO 19 HG2 -0.21 0.05 0.08 -0.04 2.03 1.91 1wriA1 PRO 19 HG3 -0.64 0.05 0.05 -0.04 2.03 1.46 1wriA1 PRO 19 HD2 -0.09 0.08 0.20 -0.04 3.68 3.84 1wriA1 PRO 19 HD3 -0.17 0.14 0.29 -0.04 3.65 3.87 1wriA1 GLY 20 H 0.21 0.24 0.18 -0.55 8.43 8.52 1wriA1 GLY 20 HA2 0.08 -0.02 0.36 -0.51 4.01 3.92 1wriA1 GLY 20 HA3 0.06 0.15 0.80 -0.51 4.01 4.50 1wriA1 GLU 21 H 0.09 0.55 -0.11 -0.55 8.60 8.58 1wriA1 GLU 21 HA 0.05 0.04 0.64 -0.75 4.29 4.26 1wriA1 GLU 21 HB2 0.08 0.10 0.07 -0.04 2.09 2.30 1wriA1 GLU 21 HB3 0.06 0.00 0.04 -0.04 1.99 2.05 1wriA1 GLU 21 HG2 0.04 0.08 -0.14 -0.04 2.34 2.28 1wriA1 GLU 21 HG3 0.04 -0.08 0.01 -0.04 2.34 2.28 1wriA1 ARG 22 H 0.04 0.10 0.16 -0.55 8.46 8.21 1wriA1 ARG 22 HA 0.04 0.26 0.63 -0.75 4.34 4.52 1wriA1 ARG 22 HB2 0.03 -0.07 0.13 -0.04 1.90 1.95 1wriA1 ARG 22 HB3 0.03 -0.11 -0.04 -0.04 1.80 1.65 1wriA1 ARG 22 HG2 0.02 0.13 -0.17 -0.04 1.67 1.62 1wriA1 ARG 22 HG3 0.03 -0.00 0.05 -0.04 1.67 1.70 1wriA1 ARG 22 HD2 0.02 0.00 0.05 -0.04 3.22 3.24 1wriA1 ARG 22 HD3 0.02 0.03 0.09 -0.04 3.22 3.32 1wriA1 LEU 23 H 0.06 0.56 0.26 -0.55 8.37 8.70 1wriA1 LEU 23 HA 0.20 0.09 0.50 -0.75 4.35 4.39 1wriA1 LEU 23 HB2 0.20 -0.03 0.04 -0.04 1.64 1.82 1wriA1 LEU 23 HB3 0.07 0.06 0.07 -0.04 1.64 1.81 1wriA1 LEU 23 HG 0.06 0.11 0.08 -0.04 1.64 1.85 1wriA1 LEU 23 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.71 1wriA1 LEU 23 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1wriA1 ILE 24 H 0.05 0.18 -0.28 -0.55 8.25 7.66 1wriA1 ILE 24 HA 0.05 0.05 0.24 -0.75 4.18 3.76 1wriA1 ILE 24 HB 0.02 0.21 0.07 -0.04 1.89 2.15 1wriA1 ILE 24 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.33 1wriA1 ILE 24 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.16 1wriA1 ILE 24 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 1wriA1 ILE 24 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.63 1wriA1 ASP 25 H 0.03 0.26 -0.42 -0.55 8.40 7.72 1wriA1 ASP 25 HA -0.02 0.08 0.30 -0.75 4.63 4.24 1wriA1 ASP 25 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 1wriA1 ASP 25 HB3 -0.00 0.03 -0.01 -0.04 2.70 2.67 1wriA1 ILE 26 H -0.02 0.18 -0.08 -0.55 8.25 7.78 1wriA1 ILE 26 HA -0.16 0.11 0.63 -0.75 4.18 4.01 1wriA1 ILE 26 HB -0.13 0.05 0.07 -0.04 1.89 1.84 1wriA1 ILE 26 HG12 -0.05 0.01 0.02 -0.04 1.49 1.43 1wriA1 ILE 26 HG13 -0.01 -0.10 -0.00 -0.04 1.21 1.06 1wriA1 ILE 26 HG23 -0.46 0.01 -0.07 -0.04 0.93 0.37 1wriA1 ILE 26 HD13 0.08 0.00 0.08 -0.04 0.88 1.01 1wriA1 GLY 27 H -0.15 0.49 -0.15 -0.55 8.43 8.07 1wriA1 GLY 27 HA2 -0.59 0.01 0.25 -0.51 4.01 3.16 1wriA1 GLY 27 HA3 -0.03 0.04 0.22 -0.51 4.01 3.73 1wriA1 SER 28 H -0.07 0.65 -0.20 -0.55 8.46 8.29 1wriA1 SER 28 HA -0.04 0.11 0.53 -0.75 4.49 4.33 1wriA1 SER 28 HB2 -0.04 0.00 0.06 -0.04 3.95 3.92 1wriA1 SER 28 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 1wriA1 GLU 29 H -0.14 0.28 -0.53 -0.55 8.60 7.67 1wriA1 GLU 29 HA -0.06 0.04 0.65 -0.75 4.29 4.17 1wriA1 GLU 29 HB2 -0.15 0.20 0.23 -0.04 2.09 2.33 1wriA1 GLU 29 HB3 -0.09 -0.07 0.04 -0.04 1.99 1.84 1wriA1 GLU 29 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 1wriA1 GLU 29 HG3 -0.06 0.09 0.06 -0.04 2.34 2.39 1wriA1 LYS 30 H -0.18 0.36 -0.14 -0.55 8.42 7.90 1wriA1 LYS 30 HA -0.07 0.12 0.43 -0.75 4.32 4.04 1wriA1 LYS 30 HB2 -0.20 0.03 -0.02 -0.04 1.87 1.64 1wriA1 LYS 30 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.67 1wriA1 LYS 30 HG2 -0.40 0.20 -0.05 -0.04 1.46 1.16 1wriA1 LYS 30 HG3 -0.41 -0.08 -0.13 -0.04 1.46 0.81 1wriA1 LYS 30 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1wriA1 LYS 30 HD3 -0.09 0.04 -0.18 -0.04 1.68 1.41 1wriA1 LYS 30 HE2 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1wriA1 LYS 30 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1wriA1 ALA 31 H -0.05 0.44 -0.03 -0.55 8.40 8.21 1wriA1 ALA 31 HA 0.02 0.10 0.61 -0.75 4.34 4.31 1wriA1 ALA 31 HB3 0.06 0.00 -0.14 -0.04 1.41 1.29 1wriA1 ASP 32 H 0.04 0.14 0.06 -0.55 8.40 8.10 1wriA1 ASP 32 HA 0.02 0.16 0.73 -0.75 4.63 4.78 1wriA1 ASP 32 HB2 0.06 -0.04 0.17 -0.04 2.71 2.86 1wriA1 ASP 32 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 1wriA1 LEU 33 H 0.00 0.28 0.13 -0.55 8.37 8.24 1wriA1 LEU 33 HA -0.08 0.18 0.85 -0.75 4.35 4.55 1wriA1 LEU 33 HB2 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1wriA1 LEU 33 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 1wriA1 LEU 33 HG 0.03 0.09 -0.59 -0.04 1.64 1.13 1wriA1 LEU 33 HD13 0.03 -0.02 -0.30 -0.04 0.93 0.60 1wriA1 LEU 33 HD23 0.09 0.02 -0.19 -0.04 0.89 0.77 1wriA1 PRO 34 HA -0.06 0.08 0.48 -0.51 4.44 4.43 1wriA1 PRO 34 HB2 -0.09 0.01 -0.07 -0.04 2.28 2.09 1wriA1 PRO 34 HB3 -0.07 0.05 0.08 -0.04 2.02 2.04 1wriA1 PRO 34 HG2 -0.24 -0.01 0.21 -0.04 2.03 1.96 1wriA1 PRO 34 HG3 -0.35 0.02 0.16 -0.04 2.03 1.82 1wriA1 PRO 34 HD2 -0.51 0.04 0.24 -0.04 3.68 3.41 1wriA1 PRO 34 HD3 -0.69 0.22 0.20 -0.04 3.65 3.35 1wriA1 LEU 35 H -0.04 0.35 0.24 -0.55 8.37 8.37 1wriA1 LEU 35 HA -0.06 -0.03 0.77 -0.75 4.35 4.29 1wriA1 LEU 35 HB2 -0.03 0.12 -0.05 -0.04 1.64 1.63 1wriA1 LEU 35 HB3 -0.03 -0.13 -0.07 -0.04 1.64 1.36 1wriA1 LEU 35 HG -0.04 0.00 -0.59 -0.04 1.64 0.97 1wriA1 LEU 35 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.82 1wriA1 LEU 35 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1wriA1 SER 36 H -0.05 -0.17 0.06 -0.55 8.46 7.76 1wriA1 SER 36 HA -0.03 0.33 0.85 -0.75 4.49 4.89 1wriA1 SER 36 HB2 -0.05 0.00 -0.07 -0.04 3.95 3.79 1wriA1 SER 36 HB3 -0.06 -0.31 0.17 -0.04 3.93 3.69 1wriA1 CYS 37 H -0.05 -0.04 0.16 -0.55 8.50 8.02 1wriA1 CYS 37 HA -0.02 0.31 0.50 -0.75 4.58 4.62 1wriA1 CYS 37 HB2 -0.01 0.19 0.06 -0.04 2.97 3.17 1wriA1 CYS 37 HB3 -0.03 0.07 0.06 -0.04 2.97 3.03 1wriA1 GLN 38 H -0.03 -0.16 -0.11 -0.55 8.47 7.62 1wriA1 GLN 38 HA -0.02 -0.08 0.24 -0.75 4.36 3.75 1wriA1 GLN 38 HB2 -0.01 0.24 0.04 -0.04 2.15 2.38 1wriA1 GLN 38 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 1wriA1 GLN 38 HG2 -0.02 -0.07 -0.08 -0.04 2.40 2.19 1wriA1 GLN 38 HG3 -0.02 0.05 -0.42 -0.04 2.39 1.96 1wriA1 GLN 38 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1wriA1 GLN 38 HE22 -0.01 0.06 -0.12 -0.04 7.69 7.57 1wriA1 ALA 39 H -0.01 -0.28 -0.30 -0.55 8.40 7.26 1wriA1 ALA 39 HA 0.00 0.34 0.78 -0.75 4.34 4.70 1wriA1 ALA 39 HB3 0.00 0.04 -0.08 -0.04 1.41 1.34 1wriA1 GLY 40 H -0.01 -0.13 -0.01 -0.55 8.43 7.73 1wriA1 GLY 40 HA2 0.01 -0.07 0.30 -0.51 4.01 3.75 1wriA1 GLY 40 HA3 0.03 0.32 0.50 -0.51 4.01 4.34 1wriA1 ALA 41 H 0.00 -0.10 -0.13 -0.55 8.40 7.63 1wriA1 ALA 41 HA 0.12 0.22 0.75 -0.75 4.34 4.68 1wriA1 ALA 41 HB3 0.04 0.05 -0.03 -0.04 1.41 1.43 1wriA1 CYS 42 H -0.10 -0.02 -0.02 -0.55 8.50 7.82 1wriA1 CYS 42 HA -0.39 0.32 0.58 -0.75 4.58 4.34 1wriA1 CYS 42 HB2 -0.20 0.11 0.21 -0.04 2.97 3.05 1wriA1 CYS 42 HB3 -0.09 0.16 -0.14 -0.04 2.97 2.85 1wriA1 SER 43 H -0.53 0.23 0.14 -0.55 8.46 7.75 1wriA1 SER 43 HA -0.43 0.22 0.90 -0.75 4.49 4.43 1wriA1 SER 43 HB2 -0.25 0.03 0.15 -0.04 3.95 3.84 1wriA1 SER 43 HB3 -0.98 0.09 -0.07 -0.04 3.93 2.92 1wriA1 THR 44 H -0.21 -0.01 0.03 -0.55 8.28 7.54 1wriA1 THR 44 HA -0.11 0.17 0.30 -0.75 4.39 4.00 1wriA1 THR 44 HB -0.10 -0.24 0.03 -0.04 4.32 3.97 1wriA1 THR 44 HG23 -0.07 0.09 -0.39 -0.04 1.22 0.81 1wriA1 CYS 45 H -0.11 -0.12 -0.29 -0.55 8.50 7.43 1wriA1 CYS 45 HA -0.10 0.41 0.58 -0.75 4.58 4.72 1wriA1 CYS 45 HB2 -0.05 0.08 0.15 -0.04 2.97 3.10 1wriA1 CYS 45 HB3 -0.06 -0.03 0.13 -0.04 2.97 2.97 1wriA1 LEU 46 H -0.08 0.43 -0.47 -0.55 8.37 7.70 1wriA1 LEU 46 HA 0.00 0.09 0.36 -0.75 4.35 4.05 1wriA1 LEU 46 HB2 -0.08 0.11 0.13 -0.04 1.64 1.76 1wriA1 LEU 46 HB3 -0.02 -0.15 -0.08 -0.04 1.64 1.35 1wriA1 LEU 46 HG 0.13 0.19 -0.12 -0.04 1.64 1.79 1wriA1 LEU 46 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1wriA1 LEU 46 HD23 -0.24 0.02 -0.22 -0.04 0.89 0.41 1wriA1 GLY 47 H 0.07 0.58 0.43 -0.55 8.43 8.97 1wriA1 GLY 47 HA2 0.08 0.13 0.73 -0.51 4.01 4.44 1wriA1 GLY 47 HA3 0.05 0.01 0.40 -0.51 4.01 3.96 1wriA1 LYS 48 H 0.04 0.63 0.31 -0.55 8.42 8.85 1wriA1 LYS 48 HA -0.04 0.21 0.89 -0.75 4.32 4.62 1wriA1 LYS 48 HB2 -0.03 -0.05 -0.14 -0.04 1.87 1.61 1wriA1 LYS 48 HB3 -0.05 -0.06 0.04 -0.04 1.79 1.68 1wriA1 LYS 48 HG2 -0.18 0.17 -0.16 -0.04 1.46 1.25 1wriA1 LYS 48 HG3 -0.47 -0.02 -0.20 -0.04 1.46 0.73 1wriA1 LYS 48 HD2 -0.25 -0.07 -0.08 -0.04 1.69 1.24 1wriA1 LYS 48 HD3 -0.14 -0.03 -0.07 -0.04 1.68 1.40 1wriA1 LYS 48 HE2 -0.21 0.04 0.01 -0.04 2.99 2.79 1wriA1 LYS 48 HE3 -0.59 0.10 -0.07 -0.04 2.99 2.39 1wriA1 ILE 49 H -0.05 0.81 0.25 -0.55 8.25 8.71 1wriA1 ILE 49 HA -0.03 0.02 0.76 -0.75 4.18 4.19 1wriA1 ILE 49 HB -0.04 0.07 0.15 -0.04 1.89 2.03 1wriA1 ILE 49 HG12 -0.02 -0.07 -0.16 -0.04 1.49 1.20 1wriA1 ILE 49 HG13 -0.01 -0.04 -0.12 -0.04 1.21 1.00 1wriA1 ILE 49 HG23 -0.04 0.01 -0.28 -0.04 0.93 0.58 1wriA1 ILE 49 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1wriA1 VAL 50 H -0.03 0.61 0.46 -0.55 8.24 8.73 1wriA1 VAL 50 HA -0.04 0.14 0.70 -0.75 4.13 4.17 1wriA1 VAL 50 HB -0.02 -0.03 0.06 -0.04 2.12 2.08 1wriA1 VAL 50 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 1wriA1 VAL 50 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1wriA1 SER 51 H -0.03 0.34 0.32 -0.55 8.46 8.54 1wriA1 SER 51 HA -0.03 0.14 0.57 -0.75 4.49 4.42 1wriA1 SER 51 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.95 1wriA1 SER 51 HB3 -0.02 0.12 -0.09 -0.04 3.93 3.90 1wriA1 GLY 52 H -0.03 0.11 0.15 -0.55 8.43 8.11 1wriA1 GLY 52 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 1wriA1 GLY 52 HA3 -0.06 0.29 0.74 -0.51 4.01 4.47 1wriA1 THR 53 H -0.10 0.22 0.11 -0.55 8.28 7.96 1wriA1 THR 53 HA -0.05 0.21 0.86 -0.75 4.39 4.66 1wriA1 THR 53 HB -0.04 0.00 -0.20 -0.04 4.32 4.03 1wriA1 THR 53 HG23 -0.09 -0.04 -0.17 -0.04 1.22 0.88 1wriA1 VAL 54 H -0.04 0.28 0.14 -0.55 8.24 8.07 1wriA1 VAL 54 HA -0.09 0.17 0.84 -0.75 4.13 4.30 1wriA1 VAL 54 HB -0.03 -0.02 -0.25 -0.04 2.12 1.77 1wriA1 VAL 54 HG13 -0.05 0.00 -0.35 -0.04 0.97 0.53 1wriA1 VAL 54 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.57 1wriA1 ASP 55 H -0.04 0.80 0.23 -0.55 8.40 8.85 1wriA1 ASP 55 HA -0.01 0.11 0.86 -0.75 4.63 4.84 1wriA1 ASP 55 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 1wriA1 ASP 55 HB3 -0.00 0.09 0.24 -0.04 2.70 2.99 1wriA1 GLN 56 H 0.00 0.28 0.01 -0.55 8.47 8.22 1wriA1 GLN 56 HA 0.01 0.25 0.73 -0.75 4.36 4.60 1wriA1 GLN 56 HB2 0.02 -0.11 0.14 -0.04 2.15 2.17 1wriA1 GLN 56 HB3 0.01 0.01 -0.11 -0.04 2.02 1.89 1wriA1 GLN 56 HG2 0.01 0.08 -0.06 -0.04 2.40 2.39 1wriA1 GLN 56 HG3 0.02 0.05 -0.07 -0.04 2.39 2.36 1wriA1 GLN 56 HE21 0.05 0.53 0.18 -0.04 6.97 7.68 1wriA1 GLN 56 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 1wriA1 SER 57 H 0.01 0.14 -0.11 -0.55 8.46 7.95 1wriA1 SER 57 HA 0.01 0.15 0.38 -0.75 4.49 4.28 1wriA1 SER 57 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 1wriA1 SER 57 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 1wriA1 GLU 58 H 0.01 0.02 -0.42 -0.55 8.60 7.66 1wriA1 GLU 58 HA 0.01 0.11 0.44 -0.75 4.29 4.09 1wriA1 GLU 58 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 1wriA1 GLU 58 HB3 0.02 -0.05 -0.06 -0.04 1.99 1.86 1wriA1 GLU 58 HG2 0.01 -0.00 -0.14 -0.04 2.34 2.16 1wriA1 GLU 58 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 1wriA1 GLY 59 H 0.02 0.37 -0.27 -0.55 8.43 8.01 1wriA1 GLY 59 HA2 0.04 -0.01 0.59 -0.51 4.01 4.11 1wriA1 GLY 59 HA3 0.04 -0.11 0.37 -0.51 4.01 3.81 1wriA1 SER 60 H 0.07 0.61 0.41 -0.55 8.46 9.00 1wriA1 SER 60 HA 0.03 0.22 0.84 -0.75 4.49 4.83 1wriA1 SER 60 HB2 0.02 -0.03 0.12 -0.04 3.95 4.03 1wriA1 SER 60 HB3 0.03 0.10 -0.06 -0.04 3.93 3.95 1wriA1 PHE 61 H 0.18 0.06 0.20 -0.55 8.34 8.23 1wriA1 PHE 61 HA -0.01 0.17 0.48 -0.75 4.62 4.51 1wriA1 PHE 61 HB2 -0.01 -0.14 -0.19 -0.04 3.15 2.77 1wriA1 PHE 61 HB3 -0.01 -0.05 -0.00 -0.04 3.06 2.95 1wriA1 PHE 61 HD2 -0.03 0.06 -0.29 -0.04 7.28 6.99 1wriA1 PHE 61 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1wriA1 PHE 61 HZ -0.04 0.03 -0.07 -0.04 7.32 7.20 1wriA1 LEU 62 H 0.14 -0.01 -0.07 -0.55 8.37 7.88 1wriA1 LEU 62 HA -0.03 0.03 0.46 -0.75 4.35 4.06 1wriA1 LEU 62 HB2 0.07 0.03 -0.05 -0.04 1.64 1.66 1wriA1 LEU 62 HB3 0.07 0.03 -0.09 -0.04 1.64 1.61 1wriA1 LEU 62 HG 0.20 -0.11 -0.07 -0.04 1.64 1.63 1wriA1 LEU 62 HD13 0.12 0.00 -0.31 -0.04 0.93 0.70 1wriA1 LEU 62 HD23 0.16 0.01 -0.13 -0.04 0.89 0.89 1wriA1 ASP 63 H -0.07 0.04 0.15 -0.55 8.40 7.98 1wriA1 ASP 63 HA -0.05 0.28 0.70 -0.75 4.63 4.80 1wriA1 ASP 63 HB2 -0.04 -0.03 0.18 -0.04 2.71 2.77 1wriA1 ASP 63 HB3 -0.10 0.15 0.09 -0.04 2.70 2.81 1wriA1 ASP 64 H -0.01 0.21 0.14 -0.55 8.40 8.19 1wriA1 ASP 64 HA 0.01 0.12 0.28 -0.75 4.63 4.29 1wriA1 ASP 64 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.75 1wriA1 ASP 64 HB3 0.00 0.06 -0.00 -0.04 2.70 2.72 1wriA1 GLU 65 H 0.01 0.07 -0.14 -0.55 8.60 7.99 1wriA1 GLU 65 HA 0.02 0.13 0.42 -0.75 4.29 4.11 1wriA1 GLU 65 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1wriA1 GLU 65 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1wriA1 GLU 65 HG2 0.05 0.02 -0.24 -0.04 2.34 2.13 1wriA1 GLU 65 HG3 0.03 0.03 0.01 -0.04 2.34 2.38 1wriA1 GLN 66 H 0.04 0.02 -0.27 -0.55 8.47 7.71 1wriA1 GLN 66 HA 0.25 0.11 0.43 -0.75 4.36 4.38 1wriA1 GLN 66 HB2 0.05 0.01 0.10 -0.04 2.15 2.27 1wriA1 GLN 66 HB3 0.10 0.01 -0.04 -0.04 2.02 2.05 1wriA1 GLN 66 HG2 -0.02 0.09 0.00 -0.04 2.40 2.43 1wriA1 GLN 66 HG3 0.02 -0.06 0.01 -0.04 2.39 2.33 1wriA1 GLN 66 HE21 -0.05 0.03 0.00 -0.04 6.97 6.92 1wriA1 GLN 66 HE22 -0.07 0.06 -0.01 -0.04 7.69 7.63 1wriA1 ILE 67 H 0.06 0.52 -0.19 -0.55 8.25 8.09 1wriA1 ILE 67 HA 0.08 0.14 0.51 -0.75 4.18 4.15 1wriA1 ILE 67 HB 0.03 0.07 0.07 -0.04 1.89 2.02 1wriA1 ILE 67 HG12 0.06 0.00 -0.06 -0.04 1.49 1.45 1wriA1 ILE 67 HG13 0.05 0.03 -0.14 -0.04 1.21 1.11 1wriA1 ILE 67 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 1wriA1 ILE 67 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 1wriA1 GLU 68 H 0.04 0.48 -0.20 -0.55 8.60 8.36 1wriA1 GLU 68 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1wriA1 GLU 68 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1wriA1 GLU 68 HB3 0.01 -0.03 0.05 -0.04 1.99 1.97 1wriA1 GLU 68 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1wriA1 GLU 68 HG3 0.01 0.00 0.04 -0.04 2.34 2.36 1wriA1 GLN 69 H 0.05 0.30 -0.37 -0.55 8.47 7.90 1wriA1 GLN 69 HA -0.03 0.10 0.66 -0.75 4.36 4.34 1wriA1 GLN 69 HB2 0.10 0.02 0.13 -0.04 2.15 2.35 1wriA1 GLN 69 HB3 -0.10 -0.04 0.11 -0.04 2.02 1.95 1wriA1 GLN 69 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1wriA1 GLN 69 HG3 0.04 0.08 -0.01 -0.04 2.39 2.46 1wriA1 GLN 69 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.91 1wriA1 GLN 69 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 1wriA1 GLY 70 H -0.01 0.41 -0.37 -0.55 8.43 7.91 1wriA1 GLY 70 HA2 -0.04 0.03 0.28 -0.51 4.01 3.76 1wriA1 GLY 70 HA3 -0.11 0.19 0.65 -0.51 4.01 4.23 1wriA1 TYR 71 H 0.03 0.33 0.00 -0.55 8.29 8.10 1wriA1 TYR 71 HA 0.01 0.21 0.72 -0.75 4.56 4.75 1wriA1 TYR 71 HB2 0.03 0.00 -0.07 -0.04 3.06 2.99 1wriA1 TYR 71 HB3 0.04 -0.11 -0.04 -0.04 2.98 2.83 1wriA1 TYR 71 HD2 0.02 0.07 0.01 -0.04 7.15 7.22 1wriA1 TYR 71 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1wriA1 VAL 72 H 0.17 0.53 0.27 -0.55 8.24 8.66 1wriA1 VAL 72 HA 0.07 0.10 0.74 -0.75 4.13 4.29 1wriA1 VAL 72 HB 0.03 0.19 -0.39 -0.04 2.12 1.91 1wriA1 VAL 72 HG13 0.03 0.00 -0.35 -0.04 0.97 0.61 1wriA1 VAL 72 HG23 0.02 -0.02 -0.35 -0.04 0.95 0.56 1wriA1 LEU 73 H 0.05 0.24 0.04 -0.55 8.37 8.15 1wriA1 LEU 73 HA 0.00 0.09 0.64 -0.75 4.35 4.33 1wriA1 LEU 73 HB2 0.03 0.05 0.17 -0.04 1.64 1.84 1wriA1 LEU 73 HB3 -0.00 -0.15 0.04 -0.04 1.64 1.49 1wriA1 LEU 73 HG 0.07 0.00 -0.03 -0.04 1.64 1.64 1wriA1 LEU 73 HD13 0.08 0.02 0.07 -0.04 0.93 1.05 1wriA1 LEU 73 HD23 -0.00 0.02 -0.08 -0.04 0.89 0.79 1wriA1 THR 74 H -0.00 0.48 -0.02 -0.55 8.28 8.19 1wriA1 THR 74 HA 0.02 0.07 0.22 -0.75 4.39 3.95 1wriA1 THR 74 HB 0.02 0.00 -0.03 -0.04 4.32 4.27 1wriA1 THR 74 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 1wriA1 CYS 75 H -0.01 -0.06 -0.34 -0.55 8.50 7.54 1wriA1 CYS 75 HA -0.00 0.17 0.32 -0.75 4.58 4.32 1wriA1 CYS 75 HB2 -0.01 0.15 0.01 -0.04 2.97 3.08 1wriA1 CYS 75 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.92 1wriA1 ILE 76 H 0.01 0.18 -0.38 -0.55 8.25 7.51 1wriA1 ILE 76 HA 0.01 0.28 0.88 -0.75 4.18 4.60 1wriA1 ILE 76 HB 0.01 0.01 0.00 -0.04 1.89 1.88 1wriA1 ILE 76 HG12 0.02 0.07 -0.29 -0.04 1.49 1.25 1wriA1 ILE 76 HG13 0.01 -0.22 -0.14 -0.04 1.21 0.82 1wriA1 ILE 76 HG23 0.01 0.00 -0.38 -0.04 0.93 0.51 1wriA1 ILE 76 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1wriA1 ALA 77 H 0.02 0.12 -0.11 -0.55 8.40 7.88 1wriA1 ALA 77 HA 0.01 0.13 0.44 -0.75 4.34 4.16 1wriA1 ALA 77 HB3 0.01 -0.00 -0.09 -0.04 1.41 1.29 1wriA1 ILE 78 H -0.00 0.52 0.27 -0.55 8.25 8.48 1wriA1 ILE 78 HA 0.02 0.21 0.90 -0.75 4.18 4.56 1wriA1 ILE 78 HB 0.01 -0.11 0.23 -0.04 1.89 1.98 1wriA1 ILE 78 HG12 0.03 -0.01 -0.30 -0.04 1.49 1.17 1wriA1 ILE 78 HG13 0.02 0.10 -0.21 -0.04 1.21 1.08 1wriA1 ILE 78 HG23 0.04 0.08 -0.22 -0.04 0.93 0.79 1wriA1 ILE 78 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 1wriA1 PRO 79 HA -0.18 0.07 0.61 -0.51 4.44 4.43 1wriA1 PRO 79 HB2 -0.29 -0.01 -0.02 -0.04 2.28 1.93 1wriA1 PRO 79 HB3 -0.27 0.18 0.10 -0.04 2.02 1.99 1wriA1 PRO 79 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 1wriA1 PRO 79 HG3 -0.05 -0.01 -0.00 -0.04 2.03 1.93 1wriA1 PRO 79 HD2 0.05 0.41 0.24 -0.04 3.68 4.33 1wriA1 PRO 79 HD3 0.01 0.04 0.14 -0.04 3.65 3.81 1wriA1 GLU 80 H -0.30 0.65 0.37 -0.55 8.60 8.78 1wriA1 GLU 80 HA -0.34 0.14 0.73 -0.75 4.29 4.07 1wriA1 GLU 80 HB2 -0.11 -0.03 -0.14 -0.04 2.09 1.77 1wriA1 GLU 80 HB3 -0.06 -0.01 0.12 -0.04 1.99 1.99 1wriA1 GLU 80 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.30 1wriA1 GLU 80 HG3 -0.08 0.01 -0.33 -0.04 2.34 1.90 1wriA1 SER 81 H -0.63 0.31 0.21 -0.55 8.46 7.80 1wriA1 SER 81 HA -0.02 0.09 0.46 -0.75 4.49 4.28 1wriA1 SER 81 HB2 -0.03 -0.02 0.21 -0.04 3.95 4.08 1wriA1 SER 81 HB3 -0.07 0.10 -0.04 -0.04 3.93 3.88 1wriA1 ASP 82 H 0.07 0.12 0.18 -0.55 8.40 8.22 1wriA1 ASP 82 HA 0.01 0.15 0.75 -0.75 4.63 4.79 1wriA1 ASP 82 HB2 0.00 -0.05 0.14 -0.04 2.71 2.76 1wriA1 ASP 82 HB3 -0.01 0.10 0.09 -0.04 2.70 2.83 1wriA1 VAL 83 H -0.08 0.63 0.44 -0.55 8.24 8.68 1wriA1 VAL 83 HA -0.06 0.26 0.92 -0.75 4.13 4.50 1wriA1 VAL 83 HB -0.07 0.00 -0.10 -0.04 2.12 1.91 1wriA1 VAL 83 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.56 1wriA1 VAL 83 HG23 -0.11 0.02 0.02 -0.04 0.95 0.83 1wriA1 VAL 84 H -0.05 0.57 0.31 -0.55 8.24 8.53 1wriA1 VAL 84 HA -0.05 0.27 1.00 -0.75 4.13 4.60 1wriA1 VAL 84 HB -0.03 -0.10 0.16 -0.04 2.12 2.11 1wriA1 VAL 84 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 1wriA1 VAL 84 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.72 1wriA1 ILE 85 H -0.02 0.74 0.38 -0.55 8.25 8.80 1wriA1 ILE 85 HA -0.01 0.22 1.05 -0.75 4.18 4.68 1wriA1 ILE 85 HB 0.01 -0.01 0.01 -0.04 1.89 1.86 1wriA1 ILE 85 HG12 -0.01 0.04 -0.22 -0.04 1.49 1.26 1wriA1 ILE 85 HG13 -0.03 -0.07 -0.60 -0.04 1.21 0.47 1wriA1 ILE 85 HG23 0.02 -0.02 -0.36 -0.04 0.93 0.53 1wriA1 ILE 85 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1wriA1 GLU 86 H 0.01 0.64 0.34 -0.55 8.60 9.05 1wriA1 GLU 86 HA 0.04 0.22 0.98 -0.75 4.29 4.77 1wriA1 GLU 86 HB2 0.02 -0.06 0.22 -0.04 2.09 2.23 1wriA1 GLU 86 HB3 0.04 0.12 0.06 -0.04 1.99 2.17 1wriA1 GLU 86 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 1wriA1 GLU 86 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 1wriA1 THR 87 H 0.10 0.53 0.23 -0.55 8.28 8.59 1wriA1 THR 87 HA 0.06 0.07 0.67 -0.75 4.39 4.44 1wriA1 THR 87 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 1wriA1 THR 87 HG23 0.09 0.01 -0.14 -0.04 1.22 1.14 1wriA1 HIS 88 H -0.08 0.18 0.21 -0.55 8.41 8.17 1wriA1 HIS 88 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1wriA1 HIS 88 HB2 0.02 0.18 -0.02 -0.04 3.26 3.41 1wriA1 HIS 88 HB3 0.01 -0.04 0.23 -0.04 3.20 3.37 1wriA1 HIS 88 HD2 0.00 -0.02 0.07 -0.04 6.97 6.98 1wriA1 HIS 88 HE1 0.01 0.11 0.08 -0.04 7.75 7.91 1wriA1 LYS 89 H 0.05 0.58 0.03 -0.55 8.42 8.52 1wriA1 LYS 89 HA 0.09 0.25 0.71 -0.75 4.32 4.61 1wriA1 LYS 89 HB2 0.14 -0.03 -0.37 -0.04 1.87 1.57 1wriA1 LYS 89 HB3 0.21 -0.04 -0.06 -0.04 1.79 1.85 1wriA1 LYS 89 HG2 0.09 0.12 -0.55 -0.04 1.46 1.09 1wriA1 LYS 89 HG3 0.10 -0.05 -0.22 -0.04 1.46 1.26 1wriA1 LYS 89 HD2 0.08 -0.02 -0.11 -0.04 1.69 1.60 1wriA1 LYS 89 HD3 0.10 -0.05 -0.08 -0.04 1.68 1.61 1wriA1 LYS 89 HE2 0.08 0.18 -0.21 -0.04 2.99 3.00 1wriA1 LYS 89 HE3 0.05 -0.04 -0.14 -0.04 2.99 2.82 1wriA1 GLU 90 H 0.01 0.16 -0.09 -0.55 8.60 8.13 1wriA1 GLU 90 HA -0.05 0.02 0.33 -0.75 4.29 3.83 1wriA1 GLU 90 HB2 -0.06 0.09 0.16 -0.04 2.09 2.24 1wriA1 GLU 90 HB3 -0.02 0.03 0.07 -0.04 1.99 2.02 1wriA1 GLU 90 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.19 1wriA1 GLU 90 HG3 -0.10 -0.04 0.04 -0.04 2.34 2.20 1wriA1 ASP 91 H 0.02 0.14 -0.36 -0.55 8.40 7.66 1wriA1 ASP 91 HA 0.01 0.06 0.34 -0.75 4.63 4.28 1wriA1 ASP 91 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 1wriA1 ASP 91 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 1wriA1 GLU 92 H 0.03 0.56 -0.41 -0.55 8.60 8.24 1wriA1 GLU 92 HA 0.04 0.14 0.73 -0.75 4.29 4.44 1wriA1 GLU 92 HB2 0.10 0.04 -0.04 -0.04 2.09 2.14 1wriA1 GLU 92 HB3 0.14 -0.05 0.02 -0.04 1.99 2.05 1wriA1 GLU 92 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 1wriA1 GLU 92 HG3 0.09 0.01 -0.01 -0.04 2.34 2.39 1wriA1 LEU 93 H -0.04 0.44 -0.20 -0.55 8.37 8.02 1wriA1 LEU 93 HA -0.07 0.12 0.39 -0.75 4.35 4.04 1wriA1 LEU 93 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 1wriA1 LEU 93 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 1wriA1 LEU 93 HG -0.18 0.04 -0.02 -0.04 1.64 1.44 1wriA1 LEU 93 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 1wriA1 LEU 93 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49