============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 15 1.000 12.925 7.858 -2.661 -99.200 -91.000 TRP 29 1.040 13.209 -3.677 1.355 -99.200 -91.000 TRP6 29 1.020 12.762 -3.223 3.626 -99.200 -91.000 PHE 52 1.000 -12.190 19.012 0.168 -99.200 -91.000 HIS 70 0.900 10.236 2.392 -9.911 -99.200 -91.000 TRP 71 1.040 10.757 -1.622 -3.968 -99.200 -91.000 TRP6 71 1.020 12.902 -2.161 -3.148 -99.200 -91.000 TYR 83 0.840 7.230 -11.493 -7.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4tA5 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.62 1x4tA5 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.60 1x4tA5 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.03 1x4tA5 SER 2 HA 0.00 0.05 0.54 -0.75 4.49 4.32 1x4tA5 SER 2 HB2 0.00 0.16 -0.23 -0.04 3.95 3.84 1x4tA5 SER 2 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 1x4tA5 SER 3 H -0.00 0.16 0.13 -0.55 8.46 8.21 1x4tA5 SER 3 HA 0.00 0.22 0.91 -0.75 4.49 4.86 1x4tA5 SER 3 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 1x4tA5 SER 3 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 1x4tA5 GLY 4 H -0.00 0.13 0.01 -0.55 8.43 8.02 1x4tA5 GLY 4 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 1x4tA5 GLY 4 HA3 -0.00 0.11 0.42 -0.51 4.01 4.03 1x4tA5 SER 5 H -0.00 0.23 0.15 -0.55 8.46 8.29 1x4tA5 SER 5 HA -0.00 0.17 0.86 -0.75 4.49 4.77 1x4tA5 SER 5 HB2 -0.00 0.06 0.01 -0.04 3.95 3.98 1x4tA5 SER 5 HB3 -0.00 -0.02 -0.14 -0.04 3.93 3.73 1x4tA5 SER 6 H -0.00 0.22 0.16 -0.55 8.46 8.29 1x4tA5 SER 6 HA -0.01 0.19 0.97 -0.75 4.49 4.89 1x4tA5 SER 6 HB2 -0.00 0.00 0.03 -0.04 3.95 3.95 1x4tA5 SER 6 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1x4tA5 GLY 7 H -0.01 0.12 0.16 -0.55 8.43 8.15 1x4tA5 GLY 7 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 1x4tA5 GLY 7 HA3 -0.00 0.16 0.73 -0.51 4.01 4.39 1x4tA5 LYS 8 H -0.00 0.26 0.21 -0.55 8.42 8.33 1x4tA5 LYS 8 HA -0.01 0.13 0.50 -0.75 4.32 4.18 1x4tA5 LYS 8 HB2 -0.02 0.06 -0.33 -0.04 1.87 1.54 1x4tA5 LYS 8 HB3 -0.01 -0.03 -0.10 -0.04 1.79 1.61 1x4tA5 LYS 8 HG2 -0.02 -0.10 -0.04 -0.04 1.46 1.26 1x4tA5 LYS 8 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 1x4tA5 LYS 8 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 1x4tA5 LYS 8 HD3 -0.02 -0.03 -0.10 -0.04 1.68 1.48 1x4tA5 LYS 8 HE2 -0.04 0.02 -0.19 -0.04 2.99 2.74 1x4tA5 LYS 8 HE3 -0.08 0.02 -0.06 -0.04 2.99 2.83 1x4tA5 VAL 9 H -0.00 0.21 0.03 -0.55 8.24 7.93 1x4tA5 VAL 9 HA 0.01 0.11 0.94 -0.75 4.13 4.45 1x4tA5 VAL 9 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1x4tA5 VAL 9 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1x4tA5 VAL 9 HG23 0.01 0.04 -0.19 -0.04 0.95 0.78 1x4tA5 LYS 10 H 0.02 0.10 0.04 -0.55 8.42 8.03 1x4tA5 LYS 10 HA 0.04 0.03 0.30 -0.75 4.32 3.94 1x4tA5 LYS 10 HB2 0.05 -0.00 0.07 -0.04 1.87 1.96 1x4tA5 LYS 10 HB3 0.03 0.01 0.10 -0.04 1.79 1.88 1x4tA5 LYS 10 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1x4tA5 LYS 10 HG3 0.04 0.02 -0.23 -0.04 1.46 1.26 1x4tA5 LYS 10 HD2 0.04 0.01 -0.07 -0.04 1.69 1.62 1x4tA5 LYS 10 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1x4tA5 LYS 10 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 1x4tA5 LYS 10 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 1x4tA5 GLU 11 H 0.14 0.19 0.16 -0.55 8.60 8.54 1x4tA5 GLU 11 HA 0.12 0.05 0.49 -0.75 4.29 4.19 1x4tA5 GLU 11 HB2 0.17 0.25 -0.11 -0.04 2.09 2.35 1x4tA5 GLU 11 HB3 0.41 -0.06 -0.09 -0.04 1.99 2.20 1x4tA5 GLU 11 HG2 0.35 -0.04 -0.07 -0.04 2.34 2.53 1x4tA5 GLU 11 HG3 0.20 0.17 -0.15 -0.04 2.34 2.53 1x4tA5 ARG 12 H 0.06 0.14 0.10 -0.55 8.46 8.22 1x4tA5 ARG 12 HA 0.02 0.08 0.70 -0.75 4.34 4.38 1x4tA5 ARG 12 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1x4tA5 ARG 12 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.81 1x4tA5 ARG 12 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.53 1x4tA5 ARG 12 HG3 -0.10 0.33 -0.25 -0.04 1.67 1.61 1x4tA5 ARG 12 HD2 -0.03 -0.11 0.13 -0.04 3.22 3.16 1x4tA5 ARG 12 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 1x4tA5 ARG 13 H -0.22 0.08 0.17 -0.55 8.46 7.93 1x4tA5 ARG 13 HA -2.22 0.05 0.37 -0.75 4.34 1.79 1x4tA5 ARG 13 HB2 -0.40 -0.03 0.13 -0.04 1.90 1.56 1x4tA5 ARG 13 HB3 -0.22 -0.03 0.14 -0.04 1.80 1.66 1x4tA5 ARG 13 HG2 -0.18 0.29 -0.28 -0.04 1.67 1.46 1x4tA5 ARG 13 HG3 -0.69 -0.09 0.00 -0.04 1.67 0.85 1x4tA5 ARG 13 HD2 0.25 -0.05 -0.06 -0.04 3.22 3.32 1x4tA5 ARG 13 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 1x4tA5 PRO 14 HA -0.07 0.12 0.36 -0.51 4.44 4.34 1x4tA5 PRO 14 HB2 0.05 -0.23 0.07 -0.04 2.28 2.13 1x4tA5 PRO 14 HB3 -0.03 0.08 0.08 -0.04 2.02 2.11 1x4tA5 PRO 14 HG2 0.38 0.01 -0.16 -0.04 2.03 2.22 1x4tA5 PRO 14 HG3 0.07 0.05 -0.03 -0.04 2.03 2.08 1x4tA5 PRO 14 HD2 -1.56 0.06 0.13 -0.04 3.68 2.26 1x4tA5 PRO 14 HD3 -1.19 0.19 0.14 -0.04 3.65 2.75 1x4tA5 PHE 15 H 0.11 -0.06 0.15 -0.55 8.34 7.99 1x4tA5 PHE 15 HA 0.00 0.28 0.88 -0.75 4.62 5.02 1x4tA5 PHE 15 HB2 -0.03 0.05 -0.08 -0.04 3.15 3.04 1x4tA5 PHE 15 HB3 -0.04 -0.03 0.01 -0.04 3.06 2.96 1x4tA5 PHE 15 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1x4tA5 PHE 15 HE2 -0.02 0.00 0.01 -0.04 7.38 7.33 1x4tA5 PHE 15 HZ -0.01 0.00 0.01 -0.04 7.32 7.29 1x4tA5 LEU 16 H 0.05 -0.04 0.13 -0.55 8.37 7.97 1x4tA5 LEU 16 HA -0.17 0.26 0.95 -0.75 4.35 4.63 1x4tA5 LEU 16 HB2 0.00 0.00 0.25 -0.04 1.64 1.85 1x4tA5 LEU 16 HB3 -0.06 -0.09 0.13 -0.04 1.64 1.59 1x4tA5 LEU 16 HG 0.12 -0.01 -0.10 -0.04 1.64 1.60 1x4tA5 LEU 16 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 1x4tA5 LEU 16 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1x4tA5 ALA 17 H -0.47 0.33 0.05 -0.55 8.40 7.76 1x4tA5 ALA 17 HA -0.90 0.05 0.25 -0.75 4.34 2.99 1x4tA5 ALA 17 HB3 -0.73 0.04 0.01 -0.04 1.41 0.68 1x4tA5 SER 18 H -0.17 -0.08 -0.66 -0.55 8.46 7.00 1x4tA5 SER 18 HA -0.05 0.19 0.42 -0.75 4.49 4.30 1x4tA5 SER 18 HB2 -0.04 0.06 -0.03 -0.04 3.95 3.90 1x4tA5 SER 18 HB3 -0.08 -0.00 0.01 -0.04 3.93 3.82 1x4tA5 GLU 19 H -0.04 0.06 -0.06 -0.55 8.60 8.01 1x4tA5 GLU 19 HA 0.02 0.03 0.34 -0.75 4.29 3.93 1x4tA5 GLU 19 HB2 0.02 0.08 0.22 -0.04 2.09 2.36 1x4tA5 GLU 19 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 1x4tA5 GLU 19 HG2 0.00 -0.04 0.09 -0.04 2.34 2.35 1x4tA5 GLU 19 HG3 0.02 -0.05 0.08 -0.04 2.34 2.35 1x4tA5 CYS 20 H 0.07 0.23 -0.53 -0.55 8.50 7.72 1x4tA5 CYS 20 HA 0.16 0.03 0.57 -0.75 4.58 4.59 1x4tA5 CYS 20 HB2 0.33 -0.06 0.01 -0.04 2.97 3.21 1x4tA5 CYS 20 HB3 0.41 0.12 0.15 -0.04 2.97 3.60 1x4tA5 THR 21 H 0.10 0.28 0.19 -0.55 8.28 8.29 1x4tA5 THR 21 HA 0.08 0.21 0.52 -0.75 4.39 4.44 1x4tA5 THR 21 HB 0.05 -0.01 0.22 -0.04 4.32 4.53 1x4tA5 THR 21 HG23 0.04 0.06 0.02 -0.04 1.22 1.30 1x4tA5 GLU 22 H 0.16 0.13 -0.94 -0.55 8.60 7.40 1x4tA5 GLU 22 HA 0.07 0.22 0.94 -0.75 4.29 4.76 1x4tA5 GLU 22 HB2 0.15 -0.01 0.03 -0.04 2.09 2.22 1x4tA5 GLU 22 HB3 0.08 -0.17 -0.05 -0.04 1.99 1.80 1x4tA5 GLU 22 HG2 0.08 0.06 -0.17 -0.04 2.34 2.26 1x4tA5 GLU 22 HG3 0.08 0.01 -0.05 -0.04 2.34 2.35 1x4tA5 LEU 23 H 0.06 0.26 0.14 -0.55 8.37 8.28 1x4tA5 LEU 23 HA 0.10 0.15 0.44 -0.75 4.35 4.28 1x4tA5 LEU 23 HB2 0.05 0.13 0.01 -0.04 1.64 1.78 1x4tA5 LEU 23 HB3 0.04 0.00 0.15 -0.04 1.64 1.78 1x4tA5 LEU 23 HG 0.03 -0.08 -0.38 -0.04 1.64 1.17 1x4tA5 LEU 23 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1x4tA5 LEU 23 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 1x4tA5 PRO 24 HA -0.03 0.11 0.40 -0.51 4.44 4.41 1x4tA5 PRO 24 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 1x4tA5 PRO 24 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1x4tA5 PRO 24 HG2 -0.00 0.03 -0.06 -0.04 2.03 1.96 1x4tA5 PRO 24 HG3 -0.00 0.11 0.04 -0.04 2.03 2.13 1x4tA5 PRO 24 HD2 0.04 -0.08 0.11 -0.04 3.68 3.70 1x4tA5 PRO 24 HD3 0.02 0.22 0.15 -0.04 3.65 3.99 1x4tA5 LYS 25 H 0.02 0.15 -0.92 -0.55 8.42 7.12 1x4tA5 LYS 25 HA -0.30 0.16 0.71 -0.75 4.32 4.14 1x4tA5 LYS 25 HB2 0.16 0.11 0.03 -0.04 1.87 2.13 1x4tA5 LYS 25 HB3 0.24 0.01 -0.03 -0.04 1.79 1.98 1x4tA5 LYS 25 HG2 -0.01 -0.06 -0.19 -0.04 1.46 1.16 1x4tA5 LYS 25 HG3 0.10 0.02 -0.05 -0.04 1.46 1.49 1x4tA5 LYS 25 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 1x4tA5 LYS 25 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1x4tA5 LYS 25 HE2 0.16 0.04 -0.04 -0.04 2.99 3.11 1x4tA5 LYS 25 HE3 0.16 0.00 -0.04 -0.04 2.99 3.07 1x4tA5 ALA 26 H 0.13 0.47 -0.03 -0.55 8.40 8.42 1x4tA5 ALA 26 HA 0.29 0.05 0.48 -0.75 4.34 4.40 1x4tA5 ALA 26 HB3 0.51 0.08 0.07 -0.04 1.41 2.02 1x4tA5 GLU 27 H -0.05 0.21 -0.46 -0.55 8.60 7.76 1x4tA5 GLU 27 HA -0.00 0.09 0.57 -0.75 4.29 4.20 1x4tA5 GLU 27 HB2 -0.06 0.07 0.02 -0.04 2.09 2.07 1x4tA5 GLU 27 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1x4tA5 GLU 27 HG2 0.13 -0.04 -0.03 -0.04 2.34 2.35 1x4tA5 GLU 27 HG3 0.04 0.31 0.07 -0.04 2.34 2.72 1x4tA5 LYS 28 H -0.36 0.23 -0.29 -0.55 8.42 7.44 1x4tA5 LYS 28 HA -0.29 0.06 0.42 -0.75 4.32 3.75 1x4tA5 LYS 28 HB2 -0.48 -0.01 0.08 -0.04 1.87 1.41 1x4tA5 LYS 28 HB3 -0.48 0.14 0.16 -0.04 1.79 1.57 1x4tA5 LYS 28 HG2 -1.86 0.18 0.04 -0.04 1.46 -0.22 1x4tA5 LYS 28 HG3 -1.60 -0.04 -0.27 -0.04 1.46 -0.50 1x4tA5 LYS 28 HD2 -0.64 0.04 0.09 -0.04 1.69 1.14 1x4tA5 LYS 28 HD3 -1.41 -0.01 0.02 -0.04 1.68 0.24 1x4tA5 LYS 28 HE2 -0.93 0.00 -0.06 -0.04 2.99 1.96 1x4tA5 LYS 28 HE3 -0.53 -0.03 -0.02 -0.04 2.99 2.37 1x4tA5 TRP 29 H -0.64 0.27 -0.40 -0.55 7.97 6.66 1x4tA5 TRP 29 HA -0.37 0.10 0.48 -0.75 4.62 4.08 1x4tA5 TRP 29 HB2 -1.73 0.07 0.04 -0.04 3.23 1.58 1x4tA5 TRP 29 HB3 -1.08 -0.02 0.02 -0.04 3.23 2.11 1x4tA5 TRP 29 HD1 -0.54 -0.08 -0.10 -0.04 7.22 6.45 1x4tA5 TRP 29 HE1 0.01 -0.08 -0.09 -0.04 10.20 9.99 1x4tA5 TRP 29 HE3 -0.20 -0.02 -0.02 -0.04 7.59 7.31 1x4tA5 TRP 29 HZ2 -0.01 -0.01 -0.12 -0.04 7.44 7.26 1x4tA5 TRP 29 HZ3 -0.06 0.08 -0.06 -0.04 7.13 7.04 1x4tA5 TRP 29 HH2 -0.02 -0.01 -0.36 -0.04 7.19 6.76 1x4tA5 ARG 30 H -0.31 0.26 -0.36 -0.55 8.46 7.50 1x4tA5 ARG 30 HA -0.19 0.04 0.43 -0.75 4.34 3.87 1x4tA5 ARG 30 HB2 -0.00 0.11 0.14 -0.04 1.90 2.11 1x4tA5 ARG 30 HB3 -0.12 0.12 0.20 -0.04 1.80 1.95 1x4tA5 ARG 30 HG2 -0.10 -0.05 -0.16 -0.04 1.67 1.31 1x4tA5 ARG 30 HG3 0.03 -0.09 0.07 -0.04 1.67 1.64 1x4tA5 ARG 30 HD2 -0.38 -0.01 -0.01 -0.04 3.22 2.78 1x4tA5 ARG 30 HD3 -0.19 0.02 0.02 -0.04 3.22 3.02 1x4tA5 ARG 31 H -0.16 0.50 -0.06 -0.55 8.46 8.18 1x4tA5 ARG 31 HA -0.10 -0.00 0.35 -0.75 4.34 3.83 1x4tA5 ARG 31 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 1x4tA5 ARG 31 HB3 -0.12 0.07 0.12 -0.04 1.80 1.82 1x4tA5 ARG 31 HG2 -0.15 0.19 0.02 -0.04 1.67 1.69 1x4tA5 ARG 31 HG3 -0.09 -0.03 -0.25 -0.04 1.67 1.26 1x4tA5 ARG 31 HD2 -0.12 0.00 -0.00 -0.04 3.22 3.06 1x4tA5 ARG 31 HD3 -0.16 0.01 0.04 -0.04 3.22 3.07 1x4tA5 GLN 32 H -0.10 0.22 -0.74 -0.55 8.47 7.30 1x4tA5 GLN 32 HA -0.02 0.02 0.42 -0.75 4.36 4.02 1x4tA5 GLN 32 HB2 0.01 0.18 0.17 -0.04 2.15 2.48 1x4tA5 GLN 32 HB3 0.05 0.10 0.08 -0.04 2.02 2.20 1x4tA5 GLN 32 HG2 0.02 -0.04 0.07 -0.04 2.40 2.42 1x4tA5 GLN 32 HG3 0.13 0.00 0.04 -0.04 2.39 2.53 1x4tA5 GLN 32 HE21 0.03 -0.00 0.03 -0.04 6.97 6.98 1x4tA5 GLN 32 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 1x4tA5 ILE 33 H -0.06 0.48 -0.10 -0.55 8.25 8.02 1x4tA5 ILE 33 HA 0.01 0.03 0.50 -0.75 4.18 3.97 1x4tA5 ILE 33 HB -0.00 0.07 0.21 -0.04 1.89 2.13 1x4tA5 ILE 33 HG12 0.06 -0.03 0.05 -0.04 1.49 1.53 1x4tA5 ILE 33 HG13 -0.05 0.17 0.13 -0.04 1.21 1.43 1x4tA5 ILE 33 HG23 0.04 -0.03 -0.05 -0.04 0.93 0.85 1x4tA5 ILE 33 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.75 1x4tA5 ILE 34 H -0.04 0.54 -0.02 -0.55 8.25 8.19 1x4tA5 ILE 34 HA -0.02 0.00 0.35 -0.75 4.18 3.76 1x4tA5 ILE 34 HB -0.05 0.12 0.09 -0.04 1.89 2.00 1x4tA5 ILE 34 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 1x4tA5 ILE 34 HG13 -0.05 0.07 0.06 -0.04 1.21 1.25 1x4tA5 ILE 34 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1x4tA5 ILE 34 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.55 1x4tA5 GLY 35 H -0.03 0.44 -0.41 -0.55 8.43 7.88 1x4tA5 GLY 35 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1x4tA5 GLY 35 HA3 -0.02 0.11 0.29 -0.51 4.01 3.89 1x4tA5 GLU 36 H -0.00 0.41 -0.26 -0.55 8.60 8.20 1x4tA5 GLU 36 HA 0.01 0.02 0.47 -0.75 4.29 4.04 1x4tA5 GLU 36 HB2 0.01 0.14 0.19 -0.04 2.09 2.39 1x4tA5 GLU 36 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1x4tA5 GLU 36 HG2 0.01 -0.07 0.03 -0.04 2.34 2.28 1x4tA5 GLU 36 HG3 0.01 0.31 0.16 -0.04 2.34 2.78 1x4tA5 ILE 37 H 0.00 0.55 -0.08 -0.55 8.25 8.17 1x4tA5 ILE 37 HA 0.01 0.01 0.36 -0.75 4.18 3.80 1x4tA5 ILE 37 HB -0.00 0.13 0.13 -0.04 1.89 2.11 1x4tA5 ILE 37 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1x4tA5 ILE 37 HG13 0.01 0.16 -0.03 -0.04 1.21 1.31 1x4tA5 ILE 37 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.79 1x4tA5 ILE 37 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.68 1x4tA5 SER 38 H -0.00 0.51 -0.20 -0.55 8.46 8.22 1x4tA5 SER 38 HA -0.00 0.01 0.44 -0.75 4.49 4.18 1x4tA5 SER 38 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 1x4tA5 SER 38 HB3 -0.01 0.11 0.18 -0.04 3.93 4.18 1x4tA5 LYS 39 H -0.00 0.51 0.01 -0.55 8.42 8.39 1x4tA5 LYS 39 HA 0.00 -0.03 0.34 -0.75 4.32 3.88 1x4tA5 LYS 39 HB2 0.00 0.14 0.16 -0.04 1.87 2.13 1x4tA5 LYS 39 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1x4tA5 LYS 39 HG2 -0.00 -0.01 0.14 -0.04 1.46 1.55 1x4tA5 LYS 39 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1x4tA5 LYS 39 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1x4tA5 LYS 39 HD3 0.00 -0.04 0.08 -0.04 1.68 1.68 1x4tA5 LYS 39 HE2 -0.00 0.02 0.02 -0.04 2.99 2.98 1x4tA5 LYS 39 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.95 1x4tA5 LYS 40 H 0.00 0.32 -0.87 -0.55 8.42 7.31 1x4tA5 LYS 40 HA 0.01 0.02 0.61 -0.75 4.32 4.21 1x4tA5 LYS 40 HB2 0.01 0.20 0.13 -0.04 1.87 2.16 1x4tA5 LYS 40 HB3 0.01 -0.11 -0.03 -0.04 1.79 1.62 1x4tA5 LYS 40 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 1x4tA5 LYS 40 HG3 0.01 0.31 0.00 -0.04 1.46 1.75 1x4tA5 LYS 40 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1x4tA5 LYS 40 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1x4tA5 LYS 40 HE2 0.02 0.04 -0.10 -0.04 2.99 2.91 1x4tA5 LYS 40 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 1x4tA5 VAL 41 H 0.00 0.59 0.22 -0.55 8.24 8.50 1x4tA5 VAL 41 HA 0.00 -0.04 0.40 -0.75 4.13 3.74 1x4tA5 VAL 41 HB 0.00 0.05 0.22 -0.04 2.12 2.35 1x4tA5 VAL 41 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1x4tA5 VAL 41 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 1x4tA5 ALA 42 H 0.00 0.59 -0.30 -0.55 8.40 8.15 1x4tA5 ALA 42 HA 0.00 0.02 0.36 -0.75 4.34 3.96 1x4tA5 ALA 42 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 1x4tA5 GLN 43 H 0.01 0.35 -0.14 -0.55 8.47 8.15 1x4tA5 GLN 43 HA 0.01 -0.00 0.33 -0.75 4.36 3.95 1x4tA5 GLN 43 HB2 0.01 0.13 0.09 -0.04 2.15 2.34 1x4tA5 GLN 43 HB3 0.01 -0.10 0.05 -0.04 2.02 1.95 1x4tA5 GLN 43 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 1x4tA5 GLN 43 HG3 0.01 0.26 0.24 -0.04 2.39 2.86 1x4tA5 GLN 43 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1x4tA5 GLN 43 HE22 0.01 0.07 0.00 -0.04 7.69 7.74 1x4tA5 ILE 44 H 0.01 0.40 -0.54 -0.55 8.25 7.57 1x4tA5 ILE 44 HA 0.01 -0.05 0.57 -0.75 4.18 3.95 1x4tA5 ILE 44 HB 0.00 0.20 0.21 -0.04 1.89 2.27 1x4tA5 ILE 44 HG12 0.01 0.16 -0.02 -0.04 1.49 1.60 1x4tA5 ILE 44 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.14 1x4tA5 ILE 44 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1x4tA5 ILE 44 HD13 0.01 -0.04 0.10 -0.04 0.88 0.91 1x4tA5 GLN 45 H 0.00 0.71 0.16 -0.55 8.47 8.80 1x4tA5 GLN 45 HA 0.00 0.00 0.38 -0.75 4.36 3.99 1x4tA5 GLN 45 HB2 0.00 0.06 0.13 -0.04 2.15 2.31 1x4tA5 GLN 45 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1x4tA5 GLN 45 HG2 0.00 0.11 0.11 -0.04 2.40 2.58 1x4tA5 GLN 45 HG3 0.00 -0.07 -0.06 -0.04 2.39 2.22 1x4tA5 GLN 45 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1x4tA5 GLN 45 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x4tA5 ASN 46 H 0.01 0.44 -0.49 -0.55 8.53 7.94 1x4tA5 ASN 46 HA 0.01 0.05 0.38 -0.75 4.76 4.44 1x4tA5 ASN 46 HB2 0.01 0.13 0.05 -0.04 2.88 3.02 1x4tA5 ASN 46 HB3 0.01 -0.08 -0.06 -0.04 2.79 2.61 1x4tA5 ASN 46 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.88 1x4tA5 ASN 46 HD22 0.00 -0.04 -0.10 -0.04 7.74 7.56 1x4tA5 ALA 47 H 0.01 0.35 -0.26 -0.55 8.40 7.95 1x4tA5 ALA 47 HA 0.01 -0.10 0.37 -0.75 4.34 3.87 1x4tA5 ALA 47 HB3 0.01 0.05 0.04 -0.04 1.41 1.46 1x4tA5 GLY 48 H 0.01 0.13 -0.22 -0.55 8.43 7.81 1x4tA5 GLY 48 HA2 0.01 0.16 0.74 -0.51 4.01 4.41 1x4tA5 GLY 48 HA3 0.01 0.11 0.26 -0.51 4.01 3.88 1x4tA5 LEU 49 H 0.02 -0.03 0.05 -0.55 8.37 7.86 1x4tA5 LEU 49 HA 0.02 0.29 0.95 -0.75 4.35 4.85 1x4tA5 LEU 49 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 1x4tA5 LEU 49 HB3 0.02 0.02 0.10 -0.04 1.64 1.75 1x4tA5 LEU 49 HG 0.02 -0.14 -0.24 -0.04 1.64 1.24 1x4tA5 LEU 49 HD13 0.02 0.07 -0.01 -0.04 0.93 0.96 1x4tA5 LEU 49 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1x4tA5 GLY 50 H 0.03 -0.07 -0.00 -0.55 8.43 7.85 1x4tA5 GLY 50 HA2 0.06 0.06 0.36 -0.51 4.01 3.99 1x4tA5 GLY 50 HA3 0.08 0.29 0.89 -0.51 4.01 4.77 1x4tA5 GLU 51 H 0.08 0.24 0.13 -0.55 8.60 8.51 1x4tA5 GLU 51 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1x4tA5 GLU 51 HB2 -0.04 0.01 0.07 -0.04 2.09 2.08 1x4tA5 GLU 51 HB3 -0.05 0.08 0.07 -0.04 1.99 2.06 1x4tA5 GLU 51 HG2 0.03 -0.01 0.15 -0.04 2.34 2.47 1x4tA5 GLU 51 HG3 0.07 0.00 0.12 -0.04 2.34 2.50 1x4tA5 PHE 52 H 0.31 0.09 -0.25 -0.55 8.34 7.94 1x4tA5 PHE 52 HA 0.00 0.06 0.33 -0.75 4.62 4.26 1x4tA5 PHE 52 HB2 0.00 -0.02 0.04 -0.04 3.15 3.13 1x4tA5 PHE 52 HB3 0.00 0.06 -0.04 -0.04 3.06 3.05 1x4tA5 PHE 52 HD2 0.00 -0.03 0.03 -0.04 7.28 7.24 1x4tA5 PHE 52 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1x4tA5 PHE 52 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 1x4tA5 ARG 53 H 0.15 0.31 -0.32 -0.55 8.46 8.06 1x4tA5 ARG 53 HA 0.07 0.06 0.48 -0.75 4.34 4.20 1x4tA5 ARG 53 HB2 0.06 0.04 -0.09 -0.04 1.90 1.88 1x4tA5 ARG 53 HB3 0.04 -0.01 -0.08 -0.04 1.80 1.71 1x4tA5 ARG 53 HG2 0.07 -0.05 -0.02 -0.04 1.67 1.63 1x4tA5 ARG 53 HG3 0.04 0.09 0.01 -0.04 1.67 1.76 1x4tA5 ARG 53 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.20 1x4tA5 ARG 53 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.19 1x4tA5 ILE 54 H 0.04 0.43 -0.06 -0.55 8.25 8.11 1x4tA5 ILE 54 HA 0.02 0.01 0.32 -0.75 4.18 3.78 1x4tA5 ILE 54 HB 0.01 0.04 0.09 -0.04 1.89 1.99 1x4tA5 ILE 54 HG12 0.01 0.09 0.04 -0.04 1.49 1.60 1x4tA5 ILE 54 HG13 0.02 0.04 0.07 -0.04 1.21 1.30 1x4tA5 ILE 54 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 1x4tA5 ILE 54 HD13 0.03 -0.02 -0.35 -0.04 0.88 0.50 1x4tA5 ARG 55 H 0.00 0.64 -0.44 -0.55 8.46 8.12 1x4tA5 ARG 55 HA -0.01 0.03 0.47 -0.75 4.34 4.07 1x4tA5 ARG 55 HB2 -0.04 0.13 0.09 -0.04 1.90 2.04 1x4tA5 ARG 55 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.68 1x4tA5 ARG 55 HG2 -0.05 0.11 -0.01 -0.04 1.67 1.68 1x4tA5 ARG 55 HG3 -0.12 -0.06 -0.08 -0.04 1.67 1.37 1x4tA5 ARG 55 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.11 1x4tA5 ARG 55 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.10 1x4tA5 ASP 56 H 0.03 0.46 0.03 -0.55 8.40 8.37 1x4tA5 ASP 56 HA 0.02 0.00 0.42 -0.75 4.63 4.31 1x4tA5 ASP 56 HB2 0.05 0.09 0.28 -0.04 2.71 3.09 1x4tA5 ASP 56 HB3 0.03 -0.05 0.03 -0.04 2.70 2.68 1x4tA5 LEU 57 H 0.02 0.62 -0.35 -0.55 8.37 8.11 1x4tA5 LEU 57 HA 0.02 0.07 0.52 -0.75 4.35 4.20 1x4tA5 LEU 57 HB2 0.01 0.08 0.10 -0.04 1.64 1.80 1x4tA5 LEU 57 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 1x4tA5 LEU 57 HG 0.02 -0.00 -0.08 -0.04 1.64 1.54 1x4tA5 LEU 57 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.61 1x4tA5 LEU 57 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1x4tA5 ASN 58 H 0.01 0.60 0.10 -0.55 8.53 8.69 1x4tA5 ASN 58 HA 0.01 -0.03 0.38 -0.75 4.76 4.36 1x4tA5 ASN 58 HB2 0.00 -0.05 0.12 -0.04 2.88 2.91 1x4tA5 ASN 58 HB3 0.00 0.05 0.19 -0.04 2.79 2.99 1x4tA5 ASN 58 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1x4tA5 ASN 58 HD22 -0.01 -0.10 -0.01 -0.04 7.74 7.58 1x4tA5 ASP 59 H 0.01 0.31 -0.86 -0.55 8.40 7.31 1x4tA5 ASP 59 HA 0.01 0.00 0.44 -0.75 4.63 4.32 1x4tA5 ASP 59 HB2 0.00 0.16 0.08 -0.04 2.71 2.92 1x4tA5 ASP 59 HB3 0.01 0.17 0.08 -0.04 2.70 2.92 1x4tA5 GLU 60 H 0.01 0.51 -0.08 -0.55 8.60 8.50 1x4tA5 GLU 60 HA 0.02 0.04 0.55 -0.75 4.29 4.15 1x4tA5 GLU 60 HB2 0.02 0.09 0.14 -0.04 2.09 2.29 1x4tA5 GLU 60 HB3 0.02 -0.07 0.05 -0.04 1.99 1.96 1x4tA5 GLU 60 HG2 0.02 0.21 0.17 -0.04 2.34 2.70 1x4tA5 GLU 60 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 1x4tA5 ILE 61 H 0.01 0.45 -0.13 -0.55 8.25 8.04 1x4tA5 ILE 61 HA 0.01 0.02 0.32 -0.75 4.18 3.78 1x4tA5 ILE 61 HB 0.01 0.19 0.17 -0.04 1.89 2.21 1x4tA5 ILE 61 HG12 0.01 0.13 -0.11 -0.04 1.49 1.48 1x4tA5 ILE 61 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1x4tA5 ILE 61 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1x4tA5 ILE 61 HD13 0.01 -0.03 0.03 -0.04 0.88 0.84 1x4tA5 ASN 62 H 0.01 0.40 -0.15 -0.55 8.53 8.24 1x4tA5 ASN 62 HA 0.00 0.00 0.39 -0.75 4.76 4.40 1x4tA5 ASN 62 HB2 0.01 0.14 0.12 -0.04 2.88 3.11 1x4tA5 ASN 62 HB3 0.01 -0.02 -0.00 -0.04 2.79 2.73 1x4tA5 ASN 62 HD21 0.00 0.24 0.13 -0.04 7.03 7.36 1x4tA5 ASN 62 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 1x4tA5 LYS 63 H 0.01 0.30 -0.24 -0.55 8.42 7.94 1x4tA5 LYS 63 HA 0.02 -0.03 0.39 -0.75 4.32 3.94 1x4tA5 LYS 63 HB2 0.03 0.19 0.20 -0.04 1.87 2.25 1x4tA5 LYS 63 HB3 0.04 -0.05 0.06 -0.04 1.79 1.79 1x4tA5 LYS 63 HG2 0.02 0.09 0.15 -0.04 1.46 1.68 1x4tA5 LYS 63 HG3 0.03 -0.01 0.07 -0.04 1.46 1.51 1x4tA5 LYS 63 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 1x4tA5 LYS 63 HD3 0.03 -0.05 0.05 -0.04 1.68 1.67 1x4tA5 LYS 63 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1x4tA5 LYS 63 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 1x4tA5 LEU 64 H 0.02 0.63 -0.29 -0.55 8.37 8.18 1x4tA5 LEU 64 HA 0.03 0.01 0.52 -0.75 4.35 4.17 1x4tA5 LEU 64 HB2 0.01 0.21 0.16 -0.04 1.64 1.98 1x4tA5 LEU 64 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 1x4tA5 LEU 64 HG 0.03 0.01 -0.05 -0.04 1.64 1.58 1x4tA5 LEU 64 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.64 1x4tA5 LEU 64 HD23 0.03 -0.01 0.03 -0.04 0.89 0.91 1x4tA5 LEU 65 H 0.00 0.60 0.03 -0.55 8.37 8.45 1x4tA5 LEU 65 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 1x4tA5 LEU 65 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1x4tA5 LEU 65 HB3 -0.01 0.13 0.24 -0.04 1.64 1.96 1x4tA5 LEU 65 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 1x4tA5 LEU 65 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1x4tA5 LEU 65 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1x4tA5 ARG 66 H -0.03 0.73 -0.03 -0.55 8.46 8.58 1x4tA5 ARG 66 HA -0.15 0.00 0.37 -0.75 4.34 3.81 1x4tA5 ARG 66 HB2 -0.00 0.18 0.15 -0.04 1.90 2.19 1x4tA5 ARG 66 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.77 1x4tA5 ARG 66 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 1x4tA5 ARG 66 HG3 0.00 0.09 -0.01 -0.04 1.67 1.71 1x4tA5 ARG 66 HD2 0.03 0.01 -0.01 -0.04 3.22 3.22 1x4tA5 ARG 66 HD3 0.07 -0.02 -0.00 -0.04 3.22 3.23 1x4tA5 GLU 67 H -0.03 0.41 -0.24 -0.55 8.60 8.19 1x4tA5 GLU 67 HA 0.01 -0.00 0.37 -0.75 4.29 3.92 1x4tA5 GLU 67 HB2 0.06 0.13 0.18 -0.04 2.09 2.41 1x4tA5 GLU 67 HB3 0.17 0.09 0.05 -0.04 1.99 2.26 1x4tA5 GLU 67 HG2 0.22 0.04 0.04 -0.04 2.34 2.60 1x4tA5 GLU 67 HG3 0.65 -0.08 0.00 -0.04 2.34 2.88 1x4tA5 LYS 68 H -0.02 0.44 -0.50 -0.55 8.42 7.78 1x4tA5 LYS 68 HA 0.21 -0.07 0.56 -0.75 4.32 4.26 1x4tA5 LYS 68 HB2 0.02 0.11 0.19 -0.04 1.87 2.15 1x4tA5 LYS 68 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 1x4tA5 LYS 68 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1x4tA5 LYS 68 HG3 0.05 -0.09 0.11 -0.04 1.46 1.49 1x4tA5 LYS 68 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.57 1x4tA5 LYS 68 HD3 0.00 0.05 -0.02 -0.04 1.68 1.66 1x4tA5 LYS 68 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1x4tA5 LYS 68 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1x4tA5 GLY 69 H -0.21 0.55 0.03 -0.55 8.43 8.26 1x4tA5 GLY 69 HA2 -0.05 0.01 0.35 -0.51 4.01 3.81 1x4tA5 GLY 69 HA3 -0.20 0.07 0.33 -0.51 4.01 3.71 1x4tA5 HIS 70 H -0.48 0.28 -0.67 -0.55 8.41 6.99 1x4tA5 HIS 70 HA -0.09 0.13 0.73 -0.75 4.63 4.64 1x4tA5 HIS 70 HB2 -0.47 0.07 0.07 -0.04 3.26 2.90 1x4tA5 HIS 70 HB3 -0.28 -0.07 0.08 -0.04 3.20 2.88 1x4tA5 HIS 70 HD2 -0.25 -0.03 -0.01 -0.04 6.97 6.63 1x4tA5 HIS 70 HE1 -0.06 -0.03 -0.05 -0.04 7.75 7.56 1x4tA5 TRP 71 H 0.08 0.46 0.11 -0.55 7.97 8.07 1x4tA5 TRP 71 HA 0.09 0.07 0.57 -0.75 4.62 4.60 1x4tA5 TRP 71 HB2 0.02 0.02 0.34 -0.04 3.23 3.57 1x4tA5 TRP 71 HB3 0.08 0.02 0.10 -0.04 3.23 3.38 1x4tA5 TRP 71 HD1 0.01 0.04 -0.18 -0.04 7.22 7.05 1x4tA5 TRP 71 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.08 1x4tA5 TRP 71 HE3 0.15 -0.00 0.11 -0.04 7.59 7.81 1x4tA5 TRP 71 HZ2 -0.21 0.03 -0.23 -0.04 7.44 6.99 1x4tA5 TRP 71 HZ3 0.24 0.06 0.04 -0.04 7.13 7.43 1x4tA5 TRP 71 HH2 -0.01 -0.02 -0.10 -0.04 7.19 7.02 1x4tA5 GLU 72 H 0.27 0.42 0.21 -0.55 8.60 8.95 1x4tA5 GLU 72 HA 0.28 0.02 0.35 -0.75 4.29 4.19 1x4tA5 GLU 72 HB2 0.11 0.26 0.01 -0.04 2.09 2.43 1x4tA5 GLU 72 HB3 0.20 -0.16 -0.19 -0.04 1.99 1.80 1x4tA5 GLU 72 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1x4tA5 GLU 72 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1x4tA5 VAL 73 H 0.14 0.19 -0.98 -0.55 8.24 7.04 1x4tA5 VAL 73 HA 0.09 -0.06 0.71 -0.75 4.13 4.11 1x4tA5 VAL 73 HB 0.06 0.17 0.09 -0.04 2.12 2.40 1x4tA5 VAL 73 HG13 0.04 -0.03 -0.02 -0.04 0.97 0.92 1x4tA5 VAL 73 HG23 0.06 -0.01 0.05 -0.04 0.95 1.00 1x4tA5 ARG 74 H 0.12 0.45 0.05 -0.55 8.46 8.53 1x4tA5 ARG 74 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 1x4tA5 ARG 74 HB2 -0.06 0.10 0.22 -0.04 1.90 2.12 1x4tA5 ARG 74 HB3 0.21 -0.03 0.26 -0.04 1.80 2.20 1x4tA5 ARG 74 HG2 0.02 0.06 0.06 -0.04 1.67 1.76 1x4tA5 ARG 74 HG3 0.13 -0.05 -0.05 -0.04 1.67 1.67 1x4tA5 ARG 74 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 1x4tA5 ARG 74 HD3 -0.09 -0.18 -0.26 -0.04 3.22 2.65 1x4tA5 ILE 75 H 0.21 0.49 -0.39 -0.55 8.25 8.01 1x4tA5 ILE 75 HA 0.16 0.06 0.41 -0.75 4.18 4.05 1x4tA5 ILE 75 HB 0.23 0.15 0.03 -0.04 1.89 2.26 1x4tA5 ILE 75 HG12 0.22 -0.09 -0.29 -0.04 1.49 1.29 1x4tA5 ILE 75 HG13 0.32 0.16 -0.16 -0.04 1.21 1.49 1x4tA5 ILE 75 HG23 0.13 -0.03 -0.04 -0.04 0.93 0.95 1x4tA5 ILE 75 HD13 0.29 -0.01 -0.07 -0.04 0.88 1.04 1x4tA5 LYS 76 H 0.08 0.25 -0.26 -0.55 8.42 7.93 1x4tA5 LYS 76 HA -0.00 0.15 0.41 -0.75 4.32 4.12 1x4tA5 LYS 76 HB2 -0.02 0.11 0.04 -0.04 1.87 1.97 1x4tA5 LYS 76 HB3 0.02 0.06 0.20 -0.04 1.79 2.03 1x4tA5 LYS 76 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.16 1x4tA5 LYS 76 HG3 -0.03 0.09 -0.14 -0.04 1.46 1.34 1x4tA5 LYS 76 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1x4tA5 LYS 76 HD3 -0.01 -0.13 0.03 -0.04 1.68 1.53 1x4tA5 LYS 76 HE2 0.00 0.03 -0.11 -0.04 2.99 2.87 1x4tA5 LYS 76 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1x4tA5 GLU 77 H 0.04 0.53 0.06 -0.55 8.60 8.68 1x4tA5 GLU 77 HA 0.02 0.02 0.33 -0.75 4.29 3.90 1x4tA5 GLU 77 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 1x4tA5 GLU 77 HB3 0.01 -0.03 0.08 -0.04 1.99 2.02 1x4tA5 GLU 77 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 1x4tA5 GLU 77 HG3 0.03 0.28 0.06 -0.04 2.34 2.66 1x4tA5 LEU 78 H 0.05 0.07 -1.02 -0.55 8.37 6.92 1x4tA5 LEU 78 HA 0.04 0.11 0.64 -0.75 4.35 4.38 1x4tA5 LEU 78 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 1x4tA5 LEU 78 HB3 0.06 -0.12 -0.01 -0.04 1.64 1.53 1x4tA5 LEU 78 HG 0.07 0.16 -0.02 -0.04 1.64 1.82 1x4tA5 LEU 78 HD13 0.14 -0.07 -0.21 -0.04 0.93 0.75 1x4tA5 LEU 78 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.83 1x4tA5 GLY 79 H 0.02 0.23 -0.06 -0.55 8.43 8.08 1x4tA5 GLY 79 HA2 0.01 0.02 0.30 -0.51 4.01 3.82 1x4tA5 GLY 79 HA3 0.01 0.12 0.94 -0.51 4.01 4.56 1x4tA5 GLY 80 H 0.02 0.17 0.43 -0.55 8.43 8.49 1x4tA5 GLY 80 HA2 -0.01 0.13 0.84 -0.51 4.01 4.46 1x4tA5 GLY 80 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1x4tA5 PRO 81 HA -0.15 0.09 0.42 -0.51 4.44 4.29 1x4tA5 PRO 81 HB2 -0.69 0.02 -0.10 -0.04 2.28 1.46 1x4tA5 PRO 81 HB3 -0.23 0.05 0.07 -0.04 2.02 1.87 1x4tA5 PRO 81 HG2 -0.57 -0.01 0.00 -0.04 2.03 1.40 1x4tA5 PRO 81 HG3 -0.16 0.05 0.04 -0.04 2.03 1.91 1x4tA5 PRO 81 HD2 -0.03 0.09 0.14 -0.04 3.68 3.84 1x4tA5 PRO 81 HD3 -0.06 0.15 0.15 -0.04 3.65 3.85 1x4tA5 ASP 82 H -0.18 0.16 0.11 -0.55 8.40 7.95 1x4tA5 ASP 82 HA -0.07 0.13 0.79 -0.75 4.63 4.73 1x4tA5 ASP 82 HB2 -0.05 0.09 0.10 -0.04 2.71 2.80 1x4tA5 ASP 82 HB3 -0.06 0.01 0.23 -0.04 2.70 2.84 1x4tA5 TYR 83 H 0.00 0.45 0.18 -0.55 8.29 8.37 1x4tA5 TYR 83 HA 0.02 0.14 0.63 -0.75 4.56 4.60 1x4tA5 TYR 83 HB2 0.05 0.19 0.23 -0.04 3.06 3.49 1x4tA5 TYR 83 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.95 1x4tA5 TYR 83 HD2 0.03 0.04 0.02 -0.04 7.15 7.21 1x4tA5 TYR 83 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1x4tA5 GLY 84 H 0.14 0.20 -0.15 -0.55 8.43 8.08 1x4tA5 GLY 84 HA2 0.08 0.06 0.24 -0.51 4.01 3.88 1x4tA5 GLY 84 HA3 0.07 0.04 0.19 -0.51 4.01 3.80 1x4tA5 LYS 85 H 0.05 -0.06 -0.77 -0.55 8.42 7.09 1x4tA5 LYS 85 HA 0.02 -0.01 0.24 -0.75 4.32 3.82 1x4tA5 LYS 85 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 1x4tA5 LYS 85 HB3 0.03 0.02 -0.04 -0.04 1.79 1.75 1x4tA5 LYS 85 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1x4tA5 LYS 85 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1x4tA5 LYS 85 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1x4tA5 LYS 85 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1x4tA5 LYS 85 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1x4tA5 LYS 85 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1x4tA5 VAL 86 H 0.06 0.23 -0.32 -0.55 8.24 7.66 1x4tA5 VAL 86 HA 0.03 -0.08 0.32 -0.75 4.13 3.64 1x4tA5 VAL 86 HB 0.03 -0.07 0.00 -0.04 2.12 2.04 1x4tA5 VAL 86 HG13 0.07 -0.03 0.07 -0.04 0.97 1.04 1x4tA5 VAL 86 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 1x4tA5 SER 87 H 0.02 0.14 0.19 -0.55 8.46 8.26 1x4tA5 SER 87 HA 0.01 0.04 0.55 -0.75 4.49 4.34 1x4tA5 SER 87 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.85 1x4tA5 SER 87 HB3 0.01 -0.09 -0.01 -0.04 3.93 3.80 1x4tA5 GLY 88 H 0.01 0.24 0.17 -0.55 8.43 8.31 1x4tA5 GLY 88 HA2 0.01 0.13 0.56 -0.51 4.01 4.20 1x4tA5 GLY 88 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 1x4tA5 PRO 89 HA 0.00 0.00 0.48 -0.51 4.44 4.42 1x4tA5 PRO 89 HB2 0.00 -0.05 0.01 -0.04 2.28 2.20 1x4tA5 PRO 89 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1x4tA5 PRO 89 HG2 0.00 0.08 0.12 -0.04 2.03 2.19 1x4tA5 PRO 89 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1x4tA5 PRO 89 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 1x4tA5 PRO 89 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1x4tA5 SER 90 H 0.00 0.16 0.28 -0.55 8.46 8.36 1x4tA5 SER 90 HA 0.00 0.16 0.50 -0.75 4.49 4.39 1x4tA5 SER 90 HB2 0.00 -0.07 0.14 -0.04 3.95 3.98 1x4tA5 SER 90 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 1x4tA5 SER 91 H 0.00 -0.02 0.06 -0.55 8.46 7.96 1x4tA5 SER 91 HA 0.00 0.17 0.60 -0.75 4.49 4.51 1x4tA5 SER 91 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 1x4tA5 SER 91 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 1x4tA5 GLY 92 H 0.00 -0.08 -0.13 -0.55 8.43 7.67 1x4tA5 GLY 92 HA2 0.00 0.14 0.02 -0.51 4.01 3.66 1x4tA5 GLY 92 HA3 0.00 0.21 0.42 -0.51 4.01 4.12