============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 5 0.900 -33.658-101.854 61.093 -99.200 -91.000 TYR 19 0.840 -33.594-116.515 47.800 -99.200 -91.000 TYR 34 0.840 -37.923-101.747 58.169 -99.200 -91.000 TYR 54 0.840 -11.223-103.102 37.210 -99.200 -91.000 PHE 59 1.000 -24.115-110.839 32.761 -99.200 -91.000 HIS 67 0.900 -40.098-105.182 54.743 -99.200 -91.000 PHE 88 1.000 -28.730-103.712 89.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdlY1 ARG 2 HA -0.01 -0.05 0.23 -0.75 4.34 3.76 2wdlY1 ARG 2 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 2wdlY1 ARG 2 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 2wdlY1 ARG 2 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2wdlY1 ARG 2 HG3 -0.01 0.01 -0.02 -0.04 1.67 1.62 2wdlY1 ARG 2 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.98 2wdlY1 ARG 2 HD3 -0.01 0.01 -0.42 -0.04 3.22 2.76 2wdlY1 VAL 3 H -0.01 0.14 0.10 -0.55 8.24 7.93 2wdlY1 VAL 3 HA -0.01 0.01 0.34 -0.75 4.13 3.72 2wdlY1 VAL 3 HB -0.02 0.22 -0.08 -0.04 2.12 2.21 2wdlY1 VAL 3 HG13 -0.02 -0.00 0.12 -0.04 0.97 1.02 2wdlY1 VAL 3 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.81 2wdlY1 LYS 4 H -0.03 0.01 -1.19 -0.55 8.42 6.66 2wdlY1 LYS 4 HA -0.05 0.17 0.71 -0.75 4.32 4.40 2wdlY1 LYS 4 HB2 -0.07 -0.05 0.01 -0.04 1.87 1.73 2wdlY1 LYS 4 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.75 2wdlY1 LYS 4 HG2 -0.04 0.25 -0.13 -0.04 1.46 1.50 2wdlY1 LYS 4 HG3 -0.11 -0.08 -0.42 -0.04 1.46 0.81 2wdlY1 LYS 4 HD2 -0.06 -0.10 -0.07 -0.04 1.69 1.42 2wdlY1 LYS 4 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2wdlY1 LYS 4 HE2 -0.02 0.14 -0.03 -0.04 2.99 3.04 2wdlY1 LYS 4 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.79 2wdlY1 MET 5 H -0.02 -0.14 -0.19 -0.55 8.47 7.58 2wdlY1 MET 5 HA -0.01 0.03 0.28 -0.75 4.52 4.06 2wdlY1 MET 5 HB2 0.04 -0.01 -0.04 -0.04 2.15 2.10 2wdlY1 MET 5 HB3 0.06 0.05 -0.05 -0.04 2.03 2.05 2wdlY1 MET 5 HG2 0.00 -0.21 0.07 -0.04 2.63 2.45 2wdlY1 MET 5 HG3 0.02 0.00 0.01 -0.04 2.56 2.55 2wdlY1 MET 5 HE3 -0.02 -0.03 -0.09 -0.04 2.10 1.92 2wdlY1 HIS 6 H 0.31 0.22 0.14 -0.55 8.41 8.54 2wdlY1 HIS 6 HA 0.09 0.07 0.54 -0.75 4.63 4.58 2wdlY1 HIS 6 HB2 0.05 -0.08 0.05 -0.04 3.26 3.25 2wdlY1 HIS 6 HB3 0.35 0.19 -0.14 -0.04 3.20 3.56 2wdlY1 HIS 6 HD2 -0.88 -0.03 -0.05 -0.04 6.97 5.97 2wdlY1 HIS 6 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.58 2wdlY1 VAL 7 H 0.10 0.13 0.10 -0.55 8.24 8.02 2wdlY1 VAL 7 HA 0.01 0.01 0.35 -0.75 4.13 3.75 2wdlY1 VAL 7 HB -0.07 0.03 0.06 -0.04 2.12 2.10 2wdlY1 VAL 7 HG13 0.01 0.01 0.08 -0.04 0.97 1.04 2wdlY1 VAL 7 HG23 -0.04 0.02 0.08 -0.04 0.95 0.98 2wdlY1 LYS 8 H -0.25 0.00 -0.00 -0.55 8.42 7.61 2wdlY1 LYS 8 HA -0.07 0.24 1.00 -0.75 4.32 4.74 2wdlY1 LYS 8 HB2 -0.13 -0.02 -0.08 -0.04 1.87 1.59 2wdlY1 LYS 8 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.69 2wdlY1 LYS 8 HG2 -0.07 0.01 -0.25 -0.04 1.46 1.11 2wdlY1 LYS 8 HG3 -0.07 0.02 -0.21 -0.04 1.46 1.16 2wdlY1 LYS 8 HD2 -0.20 0.00 0.10 -0.04 1.69 1.55 2wdlY1 LYS 8 HD3 -0.19 -0.01 -0.05 -0.04 1.68 1.39 2wdlY1 LYS 8 HE2 -0.09 0.28 0.02 -0.04 2.99 3.16 2wdlY1 LYS 8 HE3 -0.06 -0.14 -0.53 -0.04 2.99 2.22 2wdlY1 LYS 9 H -0.04 0.11 0.14 -0.55 8.42 8.07 2wdlY1 LYS 9 HA -0.03 0.22 0.77 -0.75 4.32 4.53 2wdlY1 LYS 9 HB2 -0.00 -0.13 0.18 -0.04 1.87 1.88 2wdlY1 LYS 9 HB3 0.01 0.12 0.01 -0.04 1.79 1.88 2wdlY1 LYS 9 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.48 2wdlY1 LYS 9 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2wdlY1 LYS 9 HD2 0.01 0.06 -0.00 -0.04 1.69 1.71 2wdlY1 LYS 9 HD3 0.00 0.05 0.02 -0.04 1.68 1.70 2wdlY1 LYS 9 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 2wdlY1 LYS 9 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2wdlY1 GLY 10 H -0.01 0.21 0.11 -0.55 8.43 8.20 2wdlY1 GLY 10 HA2 -0.02 -0.18 0.53 -0.51 4.01 3.83 2wdlY1 GLY 10 HA3 -0.01 0.07 0.48 -0.51 4.01 4.04 2wdlY1 ASP 11 H -0.03 0.54 0.08 -0.55 8.40 8.44 2wdlY1 ASP 11 HA -0.01 0.20 0.98 -0.75 4.63 5.04 2wdlY1 ASP 11 HB2 -0.01 0.04 0.22 -0.04 2.71 2.92 2wdlY1 ASP 11 HB3 -0.01 0.00 -0.11 -0.04 2.70 2.54 2wdlY1 THR 12 H -0.01 0.25 0.20 -0.55 8.28 8.17 2wdlY1 THR 12 HA -0.01 0.21 1.15 -0.75 4.39 4.99 2wdlY1 THR 12 HB -0.01 -0.07 -0.03 -0.04 4.32 4.17 2wdlY1 THR 12 HG23 -0.01 0.00 0.11 -0.04 1.22 1.29 2wdlY1 VAL 13 H -0.01 0.65 0.34 -0.55 8.24 8.67 2wdlY1 VAL 13 HA -0.01 0.27 1.02 -0.75 4.13 4.66 2wdlY1 VAL 13 HB -0.02 0.08 0.16 -0.04 2.12 2.30 2wdlY1 VAL 13 HG13 -0.04 -0.05 -0.39 -0.04 0.97 0.45 2wdlY1 VAL 13 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.63 2wdlY1 LEU 14 H -0.01 0.66 0.34 -0.55 8.37 8.81 2wdlY1 LEU 14 HA 0.00 0.11 0.74 -0.75 4.35 4.45 2wdlY1 LEU 14 HB2 0.00 0.00 -0.01 -0.04 1.64 1.60 2wdlY1 LEU 14 HB3 -0.00 0.18 0.06 -0.04 1.64 1.83 2wdlY1 LEU 14 HG 0.01 0.17 -0.27 -0.04 1.64 1.50 2wdlY1 LEU 14 HD13 0.01 -0.02 0.12 -0.04 0.93 0.99 2wdlY1 LEU 14 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2wdlY1 VAL 15 H 0.01 -0.12 0.15 -0.55 8.24 7.73 2wdlY1 VAL 15 HA 0.01 0.32 1.14 -0.75 4.13 4.84 2wdlY1 VAL 15 HB 0.04 -0.04 0.20 -0.04 2.12 2.29 2wdlY1 VAL 15 HG13 0.06 -0.08 -0.08 -0.04 0.97 0.83 2wdlY1 VAL 15 HG23 0.02 0.06 -0.18 -0.04 0.95 0.81 2wdlY1 ALA 16 H 0.03 -0.72 0.31 -0.55 8.40 7.48 2wdlY1 ALA 16 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 2wdlY1 ALA 16 HB3 0.01 0.11 0.19 -0.04 1.41 1.67 2wdlY1 SER 17 H 0.03 -0.03 -0.32 -0.55 8.46 7.59 2wdlY1 SER 17 HA 0.01 0.15 0.33 -0.75 4.49 4.23 2wdlY1 SER 17 HB2 0.04 -0.00 0.03 -0.04 3.95 3.98 2wdlY1 SER 17 HB3 0.03 0.21 0.02 -0.04 3.93 4.15 2wdlY1 GLY 18 H 0.08 -0.08 -0.14 -0.55 8.43 7.75 2wdlY1 GLY 18 HA2 0.03 0.29 0.66 -0.51 4.01 4.48 2wdlY1 GLY 18 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 2wdlY1 LYS 19 H 0.11 0.16 0.14 -0.55 8.42 8.27 2wdlY1 LYS 19 HA -0.02 0.15 0.42 -0.75 4.32 4.11 2wdlY1 LYS 19 HB2 0.08 0.03 0.17 -0.04 1.87 2.12 2wdlY1 LYS 19 HB3 0.33 -0.08 0.16 -0.04 1.79 2.15 2wdlY1 LYS 19 HG2 -0.52 0.02 -0.11 -0.04 1.46 0.82 2wdlY1 LYS 19 HG3 -0.11 0.05 0.09 -0.04 1.46 1.44 2wdlY1 LYS 19 HD2 0.30 -0.05 0.04 -0.04 1.69 1.95 2wdlY1 LYS 19 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2wdlY1 LYS 19 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 2wdlY1 LYS 19 HE3 0.01 0.03 0.04 -0.04 2.99 3.04 2wdlY1 TYR 20 H 0.39 -0.02 -0.19 -0.55 8.29 7.91 2wdlY1 TYR 20 HA 0.00 0.27 0.56 -0.75 4.56 4.64 2wdlY1 TYR 20 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 2wdlY1 TYR 20 HB3 0.00 0.09 0.08 -0.04 2.98 3.11 2wdlY1 TYR 20 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 2wdlY1 TYR 20 HE2 0.01 0.12 0.04 -0.04 6.85 6.98 2wdlY1 LYS 21 H 0.04 0.56 -0.99 -0.55 8.42 7.47 2wdlY1 LYS 21 HA 0.04 -0.32 0.11 -0.75 4.32 3.40 2wdlY1 LYS 21 HB2 0.02 0.03 -0.12 -0.04 1.87 1.75 2wdlY1 LYS 21 HB3 0.00 0.15 0.09 -0.04 1.79 1.98 2wdlY1 LYS 21 HG2 0.00 -0.00 -0.05 -0.04 1.46 1.37 2wdlY1 LYS 21 HG3 0.00 0.01 -0.24 -0.04 1.46 1.19 2wdlY1 LYS 21 HD2 0.01 -0.21 -0.10 -0.04 1.69 1.35 2wdlY1 LYS 21 HD3 0.01 0.17 -0.09 -0.04 1.68 1.73 2wdlY1 LYS 21 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 2wdlY1 LYS 21 HE3 0.00 -0.04 -0.10 -0.04 2.99 2.81 2wdlY1 GLY 22 H 0.03 -1.08 0.34 -0.55 8.43 7.17 2wdlY1 GLY 22 HA2 0.02 -0.18 0.49 -0.51 4.01 3.83 2wdlY1 GLY 22 HA3 0.01 0.13 0.42 -0.51 4.01 4.07 2wdlY1 ARG 23 H 0.02 -0.04 0.12 -0.55 8.46 8.01 2wdlY1 ARG 23 HA 0.02 0.02 0.38 -0.75 4.34 4.01 2wdlY1 ARG 23 HB2 0.06 0.40 -0.14 -0.04 1.90 2.18 2wdlY1 ARG 23 HB3 0.07 -0.09 -0.09 -0.04 1.80 1.65 2wdlY1 ARG 23 HG2 0.04 0.04 0.02 -0.04 1.67 1.74 2wdlY1 ARG 23 HG3 0.03 -0.00 0.14 -0.04 1.67 1.80 2wdlY1 ARG 23 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 2wdlY1 ARG 23 HD3 0.07 0.03 0.01 -0.04 3.22 3.28 2wdlY1 VAL 24 H 0.02 0.12 0.16 -0.55 8.24 8.00 2wdlY1 VAL 24 HA 0.01 0.33 0.95 -0.75 4.13 4.67 2wdlY1 VAL 24 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 2wdlY1 VAL 24 HG13 0.00 0.06 -0.03 -0.04 0.97 0.97 2wdlY1 VAL 24 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 2wdlY1 GLY 25 H -0.00 0.63 0.38 -0.55 8.43 8.89 2wdlY1 GLY 25 HA2 0.00 0.12 0.58 -0.51 4.01 4.21 2wdlY1 GLY 25 HA3 -0.00 -0.06 0.25 -0.51 4.01 3.69 2wdlY1 LYS 26 H -0.01 0.16 0.05 -0.55 8.42 8.07 2wdlY1 LYS 26 HA -0.01 0.25 1.20 -0.75 4.32 5.01 2wdlY1 LYS 26 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 2wdlY1 LYS 26 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 2wdlY1 LYS 26 HG2 -0.01 -0.71 0.27 -0.04 1.46 0.97 2wdlY1 LYS 26 HG3 -0.01 0.08 0.03 -0.04 1.46 1.53 2wdlY1 LYS 26 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2wdlY1 LYS 26 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 2wdlY1 LYS 26 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2wdlY1 LYS 26 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 2wdlY1 VAL 27 H -0.01 0.17 0.16 -0.55 8.24 8.01 2wdlY1 VAL 27 HA -0.02 -0.15 0.31 -0.75 4.13 3.51 2wdlY1 VAL 27 HB -0.01 0.04 0.07 -0.04 2.12 2.18 2wdlY1 VAL 27 HG13 -0.01 -0.07 0.08 -0.04 0.97 0.93 2wdlY1 VAL 27 HG23 -0.01 0.04 0.09 -0.04 0.95 1.03 2wdlY1 LYS 28 H -0.03 0.12 0.10 -0.55 8.42 8.06 2wdlY1 LYS 28 HA -0.04 -0.18 0.86 -0.75 4.32 4.20 2wdlY1 LYS 28 HB2 -0.07 0.03 0.05 -0.04 1.87 1.83 2wdlY1 LYS 28 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 2wdlY1 LYS 28 HG2 -0.05 -0.12 0.06 -0.04 1.46 1.31 2wdlY1 LYS 28 HG3 -0.09 0.08 -0.17 -0.04 1.46 1.24 2wdlY1 LYS 28 HD2 -0.06 0.03 -0.16 -0.04 1.69 1.46 2wdlY1 LYS 28 HD3 -0.06 0.01 -0.16 -0.04 1.68 1.42 2wdlY1 LYS 28 HE2 -0.03 0.00 -0.42 -0.04 2.99 2.49 2wdlY1 LYS 28 HE3 -0.04 0.17 -0.46 -0.04 2.99 2.62 2wdlY1 GLU 29 H -0.02 0.03 -0.20 -0.55 8.60 7.86 2wdlY1 GLU 29 HA -0.01 0.00 0.25 -0.75 4.29 3.78 2wdlY1 GLU 29 HB2 -0.02 0.18 -0.31 -0.04 2.09 1.90 2wdlY1 GLU 29 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 2wdlY1 GLU 29 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.20 2wdlY1 GLU 29 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2wdlY1 VAL 30 H -0.03 -0.22 -0.65 -0.55 8.24 6.80 2wdlY1 VAL 30 HA -0.03 0.16 0.29 -0.75 4.13 3.80 2wdlY1 VAL 30 HB 0.03 -0.04 -0.13 -0.04 2.12 1.94 2wdlY1 VAL 30 HG13 0.13 0.04 -0.09 -0.04 0.97 1.00 2wdlY1 VAL 30 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.71 2wdlY1 LEU 31 H 0.04 0.21 0.15 -0.55 8.37 8.22 2wdlY1 LEU 31 HA 0.01 0.30 0.74 -0.75 4.35 4.65 2wdlY1 LEU 31 HB2 0.02 -0.17 0.30 -0.04 1.64 1.75 2wdlY1 LEU 31 HB3 0.01 -0.25 0.16 -0.04 1.64 1.52 2wdlY1 LEU 31 HG -0.00 -0.08 -0.02 -0.04 1.64 1.49 2wdlY1 LEU 31 HD13 -0.00 0.07 -0.04 -0.04 0.93 0.92 2wdlY1 LEU 31 HD23 -0.02 -0.02 -0.26 -0.04 0.89 0.55 2wdlY1 PRO 32 HA 0.04 -0.17 0.43 -0.51 4.44 4.24 2wdlY1 PRO 32 HB2 -0.08 0.13 0.15 -0.04 2.28 2.44 2wdlY1 PRO 32 HB3 -0.07 0.05 0.03 -0.04 2.02 1.99 2wdlY1 PRO 32 HG2 -0.09 0.06 -0.13 -0.04 2.03 1.83 2wdlY1 PRO 32 HG3 -0.26 0.09 -0.10 -0.04 2.03 1.72 2wdlY1 PRO 32 HD2 -0.02 0.09 0.38 -0.04 3.68 4.08 2wdlY1 PRO 32 HD3 -0.01 0.17 -0.38 -0.04 3.65 3.39 2wdlY1 LYS 33 H 0.00 0.22 -0.10 -0.55 8.42 7.99 2wdlY1 LYS 33 HA -0.00 0.14 0.41 -0.75 4.32 4.11 2wdlY1 LYS 33 HB2 0.00 -0.05 0.03 -0.04 1.87 1.81 2wdlY1 LYS 33 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 2wdlY1 LYS 33 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 2wdlY1 LYS 33 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 2wdlY1 LYS 33 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.69 2wdlY1 LYS 33 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2wdlY1 LYS 33 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2wdlY1 LYS 33 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2wdlY1 LYS 34 H 0.02 -0.07 -0.21 -0.55 8.42 7.61 2wdlY1 LYS 34 HA 0.01 0.20 0.58 -0.75 4.32 4.35 2wdlY1 LYS 34 HB2 0.00 -0.08 -0.05 -0.04 1.87 1.71 2wdlY1 LYS 34 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 2wdlY1 LYS 34 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 2wdlY1 LYS 34 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2wdlY1 LYS 34 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2wdlY1 LYS 34 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 2wdlY1 LYS 34 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2wdlY1 LYS 34 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2wdlY1 TYR 35 H 0.07 -0.28 -0.32 -0.55 8.29 7.20 2wdlY1 TYR 35 HA 0.01 0.02 0.37 -0.75 4.56 4.20 2wdlY1 TYR 35 HB2 -0.08 0.14 -0.26 -0.04 3.06 2.82 2wdlY1 TYR 35 HB3 -0.20 0.08 0.32 -0.04 2.98 3.13 2wdlY1 TYR 35 HD2 -0.29 0.01 0.11 -0.04 7.15 6.94 2wdlY1 TYR 35 HE2 0.19 0.05 -0.06 -0.04 6.85 6.99 2wdlY1 ALA 36 H -0.03 -0.06 -0.02 -0.55 8.40 7.74 2wdlY1 ALA 36 HA -0.11 0.06 0.85 -0.75 4.34 4.39 2wdlY1 ALA 36 HB3 -0.03 0.02 -0.29 -0.04 1.41 1.07 2wdlY1 VAL 37 H -0.05 0.72 0.03 -0.55 8.24 8.39 2wdlY1 VAL 37 HA -0.06 0.01 0.55 -0.75 4.13 3.88 2wdlY1 VAL 37 HB -0.08 -0.26 0.15 -0.04 2.12 1.89 2wdlY1 VAL 37 HG13 -0.17 -0.04 -0.29 -0.04 0.97 0.43 2wdlY1 VAL 37 HG23 -0.06 0.07 -0.18 -0.04 0.95 0.74 2wdlY1 ILE 38 H -0.05 -0.14 0.13 -0.55 8.25 7.63 2wdlY1 ILE 38 HA -0.05 0.16 0.50 -0.75 4.18 4.03 2wdlY1 ILE 38 HB -0.03 -0.14 -0.47 -0.04 1.89 1.21 2wdlY1 ILE 38 HG12 -0.03 0.24 -0.43 -0.04 1.49 1.22 2wdlY1 ILE 38 HG13 -0.02 -0.13 -0.20 -0.04 1.21 0.82 2wdlY1 ILE 38 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 2wdlY1 ILE 38 HD13 -0.04 -0.05 -0.08 -0.04 0.88 0.68 2wdlY1 VAL 39 H -0.04 0.15 0.18 -0.55 8.24 7.99 2wdlY1 VAL 39 HA -0.02 0.46 0.32 -0.75 4.13 4.13 2wdlY1 VAL 39 HB -0.04 -0.25 0.19 -0.04 2.12 1.98 2wdlY1 VAL 39 HG13 -0.01 0.03 -0.15 -0.04 0.97 0.79 2wdlY1 VAL 39 HG23 -0.04 -0.01 -0.48 -0.04 0.95 0.39 2wdlY1 GLU 40 H -0.03 -0.11 0.23 -0.55 8.60 8.16 2wdlY1 GLU 40 HA -0.02 0.16 0.61 -0.75 4.29 4.30 2wdlY1 GLU 40 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 2wdlY1 GLU 40 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2wdlY1 GLU 40 HG2 -0.00 -0.26 -0.34 -0.04 2.34 1.69 2wdlY1 GLU 40 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 2wdlY1 GLY 41 H -0.06 -0.04 0.16 -0.55 8.43 7.94 2wdlY1 GLY 41 HA2 0.03 0.14 0.65 -0.51 4.01 4.32 2wdlY1 GLY 41 HA3 -0.15 -0.04 0.30 -0.51 4.01 3.61 2wdlY1 VAL 42 H -1.97 0.03 0.08 -0.55 8.24 5.83 2wdlY1 VAL 42 HA -0.57 -0.10 0.42 -0.75 4.13 3.12 2wdlY1 VAL 42 HB -0.27 0.15 0.14 -0.04 2.12 2.09 2wdlY1 VAL 42 HG13 -0.12 -0.00 -0.01 -0.04 0.97 0.81 2wdlY1 VAL 42 HG23 -0.63 -0.03 -0.11 -0.04 0.95 0.13 2wdlY1 ASN 43 H 0.04 -0.11 0.13 -0.55 8.53 8.05 2wdlY1 ASN 43 HA -0.02 0.50 0.77 -0.75 4.76 5.25 2wdlY1 ASN 43 HB2 0.06 -0.13 -0.13 -0.04 2.88 2.64 2wdlY1 ASN 43 HB3 0.03 0.13 -0.12 -0.04 2.79 2.79 2wdlY1 ASN 43 HD21 0.01 0.01 -0.23 -0.04 7.03 6.79 2wdlY1 ASN 43 HD22 0.01 0.09 -0.24 -0.04 7.74 7.55 2wdlY1 ILE 44 H 0.04 -0.18 0.10 -0.55 8.25 7.66 2wdlY1 ILE 44 HA 0.04 -0.09 0.38 -0.75 4.18 3.76 2wdlY1 ILE 44 HB 0.00 0.07 0.02 -0.04 1.89 1.94 2wdlY1 ILE 44 HG12 0.05 -0.03 0.11 -0.04 1.49 1.58 2wdlY1 ILE 44 HG13 0.01 -0.11 0.05 -0.04 1.21 1.12 2wdlY1 ILE 44 HG23 0.03 0.03 0.02 -0.04 0.93 0.96 2wdlY1 ILE 44 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 2wdlY1 VAL 45 H 0.05 -0.06 0.09 -0.55 8.24 7.76 2wdlY1 VAL 45 HA 0.01 0.21 0.47 -0.75 4.13 4.07 2wdlY1 VAL 45 HB 0.10 -0.08 0.07 -0.04 2.12 2.16 2wdlY1 VAL 45 HG13 0.18 0.13 -0.05 -0.04 0.97 1.19 2wdlY1 VAL 45 HG23 0.09 0.02 -0.02 -0.04 0.95 1.00 2wdlY1 LYS 46 H -0.12 0.13 0.13 -0.55 8.42 8.00 2wdlY1 LYS 46 HA -0.11 0.25 0.89 -0.75 4.32 4.59 2wdlY1 LYS 46 HB2 -0.18 0.05 0.26 -0.04 1.87 1.97 2wdlY1 LYS 46 HB3 -0.17 -0.32 0.31 -0.04 1.79 1.57 2wdlY1 LYS 46 HG2 -0.07 0.06 0.00 -0.04 1.46 1.42 2wdlY1 LYS 46 HG3 -0.07 0.15 -0.00 -0.04 1.46 1.50 2wdlY1 LYS 46 HD2 -0.08 -0.04 0.08 -0.04 1.69 1.60 2wdlY1 LYS 46 HD3 -0.07 -0.05 0.05 -0.04 1.68 1.57 2wdlY1 LYS 46 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 2wdlY1 LYS 46 HE3 -0.04 0.05 0.00 -0.04 2.99 2.96 2wdlY1 LYS 47 H -0.33 -0.40 0.29 -0.55 8.42 7.43 2wdlY1 LYS 47 HA -1.16 0.13 0.51 -0.75 4.32 3.05 2wdlY1 LYS 47 HB2 -0.15 -0.05 -0.04 -0.04 1.87 1.59 2wdlY1 LYS 47 HB3 -0.15 0.08 0.08 -0.04 1.79 1.76 2wdlY1 LYS 47 HG2 -0.08 0.04 -0.12 -0.04 1.46 1.26 2wdlY1 LYS 47 HG3 -0.14 0.15 -0.68 -0.04 1.46 0.74 2wdlY1 LYS 47 HD2 -0.18 -0.25 0.15 -0.04 1.69 1.37 2wdlY1 LYS 47 HD3 -0.10 0.03 -0.05 -0.04 1.68 1.52 2wdlY1 LYS 47 HE2 -0.06 0.05 -0.04 -0.04 2.99 2.89 2wdlY1 LYS 47 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.88 2wdlY1 ALA 48 H -0.26 -0.31 0.23 -0.55 8.40 7.52 2wdlY1 ALA 48 HA -0.11 -0.01 0.37 -0.75 4.34 3.84 2wdlY1 ALA 48 HB3 -0.10 0.16 0.15 -0.04 1.41 1.58 2wdlY1 VAL 49 H -0.07 0.10 -0.04 -0.55 8.24 7.68 2wdlY1 VAL 49 HA 0.02 0.00 0.58 -0.75 4.13 3.98 2wdlY1 VAL 49 HB -0.01 0.02 0.07 -0.04 2.12 2.16 2wdlY1 VAL 49 HG13 0.02 -0.01 0.13 -0.04 0.97 1.08 2wdlY1 VAL 49 HG23 0.03 -0.02 0.07 -0.04 0.95 0.98 2wdlY1 ARG 50 H -0.05 -0.21 -0.82 -0.55 8.46 6.83 2wdlY1 ARG 50 HA -0.06 0.01 0.21 -0.75 4.34 3.75 2wdlY1 ARG 50 HB2 -0.07 0.39 -0.06 -0.04 1.90 2.12 2wdlY1 ARG 50 HB3 -0.10 -0.03 -0.14 -0.04 1.80 1.48 2wdlY1 ARG 50 HG2 -0.10 -0.09 0.03 -0.04 1.67 1.47 2wdlY1 ARG 50 HG3 -0.07 -0.07 -0.06 -0.04 1.67 1.43 2wdlY1 ARG 50 HD2 -0.16 0.71 0.17 -0.04 3.22 3.90 2wdlY1 ARG 50 HD3 -0.29 -0.25 0.14 -0.04 3.22 2.78 2wdlY1 VAL 51 H -0.06 0.20 0.04 -0.55 8.24 7.87 2wdlY1 VAL 51 HA -0.03 0.07 0.44 -0.75 4.13 3.85 2wdlY1 VAL 51 HB -0.04 0.04 0.11 -0.04 2.12 2.19 2wdlY1 VAL 51 HG13 -0.02 0.00 0.13 -0.04 0.97 1.04 2wdlY1 VAL 51 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 2wdlY1 SER 52 H -0.05 0.12 -1.89 -0.55 8.46 6.09 2wdlY1 SER 52 HA -0.03 0.05 0.24 -0.75 4.49 3.99 2wdlY1 SER 52 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.90 2wdlY1 SER 52 HB3 -0.03 0.07 0.37 -0.04 3.93 4.31 2wdlY1 PRO 53 HA -0.09 0.15 0.38 -0.51 4.44 4.37 2wdlY1 PRO 53 HB2 -0.02 -0.14 0.19 -0.04 2.28 2.27 2wdlY1 PRO 53 HB3 -0.02 0.20 0.30 -0.04 2.02 2.45 2wdlY1 PRO 53 HG2 -0.00 -0.15 0.14 -0.04 2.03 1.98 2wdlY1 PRO 53 HG3 -0.01 0.27 0.23 -0.04 2.03 2.48 2wdlY1 PRO 53 HD2 -0.02 -0.02 0.13 -0.04 3.68 3.73 2wdlY1 PRO 53 HD3 -0.02 0.09 0.21 -0.04 3.65 3.88 2wdlY1 LYS 54 H -0.19 0.04 0.42 -0.55 8.42 8.13 2wdlY1 LYS 54 HA -0.11 -0.12 0.45 -0.75 4.32 3.79 2wdlY1 LYS 54 HB2 -0.18 0.04 0.17 -0.04 1.87 1.85 2wdlY1 LYS 54 HB3 -0.56 -0.05 0.15 -0.04 1.79 1.29 2wdlY1 LYS 54 HG2 -0.03 -0.02 -0.07 -0.04 1.46 1.31 2wdlY1 LYS 54 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2wdlY1 LYS 54 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2wdlY1 LYS 54 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 2wdlY1 LYS 54 HE2 0.30 -0.01 -0.03 -0.04 2.99 3.21 2wdlY1 LYS 54 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.02 2wdlY1 TYR 55 H 0.04 -0.04 0.19 -0.55 8.29 7.94 2wdlY1 TYR 55 HA 0.01 -0.05 0.38 -0.75 4.56 4.15 2wdlY1 TYR 55 HB2 0.01 -0.03 0.06 -0.04 3.06 3.05 2wdlY1 TYR 55 HB3 0.01 -0.07 0.06 -0.04 2.98 2.93 2wdlY1 TYR 55 HD2 0.01 -0.06 -0.17 -0.04 7.15 6.89 2wdlY1 TYR 55 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 2wdlY1 PRO 56 HA 0.06 -0.04 0.28 -0.51 4.44 4.22 2wdlY1 PRO 56 HB2 0.15 0.12 -0.18 -0.04 2.28 2.34 2wdlY1 PRO 56 HB3 0.08 -0.09 0.12 -0.04 2.02 2.08 2wdlY1 PRO 56 HG2 0.10 0.03 -0.02 -0.04 2.03 2.10 2wdlY1 PRO 56 HG3 0.07 0.00 0.07 -0.04 2.03 2.13 2wdlY1 PRO 56 HD2 0.22 0.08 0.11 -0.04 3.68 4.04 2wdlY1 PRO 56 HD3 0.10 0.07 0.18 -0.04 3.65 3.95 2wdlY1 GLN 57 H 0.06 -0.06 0.05 -0.55 8.47 7.97 2wdlY1 GLN 57 HA 0.02 0.20 0.77 -0.75 4.36 4.59 2wdlY1 GLN 57 HB2 0.05 -0.04 0.19 -0.04 2.15 2.31 2wdlY1 GLN 57 HB3 0.07 -0.17 0.26 -0.04 2.02 2.13 2wdlY1 GLN 57 HG2 0.03 0.09 0.04 -0.04 2.40 2.52 2wdlY1 GLN 57 HG3 0.03 -0.03 0.00 -0.04 2.39 2.36 2wdlY1 GLN 57 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2wdlY1 GLN 57 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2wdlY1 GLY 58 H 0.07 -0.10 0.10 -0.55 8.43 7.95 2wdlY1 GLY 58 HA2 -0.03 0.17 0.65 -0.51 4.01 4.30 2wdlY1 GLY 58 HA3 0.00 0.26 0.38 -0.51 4.01 4.14 2wdlY1 GLY 59 H 0.14 0.08 0.08 -0.55 8.43 8.19 2wdlY1 GLY 59 HA2 0.15 -0.09 0.37 -0.51 4.01 3.94 2wdlY1 GLY 59 HA3 0.08 0.26 0.92 -0.51 4.01 4.76 2wdlY1 PHE 60 H 0.28 0.06 0.16 -0.55 8.34 8.28 2wdlY1 PHE 60 HA 0.00 0.16 0.84 -0.75 4.62 4.87 2wdlY1 PHE 60 HB2 0.01 -0.03 0.04 -0.04 3.15 3.12 2wdlY1 PHE 60 HB3 0.01 0.07 -0.09 -0.04 3.06 3.00 2wdlY1 PHE 60 HD2 0.00 -0.10 -0.25 -0.04 7.28 6.90 2wdlY1 PHE 60 HE2 0.00 0.04 -0.06 -0.04 7.38 7.32 2wdlY1 PHE 60 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2wdlY1 ILE 61 H 0.14 -0.04 0.11 -0.55 8.25 7.90 2wdlY1 ILE 61 HA 0.08 0.02 0.35 -0.75 4.18 3.87 2wdlY1 ILE 61 HB 0.05 -0.04 0.06 -0.04 1.89 1.92 2wdlY1 ILE 61 HG12 0.07 -0.17 0.14 -0.04 1.49 1.50 2wdlY1 ILE 61 HG13 0.05 0.05 0.05 -0.04 1.21 1.32 2wdlY1 ILE 61 HG23 0.04 0.07 -0.04 -0.04 0.93 0.96 2wdlY1 ILE 61 HD13 0.05 0.00 0.05 -0.04 0.88 0.94 2wdlY1 GLU 62 H 0.04 -0.12 -0.47 -0.55 8.60 7.49 2wdlY1 GLU 62 HA -0.00 -0.08 0.23 -0.75 4.29 3.69 2wdlY1 GLU 62 HB2 0.02 0.22 -0.32 -0.04 2.09 1.97 2wdlY1 GLU 62 HB3 -0.01 0.22 0.15 -0.04 1.99 2.31 2wdlY1 GLU 62 HG2 -0.06 -0.35 0.20 -0.04 2.34 2.08 2wdlY1 GLU 62 HG3 -0.05 -0.00 0.09 -0.04 2.34 2.33 2wdlY1 LYS 63 H -0.01 0.10 0.10 -0.55 8.42 8.06 2wdlY1 LYS 63 HA 0.00 0.24 0.93 -0.75 4.32 4.74 2wdlY1 LYS 63 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 2wdlY1 LYS 63 HB3 -0.01 -0.13 0.16 -0.04 1.79 1.77 2wdlY1 LYS 63 HG2 0.00 0.07 -0.14 -0.04 1.46 1.35 2wdlY1 LYS 63 HG3 0.00 -0.15 -0.44 -0.04 1.46 0.83 2wdlY1 LYS 63 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2wdlY1 LYS 63 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 2wdlY1 LYS 63 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2wdlY1 LYS 63 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.83 2wdlY1 GLU 64 H -0.02 0.02 0.08 -0.55 8.60 8.14 2wdlY1 GLU 64 HA -0.06 0.56 0.56 -0.75 4.29 4.60 2wdlY1 GLU 64 HB2 -0.04 -0.13 -0.04 -0.04 2.09 1.84 2wdlY1 GLU 64 HB3 -0.06 0.15 -0.12 -0.04 1.99 1.91 2wdlY1 GLU 64 HG2 -0.03 0.04 -0.45 -0.04 2.34 1.86 2wdlY1 GLU 64 HG3 -0.04 0.12 -0.27 -0.04 2.34 2.11 2wdlY1 ALA 65 H -0.10 0.42 0.16 -0.55 8.40 8.33 2wdlY1 ALA 65 HA -0.04 0.21 0.85 -0.75 4.34 4.61 2wdlY1 ALA 65 HB3 -0.06 -0.04 -0.05 -0.04 1.41 1.22 2wdlY1 PRO 66 HA -0.04 0.42 0.41 -0.51 4.44 4.72 2wdlY1 PRO 66 HB2 -0.02 -0.16 -0.04 -0.04 2.28 2.02 2wdlY1 PRO 66 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.88 2wdlY1 PRO 66 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 2wdlY1 PRO 66 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 2wdlY1 PRO 66 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 2wdlY1 PRO 66 HD3 -0.03 0.27 0.19 -0.04 3.65 4.03 2wdlY1 LEU 67 H -0.02 -0.01 -0.08 -0.55 8.37 7.72 2wdlY1 LEU 67 HA 0.01 -0.13 0.40 -0.75 4.35 3.88 2wdlY1 LEU 67 HB2 -0.08 0.01 -0.11 -0.04 1.64 1.43 2wdlY1 LEU 67 HB3 -0.05 0.38 -0.21 -0.04 1.64 1.72 2wdlY1 LEU 67 HG -0.00 0.07 -0.38 -0.04 1.64 1.30 2wdlY1 LEU 67 HD13 0.02 -0.08 -0.02 -0.04 0.93 0.81 2wdlY1 LEU 67 HD23 -0.05 -0.02 -0.19 -0.04 0.89 0.60 2wdlY1 HIS 68 H 0.13 0.05 0.10 -0.55 8.41 8.16 2wdlY1 HIS 68 HA 0.04 0.15 0.37 -0.75 4.63 4.44 2wdlY1 HIS 68 HB2 0.05 0.02 0.14 -0.04 3.26 3.43 2wdlY1 HIS 68 HB3 0.04 -0.05 0.11 -0.04 3.20 3.26 2wdlY1 HIS 68 HD2 0.08 0.01 0.03 -0.04 6.97 7.04 2wdlY1 HIS 68 HE1 0.46 0.09 0.02 -0.04 7.75 8.27 2wdlY1 ALA 69 H -0.16 0.77 0.46 -0.55 8.40 8.92 2wdlY1 ALA 69 HA -0.11 0.05 0.24 -0.75 4.34 3.77 2wdlY1 ALA 69 HB3 -0.78 -0.00 -0.07 -0.04 1.41 0.52 2wdlY1 SER 70 H 1.18 0.02 -0.46 -0.55 8.46 8.66 2wdlY1 SER 70 HA 0.12 0.17 0.63 -0.75 4.49 4.65 2wdlY1 SER 70 HB2 0.29 -0.00 0.05 -0.04 3.95 4.25 2wdlY1 SER 70 HB3 -0.53 -0.05 -0.01 -0.04 3.93 3.30 2wdlY1 LYS 71 H 0.09 0.53 -0.25 -0.55 8.42 8.23 2wdlY1 LYS 71 HA -0.01 0.14 0.48 -0.75 4.32 4.16 2wdlY1 LYS 71 HB2 0.03 0.17 -0.05 -0.04 1.87 1.97 2wdlY1 LYS 71 HB3 0.02 -0.24 0.05 -0.04 1.79 1.58 2wdlY1 LYS 71 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2wdlY1 LYS 71 HG3 0.06 -0.15 0.03 -0.04 1.46 1.35 2wdlY1 LYS 71 HD2 -0.05 0.15 -0.10 -0.04 1.69 1.65 2wdlY1 LYS 71 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.48 2wdlY1 LYS 71 HE2 0.01 -0.27 -0.01 -0.04 2.99 2.68 2wdlY1 LYS 71 HE3 -0.00 0.12 -0.12 -0.04 2.99 2.96 2wdlY1 VAL 72 H -0.00 0.18 -0.34 -0.55 8.24 7.52 2wdlY1 VAL 72 HA -0.01 0.25 1.10 -0.75 4.13 4.72 2wdlY1 VAL 72 HB -0.03 0.00 0.05 -0.04 2.12 2.09 2wdlY1 VAL 72 HG13 -0.02 -0.03 -0.16 -0.04 0.97 0.71 2wdlY1 VAL 72 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.72 2wdlY1 ARG 73 H -0.01 0.40 0.20 -0.55 8.46 8.49 2wdlY1 ARG 73 HA -0.02 0.18 0.76 -0.75 4.34 4.51 2wdlY1 ARG 73 HB2 -0.00 -0.14 -0.02 -0.04 1.90 1.69 2wdlY1 ARG 73 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.78 2wdlY1 ARG 73 HG2 -0.00 0.12 -0.08 -0.04 1.67 1.66 2wdlY1 ARG 73 HG3 -0.00 0.08 -0.58 -0.04 1.67 1.12 2wdlY1 ARG 73 HD2 0.00 0.02 -0.09 -0.04 3.22 3.12 2wdlY1 ARG 73 HD3 0.00 -0.09 -0.09 -0.04 3.22 2.99 2wdlY1 PRO 74 HA -0.02 0.04 0.44 -0.51 4.44 4.39 2wdlY1 PRO 74 HB2 -0.01 0.13 0.05 -0.04 2.28 2.42 2wdlY1 PRO 74 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 2wdlY1 PRO 74 HG2 -0.00 0.31 -0.18 -0.04 2.03 2.11 2wdlY1 PRO 74 HG3 -0.00 -0.03 -0.04 -0.04 2.03 1.91 2wdlY1 PRO 74 HD2 -0.01 0.04 0.11 -0.04 3.68 3.79 2wdlY1 PRO 74 HD3 -0.02 0.06 0.10 -0.04 3.65 3.75 2wdlY1 ILE 75 H -0.01 0.19 0.21 -0.55 8.25 8.09 2wdlY1 ILE 75 HA -0.00 0.34 0.68 -0.75 4.18 4.44 2wdlY1 ILE 75 HB -0.01 0.10 -0.40 -0.04 1.89 1.55 2wdlY1 ILE 75 HG12 -0.00 -0.06 -0.27 -0.04 1.49 1.12 2wdlY1 ILE 75 HG13 -0.00 0.15 -0.16 -0.04 1.21 1.16 2wdlY1 ILE 75 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.80 2wdlY1 ILE 75 HD13 -0.00 -0.05 -0.15 -0.04 0.88 0.65 2wdlY1 CYS 76 H -0.00 0.50 0.06 -0.55 8.50 8.51 2wdlY1 CYS 76 HA -0.00 0.05 0.43 -0.75 4.58 4.30 2wdlY1 CYS 76 HB2 -0.00 0.13 -0.36 -0.04 2.97 2.70 2wdlY1 CYS 76 HB3 -0.00 -0.11 -0.13 -0.04 2.97 2.69 2wdlY1 PRO 77 HA -0.00 -0.02 0.31 -0.51 4.44 4.22 2wdlY1 PRO 77 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 2wdlY1 PRO 77 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 2wdlY1 PRO 77 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.94 2wdlY1 PRO 77 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2wdlY1 PRO 77 HD2 -0.00 0.15 0.09 -0.04 3.68 3.88 2wdlY1 PRO 77 HD3 -0.00 0.11 0.17 -0.04 3.65 3.88 2wdlY1 ALA 78 H -0.00 0.21 -0.18 -0.55 8.40 7.88 2wdlY1 ALA 78 HA -0.00 -0.03 0.24 -0.75 4.34 3.79 2wdlY1 ALA 78 HB3 0.00 0.07 0.25 -0.04 1.41 1.68 2wdlY1 CYS 79 H 0.00 0.11 -0.02 -0.55 8.50 8.04 2wdlY1 CYS 79 HA 0.00 0.23 0.89 -0.75 4.58 4.94 2wdlY1 CYS 79 HB2 0.00 0.02 0.04 -0.04 2.97 2.99 2wdlY1 CYS 79 HB3 0.00 0.02 0.14 -0.04 2.97 3.09 2wdlY1 GLY 80 H 0.00 -0.01 0.10 -0.55 8.43 7.98 2wdlY1 GLY 80 HA2 -0.00 0.53 0.55 -0.51 4.01 4.58 2wdlY1 GLY 80 HA3 -0.00 -0.07 0.26 -0.51 4.01 3.70 2wdlY1 LYS 81 H 0.00 -0.07 0.02 -0.55 8.42 7.82 2wdlY1 LYS 81 HA 0.00 -0.03 0.37 -0.75 4.32 3.90 2wdlY1 LYS 81 HB2 0.00 0.14 -0.34 -0.04 1.87 1.63 2wdlY1 LYS 81 HB3 0.00 0.11 -0.09 -0.04 1.79 1.77 2wdlY1 LYS 81 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 2wdlY1 LYS 81 HG3 0.00 -0.15 -0.12 -0.04 1.46 1.15 2wdlY1 LYS 81 HD2 0.00 0.00 -0.11 -0.04 1.69 1.54 2wdlY1 LYS 81 HD3 0.00 -0.09 0.09 -0.04 1.68 1.64 2wdlY1 LYS 81 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 2wdlY1 LYS 81 HE3 0.00 -0.15 -0.00 -0.04 2.99 2.80 2wdlY1 PRO 82 HA 0.01 0.01 0.37 -0.51 4.44 4.31 2wdlY1 PRO 82 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 2wdlY1 PRO 82 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2wdlY1 PRO 82 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 2wdlY1 PRO 82 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2wdlY1 PRO 82 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 2wdlY1 PRO 82 HD3 0.01 0.00 0.16 -0.04 3.65 3.78 2wdlY1 THR 83 H 0.01 -0.00 0.16 -0.55 8.28 7.90 2wdlY1 THR 83 HA 0.01 0.24 0.59 -0.75 4.39 4.47 2wdlY1 THR 83 HB 0.01 0.04 0.05 -0.04 4.32 4.38 2wdlY1 THR 83 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 2wdlY1 ARG 84 H 0.01 0.41 0.23 -0.55 8.46 8.56 2wdlY1 ARG 84 HA 0.01 0.14 0.87 -0.75 4.34 4.61 2wdlY1 ARG 84 HB2 0.01 0.28 0.16 -0.04 1.90 2.31 2wdlY1 ARG 84 HB3 0.01 -0.23 0.19 -0.04 1.80 1.73 2wdlY1 ARG 84 HG2 0.01 0.01 -0.02 -0.04 1.67 1.64 2wdlY1 ARG 84 HG3 0.01 0.24 -0.08 -0.04 1.67 1.80 2wdlY1 ARG 84 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 2wdlY1 ARG 84 HD3 0.01 -0.06 0.05 -0.04 3.22 3.17 2wdlY1 VAL 85 H 0.01 0.22 0.15 -0.55 8.24 8.07 2wdlY1 VAL 85 HA 0.02 0.15 0.82 -0.75 4.13 4.36 2wdlY1 VAL 85 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 2wdlY1 VAL 85 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 2wdlY1 VAL 85 HG23 0.02 0.01 -0.36 -0.04 0.95 0.57 2wdlY1 ARG 86 H 0.02 0.67 0.26 -0.55 8.46 8.86 2wdlY1 ARG 86 HA 0.03 0.15 1.03 -0.75 4.34 4.80 2wdlY1 ARG 86 HB2 0.02 0.02 -0.02 -0.04 1.90 1.87 2wdlY1 ARG 86 HB3 0.02 0.16 0.08 -0.04 1.80 2.02 2wdlY1 ARG 86 HG2 0.04 -0.08 -0.41 -0.04 1.67 1.18 2wdlY1 ARG 86 HG3 0.03 -0.08 0.04 -0.04 1.67 1.62 2wdlY1 ARG 86 HD2 0.01 0.05 -0.09 -0.04 3.22 3.16 2wdlY1 ARG 86 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 2wdlY1 LYS 87 H 0.05 0.13 0.16 -0.55 8.42 8.21 2wdlY1 LYS 87 HA 0.04 0.20 0.48 -0.75 4.32 4.29 2wdlY1 LYS 87 HB2 0.09 -0.04 0.09 -0.04 1.87 1.96 2wdlY1 LYS 87 HB3 0.06 0.08 0.16 -0.04 1.79 2.06 2wdlY1 LYS 87 HG2 0.11 0.08 0.15 -0.04 1.46 1.76 2wdlY1 LYS 87 HG3 0.17 -0.52 0.18 -0.04 1.46 1.25 2wdlY1 LYS 87 HD2 0.42 0.05 0.02 -0.04 1.69 2.13 2wdlY1 LYS 87 HD3 0.39 -0.04 0.02 -0.04 1.68 2.01 2wdlY1 LYS 87 HE2 0.08 0.02 0.05 -0.04 2.99 3.10 2wdlY1 LYS 87 HE3 0.13 0.03 0.05 -0.04 2.99 3.15 2wdlY1 LYS 88 H 0.12 0.12 -0.01 -0.55 8.42 8.08 2wdlY1 LYS 88 HA 0.06 0.06 0.24 -0.75 4.32 3.93 2wdlY1 LYS 88 HB2 0.06 0.60 0.17 -0.04 1.87 2.66 2wdlY1 LYS 88 HB3 0.07 -0.06 -0.06 -0.04 1.79 1.69 2wdlY1 LYS 88 HG2 0.03 0.01 -0.12 -0.04 1.46 1.33 2wdlY1 LYS 88 HG3 0.03 -0.00 -0.05 -0.04 1.46 1.40 2wdlY1 LYS 88 HD2 0.03 -0.07 -0.26 -0.04 1.69 1.36 2wdlY1 LYS 88 HD3 0.03 0.12 -0.33 -0.04 1.68 1.46 2wdlY1 LYS 88 HE2 0.02 0.01 -0.16 -0.04 2.99 2.82 2wdlY1 LYS 88 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 2wdlY1 PHE 89 H 0.22 0.08 -0.36 -0.55 8.34 7.73 2wdlY1 PHE 89 HA 0.00 0.01 0.26 -0.75 4.62 4.14 2wdlY1 PHE 89 HB2 0.00 0.21 -0.29 -0.04 3.15 3.03 2wdlY1 PHE 89 HB3 0.00 0.03 0.27 -0.04 3.06 3.33 2wdlY1 PHE 89 HD2 0.00 -0.06 -0.01 -0.04 7.28 7.17 2wdlY1 PHE 89 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 2wdlY1 PHE 89 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 2wdlY1 LEU 90 H 0.07 -0.17 -0.11 -0.55 8.37 7.62 2wdlY1 LEU 90 HA 0.02 0.04 0.29 -0.75 4.35 3.94 2wdlY1 LEU 90 HB2 0.03 -0.04 0.15 -0.04 1.64 1.74 2wdlY1 LEU 90 HB3 0.06 0.29 0.15 -0.04 1.64 2.10 2wdlY1 LEU 90 HG 0.08 0.06 -0.51 -0.04 1.64 1.23 2wdlY1 LEU 90 HD13 0.03 -0.00 -0.37 -0.04 0.93 0.55 2wdlY1 LEU 90 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2wdlY1 GLU 91 H 0.04 -0.00 0.11 -0.55 8.60 8.20 2wdlY1 GLU 91 HA 0.02 0.06 0.40 -0.75 4.29 4.01 2wdlY1 GLU 91 HB2 0.03 0.02 -0.53 -0.04 2.09 1.57 2wdlY1 GLU 91 HB3 0.02 -0.13 0.13 -0.04 1.99 1.97 2wdlY1 GLU 91 HG2 0.01 0.07 0.21 -0.04 2.34 2.60 2wdlY1 GLU 91 HG3 0.01 -0.02 0.06 -0.04 2.34 2.36 2wdlY1 ASN 92 H 0.02 0.16 0.12 -0.55 8.53 8.29 2wdlY1 ASN 92 HA 0.03 0.34 0.66 -0.75 4.76 5.03 2wdlY1 ASN 92 HB2 0.02 0.10 -0.15 -0.04 2.88 2.81 2wdlY1 ASN 92 HB3 0.02 -0.06 0.01 -0.04 2.79 2.72 2wdlY1 ASN 92 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.88 2wdlY1 ASN 92 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.62 2wdlY1 GLY 93 H 0.02 0.51 0.24 -0.55 8.43 8.66 2wdlY1 GLY 93 HA2 0.01 0.15 0.82 -0.51 4.01 4.48 2wdlY1 GLY 93 HA3 0.01 0.01 0.25 -0.51 4.01 3.78 2wdlY1 LYS 94 H 0.01 0.18 0.16 -0.55 8.42 8.22 2wdlY1 LYS 94 HA 0.01 0.02 0.88 -0.75 4.32 4.48 2wdlY1 LYS 94 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 2wdlY1 LYS 94 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 2wdlY1 LYS 94 HG2 0.01 -0.12 0.15 -0.04 1.46 1.46 2wdlY1 LYS 94 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 2wdlY1 LYS 94 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 2wdlY1 LYS 94 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2wdlY1 LYS 94 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 2wdlY1 LYS 94 HE3 0.01 -0.08 0.04 -0.04 2.99 2.92 2wdlY1 LYS 95 H 0.01 0.09 -0.01 -0.55 8.42 7.95 2wdlY1 LYS 95 HA 0.00 0.47 0.65 -0.75 4.32 4.69 2wdlY1 LYS 95 HB2 0.01 -0.09 -0.10 -0.04 1.87 1.65 2wdlY1 LYS 95 HB3 0.00 -0.02 -0.27 -0.04 1.79 1.47 2wdlY1 LYS 95 HG2 0.00 -0.20 -0.30 -0.04 1.46 0.93 2wdlY1 LYS 95 HG3 0.01 -0.02 -0.34 -0.04 1.46 1.07 2wdlY1 LYS 95 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.51 2wdlY1 LYS 95 HD3 0.00 0.29 0.03 -0.04 1.68 1.96 2wdlY1 LYS 95 HE2 -0.00 -0.13 0.09 -0.04 2.99 2.91 2wdlY1 LYS 95 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2wdlY1 ILE 96 H 0.00 0.44 0.11 -0.55 8.25 8.26 2wdlY1 ILE 96 HA 0.00 0.23 0.27 -0.75 4.18 3.93 2wdlY1 ILE 96 HB 0.00 -0.25 -0.02 -0.04 1.89 1.58 2wdlY1 ILE 96 HG12 0.00 0.19 0.02 -0.04 1.49 1.66 2wdlY1 ILE 96 HG13 0.00 0.03 0.19 -0.04 1.21 1.39 2wdlY1 ILE 96 HG23 0.00 0.09 -0.06 -0.04 0.93 0.92 2wdlY1 ILE 96 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.73 2wdlY1 ARG 97 H 0.00 0.24 -0.16 -0.55 8.46 7.99 2wdlY1 ARG 97 HA 0.00 0.10 0.62 -0.75 4.34 4.32 2wdlY1 ARG 97 HB2 0.00 0.11 -0.03 -0.04 1.90 1.94 2wdlY1 ARG 97 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 2wdlY1 ARG 97 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 2wdlY1 ARG 97 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 2wdlY1 ARG 97 HD2 0.00 -0.01 -0.13 -0.04 3.22 3.04 2wdlY1 ARG 97 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2wdlY1 VAL 98 H 0.00 0.15 -0.08 -0.55 8.24 7.76 2wdlY1 VAL 98 HA 0.00 0.01 0.27 -0.75 4.13 3.65 2wdlY1 VAL 98 HB 0.00 0.24 0.31 -0.04 2.12 2.64 2wdlY1 VAL 98 HG13 -0.00 -0.01 0.10 -0.04 0.97 1.01 2wdlY1 VAL 98 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.70 2wdlY1 CYS 99 H 0.00 0.04 -0.21 -0.55 8.50 7.78 2wdlY1 CYS 99 HA -0.00 0.11 0.40 -0.75 4.58 4.34 2wdlY1 CYS 99 HB2 0.00 -0.11 -0.10 -0.04 2.97 2.72 2wdlY1 CYS 99 HB3 -0.00 -0.04 0.07 -0.04 2.97 2.96 2wdlY1 ALA 100 H 0.00 0.26 0.03 -0.55 8.40 8.15 2wdlY1 ALA 100 HA 0.00 0.07 0.52 -0.75 4.34 4.17 2wdlY1 ALA 100 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2wdlY1 LYS 101 H 0.00 -0.01 0.04 -0.55 8.42 7.90 2wdlY1 LYS 101 HA 0.00 0.06 0.18 -0.75 4.32 3.82 2wdlY1 LYS 101 HB2 0.00 -0.13 0.10 -0.04 1.87 1.80 2wdlY1 LYS 101 HB3 -0.00 -0.08 0.03 -0.04 1.79 1.70 2wdlY1 LYS 101 HG2 0.00 0.27 0.09 -0.04 1.46 1.78 2wdlY1 LYS 101 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 2wdlY1 LYS 101 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 2wdlY1 LYS 101 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.67 2wdlY1 LYS 101 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 2wdlY1 LYS 101 HE3 0.00 0.02 0.04 -0.04 2.99 3.01