============================================================================= 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 11.785 8.194 -3.037 -99.200 -91.000 TRP 29 1.040 12.964 -3.475 1.480 -99.200 -91.000 TRP6 29 1.020 12.145 -2.750 3.570 -99.200 -91.000 PHE 52 1.000 -13.652 15.946 2.300 -99.200 -91.000 HIS 70 0.900 9.744 2.244 -9.872 -99.200 -91.000 TRP 71 1.040 10.761 -1.568 -3.893 -99.200 -91.000 TRP6 71 1.020 12.942 -1.939 -3.075 -99.200 -91.000 TYR 83 0.840 7.069 -11.931 -6.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4tA1 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.62 1x4tA1 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1x4tA1 SER 2 H 0.00 0.18 0.13 -0.55 8.46 8.23 1x4tA1 SER 2 HA 0.00 0.16 0.75 -0.75 4.49 4.65 1x4tA1 SER 2 HB2 0.00 0.03 -0.22 -0.04 3.95 3.72 1x4tA1 SER 2 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 1x4tA1 SER 3 H 0.00 0.16 0.15 -0.55 8.46 8.23 1x4tA1 SER 3 HA 0.00 0.15 0.83 -0.75 4.49 4.71 1x4tA1 SER 3 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1x4tA1 SER 3 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1x4tA1 GLY 4 H 0.00 0.16 0.02 -0.55 8.43 8.06 1x4tA1 GLY 4 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 1x4tA1 GLY 4 HA3 0.00 0.08 0.36 -0.51 4.01 3.95 1x4tA1 SER 5 H 0.00 0.23 0.14 -0.55 8.46 8.28 1x4tA1 SER 5 HA -0.00 0.18 0.82 -0.75 4.49 4.73 1x4tA1 SER 5 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 1x4tA1 SER 5 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 1x4tA1 SER 6 H -0.00 0.29 0.18 -0.55 8.46 8.38 1x4tA1 SER 6 HA 0.00 0.14 0.71 -0.75 4.49 4.59 1x4tA1 SER 6 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 1x4tA1 SER 6 HB3 -0.00 0.08 -0.13 -0.04 3.93 3.84 1x4tA1 GLY 7 H 0.00 0.10 0.14 -0.55 8.43 8.13 1x4tA1 GLY 7 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1x4tA1 GLY 7 HA3 -0.01 0.18 0.66 -0.51 4.01 4.33 1x4tA1 LYS 8 H 0.01 0.02 0.15 -0.55 8.42 8.04 1x4tA1 LYS 8 HA 0.00 0.26 0.88 -0.75 4.32 4.72 1x4tA1 LYS 8 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.66 1x4tA1 LYS 8 HB3 0.01 0.02 -0.05 -0.04 1.79 1.73 1x4tA1 LYS 8 HG2 0.01 0.05 0.08 -0.04 1.46 1.55 1x4tA1 LYS 8 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 1x4tA1 LYS 8 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1x4tA1 LYS 8 HD3 0.01 0.00 0.11 -0.04 1.68 1.76 1x4tA1 LYS 8 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1x4tA1 LYS 8 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1x4tA1 VAL 9 H 0.01 -0.02 0.14 -0.55 8.24 7.83 1x4tA1 VAL 9 HA 0.01 0.06 0.41 -0.75 4.13 3.86 1x4tA1 VAL 9 HB 0.02 0.15 -0.27 -0.04 2.12 1.97 1x4tA1 VAL 9 HG13 0.03 0.03 -0.12 -0.04 0.97 0.86 1x4tA1 VAL 9 HG23 0.02 0.00 0.10 -0.04 0.95 1.03 1x4tA1 LYS 10 H 0.03 0.12 0.11 -0.55 8.42 8.12 1x4tA1 LYS 10 HA 0.04 0.05 0.46 -0.75 4.32 4.11 1x4tA1 LYS 10 HB2 0.04 0.01 0.03 -0.04 1.87 1.91 1x4tA1 LYS 10 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 1x4tA1 LYS 10 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 1x4tA1 LYS 10 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1x4tA1 LYS 10 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1x4tA1 LYS 10 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1x4tA1 LYS 10 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1x4tA1 LYS 10 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1x4tA1 GLU 11 H 0.12 0.13 0.17 -0.55 8.60 8.48 1x4tA1 GLU 11 HA 0.11 0.19 0.90 -0.75 4.29 4.74 1x4tA1 GLU 11 HB2 0.15 0.02 -0.00 -0.04 2.09 2.22 1x4tA1 GLU 11 HB3 0.38 -0.03 0.04 -0.04 1.99 2.34 1x4tA1 GLU 11 HG2 0.31 -0.02 -0.06 -0.04 2.34 2.52 1x4tA1 GLU 11 HG3 0.32 0.09 -0.28 -0.04 2.34 2.43 1x4tA1 ARG 12 H 0.07 0.16 0.10 -0.55 8.46 8.24 1x4tA1 ARG 12 HA 0.02 0.09 0.73 -0.75 4.34 4.42 1x4tA1 ARG 12 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 1x4tA1 ARG 12 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 1x4tA1 ARG 12 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.53 1x4tA1 ARG 12 HG3 -0.06 0.24 -0.31 -0.04 1.67 1.51 1x4tA1 ARG 12 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 1x4tA1 ARG 12 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1x4tA1 ARG 13 H -0.24 0.11 0.16 -0.55 8.46 7.94 1x4tA1 ARG 13 HA -1.62 0.02 0.36 -0.75 4.34 2.36 1x4tA1 ARG 13 HB2 -1.05 -0.04 0.12 -0.04 1.90 0.88 1x4tA1 ARG 13 HB3 -0.32 -0.01 0.12 -0.04 1.80 1.56 1x4tA1 ARG 13 HG2 -0.34 0.19 -0.17 -0.04 1.67 1.30 1x4tA1 ARG 13 HG3 -1.24 -0.10 0.02 -0.04 1.67 0.31 1x4tA1 ARG 13 HD2 0.00 0.06 -0.04 -0.04 3.22 3.20 1x4tA1 ARG 13 HD3 0.16 -0.04 -0.05 -0.04 3.22 3.25 1x4tA1 PRO 14 HA -0.02 0.12 0.36 -0.51 4.44 4.40 1x4tA1 PRO 14 HB2 0.06 -0.22 0.09 -0.04 2.28 2.17 1x4tA1 PRO 14 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1x4tA1 PRO 14 HG2 0.36 0.03 -0.16 -0.04 2.03 2.22 1x4tA1 PRO 14 HG3 0.10 0.03 -0.02 -0.04 2.03 2.11 1x4tA1 PRO 14 HD2 -1.14 0.06 0.13 -0.04 3.68 2.70 1x4tA1 PRO 14 HD3 -0.59 0.17 0.15 -0.04 3.65 3.34 1x4tA1 PHE 15 H 0.12 -0.05 0.16 -0.55 8.34 8.02 1x4tA1 PHE 15 HA 0.01 0.28 0.89 -0.75 4.62 5.05 1x4tA1 PHE 15 HB2 -0.02 0.04 -0.06 -0.04 3.15 3.06 1x4tA1 PHE 15 HB3 -0.04 -0.03 0.01 -0.04 3.06 2.97 1x4tA1 PHE 15 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.20 1x4tA1 PHE 15 HE2 -0.00 0.00 0.01 -0.04 7.38 7.34 1x4tA1 PHE 15 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1x4tA1 LEU 16 H 0.05 -0.05 0.15 -0.55 8.37 7.97 1x4tA1 LEU 16 HA -0.18 0.26 0.96 -0.75 4.35 4.63 1x4tA1 LEU 16 HB2 -0.01 -0.02 0.25 -0.04 1.64 1.82 1x4tA1 LEU 16 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.58 1x4tA1 LEU 16 HG 0.10 -0.01 -0.12 -0.04 1.64 1.57 1x4tA1 LEU 16 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 1x4tA1 LEU 16 HD23 -0.04 0.02 0.02 -0.04 0.89 0.86 1x4tA1 ALA 17 H -0.46 0.32 0.08 -0.55 8.40 7.80 1x4tA1 ALA 17 HA -1.14 0.04 0.25 -0.75 4.34 2.74 1x4tA1 ALA 17 HB3 -0.69 0.04 0.02 -0.04 1.41 0.73 1x4tA1 SER 18 H -0.19 -0.10 -0.76 -0.55 8.46 6.86 1x4tA1 SER 18 HA -0.07 0.19 0.42 -0.75 4.49 4.28 1x4tA1 SER 18 HB2 -0.07 -0.08 0.00 -0.04 3.95 3.76 1x4tA1 SER 18 HB3 -0.04 0.06 -0.03 -0.04 3.93 3.87 1x4tA1 GLU 19 H -0.06 0.16 -0.04 -0.55 8.60 8.12 1x4tA1 GLU 19 HA 0.01 0.04 0.35 -0.75 4.29 3.94 1x4tA1 GLU 19 HB2 0.01 0.08 0.23 -0.04 2.09 2.36 1x4tA1 GLU 19 HB3 0.04 -0.01 0.00 -0.04 1.99 1.98 1x4tA1 GLU 19 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.37 1x4tA1 GLU 19 HG3 0.02 -0.09 0.11 -0.04 2.34 2.33 1x4tA1 CYS 20 H 0.05 0.20 -0.41 -0.55 8.50 7.80 1x4tA1 CYS 20 HA 0.17 -0.00 0.47 -0.75 4.58 4.47 1x4tA1 CYS 20 HB2 0.42 -0.05 0.03 -0.04 2.97 3.33 1x4tA1 CYS 20 HB3 0.44 0.13 0.16 -0.04 2.97 3.66 1x4tA1 THR 21 H 0.10 0.28 0.27 -0.55 8.28 8.38 1x4tA1 THR 21 HA 0.08 0.21 0.54 -0.75 4.39 4.47 1x4tA1 THR 21 HB 0.05 -0.03 0.24 -0.04 4.32 4.53 1x4tA1 THR 21 HG23 0.04 0.06 0.04 -0.04 1.22 1.31 1x4tA1 GLU 22 H 0.17 0.16 -0.89 -0.55 8.60 7.49 1x4tA1 GLU 22 HA 0.08 0.22 0.97 -0.75 4.29 4.81 1x4tA1 GLU 22 HB2 0.17 -0.02 0.02 -0.04 2.09 2.22 1x4tA1 GLU 22 HB3 0.10 -0.16 -0.05 -0.04 1.99 1.84 1x4tA1 GLU 22 HG2 0.08 0.10 -0.20 -0.04 2.34 2.28 1x4tA1 GLU 22 HG3 0.09 0.00 -0.05 -0.04 2.34 2.34 1x4tA1 LEU 23 H 0.07 0.26 0.12 -0.55 8.37 8.27 1x4tA1 LEU 23 HA 0.11 0.15 0.44 -0.75 4.35 4.30 1x4tA1 LEU 23 HB2 0.06 0.12 0.03 -0.04 1.64 1.81 1x4tA1 LEU 23 HB3 0.05 0.00 0.15 -0.04 1.64 1.80 1x4tA1 LEU 23 HG 0.04 -0.06 -0.36 -0.04 1.64 1.22 1x4tA1 LEU 23 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.92 1x4tA1 LEU 23 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 1x4tA1 PRO 24 HA -0.00 0.12 0.39 -0.51 4.44 4.44 1x4tA1 PRO 24 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1x4tA1 PRO 24 HB3 -0.00 0.08 0.09 -0.04 2.02 2.14 1x4tA1 PRO 24 HG2 0.02 0.03 -0.06 -0.04 2.03 1.97 1x4tA1 PRO 24 HG3 0.01 0.11 0.04 -0.04 2.03 2.15 1x4tA1 PRO 24 HD2 0.05 -0.08 0.11 -0.04 3.68 3.71 1x4tA1 PRO 24 HD3 0.03 0.21 0.15 -0.04 3.65 4.01 1x4tA1 LYS 25 H 0.06 0.16 -0.95 -0.55 8.42 7.14 1x4tA1 LYS 25 HA -0.20 0.15 0.67 -0.75 4.32 4.19 1x4tA1 LYS 25 HB2 0.20 0.15 0.05 -0.04 1.87 2.22 1x4tA1 LYS 25 HB3 0.35 0.00 -0.03 -0.04 1.79 2.06 1x4tA1 LYS 25 HG2 0.04 -0.04 -0.16 -0.04 1.46 1.26 1x4tA1 LYS 25 HG3 0.14 0.02 -0.04 -0.04 1.46 1.54 1x4tA1 LYS 25 HD2 0.10 0.03 -0.04 -0.04 1.69 1.73 1x4tA1 LYS 25 HD3 0.20 -0.01 -0.01 -0.04 1.68 1.82 1x4tA1 LYS 25 HE2 -0.29 -0.02 0.04 -0.04 2.99 2.67 1x4tA1 LYS 25 HE3 -0.08 0.00 -0.16 -0.04 2.99 2.71 1x4tA1 ALA 26 H 0.18 0.49 -0.01 -0.55 8.40 8.51 1x4tA1 ALA 26 HA 0.14 0.03 0.50 -0.75 4.34 4.27 1x4tA1 ALA 26 HB3 0.55 0.07 0.09 -0.04 1.41 2.08 1x4tA1 GLU 27 H -0.01 0.20 -0.54 -0.55 8.60 7.70 1x4tA1 GLU 27 HA 0.04 0.11 0.51 -0.75 4.29 4.19 1x4tA1 GLU 27 HB2 -0.04 0.08 -0.00 -0.04 2.09 2.09 1x4tA1 GLU 27 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1x4tA1 GLU 27 HG2 0.12 -0.02 -0.03 -0.04 2.34 2.37 1x4tA1 GLU 27 HG3 0.06 0.27 0.04 -0.04 2.34 2.67 1x4tA1 LYS 28 H -0.32 0.25 -0.38 -0.55 8.42 7.42 1x4tA1 LYS 28 HA -0.27 0.15 0.74 -0.75 4.32 4.19 1x4tA1 LYS 28 HB2 -0.43 -0.01 0.10 -0.04 1.87 1.48 1x4tA1 LYS 28 HB3 -0.39 0.10 0.09 -0.04 1.79 1.55 1x4tA1 LYS 28 HG2 -1.26 0.29 0.14 -0.04 1.46 0.59 1x4tA1 LYS 28 HG3 -1.47 -0.05 -0.35 -0.04 1.46 -0.45 1x4tA1 LYS 28 HD2 -0.52 0.02 0.04 -0.04 1.69 1.19 1x4tA1 LYS 28 HD3 -1.00 -0.01 0.02 -0.04 1.68 0.64 1x4tA1 LYS 28 HE2 -0.56 -0.02 -0.01 -0.04 2.99 2.37 1x4tA1 LYS 28 HE3 -1.08 -0.02 -0.05 -0.04 2.99 1.79 1x4tA1 TRP 29 H -0.49 0.28 -0.14 -0.55 7.97 7.08 1x4tA1 TRP 29 HA -0.42 0.10 0.51 -0.75 4.62 4.05 1x4tA1 TRP 29 HB2 -1.61 0.05 0.09 -0.04 3.23 1.72 1x4tA1 TRP 29 HB3 -1.53 0.00 0.06 -0.04 3.23 1.73 1x4tA1 TRP 29 HD1 -0.48 -0.08 -0.30 -0.04 7.22 6.32 1x4tA1 TRP 29 HE1 -0.06 -0.06 -0.06 -0.04 10.20 9.98 1x4tA1 TRP 29 HE3 -0.26 -0.02 0.03 -0.04 7.59 7.30 1x4tA1 TRP 29 HZ2 -0.04 -0.01 -0.14 -0.04 7.44 7.22 1x4tA1 TRP 29 HZ3 -0.08 0.03 0.00 -0.04 7.13 7.04 1x4tA1 TRP 29 HH2 -0.04 0.06 -0.25 -0.04 7.19 6.92 1x4tA1 ARG 30 H -0.21 0.18 -0.54 -0.55 8.46 7.33 1x4tA1 ARG 30 HA -0.08 0.11 0.59 -0.75 4.34 4.21 1x4tA1 ARG 30 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 1x4tA1 ARG 30 HB3 0.05 0.21 0.06 -0.04 1.80 2.08 1x4tA1 ARG 30 HG2 -0.13 0.22 0.02 -0.04 1.67 1.74 1x4tA1 ARG 30 HG3 -0.21 0.00 -0.27 -0.04 1.67 1.15 1x4tA1 ARG 30 HD2 -0.23 -0.09 -0.02 -0.04 3.22 2.84 1x4tA1 ARG 30 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 1x4tA1 ARG 31 H -0.16 0.21 -0.25 -0.55 8.46 7.71 1x4tA1 ARG 31 HA -0.12 0.09 0.51 -0.75 4.34 4.06 1x4tA1 ARG 31 HB2 -0.12 -0.00 0.09 -0.04 1.90 1.83 1x4tA1 ARG 31 HB3 -0.16 0.12 0.15 -0.04 1.80 1.88 1x4tA1 ARG 31 HG2 -0.16 0.17 0.12 -0.04 1.67 1.76 1x4tA1 ARG 31 HG3 -0.11 -0.04 -0.25 -0.04 1.67 1.23 1x4tA1 ARG 31 HD2 -0.14 0.06 0.09 -0.04 3.22 3.19 1x4tA1 ARG 31 HD3 -0.16 -0.00 0.06 -0.04 3.22 3.07 1x4tA1 GLN 32 H -0.11 0.34 -0.24 -0.55 8.47 7.92 1x4tA1 GLN 32 HA -0.04 0.05 0.39 -0.75 4.36 4.01 1x4tA1 GLN 32 HB2 -0.04 0.16 0.16 -0.04 2.15 2.39 1x4tA1 GLN 32 HB3 0.08 0.07 0.02 -0.04 2.02 2.15 1x4tA1 GLN 32 HG2 0.15 0.01 0.02 -0.04 2.40 2.54 1x4tA1 GLN 32 HG3 0.05 -0.02 0.01 -0.04 2.39 2.38 1x4tA1 GLN 32 HE21 -0.05 0.02 0.03 -0.04 6.97 6.93 1x4tA1 GLN 32 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.60 1x4tA1 ILE 33 H -0.04 0.21 -0.56 -0.55 8.25 7.31 1x4tA1 ILE 33 HA 0.02 0.07 0.49 -0.75 4.18 4.00 1x4tA1 ILE 33 HB 0.01 0.11 0.12 -0.04 1.89 2.09 1x4tA1 ILE 33 HG12 0.06 -0.03 0.05 -0.04 1.49 1.52 1x4tA1 ILE 33 HG13 -0.02 0.04 0.08 -0.04 1.21 1.27 1x4tA1 ILE 33 HG23 0.04 -0.02 -0.01 -0.04 0.93 0.90 1x4tA1 ILE 33 HD13 0.06 -0.03 -0.01 -0.04 0.88 0.86 1x4tA1 ILE 34 H -0.04 0.31 -0.23 -0.55 8.25 7.74 1x4tA1 ILE 34 HA -0.02 0.03 0.41 -0.75 4.18 3.85 1x4tA1 ILE 34 HB -0.05 0.15 0.19 -0.04 1.89 2.13 1x4tA1 ILE 34 HG12 -0.04 -0.03 0.06 -0.04 1.49 1.43 1x4tA1 ILE 34 HG13 -0.05 0.20 0.18 -0.04 1.21 1.50 1x4tA1 ILE 34 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1x4tA1 ILE 34 HD13 -0.12 -0.01 -0.03 -0.04 0.88 0.68 1x4tA1 GLY 35 H -0.03 0.45 -0.18 -0.55 8.43 8.13 1x4tA1 GLY 35 HA2 -0.02 0.01 0.37 -0.51 4.01 3.87 1x4tA1 GLY 35 HA3 -0.02 0.09 0.28 -0.51 4.01 3.85 1x4tA1 GLU 36 H -0.00 0.29 -0.46 -0.55 8.60 7.88 1x4tA1 GLU 36 HA 0.01 0.03 0.44 -0.75 4.29 4.01 1x4tA1 GLU 36 HB2 0.01 0.16 0.17 -0.04 2.09 2.40 1x4tA1 GLU 36 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1x4tA1 GLU 36 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1x4tA1 GLU 36 HG3 0.02 0.32 0.15 -0.04 2.34 2.78 1x4tA1 ILE 37 H 0.00 0.56 -0.03 -0.55 8.25 8.23 1x4tA1 ILE 37 HA 0.01 -0.00 0.36 -0.75 4.18 3.79 1x4tA1 ILE 37 HB -0.00 0.10 0.17 -0.04 1.89 2.11 1x4tA1 ILE 37 HG12 0.01 -0.03 0.00 -0.04 1.49 1.43 1x4tA1 ILE 37 HG13 0.01 0.24 0.10 -0.04 1.21 1.52 1x4tA1 ILE 37 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1x4tA1 ILE 37 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 1x4tA1 SER 38 H -0.00 0.55 -0.16 -0.55 8.46 8.30 1x4tA1 SER 38 HA -0.00 0.01 0.41 -0.75 4.49 4.15 1x4tA1 SER 38 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 1x4tA1 SER 38 HB3 -0.01 0.11 0.15 -0.04 3.93 4.15 1x4tA1 LYS 39 H -0.00 0.55 -0.06 -0.55 8.42 8.35 1x4tA1 LYS 39 HA -0.00 -0.03 0.36 -0.75 4.32 3.90 1x4tA1 LYS 39 HB2 0.00 0.16 0.17 -0.04 1.87 2.16 1x4tA1 LYS 39 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 1x4tA1 LYS 39 HG2 -0.00 0.06 0.17 -0.04 1.46 1.65 1x4tA1 LYS 39 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1x4tA1 LYS 39 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1x4tA1 LYS 39 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.67 1x4tA1 LYS 39 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x4tA1 LYS 39 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1x4tA1 LYS 40 H 0.00 0.41 -0.67 -0.55 8.42 7.61 1x4tA1 LYS 40 HA 0.00 0.02 0.63 -0.75 4.32 4.22 1x4tA1 LYS 40 HB2 0.00 0.20 0.15 -0.04 1.87 2.18 1x4tA1 LYS 40 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.63 1x4tA1 LYS 40 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.33 1x4tA1 LYS 40 HG3 0.01 0.24 -0.04 -0.04 1.46 1.64 1x4tA1 LYS 40 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1x4tA1 LYS 40 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1x4tA1 LYS 40 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 1x4tA1 LYS 40 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.87 1x4tA1 VAL 41 H -0.00 0.63 0.17 -0.55 8.24 8.49 1x4tA1 VAL 41 HA -0.00 -0.03 0.40 -0.75 4.13 3.74 1x4tA1 VAL 41 HB -0.00 0.11 0.25 -0.04 2.12 2.43 1x4tA1 VAL 41 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1x4tA1 VAL 41 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 1x4tA1 ALA 42 H -0.00 0.55 -0.32 -0.55 8.40 8.08 1x4tA1 ALA 42 HA -0.00 0.04 0.40 -0.75 4.34 4.02 1x4tA1 ALA 42 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1x4tA1 GLN 43 H -0.00 0.35 -0.09 -0.55 8.47 8.18 1x4tA1 GLN 43 HA -0.01 -0.00 0.35 -0.75 4.36 3.95 1x4tA1 GLN 43 HB2 -0.00 0.11 0.09 -0.04 2.15 2.31 1x4tA1 GLN 43 HB3 -0.00 -0.09 0.07 -0.04 2.02 1.96 1x4tA1 GLN 43 HG2 0.00 -0.05 0.11 -0.04 2.40 2.42 1x4tA1 GLN 43 HG3 0.00 0.26 0.25 -0.04 2.39 2.86 1x4tA1 GLN 43 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 1x4tA1 GLN 43 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1x4tA1 ILE 44 H -0.01 0.40 -0.56 -0.55 8.25 7.54 1x4tA1 ILE 44 HA -0.02 -0.05 0.55 -0.75 4.18 3.90 1x4tA1 ILE 44 HB -0.01 0.20 0.16 -0.04 1.89 2.20 1x4tA1 ILE 44 HG12 -0.01 0.13 -0.01 -0.04 1.49 1.56 1x4tA1 ILE 44 HG13 -0.01 -0.03 -0.03 -0.04 1.21 1.11 1x4tA1 ILE 44 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1x4tA1 ILE 44 HD13 -0.02 -0.04 0.09 -0.04 0.88 0.88 1x4tA1 GLN 45 H -0.01 0.56 0.07 -0.55 8.47 8.54 1x4tA1 GLN 45 HA -0.01 0.00 0.40 -0.75 4.36 4.00 1x4tA1 GLN 45 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 1x4tA1 GLN 45 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 1x4tA1 GLN 45 HG2 -0.01 0.14 0.13 -0.04 2.40 2.63 1x4tA1 GLN 45 HG3 -0.01 -0.08 -0.04 -0.04 2.39 2.23 1x4tA1 GLN 45 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1x4tA1 GLN 45 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 1x4tA1 ASN 46 H -0.01 0.41 -0.41 -0.55 8.53 7.97 1x4tA1 ASN 46 HA -0.01 0.05 0.37 -0.75 4.76 4.42 1x4tA1 ASN 46 HB2 -0.01 0.16 0.11 -0.04 2.88 3.09 1x4tA1 ASN 46 HB3 -0.01 -0.11 -0.06 -0.04 2.79 2.57 1x4tA1 ASN 46 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.90 1x4tA1 ASN 46 HD22 -0.00 -0.03 -0.09 -0.04 7.74 7.58 1x4tA1 ALA 47 H -0.03 0.29 -0.14 -0.55 8.40 7.97 1x4tA1 ALA 47 HA -0.05 -0.08 0.34 -0.75 4.34 3.81 1x4tA1 ALA 47 HB3 -0.03 0.06 0.04 -0.04 1.41 1.44 1x4tA1 GLY 48 H -0.03 0.10 -0.17 -0.55 8.43 7.78 1x4tA1 GLY 48 HA2 -0.03 0.20 0.78 -0.51 4.01 4.44 1x4tA1 GLY 48 HA3 -0.02 0.10 0.24 -0.51 4.01 3.82 1x4tA1 LEU 49 H -0.07 0.00 0.04 -0.55 8.37 7.79 1x4tA1 LEU 49 HA -0.01 0.28 0.92 -0.75 4.35 4.78 1x4tA1 LEU 49 HB2 -0.07 -0.05 0.05 -0.04 1.64 1.53 1x4tA1 LEU 49 HB3 -0.01 0.03 0.10 -0.04 1.64 1.72 1x4tA1 LEU 49 HG -0.02 -0.14 -0.10 -0.04 1.64 1.34 1x4tA1 LEU 49 HD13 -0.01 0.07 0.02 -0.04 0.93 0.97 1x4tA1 LEU 49 HD23 0.01 0.03 -0.01 -0.04 0.89 0.87 1x4tA1 GLY 50 H -0.19 -0.04 -0.05 -0.55 8.43 7.60 1x4tA1 GLY 50 HA2 -0.40 0.06 0.34 -0.51 4.01 3.50 1x4tA1 GLY 50 HA3 -1.11 0.29 0.87 -0.51 4.01 3.55 1x4tA1 GLU 51 H -0.39 0.24 0.12 -0.55 8.60 8.03 1x4tA1 GLU 51 HA -0.18 0.08 0.36 -0.75 4.29 3.79 1x4tA1 GLU 51 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.09 1x4tA1 GLU 51 HB3 -0.06 0.08 0.06 -0.04 1.99 2.04 1x4tA1 GLU 51 HG2 -0.11 0.00 0.14 -0.04 2.34 2.33 1x4tA1 GLU 51 HG3 -0.07 0.00 0.13 -0.04 2.34 2.36 1x4tA1 PHE 52 H -0.41 0.11 -0.18 -0.55 8.34 7.31 1x4tA1 PHE 52 HA 0.00 0.05 0.32 -0.75 4.62 4.25 1x4tA1 PHE 52 HB2 0.00 0.07 -0.06 -0.04 3.15 3.12 1x4tA1 PHE 52 HB3 0.00 0.03 0.08 -0.04 3.06 3.14 1x4tA1 PHE 52 HD2 0.00 0.03 -0.02 -0.04 7.28 7.26 1x4tA1 PHE 52 HE2 0.00 0.10 0.07 -0.04 7.38 7.51 1x4tA1 PHE 52 HZ 0.00 0.06 0.05 -0.04 7.32 7.39 1x4tA1 ARG 53 H -0.50 0.29 -0.43 -0.55 8.46 7.26 1x4tA1 ARG 53 HA 0.08 0.05 0.47 -0.75 4.34 4.18 1x4tA1 ARG 53 HB2 -0.19 0.13 -0.12 -0.04 1.90 1.68 1x4tA1 ARG 53 HB3 -0.03 -0.04 -0.08 -0.04 1.80 1.61 1x4tA1 ARG 53 HG2 0.28 -0.04 -0.02 -0.04 1.67 1.84 1x4tA1 ARG 53 HG3 0.08 0.08 0.01 -0.04 1.67 1.80 1x4tA1 ARG 53 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.19 1x4tA1 ARG 53 HD3 0.10 -0.02 0.00 -0.04 3.22 3.26 1x4tA1 ILE 54 H -0.16 0.41 -0.01 -0.55 8.25 7.94 1x4tA1 ILE 54 HA -0.04 0.00 0.34 -0.75 4.18 3.73 1x4tA1 ILE 54 HB -0.09 0.05 0.10 -0.04 1.89 1.91 1x4tA1 ILE 54 HG12 -0.07 0.09 0.04 -0.04 1.49 1.51 1x4tA1 ILE 54 HG13 -0.07 0.02 0.07 -0.04 1.21 1.18 1x4tA1 ILE 54 HG23 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1x4tA1 ILE 54 HD13 -0.17 -0.02 -0.33 -0.04 0.88 0.32 1x4tA1 ARG 55 H -0.04 0.72 -0.37 -0.55 8.46 8.22 1x4tA1 ARG 55 HA -0.00 0.01 0.40 -0.75 4.34 3.99 1x4tA1 ARG 55 HB2 0.03 0.15 0.08 -0.04 1.90 2.13 1x4tA1 ARG 55 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 1x4tA1 ARG 55 HG2 -0.02 0.13 -0.07 -0.04 1.67 1.68 1x4tA1 ARG 55 HG3 0.02 -0.06 -0.13 -0.04 1.67 1.46 1x4tA1 ARG 55 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1x4tA1 ARG 55 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.10 1x4tA1 ASP 56 H 0.03 0.47 -0.02 -0.55 8.40 8.33 1x4tA1 ASP 56 HA 0.03 -0.00 0.41 -0.75 4.63 4.31 1x4tA1 ASP 56 HB2 0.06 0.14 0.24 -0.04 2.71 3.10 1x4tA1 ASP 56 HB3 0.04 0.02 0.09 -0.04 2.70 2.81 1x4tA1 LEU 57 H 0.01 0.58 -0.23 -0.55 8.37 8.18 1x4tA1 LEU 57 HA 0.01 0.03 0.45 -0.75 4.35 4.10 1x4tA1 LEU 57 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 1x4tA1 LEU 57 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 1x4tA1 LEU 57 HG 0.01 0.04 -0.03 -0.04 1.64 1.62 1x4tA1 LEU 57 HD13 -0.01 -0.03 -0.25 -0.04 0.93 0.60 1x4tA1 LEU 57 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1x4tA1 ASN 58 H -0.00 0.64 0.11 -0.55 8.53 8.73 1x4tA1 ASN 58 HA 0.00 -0.04 0.36 -0.75 4.76 4.33 1x4tA1 ASN 58 HB2 -0.00 0.11 0.16 -0.04 2.88 3.11 1x4tA1 ASN 58 HB3 0.00 -0.05 0.02 -0.04 2.79 2.73 1x4tA1 ASN 58 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 1x4tA1 ASN 58 HD22 -0.02 -0.05 0.00 -0.04 7.74 7.64 1x4tA1 ASP 59 H 0.01 0.52 -0.51 -0.55 8.40 7.87 1x4tA1 ASP 59 HA 0.01 -0.03 0.39 -0.75 4.63 4.25 1x4tA1 ASP 59 HB2 0.02 0.13 0.11 -0.04 2.71 2.92 1x4tA1 ASP 59 HB3 0.02 0.17 0.12 -0.04 2.70 2.97 1x4tA1 GLU 60 H 0.02 0.53 -0.08 -0.55 8.60 8.52 1x4tA1 GLU 60 HA 0.03 0.01 0.53 -0.75 4.29 4.10 1x4tA1 GLU 60 HB2 0.02 0.07 0.16 -0.04 2.09 2.29 1x4tA1 GLU 60 HB3 0.03 -0.08 0.04 -0.04 1.99 1.94 1x4tA1 GLU 60 HG2 0.02 0.25 0.21 -0.04 2.34 2.78 1x4tA1 GLU 60 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1x4tA1 ILE 61 H 0.01 0.64 -0.04 -0.55 8.25 8.31 1x4tA1 ILE 61 HA 0.01 -0.02 0.33 -0.75 4.18 3.75 1x4tA1 ILE 61 HB 0.01 0.23 0.17 -0.04 1.89 2.25 1x4tA1 ILE 61 HG12 0.00 0.12 -0.26 -0.04 1.49 1.32 1x4tA1 ILE 61 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.08 1x4tA1 ILE 61 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1x4tA1 ILE 61 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1x4tA1 ASN 62 H 0.01 0.46 -0.29 -0.55 8.53 8.17 1x4tA1 ASN 62 HA 0.00 0.00 0.47 -0.75 4.76 4.48 1x4tA1 ASN 62 HB2 0.01 0.19 0.15 -0.04 2.88 3.19 1x4tA1 ASN 62 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 1x4tA1 ASN 62 HD21 0.01 0.17 0.05 -0.04 7.03 7.22 1x4tA1 ASN 62 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1x4tA1 LYS 63 H 0.02 0.36 -0.05 -0.55 8.42 8.20 1x4tA1 LYS 63 HA 0.02 -0.02 0.41 -0.75 4.32 3.97 1x4tA1 LYS 63 HB2 0.03 0.11 0.23 -0.04 1.87 2.20 1x4tA1 LYS 63 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 1x4tA1 LYS 63 HG2 0.03 0.13 0.18 -0.04 1.46 1.76 1x4tA1 LYS 63 HG3 0.04 -0.03 0.05 -0.04 1.46 1.49 1x4tA1 LYS 63 HD2 0.05 -0.04 0.07 -0.04 1.69 1.73 1x4tA1 LYS 63 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1x4tA1 LYS 63 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 1x4tA1 LYS 63 HE3 0.09 0.00 0.03 -0.04 2.99 3.08 1x4tA1 LEU 64 H 0.02 0.66 -0.35 -0.55 8.37 8.15 1x4tA1 LEU 64 HA 0.03 0.04 0.53 -0.75 4.35 4.19 1x4tA1 LEU 64 HB2 0.01 0.17 0.10 -0.04 1.64 1.88 1x4tA1 LEU 64 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 1x4tA1 LEU 64 HG 0.03 -0.00 -0.07 -0.04 1.64 1.56 1x4tA1 LEU 64 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 1x4tA1 LEU 64 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1x4tA1 LEU 65 H -0.00 0.53 0.02 -0.55 8.37 8.37 1x4tA1 LEU 65 HA -0.02 -0.01 0.48 -0.75 4.35 4.06 1x4tA1 LEU 65 HB2 -0.01 0.00 0.14 -0.04 1.64 1.74 1x4tA1 LEU 65 HB3 -0.01 0.10 0.30 -0.04 1.64 1.99 1x4tA1 LEU 65 HG -0.04 -0.01 -0.31 -0.04 1.64 1.24 1x4tA1 LEU 65 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1x4tA1 LEU 65 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 1x4tA1 ARG 66 H -0.04 0.78 0.05 -0.55 8.46 8.70 1x4tA1 ARG 66 HA -0.16 -0.00 0.35 -0.75 4.34 3.77 1x4tA1 ARG 66 HB2 -0.01 0.13 0.11 -0.04 1.90 2.09 1x4tA1 ARG 66 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.77 1x4tA1 ARG 66 HG2 0.02 -0.03 0.04 -0.04 1.67 1.65 1x4tA1 ARG 66 HG3 -0.00 0.06 0.04 -0.04 1.67 1.73 1x4tA1 ARG 66 HD2 0.03 0.00 -0.06 -0.04 3.22 3.16 1x4tA1 ARG 66 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1x4tA1 GLU 67 H -0.08 0.34 -0.50 -0.55 8.60 7.82 1x4tA1 GLU 67 HA -0.07 0.01 0.41 -0.75 4.29 3.89 1x4tA1 GLU 67 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 1x4tA1 GLU 67 HB3 0.13 0.09 0.10 -0.04 1.99 2.27 1x4tA1 GLU 67 HG2 0.19 0.03 0.04 -0.04 2.34 2.56 1x4tA1 GLU 67 HG3 0.62 -0.08 -0.02 -0.04 2.34 2.82 1x4tA1 LYS 68 H -0.03 0.48 -0.14 -0.55 8.42 8.16 1x4tA1 LYS 68 HA 0.20 -0.06 0.53 -0.75 4.32 4.23 1x4tA1 LYS 68 HB2 0.02 0.11 0.23 -0.04 1.87 2.20 1x4tA1 LYS 68 HB3 -0.01 0.07 0.15 -0.04 1.79 1.97 1x4tA1 LYS 68 HG2 0.05 -0.13 0.02 -0.04 1.46 1.36 1x4tA1 LYS 68 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 1x4tA1 LYS 68 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1x4tA1 LYS 68 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 1x4tA1 LYS 68 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1x4tA1 LYS 68 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 1x4tA1 GLY 69 H -0.18 0.57 -0.05 -0.55 8.43 8.22 1x4tA1 GLY 69 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.80 1x4tA1 GLY 69 HA3 -0.14 0.09 0.29 -0.51 4.01 3.75 1x4tA1 HIS 70 H -0.40 0.29 -0.84 -0.55 8.41 6.90 1x4tA1 HIS 70 HA -0.11 0.11 0.73 -0.75 4.63 4.61 1x4tA1 HIS 70 HB2 -0.47 0.10 0.13 -0.04 3.26 2.98 1x4tA1 HIS 70 HB3 -0.31 -0.11 0.10 -0.04 3.20 2.83 1x4tA1 HIS 70 HD2 -0.25 -0.06 0.01 -0.04 6.97 6.61 1x4tA1 HIS 70 HE1 -0.06 -0.07 -0.03 -0.04 7.75 7.55 1x4tA1 TRP 71 H 0.09 0.51 0.19 -0.55 7.97 8.22 1x4tA1 TRP 71 HA 0.08 0.07 0.58 -0.75 4.62 4.61 1x4tA1 TRP 71 HB2 0.03 0.01 0.28 -0.04 3.23 3.51 1x4tA1 TRP 71 HB3 0.09 0.03 0.03 -0.04 3.23 3.33 1x4tA1 TRP 71 HD1 -0.00 0.04 -0.20 -0.04 7.22 7.02 1x4tA1 TRP 71 HE1 -0.07 0.04 -0.08 -0.04 10.20 10.05 1x4tA1 TRP 71 HE3 0.14 0.00 0.08 -0.04 7.59 7.78 1x4tA1 TRP 71 HZ2 -0.26 0.03 -0.22 -0.04 7.44 6.94 1x4tA1 TRP 71 HZ3 0.18 0.06 0.02 -0.04 7.13 7.35 1x4tA1 TRP 71 HH2 -0.10 -0.04 -0.09 -0.04 7.19 6.92 1x4tA1 GLU 72 H 0.27 0.43 0.21 -0.55 8.60 8.97 1x4tA1 GLU 72 HA 0.26 0.05 0.34 -0.75 4.29 4.19 1x4tA1 GLU 72 HB2 0.13 0.21 -0.04 -0.04 2.09 2.35 1x4tA1 GLU 72 HB3 0.20 -0.23 -0.21 -0.04 1.99 1.71 1x4tA1 GLU 72 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1x4tA1 GLU 72 HG3 0.07 -0.00 0.07 -0.04 2.34 2.44 1x4tA1 VAL 73 H 0.13 0.22 -0.87 -0.55 8.24 7.17 1x4tA1 VAL 73 HA 0.08 -0.08 0.74 -0.75 4.13 4.12 1x4tA1 VAL 73 HB 0.06 0.23 0.12 -0.04 2.12 2.49 1x4tA1 VAL 73 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 1x4tA1 VAL 73 HG23 0.05 -0.03 0.02 -0.04 0.95 0.94 1x4tA1 ARG 74 H 0.09 0.47 -0.03 -0.55 8.46 8.43 1x4tA1 ARG 74 HA 0.03 -0.02 0.44 -0.75 4.34 4.03 1x4tA1 ARG 74 HB2 -0.09 0.01 0.22 -0.04 1.90 2.00 1x4tA1 ARG 74 HB3 0.08 -0.02 0.35 -0.04 1.80 2.16 1x4tA1 ARG 74 HG2 -0.05 0.05 0.05 -0.04 1.67 1.68 1x4tA1 ARG 74 HG3 0.10 -0.06 -0.12 -0.04 1.67 1.55 1x4tA1 ARG 74 HD2 -0.01 -0.08 0.05 -0.04 3.22 3.15 1x4tA1 ARG 74 HD3 -0.10 -0.14 -0.16 -0.04 3.22 2.78 1x4tA1 ILE 75 H 0.18 0.47 -0.49 -0.55 8.25 7.86 1x4tA1 ILE 75 HA 0.15 0.05 0.46 -0.75 4.18 4.09 1x4tA1 ILE 75 HB 0.20 0.13 -0.00 -0.04 1.89 2.18 1x4tA1 ILE 75 HG12 0.23 -0.13 -0.30 -0.04 1.49 1.25 1x4tA1 ILE 75 HG13 0.32 0.17 -0.10 -0.04 1.21 1.55 1x4tA1 ILE 75 HG23 0.14 -0.03 -0.05 -0.04 0.93 0.95 1x4tA1 ILE 75 HD13 0.25 -0.03 -0.17 -0.04 0.88 0.89 1x4tA1 LYS 76 H 0.08 0.28 -0.20 -0.55 8.42 8.03 1x4tA1 LYS 76 HA 0.02 0.25 0.42 -0.75 4.32 4.26 1x4tA1 LYS 76 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1x4tA1 LYS 76 HB3 0.03 0.08 0.25 -0.04 1.79 2.12 1x4tA1 LYS 76 HG2 0.01 0.03 -0.30 -0.04 1.46 1.15 1x4tA1 LYS 76 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.44 1x4tA1 LYS 76 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.57 1x4tA1 LYS 76 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 1x4tA1 LYS 76 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1x4tA1 LYS 76 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1x4tA1 GLU 77 H 0.04 0.44 -0.03 -0.55 8.60 8.50 1x4tA1 GLU 77 HA 0.02 0.06 0.42 -0.75 4.29 4.04 1x4tA1 GLU 77 HB2 0.02 0.08 0.05 -0.04 2.09 2.20 1x4tA1 GLU 77 HB3 0.01 -0.03 0.09 -0.04 1.99 2.02 1x4tA1 GLU 77 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1x4tA1 GLU 77 HG3 0.02 0.23 0.02 -0.04 2.34 2.58 1x4tA1 LEU 78 H 0.05 0.14 -0.65 -0.55 8.37 7.36 1x4tA1 LEU 78 HA 0.04 0.10 0.58 -0.75 4.35 4.31 1x4tA1 LEU 78 HB2 0.08 0.07 0.10 -0.04 1.64 1.85 1x4tA1 LEU 78 HB3 0.06 -0.11 0.01 -0.04 1.64 1.56 1x4tA1 LEU 78 HG 0.06 0.17 0.04 -0.04 1.64 1.87 1x4tA1 LEU 78 HD13 0.14 -0.03 -0.12 -0.04 0.93 0.88 1x4tA1 LEU 78 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1x4tA1 GLY 79 H 0.03 0.15 -0.31 -0.55 8.43 7.75 1x4tA1 GLY 79 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1x4tA1 GLY 79 HA3 0.02 0.13 0.93 -0.51 4.01 4.58 1x4tA1 GLY 80 H 0.03 0.24 0.28 -0.55 8.43 8.44 1x4tA1 GLY 80 HA2 0.01 0.13 0.85 -0.51 4.01 4.49 1x4tA1 GLY 80 HA3 0.04 -0.01 0.37 -0.51 4.01 3.90 1x4tA1 PRO 81 HA -0.10 0.09 0.42 -0.51 4.44 4.34 1x4tA1 PRO 81 HB2 -0.49 0.02 -0.06 -0.04 2.28 1.72 1x4tA1 PRO 81 HB3 -0.14 0.04 0.09 -0.04 2.02 1.96 1x4tA1 PRO 81 HG2 0.04 -0.01 -0.04 -0.04 2.03 1.98 1x4tA1 PRO 81 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 1x4tA1 PRO 81 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 1x4tA1 PRO 81 HD3 0.01 0.13 0.15 -0.04 3.65 3.90 1x4tA1 ASP 82 H -0.22 0.17 0.14 -0.55 8.40 7.95 1x4tA1 ASP 82 HA -0.05 0.18 1.03 -0.75 4.63 5.04 1x4tA1 ASP 82 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.68 1x4tA1 ASP 82 HB3 -0.06 0.10 0.06 -0.04 2.70 2.76 1x4tA1 TYR 83 H 0.08 0.36 0.23 -0.55 8.29 8.41 1x4tA1 TYR 83 HA 0.02 0.24 0.92 -0.75 4.56 4.98 1x4tA1 TYR 83 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 1x4tA1 TYR 83 HB3 0.03 0.01 0.02 -0.04 2.98 3.01 1x4tA1 TYR 83 HD2 0.03 0.04 -0.01 -0.04 7.15 7.16 1x4tA1 TYR 83 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1x4tA1 GLY 84 H 0.12 0.09 -0.02 -0.55 8.43 8.07 1x4tA1 GLY 84 HA2 0.08 0.21 0.67 -0.51 4.01 4.46 1x4tA1 GLY 84 HA3 0.07 0.06 0.17 -0.51 4.01 3.80 1x4tA1 LYS 85 H 0.04 -0.07 -0.03 -0.55 8.42 7.80 1x4tA1 LYS 85 HA 0.02 0.15 0.29 -0.75 4.32 4.03 1x4tA1 LYS 85 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1x4tA1 LYS 85 HB3 0.00 -0.12 0.02 -0.04 1.79 1.66 1x4tA1 LYS 85 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 1x4tA1 LYS 85 HG3 0.00 0.09 -0.38 -0.04 1.46 1.14 1x4tA1 LYS 85 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 1x4tA1 LYS 85 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1x4tA1 LYS 85 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1x4tA1 LYS 85 HE3 0.00 0.04 -0.09 -0.04 2.99 2.91 1x4tA1 VAL 86 H 0.01 -0.06 -0.46 -0.55 8.24 7.19 1x4tA1 VAL 86 HA 0.01 0.06 0.32 -0.75 4.13 3.77 1x4tA1 VAL 86 HB 0.01 -0.01 -0.05 -0.04 2.12 2.03 1x4tA1 VAL 86 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.90 1x4tA1 VAL 86 HG23 0.04 -0.03 -0.15 -0.04 0.95 0.77 1x4tA1 SER 87 H 0.04 0.01 -0.50 -0.55 8.46 7.46 1x4tA1 SER 87 HA 0.03 -0.07 0.47 -0.75 4.49 4.16 1x4tA1 SER 87 HB2 0.05 -0.03 0.12 -0.04 3.95 4.05 1x4tA1 SER 87 HB3 0.04 0.04 0.25 -0.04 3.93 4.23 1x4tA1 GLY 88 H 0.01 0.09 0.27 -0.55 8.43 8.26 1x4tA1 GLY 88 HA2 0.01 -0.11 0.35 -0.51 4.01 3.75 1x4tA1 GLY 88 HA3 0.01 0.12 0.68 -0.51 4.01 4.31 1x4tA1 PRO 89 HA 0.01 0.06 0.40 -0.51 4.44 4.39 1x4tA1 PRO 89 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1x4tA1 PRO 89 HB3 0.01 -0.01 0.12 -0.04 2.02 2.09 1x4tA1 PRO 89 HG2 0.01 0.05 -0.08 -0.04 2.03 1.96 1x4tA1 PRO 89 HG3 0.01 -0.00 0.04 -0.04 2.03 2.03 1x4tA1 PRO 89 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1x4tA1 PRO 89 HD3 0.01 0.06 0.16 -0.04 3.65 3.84 1x4tA1 SER 90 H 0.01 0.05 0.13 -0.55 8.46 8.10 1x4tA1 SER 90 HA 0.01 0.20 0.69 -0.75 4.49 4.63 1x4tA1 SER 90 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 1x4tA1 SER 90 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1x4tA1 SER 91 H 0.01 0.29 0.15 -0.55 8.46 8.36 1x4tA1 SER 91 HA 0.01 0.11 0.81 -0.75 4.49 4.66 1x4tA1 SER 91 HB2 0.01 0.05 -0.19 -0.04 3.95 3.78 1x4tA1 SER 91 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 1x4tA1 GLY 92 H 0.00 0.18 0.02 -0.55 8.43 8.08 1x4tA1 GLY 92 HA2 -0.00 0.04 0.16 -0.51 4.01 3.70 1x4tA1 GLY 92 HA3 0.00 0.28 0.76 -0.51 4.01 4.54