============================================================================= 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 3 0.900 -44.714 -4.071 70.348 -99.200 -91.000 HIS 21 0.900 -19.520 -4.386 88.354 -99.200 -91.000 HIS 22 0.900 -20.823 2.436 84.199 -99.200 -91.000 HIS 42 0.900 5.364 -6.153 76.250 -99.200 -91.000 TYR 50 0.840 12.268 -1.085 71.504 -99.200 -91.000 TYR 51 0.840 20.693 -2.232 72.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrj51 ALA 2 HA 0.00 -0.06 0.22 -0.75 4.34 3.75 2wrj51 ALA 2 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.36 2wrj51 LYS 3 H 0.01 0.27 0.08 -0.55 8.42 8.22 2wrj51 LYS 3 HA -0.02 -0.01 0.26 -0.75 4.32 3.80 2wrj51 LYS 3 HB2 0.04 -0.30 0.20 -0.04 1.87 1.77 2wrj51 LYS 3 HB3 0.01 0.28 0.28 -0.04 1.79 2.32 2wrj51 LYS 3 HG2 0.02 0.03 -0.30 -0.04 1.46 1.17 2wrj51 LYS 3 HG3 0.03 0.07 -0.32 -0.04 1.46 1.20 2wrj51 LYS 3 HD2 0.06 -0.03 -0.11 -0.04 1.69 1.57 2wrj51 LYS 3 HD3 0.04 -0.09 -0.03 -0.04 1.68 1.56 2wrj51 LYS 3 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 2wrj51 LYS 3 HE3 0.02 0.22 -0.07 -0.04 2.99 3.12 2wrj51 HIS 4 H 0.08 0.09 0.11 -0.55 8.41 8.14 2wrj51 HIS 4 HA 0.00 0.00 0.38 -0.75 4.63 4.25 2wrj51 HIS 4 HB2 0.00 -0.02 0.20 -0.04 3.26 3.41 2wrj51 HIS 4 HB3 0.00 0.04 0.13 -0.04 3.20 3.32 2wrj51 HIS 4 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 2wrj51 HIS 4 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 2wrj51 PRO 5 HA 0.04 0.13 0.64 -0.51 4.44 4.74 2wrj51 PRO 5 HB2 0.02 0.01 -0.07 -0.04 2.28 2.21 2wrj51 PRO 5 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2wrj51 PRO 5 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2wrj51 PRO 5 HG3 -0.02 0.02 -0.03 -0.04 2.03 1.97 2wrj51 PRO 5 HD2 0.07 0.10 0.09 -0.04 3.68 3.90 2wrj51 PRO 5 HD3 0.13 0.02 0.15 -0.04 3.65 3.91 2wrj51 VAL 6 H 0.02 0.22 0.17 -0.55 8.24 8.10 2wrj51 VAL 6 HA 0.02 0.13 0.58 -0.75 4.13 4.10 2wrj51 VAL 6 HB 0.02 -0.04 -0.06 -0.04 2.12 1.99 2wrj51 VAL 6 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 2wrj51 VAL 6 HG23 0.02 0.02 -0.34 -0.04 0.95 0.61 2wrj51 PRO 7 HA 0.01 0.01 0.55 -0.51 4.44 4.49 2wrj51 PRO 7 HB2 0.01 0.02 -0.14 -0.04 2.28 2.13 2wrj51 PRO 7 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2wrj51 PRO 7 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 2wrj51 PRO 7 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 2wrj51 PRO 7 HD2 0.01 0.14 0.18 -0.04 3.68 3.98 2wrj51 PRO 7 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 2wrj51 LYS 8 H 0.01 0.05 0.17 -0.55 8.42 8.10 2wrj51 LYS 8 HA 0.01 0.15 0.52 -0.75 4.32 4.24 2wrj51 LYS 8 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 2wrj51 LYS 8 HB3 0.00 -0.09 0.16 -0.04 1.79 1.82 2wrj51 LYS 8 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 2wrj51 LYS 8 HG3 0.00 -0.00 -0.10 -0.04 1.46 1.32 2wrj51 LYS 8 HD2 0.01 0.06 0.05 -0.04 1.69 1.76 2wrj51 LYS 8 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 2wrj51 LYS 8 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2wrj51 LYS 8 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2wrj51 LYS 9 H 0.00 0.11 0.07 -0.55 8.42 8.05 2wrj51 LYS 9 HA 0.00 0.19 0.82 -0.75 4.32 4.58 2wrj51 LYS 9 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 2wrj51 LYS 9 HB3 0.00 0.05 -0.01 -0.04 1.79 1.79 2wrj51 LYS 9 HG2 0.00 -0.03 -0.33 -0.04 1.46 1.06 2wrj51 LYS 9 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.36 2wrj51 LYS 9 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 2wrj51 LYS 9 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 2wrj51 LYS 9 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2wrj51 LYS 9 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2wrj51 LYS 10 H 0.00 0.14 0.06 -0.55 8.42 8.06 2wrj51 LYS 10 HA 0.00 0.02 0.35 -0.75 4.32 3.94 2wrj51 LYS 10 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2wrj51 LYS 10 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 2wrj51 LYS 10 HG2 0.00 0.04 -0.42 -0.04 1.46 1.04 2wrj51 LYS 10 HG3 0.00 0.03 -0.06 -0.04 1.46 1.40 2wrj51 LYS 10 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2wrj51 LYS 10 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 2wrj51 LYS 10 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.86 2wrj51 LYS 10 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2wrj51 THR 11 H 0.00 0.09 0.18 -0.55 8.28 8.01 2wrj51 THR 11 HA 0.00 0.03 0.42 -0.75 4.39 4.09 2wrj51 THR 11 HB 0.00 -0.02 0.00 -0.04 4.32 4.26 2wrj51 THR 11 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2wrj51 SER 12 H -0.00 0.06 0.20 -0.55 8.46 8.18 2wrj51 SER 12 HA 0.00 0.22 0.59 -0.75 4.49 4.55 2wrj51 SER 12 HB2 -0.00 -0.06 0.15 -0.04 3.95 4.00 2wrj51 SER 12 HB3 -0.00 0.16 0.13 -0.04 3.93 4.18 2wrj51 LYS 13 H -0.00 0.22 0.16 -0.55 8.42 8.25 2wrj51 LYS 13 HA -0.00 0.10 0.35 -0.75 4.32 4.01 2wrj51 LYS 13 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 2wrj51 LYS 13 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 2wrj51 LYS 13 HG2 -0.00 0.06 0.08 -0.04 1.46 1.55 2wrj51 LYS 13 HG3 -0.00 -0.04 0.15 -0.04 1.46 1.52 2wrj51 LYS 13 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2wrj51 LYS 13 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2wrj51 LYS 13 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 2wrj51 LYS 13 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2wrj51 ALA 14 H -0.00 0.05 -0.22 -0.55 8.40 7.67 2wrj51 ALA 14 HA -0.01 0.12 0.41 -0.75 4.34 4.11 2wrj51 ALA 14 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2wrj51 ARG 15 H -0.01 0.03 -0.15 -0.55 8.46 7.78 2wrj51 ARG 15 HA -0.01 0.10 0.42 -0.75 4.34 4.10 2wrj51 ARG 15 HB2 -0.00 -0.06 0.10 -0.04 1.90 1.89 2wrj51 ARG 15 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 2wrj51 ARG 15 HG2 -0.00 0.04 -0.04 -0.04 1.67 1.62 2wrj51 ARG 15 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 2wrj51 ARG 15 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2wrj51 ARG 15 HD3 0.00 0.04 -0.00 -0.04 3.22 3.21 2wrj51 ARG 16 H -0.01 0.73 -0.10 -0.55 8.46 8.53 2wrj51 ARG 16 HA -0.01 0.04 0.33 -0.75 4.34 3.94 2wrj51 ARG 16 HB2 -0.00 0.02 -0.07 -0.04 1.90 1.81 2wrj51 ARG 16 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.74 2wrj51 ARG 16 HG2 -0.01 0.02 -0.32 -0.04 1.67 1.32 2wrj51 ARG 16 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2wrj51 ARG 16 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2wrj51 ARG 16 HD3 0.01 0.01 -0.06 -0.04 3.22 3.13 2wrj51 ASP 17 H -0.02 0.45 -0.11 -0.55 8.40 8.18 2wrj51 ASP 17 HA -0.04 0.05 0.42 -0.75 4.63 4.30 2wrj51 ASP 17 HB2 -0.02 0.12 0.12 -0.04 2.71 2.89 2wrj51 ASP 17 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 2wrj51 ALA 18 H -0.03 0.38 -0.28 -0.55 8.40 7.92 2wrj51 ALA 18 HA -0.04 0.01 0.38 -0.75 4.34 3.93 2wrj51 ALA 18 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2wrj51 ARG 19 H -0.05 0.45 -0.45 -0.55 8.46 7.85 2wrj51 ARG 19 HA -0.02 0.04 0.54 -0.75 4.34 4.14 2wrj51 ARG 19 HB2 -0.02 0.02 0.12 -0.04 1.90 1.97 2wrj51 ARG 19 HB3 -0.07 0.18 0.10 -0.04 1.80 1.96 2wrj51 ARG 19 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.60 2wrj51 ARG 19 HG3 0.00 -0.04 0.08 -0.04 1.67 1.67 2wrj51 ARG 19 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 2wrj51 ARG 19 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2wrj51 ARG 20 H -0.17 0.48 -0.34 -0.55 8.46 7.88 2wrj51 ARG 20 HA -1.13 0.12 0.69 -0.75 4.34 3.26 2wrj51 ARG 20 HB2 -0.15 0.19 0.17 -0.04 1.90 2.07 2wrj51 ARG 20 HB3 -0.23 -0.08 0.18 -0.04 1.80 1.62 2wrj51 ARG 20 HG2 -0.34 -0.02 -0.02 -0.04 1.67 1.25 2wrj51 ARG 20 HG3 -0.26 -0.01 -0.08 -0.04 1.67 1.28 2wrj51 ARG 20 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2wrj51 ARG 20 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2wrj51 SER 21 H -0.10 0.35 -0.50 -0.55 8.46 7.67 2wrj51 SER 21 HA -0.11 0.05 0.38 -0.75 4.49 4.06 2wrj51 SER 21 HB2 -0.20 -0.04 0.11 -0.04 3.95 3.78 2wrj51 SER 21 HB3 -0.10 0.08 0.13 -0.04 3.93 3.99 2wrj51 HIS 22 H 0.07 0.17 -0.46 -0.55 8.41 7.64 2wrj51 HIS 22 HA 0.04 0.22 0.84 -0.75 4.63 4.97 2wrj51 HIS 22 HB2 0.08 0.04 0.01 -0.04 3.26 3.36 2wrj51 HIS 22 HB3 0.06 0.01 0.13 -0.04 3.20 3.36 2wrj51 HIS 22 HD2 0.02 0.02 0.00 -0.04 6.97 6.96 2wrj51 HIS 22 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2wrj51 HIS 23 H 0.12 0.50 -0.36 -0.55 8.41 8.12 2wrj51 HIS 23 HA 0.04 0.11 0.54 -0.75 4.63 4.57 2wrj51 HIS 23 HB2 0.02 0.29 0.18 -0.04 3.26 3.70 2wrj51 HIS 23 HB3 0.02 -0.06 0.04 -0.04 3.20 3.14 2wrj51 HIS 23 HD2 0.06 -0.05 -0.34 -0.04 6.97 6.60 2wrj51 HIS 23 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 2wrj51 ALA 24 H 0.07 0.11 -0.28 -0.55 8.40 7.75 2wrj51 ALA 24 HA 0.04 -0.09 0.37 -0.75 4.34 3.91 2wrj51 ALA 24 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2wrj51 LEU 25 H 0.03 -0.02 0.20 -0.55 8.37 8.03 2wrj51 LEU 25 HA 0.02 0.08 0.37 -0.75 4.35 4.06 2wrj51 LEU 25 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 2wrj51 LEU 25 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 2wrj51 LEU 25 HG 0.00 0.05 0.08 -0.04 1.64 1.74 2wrj51 LEU 25 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 2wrj51 LEU 25 HD23 0.00 0.02 0.06 -0.04 0.89 0.92 2wrj51 THR 26 H 0.01 0.12 0.12 -0.55 8.28 7.98 2wrj51 THR 26 HA 0.01 0.26 1.05 -0.75 4.39 4.96 2wrj51 THR 26 HB 0.02 0.05 -0.02 -0.04 4.32 4.32 2wrj51 THR 26 HG23 0.01 -0.03 0.07 -0.04 1.22 1.24 2wrj51 PRO 27 HA 0.01 0.02 0.38 -0.51 4.44 4.34 2wrj51 PRO 27 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 2wrj51 PRO 27 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 2wrj51 PRO 27 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2wrj51 PRO 27 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 2wrj51 PRO 27 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2wrj51 PRO 27 HD3 0.01 0.28 0.21 -0.04 3.65 4.11 2wrj51 PRO 28 HA 0.01 0.07 0.44 -0.51 4.44 4.44 2wrj51 PRO 28 HB2 0.01 0.02 -0.07 -0.04 2.28 2.19 2wrj51 PRO 28 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2wrj51 PRO 28 HG2 0.01 0.01 0.01 -0.04 2.03 2.01 2wrj51 PRO 28 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 2wrj51 PRO 28 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 2wrj51 PRO 28 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 2wrj51 THR 29 H 0.02 0.13 0.12 -0.55 8.28 8.00 2wrj51 THR 29 HA 0.01 0.19 0.94 -0.75 4.39 4.78 2wrj51 THR 29 HB 0.02 0.02 0.06 -0.04 4.32 4.38 2wrj51 THR 29 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2wrj51 LEU 30 H 0.01 0.21 0.09 -0.55 8.37 8.13 2wrj51 LEU 30 HA 0.01 0.19 0.93 -0.75 4.35 4.72 2wrj51 LEU 30 HB2 -0.00 -0.02 -0.08 -0.04 1.64 1.50 2wrj51 LEU 30 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.50 2wrj51 LEU 30 HG 0.01 -0.10 -0.54 -0.04 1.64 0.97 2wrj51 LEU 30 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 2wrj51 LEU 30 HD23 0.01 0.01 -0.51 -0.04 0.89 0.36 2wrj51 VAL 31 H -0.01 0.88 0.34 -0.55 8.24 8.90 2wrj51 VAL 31 HA -0.02 0.13 0.77 -0.75 4.13 4.26 2wrj51 VAL 31 HB -0.04 0.04 0.04 -0.04 2.12 2.13 2wrj51 VAL 31 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2wrj51 VAL 31 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.68 2wrj51 PRO 32 HA -0.03 0.18 0.54 -0.51 4.44 4.61 2wrj51 PRO 32 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.20 2wrj51 PRO 32 HB3 -0.03 0.06 0.04 -0.04 2.02 2.06 2wrj51 PRO 32 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 2wrj51 PRO 32 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 2wrj51 PRO 32 HD2 -0.03 0.07 0.20 -0.04 3.68 3.89 2wrj51 PRO 32 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 2wrj51 CYS 33 H -0.04 0.80 0.22 -0.55 8.50 8.94 2wrj51 CYS 33 HA -0.09 0.06 0.55 -0.75 4.58 4.35 2wrj51 CYS 33 HB2 -0.06 -0.16 -0.09 -0.04 2.97 2.62 2wrj51 CYS 33 HB3 -0.05 0.20 0.05 -0.04 2.97 3.13 2wrj51 PRO 34 HA -0.07 -0.09 0.33 -0.51 4.44 4.10 2wrj51 PRO 34 HB2 -0.10 -0.03 -0.01 -0.04 2.28 2.10 2wrj51 PRO 34 HB3 -0.08 0.00 0.07 -0.04 2.02 1.97 2wrj51 PRO 34 HG2 -0.15 0.01 0.10 -0.04 2.03 1.95 2wrj51 PRO 34 HG3 -0.11 -0.01 0.08 -0.04 2.03 1.95 2wrj51 PRO 34 HD2 -0.12 0.05 0.22 -0.04 3.68 3.78 2wrj51 PRO 34 HD3 -0.08 0.25 0.20 -0.04 3.65 3.97 2wrj51 GLU 35 H -0.07 -0.03 0.11 -0.55 8.60 8.06 2wrj51 GLU 35 HA -0.07 -0.10 0.34 -0.75 4.29 3.71 2wrj51 GLU 35 HB2 -0.11 0.68 0.65 -0.04 2.09 3.27 2wrj51 GLU 35 HB3 -0.07 -0.02 0.24 -0.04 1.99 2.10 2wrj51 GLU 35 HG2 -0.15 -0.08 -0.18 -0.04 2.34 1.89 2wrj51 GLU 35 HG3 -0.17 -0.02 -0.04 -0.04 2.34 2.08 2wrj51 CYS 36 H -0.04 -0.08 0.06 -0.55 8.50 7.89 2wrj51 CYS 36 HA -0.03 -0.12 0.41 -0.75 4.58 4.09 2wrj51 CYS 36 HB2 -0.02 -0.12 0.15 -0.04 2.97 2.94 2wrj51 CYS 36 HB3 -0.03 0.11 0.13 -0.04 2.97 3.15 2wrj51 LYS 37 H -0.02 0.06 0.14 -0.55 8.42 8.05 2wrj51 LYS 37 HA -0.03 0.06 0.32 -0.75 4.32 3.91 2wrj51 LYS 37 HB2 -0.02 0.03 0.04 -0.04 1.87 1.88 2wrj51 LYS 37 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.84 2wrj51 LYS 37 HG2 -0.02 -0.08 0.11 -0.04 1.46 1.44 2wrj51 LYS 37 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.35 2wrj51 LYS 37 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2wrj51 LYS 37 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2wrj51 LYS 37 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2wrj51 LYS 37 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 2wrj51 ALA 38 H -0.02 -0.08 -0.78 -0.55 8.40 6.98 2wrj51 ALA 38 HA -0.01 -0.08 0.27 -0.75 4.34 3.76 2wrj51 ALA 38 HB3 -0.02 0.03 0.00 -0.04 1.41 1.39 2wrj51 MET 39 H -0.01 0.09 0.14 -0.55 8.47 8.14 2wrj51 MET 39 HA -0.02 0.22 0.89 -0.75 4.52 4.86 2wrj51 MET 39 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.16 2wrj51 MET 39 HB3 -0.01 0.01 -0.08 -0.04 2.03 1.91 2wrj51 MET 39 HG2 -0.01 0.03 -0.14 -0.04 2.63 2.47 2wrj51 MET 39 HG3 -0.01 -0.04 -0.06 -0.04 2.56 2.42 2wrj51 MET 39 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 2wrj51 LYS 40 H -0.02 0.59 0.21 -0.55 8.42 8.65 2wrj51 LYS 40 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2wrj51 LYS 40 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 2wrj51 LYS 40 HB3 -0.01 -0.05 -0.21 -0.04 1.79 1.48 2wrj51 LYS 40 HG2 -0.05 0.08 -0.14 -0.04 1.46 1.31 2wrj51 LYS 40 HG3 -0.03 0.06 -0.48 -0.04 1.46 0.98 2wrj51 LYS 40 HD2 -0.09 0.03 -0.13 -0.04 1.69 1.46 2wrj51 LYS 40 HD3 -0.00 -0.07 -0.17 -0.04 1.68 1.40 2wrj51 LYS 40 HE2 -0.01 -0.07 -0.09 -0.04 2.99 2.79 2wrj51 LYS 40 HE3 -0.06 0.13 -0.15 -0.04 2.99 2.87 2wrj51 PRO 41 HA 0.02 0.24 0.79 -0.51 4.44 4.98 2wrj51 PRO 41 HB2 0.04 0.12 0.03 -0.04 2.28 2.43 2wrj51 PRO 41 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2wrj51 PRO 41 HG2 0.04 -0.01 0.04 -0.04 2.03 2.06 2wrj51 PRO 41 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 2wrj51 PRO 41 HD2 0.02 0.02 0.21 -0.04 3.68 3.88 2wrj51 PRO 41 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 2wrj51 PRO 42 HA -0.09 -0.02 0.41 -0.51 4.44 4.23 2wrj51 PRO 42 HB2 0.13 0.01 -0.03 -0.04 2.28 2.35 2wrj51 PRO 42 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2wrj51 PRO 42 HG2 0.16 0.01 0.08 -0.04 2.03 2.23 2wrj51 PRO 42 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 2wrj51 PRO 42 HD2 0.04 0.33 0.33 -0.04 3.68 4.35 2wrj51 PRO 42 HD3 0.02 0.06 0.05 -0.04 3.65 3.74 2wrj51 HIS 43 H -0.24 0.10 0.19 -0.55 8.41 7.91 2wrj51 HIS 43 HA 0.09 -0.00 0.35 -0.75 4.63 4.32 2wrj51 HIS 43 HB2 0.04 0.26 0.28 -0.04 3.26 3.80 2wrj51 HIS 43 HB3 0.05 -0.05 0.20 -0.04 3.20 3.35 2wrj51 HIS 43 HD2 0.05 -0.00 0.02 -0.04 6.97 6.99 2wrj51 HIS 43 HE1 0.02 0.00 -0.05 -0.04 7.75 7.67 2wrj51 THR 44 H 0.06 0.07 0.01 -0.55 8.28 7.87 2wrj51 THR 44 HA 0.12 0.18 0.80 -0.75 4.39 4.73 2wrj51 THR 44 HB 0.04 -0.03 -0.01 -0.04 4.32 4.28 2wrj51 THR 44 HG23 0.06 -0.10 0.01 -0.04 1.22 1.14 2wrj51 VAL 45 H 0.11 0.15 -0.06 -0.55 8.24 7.89 2wrj51 VAL 45 HA 0.36 0.23 0.70 -0.75 4.13 4.67 2wrj51 VAL 45 HB 0.09 -0.06 0.16 -0.04 2.12 2.26 2wrj51 VAL 45 HG13 0.17 -0.01 -0.03 -0.04 0.97 1.06 2wrj51 VAL 45 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.72 2wrj51 CYS 46 H 0.05 0.18 -0.05 -0.55 8.50 8.14 2wrj51 CYS 46 HA 0.04 0.15 0.58 -0.75 4.58 4.60 2wrj51 CYS 46 HB2 0.02 0.02 0.05 -0.04 2.97 3.01 2wrj51 CYS 46 HB3 0.01 0.05 -0.03 -0.04 2.97 2.95 2wrj51 PRO 47 HA 0.03 -0.06 0.50 -0.51 4.44 4.41 2wrj51 PRO 47 HB2 0.02 -0.03 0.28 -0.04 2.28 2.51 2wrj51 PRO 47 HB3 0.02 0.01 0.21 -0.04 2.02 2.22 2wrj51 PRO 47 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2wrj51 PRO 47 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2wrj51 PRO 47 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 2wrj51 PRO 47 HD3 0.03 0.23 0.25 -0.04 3.65 4.12 2wrj51 GLU 48 H 0.02 0.67 -0.63 -0.55 8.60 8.11 2wrj51 GLU 48 HA 0.01 0.14 0.70 -0.75 4.29 4.39 2wrj51 GLU 48 HB2 -0.00 0.04 -0.07 -0.04 2.09 2.01 2wrj51 GLU 48 HB3 -0.00 -0.01 0.15 -0.04 1.99 2.08 2wrj51 GLU 48 HG2 0.00 0.06 -0.04 -0.04 2.34 2.33 2wrj51 GLU 48 HG3 0.01 -0.08 -0.46 -0.04 2.34 1.77 2wrj51 CYS 49 H 0.02 -0.19 0.06 -0.55 8.50 7.84 2wrj51 CYS 49 HA 0.01 -0.03 0.21 -0.75 4.58 4.02 2wrj51 CYS 49 HB2 -0.02 0.02 0.21 -0.04 2.97 3.14 2wrj51 CYS 49 HB3 -0.02 0.07 0.55 -0.04 2.97 3.53 2wrj51 GLY 50 H 0.04 -0.21 0.11 -0.55 8.43 7.81 2wrj51 GLY 50 HA2 0.08 -0.02 0.15 -0.51 4.01 3.72 2wrj51 GLY 50 HA3 0.08 -0.04 0.13 -0.51 4.01 3.67 2wrj51 TYR 51 H 0.16 0.11 0.32 -0.55 8.29 8.33 2wrj51 TYR 51 HA 0.04 0.21 0.42 -0.75 4.56 4.47 2wrj51 TYR 51 HB2 0.03 0.10 -0.42 -0.04 3.06 2.74 2wrj51 TYR 51 HB3 0.05 -0.13 -0.13 -0.04 2.98 2.73 2wrj51 TYR 51 HD2 0.06 -0.12 0.13 -0.04 7.15 7.17 2wrj51 TYR 51 HE2 0.03 0.26 0.08 -0.04 6.85 7.18 2wrj51 TYR 52 H 0.65 0.24 0.09 -0.55 8.29 8.72 2wrj51 TYR 52 HA 0.07 0.15 0.76 -0.75 4.56 4.78 2wrj51 TYR 52 HB2 0.04 0.06 0.14 -0.04 3.06 3.26 2wrj51 TYR 52 HB3 0.16 0.01 0.26 -0.04 2.98 3.37 2wrj51 TYR 52 HD2 0.04 0.00 0.02 -0.04 7.15 7.17 2wrj51 TYR 52 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 2wrj51 ALA 53 H 0.21 -0.54 0.03 -0.55 8.40 7.56 2wrj51 ALA 53 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2wrj51 ALA 53 HB3 -0.02 0.07 0.03 -0.04 1.41 1.45 2wrj51 GLY 54 H 0.16 -0.12 0.12 -0.55 8.43 8.05 2wrj51 GLY 54 HA2 0.09 0.04 0.34 -0.51 4.01 3.97 2wrj51 GLY 54 HA3 0.07 0.07 0.35 -0.51 4.01 3.98 2wrj51 ARG 55 H 0.07 -0.03 -0.62 -0.55 8.46 7.33 2wrj51 ARG 55 HA 0.02 0.16 0.67 -0.75 4.34 4.44 2wrj51 ARG 55 HB2 -0.01 0.05 -0.04 -0.04 1.90 1.85 2wrj51 ARG 55 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.74 2wrj51 ARG 55 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 2wrj51 ARG 55 HG3 -0.03 -0.02 -0.04 -0.04 1.67 1.54 2wrj51 ARG 55 HD2 -0.02 -0.03 -0.16 -0.04 3.22 2.97 2wrj51 ARG 55 HD3 0.00 0.11 -0.95 -0.04 3.22 2.34 2wrj51 LYS 56 H 0.02 0.41 0.23 -0.55 8.42 8.53 2wrj51 LYS 56 HA 0.02 0.02 0.22 -0.75 4.32 3.82 2wrj51 LYS 56 HB2 0.05 0.70 0.71 -0.04 1.87 3.29 2wrj51 LYS 56 HB3 0.05 -0.16 -0.07 -0.04 1.79 1.57 2wrj51 LYS 56 HG2 0.05 0.16 -0.06 -0.04 1.46 1.57 2wrj51 LYS 56 HG3 0.03 -0.52 0.19 -0.04 1.46 1.12 2wrj51 LYS 56 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 2wrj51 LYS 56 HD3 0.03 0.12 0.04 -0.04 1.68 1.83 2wrj51 LYS 56 HE2 0.02 -0.10 0.02 -0.04 2.99 2.89 2wrj51 LYS 56 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2wrj51 VAL 57 H 0.03 0.06 0.09 -0.55 8.24 7.87 2wrj51 VAL 57 HA 0.02 -0.12 0.44 -0.75 4.13 3.72 2wrj51 VAL 57 HB 0.02 0.12 -0.11 -0.04 2.12 2.10 2wrj51 VAL 57 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 2wrj51 VAL 57 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 2wrj51 LEU 58 H 0.01 -0.41 0.27 -0.55 8.37 7.70 2wrj51 LEU 58 HA 0.01 0.11 0.45 -0.75 4.35 4.16 2wrj51 LEU 58 HB2 0.01 0.04 0.21 -0.04 1.64 1.85 2wrj51 LEU 58 HB3 0.01 0.07 -0.45 -0.04 1.64 1.23 2wrj51 LEU 58 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 2wrj51 LEU 58 HD13 0.01 0.00 -0.24 -0.04 0.93 0.66 2wrj51 LEU 58 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 2wrj51 GLU 59 H 0.01 -0.33 0.21 -0.55 8.60 7.94 2wrj51 GLU 59 HA 0.01 0.13 0.37 -0.75 4.29 4.04 2wrj51 GLU 59 HB2 0.01 0.01 0.19 -0.04 2.09 2.26 2wrj51 GLU 59 HB3 0.01 -0.27 0.26 -0.04 1.99 1.95 2wrj51 GLU 59 HG2 0.01 0.06 0.09 -0.04 2.34 2.45 2wrj51 GLU 59 HG3 0.01 -0.04 0.10 -0.04 2.34 2.37 2wrj51 VAL 60 H 0.01 0.08 0.08 -0.55 8.24 7.86 2wrj51 VAL 60 HA 0.00 0.26 0.57 -0.75 4.13 4.20 2wrj51 VAL 60 HB 0.00 -0.00 0.11 -0.04 2.12 2.19 2wrj51 VAL 60 HG13 0.00 0.01 0.05 -0.04 0.97 1.00 2wrj51 VAL 60 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91