============================================================================= 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 -4.450 -68.025 53.882 -99.200 -91.000 TYR 16 0.840 -4.903 -74.190 31.859 -99.200 -91.000 PHE 19 1.000 -1.186 -70.362 34.356 -99.200 -91.000 TYR 24 0.840 0.718 -66.975 37.605 -99.200 -91.000 PHE 26 1.000 -5.066 -66.919 41.358 -99.200 -91.000 TRP 27 1.040 -13.430 -69.954 38.708 -99.200 -91.000 TRP6 27 1.020 -14.690 -68.482 37.359 -99.200 -91.000 HIS 29 0.900 -17.092 -63.426 48.659 -99.200 -91.000 PHE 45 1.000 -1.846 -68.485 45.757 -99.200 -91.000 HIS 56 0.900 -19.355 -58.920 39.471 -99.200 -91.000 TYR 67 0.840 -38.318 -81.167 38.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdjX1 THR 3 HA -0.04 -0.09 0.14 -0.75 4.39 3.65 2wdjX1 THR 3 HB -0.04 -0.08 0.04 -0.04 4.32 4.20 2wdjX1 THR 3 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 2wdjX1 ALA 4 H -0.07 0.09 0.04 -0.55 8.40 7.92 2wdjX1 ALA 4 HA -0.14 0.01 0.41 -0.75 4.34 3.87 2wdjX1 ALA 4 HB3 -0.32 0.09 0.22 -0.04 1.41 1.37 2wdjX1 TYR 5 H -0.10 0.42 -0.19 -0.55 8.29 7.87 2wdjX1 TYR 5 HA 0.02 0.19 0.65 -0.75 4.56 4.67 2wdjX1 TYR 5 HB2 0.00 0.02 0.01 -0.04 3.06 3.06 2wdjX1 TYR 5 HB3 0.02 0.05 0.14 -0.04 2.98 3.15 2wdjX1 TYR 5 HD2 0.02 0.01 0.04 -0.04 7.15 7.18 2wdjX1 TYR 5 HE2 0.00 0.01 0.11 -0.04 6.85 6.93 2wdjX1 ASP 6 H 0.00 -0.06 -0.51 -0.55 8.40 7.28 2wdjX1 ASP 6 HA 0.03 0.26 0.56 -0.75 4.63 4.73 2wdjX1 ASP 6 HB2 -0.05 -0.12 -0.05 -0.04 2.71 2.45 2wdjX1 ASP 6 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 2wdjX1 VAL 7 H 0.01 0.15 -0.38 -0.55 8.24 7.47 2wdjX1 VAL 7 HA 0.05 0.03 0.48 -0.75 4.13 3.94 2wdjX1 VAL 7 HB -0.01 0.16 0.04 -0.04 2.12 2.26 2wdjX1 VAL 7 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2wdjX1 VAL 7 HG23 -0.02 -0.03 -0.01 -0.04 0.95 0.85 2wdjX1 ILE 8 H 0.04 0.18 -0.26 -0.55 8.25 7.67 2wdjX1 ILE 8 HA 0.04 0.06 0.74 -0.75 4.18 4.26 2wdjX1 ILE 8 HB 0.01 0.06 0.05 -0.04 1.89 1.96 2wdjX1 ILE 8 HG12 -0.33 -0.03 -0.19 -0.04 1.49 0.90 2wdjX1 ILE 8 HG13 -0.12 -0.14 -0.24 -0.04 1.21 0.67 2wdjX1 ILE 8 HG23 -0.23 0.01 -0.25 -0.04 0.93 0.42 2wdjX1 ILE 8 HD13 -0.48 0.03 -0.25 -0.04 0.88 0.13 2wdjX1 LEU 9 H 0.16 0.18 0.13 -0.55 8.37 8.29 2wdjX1 LEU 9 HA 0.12 0.03 0.28 -0.75 4.35 4.03 2wdjX1 LEU 9 HB2 0.24 0.03 0.11 -0.04 1.64 1.99 2wdjX1 LEU 9 HB3 0.13 -0.06 -0.04 -0.04 1.64 1.63 2wdjX1 LEU 9 HG 0.16 -0.04 -0.13 -0.04 1.64 1.59 2wdjX1 LEU 9 HD13 0.14 -0.03 -0.29 -0.04 0.93 0.71 2wdjX1 LEU 9 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.82 2wdjX1 ALA 10 H 0.33 0.23 0.18 -0.55 8.40 8.60 2wdjX1 ALA 10 HA 0.23 0.20 0.72 -0.75 4.34 4.75 2wdjX1 ALA 10 HB3 0.29 -0.00 0.06 -0.04 1.41 1.72 2wdjX1 PRO 11 HA 0.11 0.14 1.12 -0.51 4.44 5.30 2wdjX1 PRO 11 HB2 0.06 -0.01 0.07 -0.04 2.28 2.35 2wdjX1 PRO 11 HB3 0.28 0.05 -0.11 -0.04 2.02 2.20 2wdjX1 PRO 11 HG2 0.17 0.02 -0.06 -0.04 2.03 2.12 2wdjX1 PRO 11 HG3 0.20 0.08 -0.04 -0.04 2.03 2.23 2wdjX1 PRO 11 HD2 0.21 0.10 0.17 -0.04 3.68 4.13 2wdjX1 PRO 11 HD3 0.22 0.16 0.09 -0.04 3.65 4.08 2wdjX1 VAL 12 H -0.28 0.45 0.31 -0.55 8.24 8.18 2wdjX1 VAL 12 HA -0.43 -0.01 0.25 -0.75 4.13 3.17 2wdjX1 VAL 12 HB -0.35 -0.13 0.08 -0.04 2.12 1.68 2wdjX1 VAL 12 HG13 -0.24 0.12 0.21 -0.04 0.97 1.01 2wdjX1 VAL 12 HG23 0.20 -0.09 0.08 -0.04 0.95 1.09 2wdjX1 LEU 13 H -0.06 0.07 0.04 -0.55 8.37 7.88 2wdjX1 LEU 13 HA 0.03 -0.00 0.33 -0.75 4.35 3.95 2wdjX1 LEU 13 HB2 0.11 0.24 0.02 -0.04 1.64 1.96 2wdjX1 LEU 13 HB3 0.12 -0.05 0.16 -0.04 1.64 1.83 2wdjX1 LEU 13 HG 0.15 0.00 -0.31 -0.04 1.64 1.44 2wdjX1 LEU 13 HD13 0.16 0.00 -0.01 -0.04 0.93 1.03 2wdjX1 LEU 13 HD23 0.30 -0.01 0.01 -0.04 0.89 1.15 2wdjX1 SER 14 H -1.09 0.20 0.10 -0.55 8.46 7.13 2wdjX1 SER 14 HA -0.19 0.14 0.54 -0.75 4.49 4.22 2wdjX1 SER 14 HB2 -0.15 -0.02 0.06 -0.04 3.95 3.80 2wdjX1 SER 14 HB3 -0.16 0.31 -0.30 -0.04 3.93 3.74 2wdjX1 GLU 15 H -0.14 0.21 0.12 -0.55 8.60 8.25 2wdjX1 GLU 15 HA -0.02 0.11 0.34 -0.75 4.29 3.97 2wdjX1 GLU 15 HB2 -0.04 0.04 0.17 -0.04 2.09 2.22 2wdjX1 GLU 15 HB3 -0.08 -0.08 0.13 -0.04 1.99 1.92 2wdjX1 GLU 15 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 2wdjX1 GLU 15 HG3 -0.03 0.02 -0.10 -0.04 2.34 2.19 2wdjX1 LYS 16 H -0.18 0.08 -0.14 -0.55 8.42 7.64 2wdjX1 LYS 16 HA -0.15 0.08 0.36 -0.75 4.32 3.86 2wdjX1 LYS 16 HB2 -0.12 0.00 0.06 -0.04 1.87 1.76 2wdjX1 LYS 16 HB3 -0.18 -0.03 -0.01 -0.04 1.79 1.52 2wdjX1 LYS 16 HG2 -0.16 0.04 -0.25 -0.04 1.46 1.05 2wdjX1 LYS 16 HG3 -0.11 0.01 -0.03 -0.04 1.46 1.29 2wdjX1 LYS 16 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.52 2wdjX1 LYS 16 HD3 -0.11 0.01 -0.09 -0.04 1.68 1.45 2wdjX1 LYS 16 HE2 -0.09 0.02 -0.10 -0.04 2.99 2.78 2wdjX1 LYS 16 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.82 2wdjX1 ALA 17 H -0.38 0.04 -0.26 -0.55 8.40 7.25 2wdjX1 ALA 17 HA -0.38 0.03 0.31 -0.75 4.34 3.54 2wdjX1 ALA 17 HB3 -0.60 0.01 0.05 -0.04 1.41 0.83 2wdjX1 TYR 18 H -0.83 0.36 -0.14 -0.55 8.29 7.13 2wdjX1 TYR 18 HA -1.76 0.07 0.45 -0.75 4.56 2.56 2wdjX1 TYR 18 HB2 -0.23 0.09 0.09 -0.04 3.06 2.97 2wdjX1 TYR 18 HB3 -0.22 0.05 0.05 -0.04 2.98 2.81 2wdjX1 TYR 18 HD2 -0.22 0.02 -0.02 -0.04 7.15 6.89 2wdjX1 TYR 18 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.75 2wdjX1 ALA 19 H -0.19 0.35 -0.08 -0.55 8.40 7.94 2wdjX1 ALA 19 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 2wdjX1 ALA 19 HB3 -0.10 0.02 0.13 -0.04 1.41 1.42 2wdjX1 GLY 20 H -0.33 0.41 -0.55 -0.55 8.43 7.42 2wdjX1 GLY 20 HA2 -0.11 -0.05 0.60 -0.51 4.01 3.95 2wdjX1 GLY 20 HA3 -0.18 0.05 0.32 -0.51 4.01 3.69 2wdjX1 PHE 21 H -0.27 0.63 -0.02 -0.55 8.34 8.13 2wdjX1 PHE 21 HA -0.56 0.03 0.35 -0.75 4.62 3.69 2wdjX1 PHE 21 HB2 -0.09 0.09 0.13 -0.04 3.15 3.24 2wdjX1 PHE 21 HB3 -0.13 -0.04 0.04 -0.04 3.06 2.89 2wdjX1 PHE 21 HD2 -0.35 0.08 -0.01 -0.04 7.28 6.97 2wdjX1 PHE 21 HE2 -0.02 -0.07 0.06 -0.04 7.38 7.30 2wdjX1 PHE 21 HZ 0.11 -0.13 0.02 -0.04 7.32 7.28 2wdjX1 ALA 22 H 0.00 0.11 -0.53 -0.55 8.40 7.44 2wdjX1 ALA 22 HA 0.03 -0.01 0.40 -0.75 4.34 4.00 2wdjX1 ALA 22 HB3 -0.00 -0.05 0.12 -0.04 1.41 1.43 2wdjX1 GLU 23 H -0.02 0.03 0.02 -0.55 8.60 8.08 2wdjX1 GLU 23 HA 0.01 0.04 0.44 -0.75 4.29 4.03 2wdjX1 GLU 23 HB2 -0.01 0.03 0.04 -0.04 2.09 2.10 2wdjX1 GLU 23 HB3 0.01 -0.10 0.13 -0.04 1.99 1.99 2wdjX1 GLU 23 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 2wdjX1 GLU 23 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2wdjX1 GLY 24 H 0.04 0.05 0.08 -0.55 8.43 8.06 2wdjX1 GLY 24 HA2 0.17 0.21 0.35 -0.51 4.01 4.23 2wdjX1 GLY 24 HA3 0.12 0.05 0.42 -0.51 4.01 4.09 2wdjX1 LYS 25 H -0.06 0.69 -0.84 -0.55 8.42 7.66 2wdjX1 LYS 25 HA 0.07 0.35 0.94 -0.75 4.32 4.93 2wdjX1 LYS 25 HB2 -0.07 0.15 0.11 -0.04 1.87 2.01 2wdjX1 LYS 25 HB3 -0.05 -0.08 -0.12 -0.04 1.79 1.50 2wdjX1 LYS 25 HG2 0.01 0.01 -0.26 -0.04 1.46 1.18 2wdjX1 LYS 25 HG3 -0.00 -0.12 -0.27 -0.04 1.46 1.03 2wdjX1 LYS 25 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 2wdjX1 LYS 25 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2wdjX1 LYS 25 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.80 2wdjX1 LYS 25 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.80 2wdjX1 TYR 26 H 0.27 0.58 0.26 -0.55 8.29 8.84 2wdjX1 TYR 26 HA 0.16 0.19 0.84 -0.75 4.56 5.00 2wdjX1 TYR 26 HB2 0.10 -0.06 0.05 -0.04 3.06 3.11 2wdjX1 TYR 26 HB3 -0.29 -0.02 -0.04 -0.04 2.98 2.59 2wdjX1 TYR 26 HD2 -0.10 0.04 -0.14 -0.04 7.15 6.91 2wdjX1 TYR 26 HE2 -0.26 0.06 -0.08 -0.04 6.85 6.53 2wdjX1 THR 27 H -0.19 0.17 0.17 -0.55 8.28 7.88 2wdjX1 THR 27 HA -0.10 0.22 1.29 -0.75 4.39 5.04 2wdjX1 THR 27 HB -0.24 0.12 -0.04 -0.04 4.32 4.11 2wdjX1 THR 27 HG23 -0.18 0.01 -0.16 -0.04 1.22 0.85 2wdjX1 PHE 28 H 0.07 0.69 0.34 -0.55 8.34 8.89 2wdjX1 PHE 28 HA -0.11 0.10 1.14 -0.75 4.62 5.00 2wdjX1 PHE 28 HB2 -0.02 -0.12 -0.12 -0.04 3.15 2.84 2wdjX1 PHE 28 HB3 0.03 0.29 -0.06 -0.04 3.06 3.28 2wdjX1 PHE 28 HD2 -0.01 0.07 -0.17 -0.04 7.28 7.12 2wdjX1 PHE 28 HE2 -0.07 0.01 -0.16 -0.04 7.38 7.12 2wdjX1 PHE 28 HZ -0.35 -0.02 -0.14 -0.04 7.32 6.78 2wdjX1 TRP 29 H 0.24 0.34 -0.07 -0.55 7.97 7.93 2wdjX1 TRP 29 HA 0.05 0.09 0.65 -0.75 4.62 4.66 2wdjX1 TRP 29 HB2 0.09 -0.15 0.11 -0.04 3.23 3.24 2wdjX1 TRP 29 HB3 0.06 0.04 0.03 -0.04 3.23 3.32 2wdjX1 TRP 29 HD1 0.05 0.01 -0.09 -0.04 7.22 7.15 2wdjX1 TRP 29 HE1 0.01 0.07 -0.02 -0.04 10.20 10.21 2wdjX1 TRP 29 HE3 0.01 0.15 -0.12 -0.04 7.59 7.59 2wdjX1 TRP 29 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 2wdjX1 TRP 29 HZ3 -0.01 -0.04 -0.30 -0.04 7.13 6.74 2wdjX1 TRP 29 HH2 -0.01 -0.03 -0.11 -0.04 7.19 7.00 2wdjX1 VAL 30 H 0.28 0.39 0.34 -0.55 8.24 8.69 2wdjX1 VAL 30 HA 0.16 0.09 1.01 -0.75 4.13 4.65 2wdjX1 VAL 30 HB 0.08 -0.00 0.07 -0.04 2.12 2.23 2wdjX1 VAL 30 HG13 0.09 0.02 -0.20 -0.04 0.97 0.85 2wdjX1 VAL 30 HG23 0.07 -0.00 -0.33 -0.04 0.95 0.64 2wdjX1 HIS 31 H 0.18 0.53 0.31 -0.55 8.41 8.89 2wdjX1 HIS 31 HA 0.04 0.14 0.54 -0.75 4.63 4.60 2wdjX1 HIS 31 HB2 0.03 0.26 0.21 -0.04 3.26 3.73 2wdjX1 HIS 31 HB3 0.02 -0.14 0.19 -0.04 3.20 3.23 2wdjX1 HIS 31 HD2 0.02 -0.01 -0.17 -0.04 6.97 6.76 2wdjX1 HIS 31 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 2wdjX1 PRO 32 HA -0.16 0.02 0.32 -0.51 4.44 4.12 2wdjX1 PRO 32 HB2 -0.06 0.03 -0.05 -0.04 2.28 2.16 2wdjX1 PRO 32 HB3 -0.07 0.01 0.06 -0.04 2.02 1.98 2wdjX1 PRO 32 HG2 -0.42 -0.02 0.03 -0.04 2.03 1.58 2wdjX1 PRO 32 HG3 -0.10 0.11 0.09 -0.04 2.03 2.09 2wdjX1 PRO 32 HD2 -0.18 0.06 0.25 -0.04 3.68 3.77 2wdjX1 PRO 32 HD3 -0.01 0.23 0.32 -0.04 3.65 4.15 2wdjX1 LYS 33 H -0.79 0.04 -0.47 -0.55 8.42 6.64 2wdjX1 LYS 33 HA -0.05 0.16 0.66 -0.75 4.32 4.33 2wdjX1 LYS 33 HB2 -0.17 -0.02 -0.04 -0.04 1.87 1.59 2wdjX1 LYS 33 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 2wdjX1 LYS 33 HG2 -0.23 -0.05 -0.10 -0.04 1.46 1.03 2wdjX1 LYS 33 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.40 2wdjX1 LYS 33 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2wdjX1 LYS 33 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.62 2wdjX1 LYS 33 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2wdjX1 LYS 33 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2wdjX1 ALA 34 H -0.05 0.70 -0.22 -0.55 8.40 8.27 2wdjX1 ALA 34 HA 0.08 -0.03 0.32 -0.75 4.34 3.95 2wdjX1 ALA 34 HB3 0.05 -0.04 0.02 -0.04 1.41 1.41 2wdjX1 THR 35 H 0.02 0.05 0.16 -0.55 8.28 7.97 2wdjX1 THR 35 HA 0.02 0.34 0.85 -0.75 4.39 4.85 2wdjX1 THR 35 HB 0.01 -0.43 0.11 -0.04 4.32 3.98 2wdjX1 THR 35 HG23 0.01 -0.06 0.08 -0.04 1.22 1.21 2wdjX1 LYS 36 H 0.01 0.27 0.11 -0.55 8.42 8.25 2wdjX1 LYS 36 HA 0.01 0.10 0.28 -0.75 4.32 3.95 2wdjX1 LYS 36 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2wdjX1 LYS 36 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 2wdjX1 LYS 36 HG2 0.02 -0.04 0.03 -0.04 1.46 1.42 2wdjX1 LYS 36 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 2wdjX1 LYS 36 HD2 0.01 0.24 -0.00 -0.04 1.69 1.90 2wdjX1 LYS 36 HD3 0.01 -0.11 -0.22 -0.04 1.68 1.32 2wdjX1 LYS 36 HE2 0.01 -0.09 0.21 -0.04 2.99 3.08 2wdjX1 LYS 36 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 2wdjX1 THR 37 H 0.01 0.06 -0.24 -0.55 8.28 7.56 2wdjX1 THR 37 HA -0.00 0.17 0.51 -0.75 4.39 4.31 2wdjX1 THR 37 HB 0.00 -0.02 0.02 -0.04 4.32 4.29 2wdjX1 THR 37 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2wdjX1 GLU 38 H 0.00 -0.03 -0.17 -0.55 8.60 7.86 2wdjX1 GLU 38 HA -0.01 0.10 0.42 -0.75 4.29 4.05 2wdjX1 GLU 38 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2wdjX1 GLU 38 HB3 0.02 -0.24 0.14 -0.04 1.99 1.87 2wdjX1 GLU 38 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 2wdjX1 GLU 38 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2wdjX1 ILE 39 H -0.00 0.71 -0.25 -0.55 8.25 8.15 2wdjX1 ILE 39 HA -0.03 0.02 0.25 -0.75 4.18 3.66 2wdjX1 ILE 39 HB -0.01 0.14 0.11 -0.04 1.89 2.09 2wdjX1 ILE 39 HG12 0.01 0.13 -0.12 -0.04 1.49 1.46 2wdjX1 ILE 39 HG13 0.01 -0.04 -0.22 -0.04 1.21 0.92 2wdjX1 ILE 39 HG23 -0.03 -0.00 -0.26 -0.04 0.93 0.60 2wdjX1 ILE 39 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 2wdjX1 LYS 40 H -0.02 0.49 -0.06 -0.55 8.42 8.27 2wdjX1 LYS 40 HA -0.04 -0.03 0.28 -0.75 4.32 3.78 2wdjX1 LYS 40 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.87 2wdjX1 LYS 40 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 2wdjX1 LYS 40 HG2 -0.01 0.04 -0.29 -0.04 1.46 1.15 2wdjX1 LYS 40 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.29 2wdjX1 LYS 40 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.55 2wdjX1 LYS 40 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2wdjX1 LYS 40 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2wdjX1 LYS 40 HE3 -0.00 0.07 -0.00 -0.04 2.99 3.01 2wdjX1 ASN 41 H -0.03 0.41 -0.27 -0.55 8.53 8.09 2wdjX1 ASN 41 HA -0.03 -0.03 0.40 -0.75 4.76 4.35 2wdjX1 ASN 41 HB2 -0.03 0.07 0.18 -0.04 2.88 3.06 2wdjX1 ASN 41 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.73 2wdjX1 ASN 41 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 2wdjX1 ASN 41 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 2wdjX1 ALA 42 H -0.05 0.43 0.03 -0.55 8.40 8.27 2wdjX1 ALA 42 HA -0.08 -0.01 0.27 -0.75 4.34 3.77 2wdjX1 ALA 42 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.44 2wdjX1 VAL 43 H -0.10 0.54 -0.44 -0.55 8.24 7.69 2wdjX1 VAL 43 HA -0.33 -0.01 0.28 -0.75 4.13 3.31 2wdjX1 VAL 43 HB -0.11 0.15 0.11 -0.04 2.12 2.23 2wdjX1 VAL 43 HG13 -0.25 -0.03 -0.25 -0.04 0.97 0.40 2wdjX1 VAL 43 HG23 -0.28 0.02 -0.21 -0.04 0.95 0.43 2wdjX1 GLU 44 H -0.04 0.56 0.11 -0.55 8.60 8.68 2wdjX1 GLU 44 HA 0.02 -0.11 0.48 -0.75 4.29 3.92 2wdjX1 GLU 44 HB2 -0.01 0.01 0.29 -0.04 2.09 2.34 2wdjX1 GLU 44 HB3 0.01 -0.04 0.15 -0.04 1.99 2.06 2wdjX1 GLU 44 HG2 -0.01 0.07 0.22 -0.04 2.34 2.59 2wdjX1 GLU 44 HG3 -0.02 0.21 0.15 -0.04 2.34 2.65 2wdjX1 THR 45 H -0.00 0.51 0.02 -0.55 8.28 8.26 2wdjX1 THR 45 HA 0.03 -0.02 0.33 -0.75 4.39 3.98 2wdjX1 THR 45 HB -0.03 -0.03 0.17 -0.04 4.32 4.38 2wdjX1 THR 45 HG23 -0.02 0.00 0.04 -0.04 1.22 1.20 2wdjX1 ALA 46 H 0.15 0.55 -0.09 -0.55 8.40 8.46 2wdjX1 ALA 46 HA 0.28 0.03 0.64 -0.75 4.34 4.54 2wdjX1 ALA 46 HB3 0.43 0.03 -0.00 -0.04 1.41 1.83 2wdjX1 PHE 47 H 0.39 0.70 0.35 -0.55 8.34 9.22 2wdjX1 PHE 47 HA -0.03 0.12 0.82 -0.75 4.62 4.77 2wdjX1 PHE 47 HB2 -0.07 0.07 0.02 -0.04 3.15 3.13 2wdjX1 PHE 47 HB3 -0.07 -0.11 0.13 -0.04 3.06 2.97 2wdjX1 PHE 47 HD2 -0.04 -0.06 -0.06 -0.04 7.28 7.09 2wdjX1 PHE 47 HE2 0.06 0.00 -0.09 -0.04 7.38 7.31 2wdjX1 PHE 47 HZ 0.02 0.06 -0.10 -0.04 7.32 7.25 2wdjX1 LYS 48 H 0.11 0.10 0.12 -0.55 8.42 8.19 2wdjX1 LYS 48 HA 0.04 0.06 0.42 -0.75 4.32 4.10 2wdjX1 LYS 48 HB2 0.01 0.03 -0.13 -0.04 1.87 1.75 2wdjX1 LYS 48 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 2wdjX1 LYS 48 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 2wdjX1 LYS 48 HG3 0.04 0.01 -0.09 -0.04 1.46 1.37 2wdjX1 LYS 48 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.58 2wdjX1 LYS 48 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 2wdjX1 LYS 48 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2wdjX1 LYS 48 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.90 2wdjX1 VAL 49 H 0.04 0.18 0.10 -0.55 8.24 8.01 2wdjX1 VAL 49 HA 0.02 0.16 0.72 -0.75 4.13 4.28 2wdjX1 VAL 49 HB 0.00 -0.06 -0.08 -0.04 2.12 1.94 2wdjX1 VAL 49 HG13 0.00 0.06 -0.06 -0.04 0.97 0.94 2wdjX1 VAL 49 HG23 0.02 0.00 -0.39 -0.04 0.95 0.54 2wdjX1 LYS 50 H 0.01 0.20 0.15 -0.55 8.42 8.23 2wdjX1 LYS 50 HA 0.01 0.16 0.92 -0.75 4.32 4.65 2wdjX1 LYS 50 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 2wdjX1 LYS 50 HB3 0.02 -0.03 0.21 -0.04 1.79 1.94 2wdjX1 LYS 50 HG2 0.01 0.02 -0.27 -0.04 1.46 1.19 2wdjX1 LYS 50 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 2wdjX1 LYS 50 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2wdjX1 LYS 50 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2wdjX1 LYS 50 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2wdjX1 LYS 50 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2wdjX1 VAL 51 H 0.00 0.19 0.18 -0.55 8.24 8.06 2wdjX1 VAL 51 HA 0.02 0.27 0.82 -0.75 4.13 4.49 2wdjX1 VAL 51 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 2wdjX1 VAL 51 HG13 0.02 -0.04 -0.06 -0.04 0.97 0.85 2wdjX1 VAL 51 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 2wdjX1 VAL 52 H 0.03 0.85 0.41 -0.55 8.24 8.98 2wdjX1 VAL 52 HA 0.01 0.19 1.00 -0.75 4.13 4.58 2wdjX1 VAL 52 HB 0.02 0.01 -0.06 -0.04 2.12 2.05 2wdjX1 VAL 52 HG13 0.01 -0.01 0.06 -0.04 0.97 1.00 2wdjX1 VAL 52 HG23 0.02 0.05 -0.21 -0.04 0.95 0.77 2wdjX1 LYS 53 H 0.03 0.21 0.29 -0.55 8.42 8.40 2wdjX1 LYS 53 HA 0.01 0.13 0.62 -0.75 4.32 4.32 2wdjX1 LYS 53 HB2 0.01 0.11 -0.02 -0.04 1.87 1.93 2wdjX1 LYS 53 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 2wdjX1 LYS 53 HG2 0.02 0.00 -0.38 -0.04 1.46 1.05 2wdjX1 LYS 53 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.43 2wdjX1 LYS 53 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2wdjX1 LYS 53 HD3 0.01 0.01 -0.12 -0.04 1.68 1.53 2wdjX1 LYS 53 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2wdjX1 LYS 53 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2wdjX1 VAL 54 H 0.01 0.27 0.14 -0.55 8.24 8.11 2wdjX1 VAL 54 HA 0.03 0.26 0.98 -0.75 4.13 4.64 2wdjX1 VAL 54 HB 0.01 -0.05 0.08 -0.04 2.12 2.11 2wdjX1 VAL 54 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 2wdjX1 VAL 54 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 2wdjX1 ASN 55 H 0.02 0.58 0.25 -0.55 8.53 8.83 2wdjX1 ASN 55 HA 0.01 0.14 1.00 -0.75 4.76 5.16 2wdjX1 ASN 55 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 2wdjX1 ASN 55 HB3 -0.00 0.07 0.05 -0.04 2.79 2.87 2wdjX1 ASN 55 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 2wdjX1 ASN 55 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2wdjX1 THR 56 H 0.01 0.19 0.20 -0.55 8.28 8.14 2wdjX1 THR 56 HA -0.00 0.34 1.08 -0.75 4.39 5.05 2wdjX1 THR 56 HB -0.02 0.01 -0.04 -0.04 4.32 4.23 2wdjX1 THR 56 HG23 0.01 -0.02 -0.36 -0.04 1.22 0.80 2wdjX1 LEU 57 H -0.02 0.32 0.16 -0.55 8.37 8.28 2wdjX1 LEU 57 HA 0.09 -0.03 0.45 -0.75 4.35 4.11 2wdjX1 LEU 57 HB2 0.05 0.02 0.12 -0.04 1.64 1.80 2wdjX1 LEU 57 HB3 0.03 0.22 0.12 -0.04 1.64 1.96 2wdjX1 LEU 57 HG 0.00 -0.02 -0.11 -0.04 1.64 1.46 2wdjX1 LEU 57 HD13 -0.03 0.07 -0.20 -0.04 0.93 0.73 2wdjX1 LEU 57 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.70 2wdjX1 HIS 58 H 0.29 0.09 0.17 -0.55 8.41 8.41 2wdjX1 HIS 58 HA 0.08 0.14 0.81 -0.75 4.63 4.90 2wdjX1 HIS 58 HB2 0.03 -0.04 0.11 -0.04 3.26 3.32 2wdjX1 HIS 58 HB3 0.03 0.02 0.05 -0.04 3.20 3.26 2wdjX1 HIS 58 HD2 0.02 -0.07 0.04 -0.04 6.97 6.91 2wdjX1 HIS 58 HE1 -0.02 0.09 -0.01 -0.04 7.75 7.77 2wdjX1 VAL 59 H 0.13 0.96 0.40 -0.55 8.24 9.18 2wdjX1 VAL 59 HA 0.12 0.12 0.90 -0.75 4.13 4.52 2wdjX1 VAL 59 HB 0.24 -0.04 0.06 -0.04 2.12 2.33 2wdjX1 VAL 59 HG13 0.17 -0.00 -0.18 -0.04 0.97 0.91 2wdjX1 VAL 59 HG23 0.29 0.01 -0.22 -0.04 0.95 0.98 2wdjX1 ARG 60 H 0.07 0.15 0.04 -0.55 8.46 8.17 2wdjX1 ARG 60 HA 0.03 -0.02 0.46 -0.75 4.34 4.06 2wdjX1 ARG 60 HB2 0.04 -0.02 0.10 -0.04 1.90 1.97 2wdjX1 ARG 60 HB3 0.03 0.01 0.06 -0.04 1.80 1.85 2wdjX1 ARG 60 HG2 0.01 0.12 -0.12 -0.04 1.67 1.64 2wdjX1 ARG 60 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 2wdjX1 ARG 60 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2wdjX1 ARG 60 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 2wdjX1 GLY 61 H 0.00 0.03 0.20 -0.55 8.43 8.12 2wdjX1 GLY 61 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.87 2wdjX1 GLY 61 HA3 -0.03 0.51 0.21 -0.51 4.01 4.19 2wdjX1 LYS 62 H -0.00 0.10 0.20 -0.55 8.42 8.16 2wdjX1 LYS 62 HA 0.01 0.02 0.39 -0.75 4.32 3.98 2wdjX1 LYS 62 HB2 0.00 -0.05 0.02 -0.04 1.87 1.80 2wdjX1 LYS 62 HB3 0.01 0.08 -0.00 -0.04 1.79 1.83 2wdjX1 LYS 62 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 2wdjX1 LYS 62 HG3 0.01 0.03 0.12 -0.04 1.46 1.58 2wdjX1 LYS 62 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2wdjX1 LYS 62 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2wdjX1 LYS 62 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2wdjX1 LYS 62 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2wdjX1 LYS 63 H 0.00 0.10 0.23 -0.55 8.42 8.20 2wdjX1 LYS 63 HA 0.00 -0.00 0.99 -0.75 4.32 4.56 2wdjX1 LYS 63 HB2 0.01 0.28 0.20 -0.04 1.87 2.31 2wdjX1 LYS 63 HB3 0.00 -0.05 0.15 -0.04 1.79 1.85 2wdjX1 LYS 63 HG2 0.00 -0.06 0.14 -0.04 1.46 1.51 2wdjX1 LYS 63 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 2wdjX1 LYS 63 HD2 0.00 -0.05 -0.00 -0.04 1.69 1.61 2wdjX1 LYS 63 HD3 0.00 0.05 -0.04 -0.04 1.68 1.66 2wdjX1 LYS 63 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2wdjX1 LYS 63 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2wdjX1 LYS 64 H 0.01 0.20 0.10 -0.55 8.42 8.17 2wdjX1 LYS 64 HA 0.01 0.17 0.79 -0.75 4.32 4.53 2wdjX1 LYS 64 HB2 0.00 0.00 -0.09 -0.04 1.87 1.75 2wdjX1 LYS 64 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 2wdjX1 LYS 64 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2wdjX1 LYS 64 HG3 0.00 0.02 -0.32 -0.04 1.46 1.12 2wdjX1 LYS 64 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 2wdjX1 LYS 64 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 2wdjX1 LYS 64 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 2wdjX1 LYS 64 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2wdjX1 ARG 65 H 0.01 0.24 0.13 -0.55 8.46 8.29 2wdjX1 ARG 65 HA 0.03 0.11 0.74 -0.75 4.34 4.48 2wdjX1 ARG 65 HB2 0.02 0.03 -0.11 -0.04 1.90 1.79 2wdjX1 ARG 65 HB3 0.01 -0.06 -0.09 -0.04 1.80 1.62 2wdjX1 ARG 65 HG2 0.02 -0.11 -0.55 -0.04 1.67 0.99 2wdjX1 ARG 65 HG3 0.03 0.14 -0.57 -0.04 1.67 1.23 2wdjX1 ARG 65 HD2 -0.01 0.19 -0.13 -0.04 3.22 3.23 2wdjX1 ARG 65 HD3 -0.00 -0.06 -0.17 -0.04 3.22 2.94 2wdjX1 LEU 66 H 0.07 0.58 0.12 -0.55 8.37 8.60 2wdjX1 LEU 66 HA 0.04 0.13 0.94 -0.75 4.35 4.71 2wdjX1 LEU 66 HB2 0.03 -0.00 -0.03 -0.04 1.64 1.60 2wdjX1 LEU 66 HB3 0.07 0.00 0.19 -0.04 1.64 1.86 2wdjX1 LEU 66 HG 0.03 0.01 0.03 -0.04 1.64 1.67 2wdjX1 LEU 66 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2wdjX1 LEU 66 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.66 2wdjX1 GLY 67 H 0.04 0.18 0.03 -0.55 8.43 8.13 2wdjX1 GLY 67 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2wdjX1 GLY 67 HA3 0.08 0.02 0.56 -0.51 4.01 4.17 2wdjX1 ARG 68 H -0.05 0.12 0.20 -0.55 8.46 8.18 2wdjX1 ARG 68 HA -0.11 0.14 0.53 -0.75 4.34 4.15 2wdjX1 ARG 68 HB2 -0.23 0.02 0.11 -0.04 1.90 1.75 2wdjX1 ARG 68 HB3 -0.16 -0.02 0.10 -0.04 1.80 1.67 2wdjX1 ARG 68 HG2 -0.38 -0.01 0.04 -0.04 1.67 1.29 2wdjX1 ARG 68 HG3 -1.07 -0.03 0.06 -0.04 1.67 0.59 2wdjX1 ARG 68 HD2 -1.12 -0.00 -0.07 -0.04 3.22 1.99 2wdjX1 ARG 68 HD3 -0.70 0.01 -0.30 -0.04 3.22 2.19 2wdjX1 TYR 69 H 0.07 0.20 -0.11 -0.55 8.29 7.89 2wdjX1 TYR 69 HA -0.00 0.07 0.63 -0.75 4.56 4.50 2wdjX1 TYR 69 HB2 -0.00 0.06 0.16 -0.04 3.06 3.24 2wdjX1 TYR 69 HB3 -0.00 0.04 0.00 -0.04 2.98 2.98 2wdjX1 TYR 69 HD2 -0.00 0.08 0.09 -0.04 7.15 7.28 2wdjX1 TYR 69 HE2 -0.00 -0.00 0.02 -0.04 6.85 6.83 2wdjX1 LEU 70 H 0.05 0.17 0.22 -0.55 8.37 8.27 2wdjX1 LEU 70 HA 0.04 0.11 0.83 -0.75 4.35 4.57 2wdjX1 LEU 70 HB2 0.00 0.04 0.02 -0.04 1.64 1.66 2wdjX1 LEU 70 HB3 0.01 -0.04 0.08 -0.04 1.64 1.65 2wdjX1 LEU 70 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2wdjX1 LEU 70 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2wdjX1 LEU 70 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2wdjX1 GLY 71 H 0.02 0.69 0.37 -0.55 8.43 8.96 2wdjX1 GLY 71 HA2 0.02 0.09 0.64 -0.51 4.01 4.26 2wdjX1 GLY 71 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2wdjX1 LYS 72 H 0.00 0.21 0.20 -0.55 8.42 8.28 2wdjX1 LYS 72 HA 0.00 0.10 1.01 -0.75 4.32 4.68 2wdjX1 LYS 72 HB2 -0.00 -0.06 -0.02 -0.04 1.87 1.75 2wdjX1 LYS 72 HB3 -0.00 0.16 -0.03 -0.04 1.79 1.88 2wdjX1 LYS 72 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 2wdjX1 LYS 72 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 2wdjX1 LYS 72 HD2 0.01 -0.05 -0.95 -0.04 1.69 0.65 2wdjX1 LYS 72 HD3 0.00 -0.02 -0.16 -0.04 1.68 1.47 2wdjX1 LYS 72 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.87 2wdjX1 LYS 72 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2wdjX1 ARG 73 H -0.01 0.45 -0.01 -0.55 8.46 8.33 2wdjX1 ARG 73 HA -0.03 0.15 0.87 -0.75 4.34 4.58 2wdjX1 ARG 73 HB2 -0.03 0.05 0.07 -0.04 1.90 1.96 2wdjX1 ARG 73 HB3 -0.05 0.05 0.02 -0.04 1.80 1.78 2wdjX1 ARG 73 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.58 2wdjX1 ARG 73 HG3 -0.01 -0.06 -0.16 -0.04 1.67 1.40 2wdjX1 ARG 73 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 2wdjX1 ARG 73 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2wdjX1 PRO 74 HA -0.03 -0.05 0.42 -0.51 4.44 4.27 2wdjX1 PRO 74 HB2 -0.08 0.12 -0.01 -0.04 2.28 2.27 2wdjX1 PRO 74 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.07 2wdjX1 PRO 74 HG2 -0.11 0.03 0.05 -0.04 2.03 1.96 2wdjX1 PRO 74 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 2wdjX1 PRO 74 HD2 -0.05 0.07 0.24 -0.04 3.68 3.90 2wdjX1 PRO 74 HD3 -0.04 0.14 0.20 -0.04 3.65 3.91 2wdjX1 ASP 75 H -0.02 0.05 0.24 -0.55 8.40 8.12 2wdjX1 ASP 75 HA -0.03 0.17 0.82 -0.75 4.63 4.83 2wdjX1 ASP 75 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 2wdjX1 ASP 75 HB3 0.05 0.02 0.07 -0.04 2.70 2.79 2wdjX1 ARG 76 H -0.01 0.61 0.38 -0.55 8.46 8.88 2wdjX1 ARG 76 HA -0.05 0.19 0.95 -0.75 4.34 4.67 2wdjX1 ARG 76 HB2 -0.29 -0.03 -0.05 -0.04 1.90 1.49 2wdjX1 ARG 76 HB3 -0.18 0.04 0.09 -0.04 1.80 1.71 2wdjX1 ARG 76 HG2 -0.62 -0.01 -0.11 -0.04 1.67 0.88 2wdjX1 ARG 76 HG3 -0.24 0.10 -0.66 -0.04 1.67 0.84 2wdjX1 ARG 76 HD2 -0.28 0.26 -0.13 -0.04 3.22 3.03 2wdjX1 ARG 76 HD3 -0.24 -0.00 0.00 -0.04 3.22 2.94 2wdjX1 LYS 77 H 0.07 0.41 0.23 -0.55 8.42 8.57 2wdjX1 LYS 77 HA -0.09 0.14 0.91 -0.75 4.32 4.52 2wdjX1 LYS 77 HB2 -0.36 -0.01 -0.00 -0.04 1.87 1.46 2wdjX1 LYS 77 HB3 -0.08 0.04 -0.13 -0.04 1.79 1.58 2wdjX1 LYS 77 HG2 -0.10 -0.03 -0.35 -0.04 1.46 0.93 2wdjX1 LYS 77 HG3 -0.42 -0.08 -0.21 -0.04 1.46 0.71 2wdjX1 LYS 77 HD2 -0.36 0.26 0.01 -0.04 1.69 1.56 2wdjX1 LYS 77 HD3 -0.12 0.01 -0.24 -0.04 1.68 1.29 2wdjX1 LYS 77 HE2 -0.05 -0.11 -0.27 -0.04 2.99 2.52 2wdjX1 LYS 77 HE3 -0.10 -0.09 -0.16 -0.04 2.99 2.60 2wdjX1 LYS 78 H 0.07 0.72 0.25 -0.55 8.42 8.91 2wdjX1 LYS 78 HA 0.15 0.15 1.10 -0.75 4.32 4.96 2wdjX1 LYS 78 HB2 -0.53 0.06 -0.10 -0.04 1.87 1.25 2wdjX1 LYS 78 HB3 -0.04 -0.04 -0.18 -0.04 1.79 1.49 2wdjX1 LYS 78 HG2 -0.01 0.08 -0.03 -0.04 1.46 1.45 2wdjX1 LYS 78 HG3 -0.16 -0.02 -0.27 -0.04 1.46 0.96 2wdjX1 LYS 78 HD2 -0.68 0.01 -0.19 -0.04 1.69 0.79 2wdjX1 LYS 78 HD3 -0.49 0.00 -0.15 -0.04 1.68 1.00 2wdjX1 LYS 78 HE2 -0.06 0.02 -0.13 -0.04 2.99 2.77 2wdjX1 LYS 78 HE3 -0.17 -0.02 -0.17 -0.04 2.99 2.59 2wdjX1 ALA 79 H 0.03 0.63 0.33 -0.55 8.40 8.85 2wdjX1 ALA 79 HA -0.00 0.31 1.12 -0.75 4.34 5.01 2wdjX1 ALA 79 HB3 0.05 -0.03 -0.05 -0.04 1.41 1.34 2wdjX1 ILE 80 H 0.01 0.62 0.26 -0.55 8.25 8.59 2wdjX1 ILE 80 HA 0.02 0.23 0.91 -0.75 4.18 4.59 2wdjX1 ILE 80 HB -0.09 -0.00 -0.12 -0.04 1.89 1.64 2wdjX1 ILE 80 HG12 0.00 0.14 -0.38 -0.04 1.49 1.21 2wdjX1 ILE 80 HG13 -0.06 0.01 -0.21 -0.04 1.21 0.91 2wdjX1 ILE 80 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.62 2wdjX1 ILE 80 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.70 2wdjX1 VAL 81 H 0.18 0.54 0.26 -0.55 8.24 8.67 2wdjX1 VAL 81 HA 0.06 0.14 1.04 -0.75 4.13 4.62 2wdjX1 VAL 81 HB 0.07 -0.01 -0.03 -0.04 2.12 2.11 2wdjX1 VAL 81 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.85 2wdjX1 VAL 81 HG23 0.27 0.01 0.01 -0.04 0.95 1.20 2wdjX1 GLN 82 H 0.06 0.49 0.38 -0.55 8.47 8.85 2wdjX1 GLN 82 HA 0.11 0.67 1.02 -0.75 4.36 5.41 2wdjX1 GLN 82 HB2 0.04 0.02 -0.07 -0.04 2.15 2.09 2wdjX1 GLN 82 HB3 0.04 -0.24 0.27 -0.04 2.02 2.05 2wdjX1 GLN 82 HG2 0.03 -0.08 -0.12 -0.04 2.40 2.20 2wdjX1 GLN 82 HG3 0.05 0.21 -0.35 -0.04 2.39 2.26 2wdjX1 GLN 82 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 2wdjX1 GLN 82 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.60 2wdjX1 VAL 83 H 0.16 0.52 0.25 -0.55 8.24 8.62 2wdjX1 VAL 83 HA 0.05 0.15 0.67 -0.75 4.13 4.24 2wdjX1 VAL 83 HB 0.06 0.05 -0.10 -0.04 2.12 2.09 2wdjX1 VAL 83 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.71 2wdjX1 VAL 83 HG23 0.24 0.05 0.00 -0.04 0.95 1.20 2wdjX1 ALA 84 H 0.03 0.89 0.37 -0.55 8.40 9.14 2wdjX1 ALA 84 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 2wdjX1 ALA 84 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 2wdjX1 PRO 85 HA 0.03 0.04 0.44 -0.51 4.44 4.45 2wdjX1 PRO 85 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2wdjX1 PRO 85 HB3 0.02 0.01 0.16 -0.04 2.02 2.16 2wdjX1 PRO 85 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 2wdjX1 PRO 85 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 2wdjX1 PRO 85 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 2wdjX1 PRO 85 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 2wdjX1 GLY 86 H 0.03 0.12 0.15 -0.55 8.43 8.20 2wdjX1 GLY 86 HA2 0.03 -0.02 0.44 -0.51 4.01 3.95 2wdjX1 GLY 86 HA3 0.02 0.05 0.53 -0.51 4.01 4.10 2wdjX1 GLN 87 H 0.04 0.46 -0.44 -0.55 8.47 7.98 2wdjX1 GLN 87 HA 0.03 0.03 0.39 -0.75 4.36 4.05 2wdjX1 GLN 87 HB2 0.04 0.11 -0.03 -0.04 2.15 2.23 2wdjX1 GLN 87 HB3 0.02 -0.14 0.18 -0.04 2.02 2.05 2wdjX1 GLN 87 HG2 0.02 -0.00 0.08 -0.04 2.40 2.45 2wdjX1 GLN 87 HG3 0.02 0.13 0.04 -0.04 2.39 2.55 2wdjX1 GLN 87 HE21 0.01 -0.08 0.10 -0.04 6.97 6.97 2wdjX1 GLN 87 HE22 0.01 0.08 0.09 -0.04 7.69 7.83 2wdjX1 LYS 88 H 0.02 0.24 0.20 -0.55 8.42 8.32 2wdjX1 LYS 88 HA 0.13 0.05 0.36 -0.75 4.32 4.10 2wdjX1 LYS 88 HB2 0.11 -0.00 -0.01 -0.04 1.87 1.92 2wdjX1 LYS 88 HB3 0.11 0.30 0.10 -0.04 1.79 2.26 2wdjX1 LYS 88 HG2 0.03 -0.07 -0.35 -0.04 1.46 1.03 2wdjX1 LYS 88 HG3 0.02 -0.09 -0.19 -0.04 1.46 1.17 2wdjX1 LYS 88 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 2wdjX1 LYS 88 HD3 0.04 0.11 -0.08 -0.04 1.68 1.72 2wdjX1 LYS 88 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2wdjX1 LYS 88 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 2wdjX1 ILE 89 H -0.24 0.25 0.09 -0.55 8.25 7.80 2wdjX1 ILE 89 HA -0.07 0.20 0.90 -0.75 4.18 4.45 2wdjX1 ILE 89 HB -1.02 0.03 0.09 -0.04 1.89 0.96 2wdjX1 ILE 89 HG12 -0.03 0.14 -0.06 -0.04 1.49 1.49 2wdjX1 ILE 89 HG13 -0.39 -0.05 -0.21 -0.04 1.21 0.52 2wdjX1 ILE 89 HG23 0.18 -0.07 -0.11 -0.04 0.93 0.89 2wdjX1 ILE 89 HD13 -0.28 -0.00 -0.11 -0.04 0.88 0.45 2wdjX1 GLU 90 H -0.02 0.23 0.16 -0.55 8.60 8.42 2wdjX1 GLU 90 HA -0.02 0.16 0.46 -0.75 4.29 4.14 2wdjX1 GLU 90 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 2wdjX1 GLU 90 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2wdjX1 GLU 90 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 2wdjX1 GLU 90 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 2wdjX1 ALA 91 H -0.01 0.10 0.01 -0.55 8.40 7.95 2wdjX1 ALA 91 HA -0.00 0.08 0.30 -0.75 4.34 3.96 2wdjX1 ALA 91 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 2wdjX1 LEU 92 H 0.03 0.02 -0.51 -0.55 8.37 7.36 2wdjX1 LEU 92 HA 0.05 0.19 0.73 -0.75 4.35 4.57 2wdjX1 LEU 92 HB2 -0.02 0.06 -0.04 -0.04 1.64 1.60 2wdjX1 LEU 92 HB3 -0.06 -0.01 0.06 -0.04 1.64 1.59 2wdjX1 LEU 92 HG 0.24 -0.06 -0.10 -0.04 1.64 1.68 2wdjX1 LEU 92 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 2wdjX1 LEU 92 HD23 0.24 0.01 -0.17 -0.04 0.89 0.93 2wdjX1 GLU 93 H -0.06 0.22 -0.12 -0.55 8.60 8.09 2wdjX1 GLU 93 HA -0.24 0.02 0.42 -0.75 4.29 3.73 2wdjX1 GLU 93 HB2 -0.03 -0.01 0.21 -0.04 2.09 2.22 2wdjX1 GLU 93 HB3 -0.03 -0.05 0.13 -0.04 1.99 2.00 2wdjX1 GLU 93 HG2 0.04 0.20 0.09 -0.04 2.34 2.63 2wdjX1 GLU 93 HG3 0.02 -0.11 -0.08 -0.04 2.34 2.13 2wdjX1 GLY 94 H -0.03 0.02 -1.11 -0.55 8.43 6.77 2wdjX1 GLY 94 HA2 -0.02 0.02 0.64 -0.51 4.01 4.14 2wdjX1 GLY 94 HA3 -0.01 -0.10 0.07 -0.51 4.01 3.46