============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 3 0.840 -20.371 69.817 38.591 -99.200 -91.000 TYR 16 0.840 -7.320 51.536 41.994 -99.200 -91.000 PHE 19 1.000 -8.110 54.343 37.032 -99.200 -91.000 TYR 24 0.840 -9.916 57.379 33.108 -99.200 -91.000 PHE 26 1.000 -15.988 58.376 37.168 -99.200 -91.000 TRP 27 1.040 -18.682 53.060 43.788 -99.200 -91.000 TRP6 27 1.020 -19.954 51.060 43.778 -99.200 -91.000 HIS 29 0.900 -29.293 59.190 42.221 -99.200 -91.000 PHE 45 1.000 -14.287 63.696 36.251 -99.200 -91.000 HIS 56 0.900 -29.537 48.513 39.271 -99.200 -91.000 TYR 67 0.840 -30.687 45.707 67.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrjX1 THR 3 HA -0.01 -0.04 0.12 -0.75 4.39 3.71 2wrjX1 THR 3 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 2wrjX1 THR 3 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2wrjX1 ALA 4 H -0.01 0.12 0.02 -0.55 8.40 7.99 2wrjX1 ALA 4 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 2wrjX1 ALA 4 HB3 -0.01 0.09 0.04 -0.04 1.41 1.48 2wrjX1 TYR 5 H 0.15 0.70 -0.10 -0.55 8.29 8.50 2wrjX1 TYR 5 HA -0.02 0.22 0.87 -0.75 4.56 4.87 2wrjX1 TYR 5 HB2 -0.03 0.04 0.14 -0.04 3.06 3.16 2wrjX1 TYR 5 HB3 -0.03 0.05 -0.03 -0.04 2.98 2.92 2wrjX1 TYR 5 HD2 -0.05 0.04 0.06 -0.04 7.15 7.17 2wrjX1 TYR 5 HE2 -0.07 -0.01 0.04 -0.04 6.85 6.76 2wrjX1 ASP 6 H 0.08 0.14 -0.11 -0.55 8.40 7.96 2wrjX1 ASP 6 HA 0.02 0.15 0.24 -0.75 4.63 4.28 2wrjX1 ASP 6 HB2 -0.05 -0.09 -0.10 -0.04 2.71 2.43 2wrjX1 ASP 6 HB3 -0.08 0.01 0.03 -0.04 2.70 2.62 2wrjX1 VAL 7 H -0.01 -0.03 -1.10 -0.55 8.24 6.56 2wrjX1 VAL 7 HA 0.03 -0.08 0.32 -0.75 4.13 3.65 2wrjX1 VAL 7 HB -0.02 0.13 0.05 -0.04 2.12 2.24 2wrjX1 VAL 7 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.75 2wrjX1 VAL 7 HG23 -0.01 -0.04 -0.13 -0.04 0.95 0.72 2wrjX1 ILE 8 H -0.01 0.23 0.03 -0.55 8.25 7.95 2wrjX1 ILE 8 HA -0.02 0.02 0.51 -0.75 4.18 3.93 2wrjX1 ILE 8 HB -0.05 0.04 0.05 -0.04 1.89 1.89 2wrjX1 ILE 8 HG12 -0.25 -0.02 0.02 -0.04 1.49 1.20 2wrjX1 ILE 8 HG13 -0.20 -0.06 -0.06 -0.04 1.21 0.85 2wrjX1 ILE 8 HG23 -0.45 -0.02 -0.14 -0.04 0.93 0.28 2wrjX1 ILE 8 HD13 -0.04 -0.03 0.11 -0.04 0.88 0.89 2wrjX1 LEU 9 H 0.10 0.61 0.33 -0.55 8.37 8.86 2wrjX1 LEU 9 HA 0.06 0.20 0.90 -0.75 4.35 4.76 2wrjX1 LEU 9 HB2 0.19 -0.06 0.00 -0.04 1.64 1.73 2wrjX1 LEU 9 HB3 0.08 -0.08 -0.05 -0.04 1.64 1.55 2wrjX1 LEU 9 HG 0.13 0.07 -0.29 -0.04 1.64 1.52 2wrjX1 LEU 9 HD13 0.14 -0.05 -0.22 -0.04 0.93 0.77 2wrjX1 LEU 9 HD23 0.07 0.01 -0.19 -0.04 0.89 0.73 2wrjX1 ALA 10 H 0.24 0.27 0.24 -0.55 8.40 8.60 2wrjX1 ALA 10 HA 0.17 0.14 0.57 -0.75 4.34 4.46 2wrjX1 ALA 10 HB3 0.21 0.01 0.03 -0.04 1.41 1.62 2wrjX1 PRO 11 HA 0.54 0.16 0.94 -0.51 4.44 5.56 2wrjX1 PRO 11 HB2 0.35 -0.06 0.06 -0.04 2.28 2.59 2wrjX1 PRO 11 HB3 0.40 0.08 -0.06 -0.04 2.02 2.40 2wrjX1 PRO 11 HG2 0.28 0.01 -0.14 -0.04 2.03 2.13 2wrjX1 PRO 11 HG3 0.24 0.10 -0.00 -0.04 2.03 2.32 2wrjX1 PRO 11 HD2 0.24 0.11 0.17 -0.04 3.68 4.16 2wrjX1 PRO 11 HD3 0.22 0.16 0.10 -0.04 3.65 4.09 2wrjX1 VAL 12 H 0.20 0.07 0.02 -0.55 8.24 7.98 2wrjX1 VAL 12 HA -0.12 0.27 0.50 -0.75 4.13 4.02 2wrjX1 VAL 12 HB -0.19 -0.12 0.11 -0.04 2.12 1.88 2wrjX1 VAL 12 HG13 -0.11 0.13 0.12 -0.04 0.97 1.07 2wrjX1 VAL 12 HG23 0.38 -0.32 0.10 -0.04 0.95 1.06 2wrjX1 LEU 13 H 0.19 0.08 0.05 -0.55 8.37 8.15 2wrjX1 LEU 13 HA 0.22 0.04 0.27 -0.75 4.35 4.13 2wrjX1 LEU 13 HB2 0.24 0.37 0.49 -0.04 1.64 2.70 2wrjX1 LEU 13 HB3 0.15 -0.07 0.27 -0.04 1.64 1.94 2wrjX1 LEU 13 HG 0.28 -0.01 -0.59 -0.04 1.64 1.27 2wrjX1 LEU 13 HD13 0.24 -0.00 0.01 -0.04 0.93 1.13 2wrjX1 LEU 13 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.03 2wrjX1 SER 14 H -0.81 0.08 0.06 -0.55 8.46 7.24 2wrjX1 SER 14 HA -0.33 0.22 0.61 -0.75 4.49 4.23 2wrjX1 SER 14 HB2 -0.21 0.02 -0.19 -0.04 3.95 3.52 2wrjX1 SER 14 HB3 -0.19 -0.19 -0.02 -0.04 3.93 3.50 2wrjX1 GLU 15 H -0.17 0.25 0.15 -0.55 8.60 8.29 2wrjX1 GLU 15 HA -0.04 0.12 0.38 -0.75 4.29 3.99 2wrjX1 GLU 15 HB2 -0.04 0.06 0.18 -0.04 2.09 2.25 2wrjX1 GLU 15 HB3 -0.08 -0.11 0.17 -0.04 1.99 1.93 2wrjX1 GLU 15 HG2 -0.02 0.02 0.00 -0.04 2.34 2.30 2wrjX1 GLU 15 HG3 -0.03 0.02 -0.13 -0.04 2.34 2.15 2wrjX1 LYS 16 H -0.15 0.08 -0.14 -0.55 8.42 7.66 2wrjX1 LYS 16 HA -0.12 0.10 0.37 -0.75 4.32 3.92 2wrjX1 LYS 16 HB2 -0.10 -0.02 0.06 -0.04 1.87 1.76 2wrjX1 LYS 16 HB3 -0.15 0.01 -0.05 -0.04 1.79 1.57 2wrjX1 LYS 16 HG2 -0.13 0.05 -0.11 -0.04 1.46 1.22 2wrjX1 LYS 16 HG3 -0.09 0.01 -0.00 -0.04 1.46 1.33 2wrjX1 LYS 16 HD2 -0.07 -0.02 -0.03 -0.04 1.69 1.54 2wrjX1 LYS 16 HD3 -0.09 0.01 -0.07 -0.04 1.68 1.49 2wrjX1 LYS 16 HE2 -0.08 0.02 -0.07 -0.04 2.99 2.82 2wrjX1 LYS 16 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2wrjX1 ALA 17 H -0.30 -0.10 -0.37 -0.55 8.40 7.08 2wrjX1 ALA 17 HA -0.33 0.07 0.31 -0.75 4.34 3.63 2wrjX1 ALA 17 HB3 -0.41 -0.04 0.09 -0.04 1.41 1.02 2wrjX1 TYR 18 H -0.54 0.77 -0.06 -0.55 8.29 7.91 2wrjX1 TYR 18 HA -1.29 0.06 0.51 -0.75 4.56 3.08 2wrjX1 TYR 18 HB2 -0.08 0.04 0.11 -0.04 3.06 3.10 2wrjX1 TYR 18 HB3 0.07 0.06 0.01 -0.04 2.98 3.09 2wrjX1 TYR 18 HD2 0.09 -0.01 -0.06 -0.04 7.15 7.13 2wrjX1 TYR 18 HE2 0.12 -0.05 -0.05 -0.04 6.85 6.83 2wrjX1 ALA 19 H -0.09 0.46 0.05 -0.55 8.40 8.27 2wrjX1 ALA 19 HA -0.04 0.01 0.37 -0.75 4.34 3.94 2wrjX1 ALA 19 HB3 -0.07 0.01 0.14 -0.04 1.41 1.45 2wrjX1 GLY 20 H -0.40 0.12 -1.38 -0.55 8.43 6.22 2wrjX1 GLY 20 HA2 -0.18 -0.05 0.63 -0.51 4.01 3.90 2wrjX1 GLY 20 HA3 -0.33 0.13 0.33 -0.51 4.01 3.63 2wrjX1 PHE 21 H -0.53 0.95 0.24 -0.55 8.34 8.45 2wrjX1 PHE 21 HA -0.60 -0.02 0.35 -0.75 4.62 3.59 2wrjX1 PHE 21 HB2 -0.13 0.03 0.09 -0.04 3.15 3.10 2wrjX1 PHE 21 HB3 -0.22 -0.05 0.09 -0.04 3.06 2.84 2wrjX1 PHE 21 HD2 -0.57 0.01 0.01 -0.04 7.28 6.70 2wrjX1 PHE 21 HE2 -0.04 -0.10 0.03 -0.04 7.38 7.23 2wrjX1 PHE 21 HZ 0.12 -0.16 0.00 -0.04 7.32 7.25 2wrjX1 ALA 22 H -0.05 0.08 -0.83 -0.55 8.40 7.05 2wrjX1 ALA 22 HA 0.01 -0.03 0.37 -0.75 4.34 3.93 2wrjX1 ALA 22 HB3 -0.02 -0.05 0.12 -0.04 1.41 1.42 2wrjX1 GLU 23 H -0.04 0.04 0.06 -0.55 8.60 8.12 2wrjX1 GLU 23 HA 0.01 0.06 0.49 -0.75 4.29 4.09 2wrjX1 GLU 23 HB2 -0.03 0.03 -0.02 -0.04 2.09 2.04 2wrjX1 GLU 23 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.99 2wrjX1 GLU 23 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2wrjX1 GLU 23 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2wrjX1 GLY 24 H 0.04 0.07 0.11 -0.55 8.43 8.10 2wrjX1 GLY 24 HA2 0.23 0.19 0.47 -0.51 4.01 4.39 2wrjX1 GLY 24 HA3 0.11 0.02 0.53 -0.51 4.01 4.16 2wrjX1 LYS 25 H -0.07 1.05 -0.03 -0.55 8.42 8.81 2wrjX1 LYS 25 HA 0.01 0.26 0.92 -0.75 4.32 4.75 2wrjX1 LYS 25 HB2 -0.11 0.24 0.07 -0.04 1.87 2.02 2wrjX1 LYS 25 HB3 -0.14 -0.09 0.02 -0.04 1.79 1.54 2wrjX1 LYS 25 HG2 -0.05 -0.02 -0.19 -0.04 1.46 1.16 2wrjX1 LYS 25 HG3 -0.03 -0.07 -0.35 -0.04 1.46 0.96 2wrjX1 LYS 25 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.50 2wrjX1 LYS 25 HD3 -0.09 0.00 -0.07 -0.04 1.68 1.48 2wrjX1 LYS 25 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2wrjX1 LYS 25 HE3 -0.05 -0.02 -0.13 -0.04 2.99 2.75 2wrjX1 TYR 26 H 0.21 0.52 0.14 -0.55 8.29 8.61 2wrjX1 TYR 26 HA -0.04 0.15 0.75 -0.75 4.56 4.66 2wrjX1 TYR 26 HB2 -0.33 0.01 0.11 -0.04 3.06 2.80 2wrjX1 TYR 26 HB3 -0.45 -0.04 0.00 -0.04 2.98 2.45 2wrjX1 TYR 26 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.97 2wrjX1 TYR 26 HE2 -0.10 0.13 0.04 -0.04 6.85 6.88 2wrjX1 THR 27 H -0.27 0.16 0.12 -0.55 8.28 7.74 2wrjX1 THR 27 HA -0.32 0.34 1.26 -0.75 4.39 4.91 2wrjX1 THR 27 HB -0.22 -0.02 -0.21 -0.04 4.32 3.83 2wrjX1 THR 27 HG23 -0.31 0.00 0.08 -0.04 1.22 0.96 2wrjX1 PHE 28 H -0.13 0.33 0.15 -0.55 8.34 8.13 2wrjX1 PHE 28 HA -0.16 0.22 1.01 -0.75 4.62 4.94 2wrjX1 PHE 28 HB2 0.11 0.39 0.16 -0.04 3.15 3.77 2wrjX1 PHE 28 HB3 0.11 -0.31 0.31 -0.04 3.06 3.13 2wrjX1 PHE 28 HD2 0.04 0.01 -0.00 -0.04 7.28 7.29 2wrjX1 PHE 28 HE2 -0.24 -0.00 -0.10 -0.04 7.38 7.00 2wrjX1 PHE 28 HZ -0.54 -0.02 -0.09 -0.04 7.32 6.63 2wrjX1 TRP 29 H 0.27 0.20 -0.08 -0.55 7.97 7.81 2wrjX1 TRP 29 HA 0.08 -0.04 0.34 -0.75 4.62 4.24 2wrjX1 TRP 29 HB2 0.08 -0.10 0.09 -0.04 3.23 3.26 2wrjX1 TRP 29 HB3 0.05 0.06 -0.04 -0.04 3.23 3.26 2wrjX1 TRP 29 HD1 0.10 0.11 -0.04 -0.04 7.22 7.34 2wrjX1 TRP 29 HE1 0.04 0.18 0.08 -0.04 10.20 10.46 2wrjX1 TRP 29 HE3 0.02 -0.08 -0.08 -0.04 7.59 7.40 2wrjX1 TRP 29 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2wrjX1 TRP 29 HZ3 0.00 -0.06 -0.13 -0.04 7.13 6.90 2wrjX1 TRP 29 HH2 0.00 -0.00 -0.05 -0.04 7.19 7.10 2wrjX1 VAL 30 H 0.21 0.31 0.05 -0.55 8.24 8.27 2wrjX1 VAL 30 HA 0.13 0.21 0.96 -0.75 4.13 4.68 2wrjX1 VAL 30 HB 0.08 -0.09 -0.00 -0.04 2.12 2.07 2wrjX1 VAL 30 HG13 0.10 0.00 -0.14 -0.04 0.97 0.89 2wrjX1 VAL 30 HG23 0.06 0.16 -0.22 -0.04 0.95 0.91 2wrjX1 HIS 31 H 0.17 0.22 0.15 -0.55 8.41 8.40 2wrjX1 HIS 31 HA 0.04 0.13 0.59 -0.75 4.63 4.63 2wrjX1 HIS 31 HB2 0.03 0.30 0.13 -0.04 3.26 3.68 2wrjX1 HIS 31 HB3 0.02 -0.14 0.10 -0.04 3.20 3.14 2wrjX1 HIS 31 HD2 0.01 -0.03 -0.24 -0.04 6.97 6.67 2wrjX1 HIS 31 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 2wrjX1 PRO 32 HA -0.19 0.08 0.28 -0.51 4.44 4.10 2wrjX1 PRO 32 HB2 -0.20 0.01 -0.01 -0.04 2.28 2.04 2wrjX1 PRO 32 HB3 -0.17 0.06 -0.03 -0.04 2.02 1.84 2wrjX1 PRO 32 HG2 -0.53 -0.11 0.08 -0.04 2.03 1.43 2wrjX1 PRO 32 HG3 -0.15 0.12 0.09 -0.04 2.03 2.05 2wrjX1 PRO 32 HD2 -0.11 0.10 0.25 -0.04 3.68 3.88 2wrjX1 PRO 32 HD3 -0.04 0.15 0.23 -0.04 3.65 3.95 2wrjX1 LYS 33 H -0.51 0.09 -0.16 -0.55 8.42 7.28 2wrjX1 LYS 33 HA -0.06 0.09 0.34 -0.75 4.32 3.94 2wrjX1 LYS 33 HB2 -0.08 -0.00 -0.00 -0.04 1.87 1.75 2wrjX1 LYS 33 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 2wrjX1 LYS 33 HG2 -0.16 -0.03 0.02 -0.04 1.46 1.25 2wrjX1 LYS 33 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 2wrjX1 LYS 33 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2wrjX1 LYS 33 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2wrjX1 LYS 33 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2wrjX1 LYS 33 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2wrjX1 ALA 34 H -0.04 0.69 -0.74 -0.55 8.40 7.77 2wrjX1 ALA 34 HA 0.08 -0.01 0.56 -0.75 4.34 4.22 2wrjX1 ALA 34 HB3 0.09 -0.01 0.02 -0.04 1.41 1.46 2wrjX1 THR 35 H 0.04 0.04 0.20 -0.55 8.28 8.00 2wrjX1 THR 35 HA 0.03 0.32 0.79 -0.75 4.39 4.77 2wrjX1 THR 35 HB 0.02 -0.21 0.20 -0.04 4.32 4.30 2wrjX1 THR 35 HG23 0.02 -0.16 0.06 -0.04 1.22 1.10 2wrjX1 LYS 36 H 0.02 0.27 0.12 -0.55 8.42 8.28 2wrjX1 LYS 36 HA 0.03 0.18 0.40 -0.75 4.32 4.17 2wrjX1 LYS 36 HB2 0.02 0.10 0.07 -0.04 1.87 2.01 2wrjX1 LYS 36 HB3 0.02 0.05 0.02 -0.04 1.79 1.85 2wrjX1 LYS 36 HG2 0.02 -0.10 0.02 -0.04 1.46 1.36 2wrjX1 LYS 36 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 2wrjX1 LYS 36 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2wrjX1 LYS 36 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2wrjX1 LYS 36 HE2 0.01 -0.03 0.12 -0.04 2.99 3.05 2wrjX1 LYS 36 HE3 0.01 0.03 0.07 -0.04 2.99 3.06 2wrjX1 THR 37 H 0.02 -0.15 -0.57 -0.55 8.28 7.03 2wrjX1 THR 37 HA 0.01 0.24 0.79 -0.75 4.39 4.68 2wrjX1 THR 37 HB 0.01 -0.06 0.04 -0.04 4.32 4.28 2wrjX1 THR 37 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 2wrjX1 GLU 38 H 0.02 -0.13 -0.08 -0.55 8.60 7.87 2wrjX1 GLU 38 HA 0.01 0.08 0.39 -0.75 4.29 4.02 2wrjX1 GLU 38 HB2 0.03 -0.23 0.29 -0.04 2.09 2.13 2wrjX1 GLU 38 HB3 0.03 0.13 -0.01 -0.04 1.99 2.10 2wrjX1 GLU 38 HG2 0.02 0.04 0.07 -0.04 2.34 2.42 2wrjX1 GLU 38 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 2wrjX1 ILE 39 H 0.02 0.61 -0.16 -0.55 8.25 8.17 2wrjX1 ILE 39 HA 0.02 0.06 0.22 -0.75 4.18 3.73 2wrjX1 ILE 39 HB 0.03 -0.14 -0.06 -0.04 1.89 1.69 2wrjX1 ILE 39 HG12 0.04 0.35 -0.13 -0.04 1.49 1.71 2wrjX1 ILE 39 HG13 0.04 0.01 -0.23 -0.04 1.21 0.98 2wrjX1 ILE 39 HG23 0.06 0.02 -0.36 -0.04 0.93 0.61 2wrjX1 ILE 39 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.73 2wrjX1 LYS 40 H 0.02 0.10 -0.59 -0.55 8.42 7.40 2wrjX1 LYS 40 HA 0.02 0.02 0.20 -0.75 4.32 3.80 2wrjX1 LYS 40 HB2 0.01 0.09 0.09 -0.04 1.87 2.03 2wrjX1 LYS 40 HB3 0.01 0.10 0.13 -0.04 1.79 1.99 2wrjX1 LYS 40 HG2 0.01 -0.03 -0.35 -0.04 1.46 1.05 2wrjX1 LYS 40 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2wrjX1 LYS 40 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2wrjX1 LYS 40 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2wrjX1 LYS 40 HE2 0.01 0.12 0.07 -0.04 2.99 3.14 2wrjX1 LYS 40 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 2wrjX1 ASN 41 H 0.00 0.33 -0.15 -0.55 8.53 8.17 2wrjX1 ASN 41 HA -0.00 -0.01 0.37 -0.75 4.76 4.36 2wrjX1 ASN 41 HB2 -0.01 0.06 0.13 -0.04 2.88 3.02 2wrjX1 ASN 41 HB3 -0.02 0.00 -0.00 -0.04 2.79 2.73 2wrjX1 ASN 41 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2wrjX1 ASN 41 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2wrjX1 ALA 42 H -0.02 0.37 -0.10 -0.55 8.40 8.11 2wrjX1 ALA 42 HA -0.10 0.02 0.25 -0.75 4.34 3.75 2wrjX1 ALA 42 HB3 -0.05 0.00 0.17 -0.04 1.41 1.49 2wrjX1 VAL 43 H 0.01 0.54 -0.88 -0.55 8.24 7.37 2wrjX1 VAL 43 HA 0.18 0.12 0.78 -0.75 4.13 4.46 2wrjX1 VAL 43 HB 0.04 0.23 0.06 -0.04 2.12 2.41 2wrjX1 VAL 43 HG13 -0.01 -0.05 -0.21 -0.04 0.97 0.66 2wrjX1 VAL 43 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 2wrjX1 GLU 44 H 0.03 0.54 0.34 -0.55 8.60 8.96 2wrjX1 GLU 44 HA 0.05 -0.07 0.55 -0.75 4.29 4.06 2wrjX1 GLU 44 HB2 0.02 0.22 0.40 -0.04 2.09 2.69 2wrjX1 GLU 44 HB3 0.02 -0.16 0.19 -0.04 1.99 2.00 2wrjX1 GLU 44 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 2wrjX1 GLU 44 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2wrjX1 THR 45 H 0.03 0.13 -0.99 -0.55 8.28 6.90 2wrjX1 THR 45 HA -0.00 0.12 0.73 -0.75 4.39 4.49 2wrjX1 THR 45 HB -0.04 -0.01 0.14 -0.04 4.32 4.36 2wrjX1 THR 45 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97 2wrjX1 ALA 46 H 0.10 -0.18 0.16 -0.55 8.40 7.94 2wrjX1 ALA 46 HA -0.10 0.15 0.59 -0.75 4.34 4.23 2wrjX1 ALA 46 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.34 2wrjX1 PHE 47 H 0.17 -0.46 0.30 -0.55 8.34 7.80 2wrjX1 PHE 47 HA 0.01 0.14 0.55 -0.75 4.62 4.56 2wrjX1 PHE 47 HB2 -0.01 0.05 -0.05 -0.04 3.15 3.10 2wrjX1 PHE 47 HB3 -0.03 -0.08 0.09 -0.04 3.06 3.01 2wrjX1 PHE 47 HD2 0.01 -0.09 -0.10 -0.04 7.28 7.05 2wrjX1 PHE 47 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 2wrjX1 PHE 47 HZ -0.06 0.02 -0.09 -0.04 7.32 7.16 2wrjX1 LYS 48 H 0.08 -0.36 0.05 -0.55 8.42 7.63 2wrjX1 LYS 48 HA 0.04 0.30 0.21 -0.75 4.32 4.11 2wrjX1 LYS 48 HB2 0.02 0.07 -0.02 -0.04 1.87 1.91 2wrjX1 LYS 48 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2wrjX1 LYS 48 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 2wrjX1 LYS 48 HG3 0.01 -0.10 -0.27 -0.04 1.46 1.05 2wrjX1 LYS 48 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 2wrjX1 LYS 48 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2wrjX1 LYS 48 HE2 -0.01 0.00 -0.13 -0.04 2.99 2.81 2wrjX1 LYS 48 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2wrjX1 VAL 49 H 0.06 0.06 -0.04 -0.55 8.24 7.76 2wrjX1 VAL 49 HA 0.01 0.18 0.77 -0.75 4.13 4.34 2wrjX1 VAL 49 HB -0.03 -0.07 0.01 -0.04 2.12 1.99 2wrjX1 VAL 49 HG13 -0.01 0.08 -0.22 -0.04 0.97 0.78 2wrjX1 VAL 49 HG23 -0.01 -0.03 -0.33 -0.04 0.95 0.54 2wrjX1 LYS 50 H -0.00 0.17 0.13 -0.55 8.42 8.17 2wrjX1 LYS 50 HA 0.01 0.20 1.02 -0.75 4.32 4.79 2wrjX1 LYS 50 HB2 0.01 0.04 -0.02 -0.04 1.87 1.86 2wrjX1 LYS 50 HB3 0.01 -0.09 0.15 -0.04 1.79 1.81 2wrjX1 LYS 50 HG2 0.01 0.06 -0.20 -0.04 1.46 1.28 2wrjX1 LYS 50 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2wrjX1 LYS 50 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2wrjX1 LYS 50 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 2wrjX1 LYS 50 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2wrjX1 LYS 50 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2wrjX1 VAL 51 H 0.01 0.18 0.11 -0.55 8.24 7.99 2wrjX1 VAL 51 HA 0.00 0.35 0.89 -0.75 4.13 4.63 2wrjX1 VAL 51 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 2wrjX1 VAL 51 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 2wrjX1 VAL 51 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 2wrjX1 VAL 52 H 0.01 0.54 0.26 -0.55 8.24 8.49 2wrjX1 VAL 52 HA 0.01 0.15 0.79 -0.75 4.13 4.32 2wrjX1 VAL 52 HB 0.01 0.02 -0.06 -0.04 2.12 2.04 2wrjX1 VAL 52 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 2wrjX1 VAL 52 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 2wrjX1 LYS 53 H 0.01 0.27 0.22 -0.55 8.42 8.36 2wrjX1 LYS 53 HA 0.00 0.16 0.72 -0.75 4.32 4.45 2wrjX1 LYS 53 HB2 -0.00 0.09 -0.04 -0.04 1.87 1.87 2wrjX1 LYS 53 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 2wrjX1 LYS 53 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.30 2wrjX1 LYS 53 HG3 -0.01 -0.04 -0.44 -0.04 1.46 0.93 2wrjX1 LYS 53 HD2 -0.01 0.00 -0.20 -0.04 1.69 1.44 2wrjX1 LYS 53 HD3 -0.00 -0.10 0.04 -0.04 1.68 1.58 2wrjX1 LYS 53 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 2wrjX1 LYS 53 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2wrjX1 VAL 54 H 0.00 0.23 0.10 -0.55 8.24 8.02 2wrjX1 VAL 54 HA 0.00 0.26 1.09 -0.75 4.13 4.73 2wrjX1 VAL 54 HB 0.01 -0.02 0.15 -0.04 2.12 2.21 2wrjX1 VAL 54 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2wrjX1 VAL 54 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.66 2wrjX1 ASN 55 H -0.02 0.50 0.19 -0.55 8.53 8.66 2wrjX1 ASN 55 HA -0.01 0.13 0.98 -0.75 4.76 5.10 2wrjX1 ASN 55 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.85 2wrjX1 ASN 55 HB3 -0.03 0.05 0.00 -0.04 2.79 2.77 2wrjX1 ASN 55 HD21 -0.02 -0.01 -0.08 -0.04 7.03 6.88 2wrjX1 ASN 55 HD22 -0.03 0.01 -0.07 -0.04 7.74 7.61 2wrjX1 THR 56 H -0.00 0.18 0.21 -0.55 8.28 8.11 2wrjX1 THR 56 HA -0.02 0.21 1.01 -0.75 4.39 4.84 2wrjX1 THR 56 HB 0.01 0.11 0.01 -0.04 4.32 4.41 2wrjX1 THR 56 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 2wrjX1 LEU 57 H 0.01 0.59 0.21 -0.55 8.37 8.63 2wrjX1 LEU 57 HA 0.11 -0.03 0.38 -0.75 4.35 4.05 2wrjX1 LEU 57 HB2 0.04 -0.04 0.13 -0.04 1.64 1.73 2wrjX1 LEU 57 HB3 0.01 0.19 0.18 -0.04 1.64 1.98 2wrjX1 LEU 57 HG -0.03 -0.04 -0.15 -0.04 1.64 1.38 2wrjX1 LEU 57 HD13 -0.06 0.02 -0.42 -0.04 0.93 0.43 2wrjX1 LEU 57 HD23 -0.03 0.05 -0.24 -0.04 0.89 0.63 2wrjX1 HIS 58 H 0.22 0.05 0.13 -0.55 8.41 8.27 2wrjX1 HIS 58 HA 0.06 0.24 0.80 -0.75 4.63 4.99 2wrjX1 HIS 58 HB2 0.02 -0.05 0.07 -0.04 3.26 3.27 2wrjX1 HIS 58 HB3 0.04 -0.09 0.12 -0.04 3.20 3.22 2wrjX1 HIS 58 HD2 0.01 -0.10 -0.13 -0.04 6.97 6.70 2wrjX1 HIS 58 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.64 2wrjX1 VAL 59 H 0.18 0.34 0.11 -0.55 8.24 8.31 2wrjX1 VAL 59 HA 0.13 0.09 0.63 -0.75 4.13 4.24 2wrjX1 VAL 59 HB 0.37 -0.08 -0.07 -0.04 2.12 2.30 2wrjX1 VAL 59 HG13 0.23 0.00 -0.15 -0.04 0.97 1.01 2wrjX1 VAL 59 HG23 0.20 0.04 -0.22 -0.04 0.95 0.92 2wrjX1 ARG 60 H 0.09 0.13 0.04 -0.55 8.46 8.17 2wrjX1 ARG 60 HA 0.07 -0.02 0.44 -0.75 4.34 4.07 2wrjX1 ARG 60 HB2 0.05 -0.02 0.10 -0.04 1.90 1.98 2wrjX1 ARG 60 HB3 0.04 -0.01 0.11 -0.04 1.80 1.89 2wrjX1 ARG 60 HG2 0.03 0.04 -0.27 -0.04 1.67 1.43 2wrjX1 ARG 60 HG3 0.03 0.03 -0.04 -0.04 1.67 1.65 2wrjX1 ARG 60 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2wrjX1 ARG 60 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 2wrjX1 GLY 61 H 0.03 0.02 0.18 -0.55 8.43 8.12 2wrjX1 GLY 61 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2wrjX1 GLY 61 HA3 0.00 0.47 0.12 -0.51 4.01 4.09 2wrjX1 LYS 62 H 0.01 0.09 0.21 -0.55 8.42 8.17 2wrjX1 LYS 62 HA 0.01 0.02 0.39 -0.75 4.32 3.99 2wrjX1 LYS 62 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 2wrjX1 LYS 62 HB3 0.01 0.06 -0.03 -0.04 1.79 1.79 2wrjX1 LYS 62 HG2 0.02 0.01 0.07 -0.04 1.46 1.53 2wrjX1 LYS 62 HG3 0.02 0.02 0.12 -0.04 1.46 1.58 2wrjX1 LYS 62 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2wrjX1 LYS 62 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2wrjX1 LYS 62 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2wrjX1 LYS 62 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2wrjX1 LYS 63 H 0.01 0.10 0.23 -0.55 8.42 8.21 2wrjX1 LYS 63 HA 0.01 0.00 0.96 -0.75 4.32 4.53 2wrjX1 LYS 63 HB2 0.01 0.21 0.14 -0.04 1.87 2.19 2wrjX1 LYS 63 HB3 0.01 -0.01 0.15 -0.04 1.79 1.89 2wrjX1 LYS 63 HG2 0.01 -0.07 0.19 -0.04 1.46 1.55 2wrjX1 LYS 63 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 2wrjX1 LYS 63 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2wrjX1 LYS 63 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2wrjX1 LYS 63 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 2wrjX1 LYS 63 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2wrjX1 LYS 64 H 0.01 0.24 0.13 -0.55 8.42 8.25 2wrjX1 LYS 64 HA 0.01 0.14 0.91 -0.75 4.32 4.63 2wrjX1 LYS 64 HB2 0.00 -0.01 -0.06 -0.04 1.87 1.77 2wrjX1 LYS 64 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 2wrjX1 LYS 64 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 2wrjX1 LYS 64 HG3 0.00 -0.01 -0.59 -0.04 1.46 0.82 2wrjX1 LYS 64 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.57 2wrjX1 LYS 64 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 2wrjX1 LYS 64 HE2 0.00 0.04 -0.05 -0.04 2.99 2.95 2wrjX1 LYS 64 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2wrjX1 ARG 65 H 0.01 0.12 0.17 -0.55 8.46 8.22 2wrjX1 ARG 65 HA 0.03 0.19 0.98 -0.75 4.34 4.79 2wrjX1 ARG 65 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2wrjX1 ARG 65 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2wrjX1 ARG 65 HG2 0.02 -0.08 -0.13 -0.04 1.67 1.44 2wrjX1 ARG 65 HG3 0.02 0.06 -0.19 -0.04 1.67 1.52 2wrjX1 ARG 65 HD2 -0.00 0.13 -0.06 -0.04 3.22 3.25 2wrjX1 ARG 65 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.07 2wrjX1 LEU 66 H 0.06 0.53 0.04 -0.55 8.37 8.46 2wrjX1 LEU 66 HA 0.04 0.02 0.57 -0.75 4.35 4.23 2wrjX1 LEU 66 HB2 0.03 0.07 -0.23 -0.04 1.64 1.47 2wrjX1 LEU 66 HB3 0.07 0.02 0.15 -0.04 1.64 1.84 2wrjX1 LEU 66 HG 0.02 0.00 0.06 -0.04 1.64 1.69 2wrjX1 LEU 66 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 2wrjX1 LEU 66 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 2wrjX1 GLY 67 H 0.03 0.12 0.09 -0.55 8.43 8.13 2wrjX1 GLY 67 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 2wrjX1 GLY 67 HA3 0.08 0.05 0.46 -0.51 4.01 4.09 2wrjX1 ARG 68 H -0.04 0.13 0.18 -0.55 8.46 8.18 2wrjX1 ARG 68 HA -0.11 0.11 0.47 -0.75 4.34 4.06 2wrjX1 ARG 68 HB2 -0.23 0.02 0.19 -0.04 1.90 1.83 2wrjX1 ARG 68 HB3 -0.14 -0.03 0.12 -0.04 1.80 1.71 2wrjX1 ARG 68 HG2 -0.23 -0.01 0.05 -0.04 1.67 1.44 2wrjX1 ARG 68 HG3 -0.53 -0.01 0.02 -0.04 1.67 1.11 2wrjX1 ARG 68 HD2 -1.15 -0.00 -0.05 -0.04 3.22 1.98 2wrjX1 ARG 68 HD3 -1.04 0.03 -0.14 -0.04 3.22 2.03 2wrjX1 TYR 69 H 0.08 0.40 -0.72 -0.55 8.29 7.50 2wrjX1 TYR 69 HA -0.00 0.15 0.98 -0.75 4.56 4.93 2wrjX1 TYR 69 HB2 -0.00 0.12 0.14 -0.04 3.06 3.28 2wrjX1 TYR 69 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.92 2wrjX1 TYR 69 HD2 -0.00 0.03 0.01 -0.04 7.15 7.15 2wrjX1 TYR 69 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.78 2wrjX1 LEU 70 H 0.05 0.20 0.12 -0.55 8.37 8.20 2wrjX1 LEU 70 HA 0.04 0.11 0.95 -0.75 4.35 4.70 2wrjX1 LEU 70 HB2 0.01 -0.02 -0.07 -0.04 1.64 1.52 2wrjX1 LEU 70 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 2wrjX1 LEU 70 HG 0.02 -0.01 -0.13 -0.04 1.64 1.48 2wrjX1 LEU 70 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2wrjX1 LEU 70 HD23 0.02 0.04 -0.27 -0.04 0.89 0.63 2wrjX1 GLY 71 H 0.03 0.58 0.25 -0.55 8.43 8.74 2wrjX1 GLY 71 HA2 0.02 0.13 0.75 -0.51 4.01 4.41 2wrjX1 GLY 71 HA3 0.02 0.00 0.32 -0.51 4.01 3.85 2wrjX1 LYS 72 H 0.01 0.26 0.20 -0.55 8.42 8.33 2wrjX1 LYS 72 HA 0.01 0.03 0.94 -0.75 4.32 4.54 2wrjX1 LYS 72 HB2 0.01 -0.05 -0.05 -0.04 1.87 1.73 2wrjX1 LYS 72 HB3 0.01 0.18 -0.05 -0.04 1.79 1.89 2wrjX1 LYS 72 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 2wrjX1 LYS 72 HG3 0.01 -0.17 -0.86 -0.04 1.46 0.39 2wrjX1 LYS 72 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 2wrjX1 LYS 72 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 2wrjX1 LYS 72 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 2wrjX1 LYS 72 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.84 2wrjX1 ARG 73 H -0.00 0.61 0.04 -0.55 8.46 8.56 2wrjX1 ARG 73 HA -0.02 0.09 0.66 -0.75 4.34 4.32 2wrjX1 ARG 73 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2wrjX1 ARG 73 HB3 -0.05 0.06 0.04 -0.04 1.80 1.81 2wrjX1 ARG 73 HG2 -0.03 -0.00 0.03 -0.04 1.67 1.62 2wrjX1 ARG 73 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2wrjX1 ARG 73 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 2wrjX1 ARG 73 HD3 -0.04 -0.00 0.02 -0.04 3.22 3.16 2wrjX1 PRO 74 HA -0.01 -0.01 0.42 -0.51 4.44 4.33 2wrjX1 PRO 74 HB2 -0.04 0.11 -0.01 -0.04 2.28 2.30 2wrjX1 PRO 74 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 2wrjX1 PRO 74 HG2 -0.09 0.02 0.03 -0.04 2.03 1.95 2wrjX1 PRO 74 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 2wrjX1 PRO 74 HD2 -0.05 0.05 0.22 -0.04 3.68 3.86 2wrjX1 PRO 74 HD3 -0.03 0.15 0.24 -0.04 3.65 3.97 2wrjX1 ASP 75 H -0.00 0.08 0.23 -0.55 8.40 8.16 2wrjX1 ASP 75 HA 0.02 0.17 0.78 -0.75 4.63 4.85 2wrjX1 ASP 75 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 2wrjX1 ASP 75 HB3 0.05 0.05 0.04 -0.04 2.70 2.80 2wrjX1 ARG 76 H 0.07 0.35 0.29 -0.55 8.46 8.62 2wrjX1 ARG 76 HA 0.03 0.23 0.91 -0.75 4.34 4.75 2wrjX1 ARG 76 HB2 0.20 -0.03 0.03 -0.04 1.90 2.06 2wrjX1 ARG 76 HB3 0.14 -0.05 0.13 -0.04 1.80 1.98 2wrjX1 ARG 76 HG2 -0.40 0.00 -0.07 -0.04 1.67 1.15 2wrjX1 ARG 76 HG3 -0.13 0.04 -0.54 -0.04 1.67 1.00 2wrjX1 ARG 76 HD2 -0.24 0.10 -0.04 -0.04 3.22 3.00 2wrjX1 ARG 76 HD3 -0.11 0.01 0.05 -0.04 3.22 3.14 2wrjX1 LYS 77 H 0.34 0.23 0.05 -0.55 8.42 8.48 2wrjX1 LYS 77 HA 0.07 0.14 0.83 -0.75 4.32 4.60 2wrjX1 LYS 77 HB2 -0.22 -0.06 -0.20 -0.04 1.87 1.35 2wrjX1 LYS 77 HB3 -0.02 0.01 -0.17 -0.04 1.79 1.57 2wrjX1 LYS 77 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 2wrjX1 LYS 77 HG3 -0.11 0.04 -0.15 -0.04 1.46 1.20 2wrjX1 LYS 77 HD2 -0.25 -0.00 0.05 -0.04 1.69 1.44 2wrjX1 LYS 77 HD3 -0.06 0.06 -0.07 -0.04 1.68 1.57 2wrjX1 LYS 77 HE2 0.01 -0.09 -0.11 -0.04 2.99 2.76 2wrjX1 LYS 77 HE3 0.05 -0.13 -0.13 -0.04 2.99 2.74 2wrjX1 LYS 78 H -0.02 0.07 -0.04 -0.55 8.42 7.88 2wrjX1 LYS 78 HA -0.30 0.00 0.28 -0.75 4.32 3.55 2wrjX1 LYS 78 HB2 -0.73 0.02 -0.17 -0.04 1.87 0.94 2wrjX1 LYS 78 HB3 -1.85 -0.02 -0.04 -0.04 1.79 -0.16 2wrjX1 LYS 78 HG2 -0.22 0.06 -0.11 -0.04 1.46 1.15 2wrjX1 LYS 78 HG3 -0.30 -0.02 -0.29 -0.04 1.46 0.81 2wrjX1 LYS 78 HD2 -0.64 -0.02 -0.09 -0.04 1.69 0.90 2wrjX1 LYS 78 HD3 -0.15 0.03 -0.13 -0.04 1.68 1.39 2wrjX1 LYS 78 HE2 -0.27 -0.02 -0.15 -0.04 2.99 2.51 2wrjX1 LYS 78 HE3 -0.57 0.05 -0.12 -0.04 2.99 2.30 2wrjX1 ALA 79 H -0.15 0.35 -0.01 -0.55 8.40 8.04 2wrjX1 ALA 79 HA -0.07 0.04 0.67 -0.75 4.34 4.23 2wrjX1 ALA 79 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 2wrjX1 ILE 80 H -0.07 0.37 0.21 -0.55 8.25 8.20 2wrjX1 ILE 80 HA -0.14 0.17 0.87 -0.75 4.18 4.33 2wrjX1 ILE 80 HB -0.12 0.05 -0.17 -0.04 1.89 1.60 2wrjX1 ILE 80 HG12 -0.06 0.01 0.08 -0.04 1.49 1.48 2wrjX1 ILE 80 HG13 -0.05 -0.03 -0.42 -0.04 1.21 0.66 2wrjX1 ILE 80 HG23 -0.15 -0.01 -0.14 -0.04 0.93 0.59 2wrjX1 ILE 80 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.64 2wrjX1 VAL 81 H -0.08 0.78 0.33 -0.55 8.24 8.71 2wrjX1 VAL 81 HA 0.00 0.15 1.12 -0.75 4.13 4.65 2wrjX1 VAL 81 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 2wrjX1 VAL 81 HG13 0.07 0.00 -0.22 -0.04 0.97 0.77 2wrjX1 VAL 81 HG23 -0.02 -0.01 0.07 -0.04 0.95 0.95 2wrjX1 GLN 82 H 0.01 0.84 0.42 -0.55 8.47 9.19 2wrjX1 GLN 82 HA 0.04 0.92 1.05 -0.75 4.36 5.61 2wrjX1 GLN 82 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2wrjX1 GLN 82 HB3 0.01 -0.30 0.27 -0.04 2.02 1.95 2wrjX1 GLN 82 HG2 0.01 -0.06 -0.08 -0.04 2.40 2.22 2wrjX1 GLN 82 HG3 0.02 0.00 -0.29 -0.04 2.39 2.08 2wrjX1 GLN 82 HE21 -0.00 -0.07 -0.19 -0.04 6.97 6.67 2wrjX1 GLN 82 HE22 -0.01 -0.06 -0.10 -0.04 7.69 7.48 2wrjX1 VAL 83 H 0.08 0.38 0.36 -0.55 8.24 8.51 2wrjX1 VAL 83 HA 0.01 0.27 1.01 -0.75 4.13 4.66 2wrjX1 VAL 83 HB 0.05 0.14 -0.02 -0.04 2.12 2.25 2wrjX1 VAL 83 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.76 2wrjX1 VAL 83 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.72 2wrjX1 ALA 84 H 0.01 0.47 0.26 -0.55 8.40 8.59 2wrjX1 ALA 84 HA 0.01 0.01 0.33 -0.75 4.34 3.93 2wrjX1 ALA 84 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 2wrjX1 PRO 85 HA 0.02 0.02 0.49 -0.51 4.44 4.46 2wrjX1 PRO 85 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 2wrjX1 PRO 85 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 2wrjX1 PRO 85 HG2 0.01 0.02 0.13 -0.04 2.03 2.14 2wrjX1 PRO 85 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2wrjX1 PRO 85 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2wrjX1 PRO 85 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 2wrjX1 GLY 86 H 0.03 0.15 0.19 -0.55 8.43 8.25 2wrjX1 GLY 86 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 2wrjX1 GLY 86 HA3 0.02 0.09 0.87 -0.51 4.01 4.48 2wrjX1 GLN 87 H 0.02 0.17 -0.13 -0.55 8.47 7.98 2wrjX1 GLN 87 HA 0.01 -0.02 0.32 -0.75 4.36 3.92 2wrjX1 GLN 87 HB2 0.01 0.07 -0.03 -0.04 2.15 2.15 2wrjX1 GLN 87 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 2wrjX1 GLN 87 HG2 0.01 0.02 0.10 -0.04 2.40 2.48 2wrjX1 GLN 87 HG3 0.01 0.06 0.05 -0.04 2.39 2.47 2wrjX1 GLN 87 HE21 0.01 0.04 0.08 -0.04 6.97 7.06 2wrjX1 GLN 87 HE22 0.01 0.04 0.08 -0.04 7.69 7.78 2wrjX1 LYS 88 H -0.00 0.19 0.17 -0.55 8.42 8.23 2wrjX1 LYS 88 HA 0.02 0.03 0.46 -0.75 4.32 4.07 2wrjX1 LYS 88 HB2 0.21 0.02 0.04 -0.04 1.87 2.10 2wrjX1 LYS 88 HB3 0.12 0.33 0.03 -0.04 1.79 2.22 2wrjX1 LYS 88 HG2 0.04 -0.06 -0.09 -0.04 1.46 1.31 2wrjX1 LYS 88 HG3 0.05 -0.11 -0.14 -0.04 1.46 1.21 2wrjX1 LYS 88 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 2wrjX1 LYS 88 HD3 0.05 0.12 -0.02 -0.04 1.68 1.78 2wrjX1 LYS 88 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 2wrjX1 LYS 88 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 2wrjX1 ILE 89 H -0.51 0.20 0.10 -0.55 8.25 7.49 2wrjX1 ILE 89 HA -0.03 0.14 0.77 -0.75 4.18 4.31 2wrjX1 ILE 89 HB -0.47 0.02 0.11 -0.04 1.89 1.51 2wrjX1 ILE 89 HG12 -0.11 0.08 -0.05 -0.04 1.49 1.38 2wrjX1 ILE 89 HG13 -0.55 -0.06 -0.06 -0.04 1.21 0.49 2wrjX1 ILE 89 HG23 0.21 -0.02 -0.08 -0.04 0.93 1.00 2wrjX1 ILE 89 HD13 -0.74 0.01 -0.07 -0.04 0.88 0.04 2wrjX1 GLU 90 H 0.04 0.23 0.24 -0.55 8.60 8.56 2wrjX1 GLU 90 HA 0.01 0.14 0.51 -0.75 4.29 4.20 2wrjX1 GLU 90 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2wrjX1 GLU 90 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 2wrjX1 GLU 90 HG2 0.02 0.05 0.13 -0.04 2.34 2.50 2wrjX1 GLU 90 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 2wrjX1 ALA 91 H 0.10 0.08 -0.01 -0.55 8.40 8.02 2wrjX1 ALA 91 HA 0.07 0.07 0.29 -0.75 4.34 4.01 2wrjX1 ALA 91 HB3 0.24 0.02 0.05 -0.04 1.41 1.67 2wrjX1 LEU 92 H 0.04 0.05 -1.02 -0.55 8.37 6.89 2wrjX1 LEU 92 HA 0.00 0.22 0.99 -0.75 4.35 4.81 2wrjX1 LEU 92 HB2 -0.01 0.07 -0.03 -0.04 1.64 1.63 2wrjX1 LEU 92 HB3 -0.35 -0.01 0.03 -0.04 1.64 1.27 2wrjX1 LEU 92 HG 0.23 -0.07 -0.28 -0.04 1.64 1.48 2wrjX1 LEU 92 HD13 0.31 -0.02 -0.06 -0.04 0.93 1.13 2wrjX1 LEU 92 HD23 0.27 0.04 -0.06 -0.04 0.89 1.10 2wrjX1 GLU 93 H -0.09 0.18 0.11 -0.55 8.60 8.25 2wrjX1 GLU 93 HA -0.33 0.02 0.33 -0.75 4.29 3.55 2wrjX1 GLU 93 HB2 -0.05 0.02 0.14 -0.04 2.09 2.16 2wrjX1 GLU 93 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.94 2wrjX1 GLU 93 HG2 -0.01 0.04 0.18 -0.04 2.34 2.50 2wrjX1 GLU 93 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 2wrjX1 GLY 94 H -0.09 -0.03 -0.80 -0.55 8.43 6.97 2wrjX1 GLY 94 HA2 -0.07 -0.09 0.25 -0.51 4.01 3.58 2wrjX1 GLY 94 HA3 -0.05 -0.12 0.10 -0.51 4.01 3.42