============================================================================= 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. TYR 11 0.840 84.587 -46.906 12.968 -99.200 -91.000 PHE 12 1.000 84.051 -42.408 11.456 -99.200 -91.000 TYR 35 0.840 107.487 -54.143 17.373 -99.200 -91.000 TYR 66 0.840 96.667 -40.198 17.101 -99.200 -91.000 PHE 70 1.000 90.054 -41.736 14.962 -99.200 -91.000 HIS 92 0.900 99.568 -41.791 6.455 -99.200 -91.000 HIS 102 0.900 112.192 -41.435 15.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iU1 SER 9 HA 0.03 -0.12 0.16 -0.75 4.49 3.81 1s1iU1 SER 9 HB2 0.03 0.04 0.01 -0.04 3.95 4.00 1s1iU1 SER 9 HB3 0.04 -0.10 0.20 -0.04 3.93 4.03 1s1iU1 SER 10 H 0.02 0.22 0.14 -0.55 8.46 8.29 1s1iU1 SER 10 HA 0.01 0.04 0.30 -0.75 4.49 4.07 1s1iU1 SER 10 HB2 0.01 0.26 -0.05 -0.04 3.95 4.12 1s1iU1 SER 10 HB3 0.00 -0.04 0.16 -0.04 3.93 4.01 1s1iU1 ASP 11 H 0.02 -0.03 -0.65 -0.55 8.40 7.19 1s1iU1 ASP 11 HA 0.01 0.11 0.34 -0.75 4.63 4.33 1s1iU1 ASP 11 HB2 0.02 0.05 -0.06 -0.04 2.71 2.67 1s1iU1 ASP 11 HB3 0.02 -0.13 -0.10 -0.04 2.70 2.45 1s1iU1 ARG 12 H 0.02 0.44 -0.18 -0.55 8.46 8.18 1s1iU1 ARG 12 HA 0.01 0.14 0.35 -0.75 4.34 4.09 1s1iU1 ARG 12 HB2 0.01 -0.12 -0.10 -0.04 1.90 1.65 1s1iU1 ARG 12 HB3 0.01 -0.25 0.21 -0.04 1.80 1.73 1s1iU1 ARG 12 HG2 0.01 -0.01 0.14 -0.04 1.67 1.77 1s1iU1 ARG 12 HG3 0.01 0.58 0.07 -0.04 1.67 2.29 1s1iU1 ARG 12 HD2 0.01 0.04 0.00 -0.04 3.22 3.23 1s1iU1 ARG 12 HD3 0.01 -0.11 -0.02 -0.04 3.22 3.07 1s1iU1 ARG 13 H 0.02 0.12 0.10 -0.55 8.46 8.14 1s1iU1 ARG 13 HA 0.02 0.11 0.38 -0.75 4.34 4.09 1s1iU1 ARG 13 HB2 0.02 -0.10 0.14 -0.04 1.90 1.92 1s1iU1 ARG 13 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.71 1s1iU1 ARG 13 HG2 0.02 0.04 0.05 -0.04 1.67 1.74 1s1iU1 ARG 13 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 1s1iU1 ARG 13 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1s1iU1 ARG 13 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1s1iU1 LYS 14 H 0.03 0.03 -0.14 -0.55 8.42 7.79 1s1iU1 LYS 14 HA 0.05 -0.09 0.30 -0.75 4.32 3.83 1s1iU1 LYS 14 HB2 0.02 0.00 -0.03 -0.04 1.87 1.83 1s1iU1 LYS 14 HB3 0.03 0.06 -0.05 -0.04 1.79 1.79 1s1iU1 LYS 14 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1s1iU1 LYS 14 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 1s1iU1 LYS 14 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1s1iU1 LYS 14 HD3 0.02 0.09 0.03 -0.04 1.68 1.78 1s1iU1 LYS 14 HE2 0.06 -0.10 0.28 -0.04 2.99 3.18 1s1iU1 LYS 14 HE3 0.04 0.14 0.14 -0.04 2.99 3.26 1s1iU1 ALA 15 H 0.07 0.11 0.12 -0.55 8.40 8.16 1s1iU1 ALA 15 HA 0.16 0.12 0.36 -0.75 4.34 4.22 1s1iU1 ALA 15 HB3 0.06 0.06 0.20 -0.04 1.41 1.69 1s1iU1 ARG 16 H 0.23 0.05 -0.32 -0.55 8.46 7.87 1s1iU1 ARG 16 HA -0.10 0.02 0.23 -0.75 4.34 3.73 1s1iU1 ARG 16 HB2 -0.02 0.21 0.47 -0.04 1.90 2.52 1s1iU1 ARG 16 HB3 0.05 0.22 -0.02 -0.04 1.80 2.01 1s1iU1 ARG 16 HG2 0.23 -0.09 0.03 -0.04 1.67 1.79 1s1iU1 ARG 16 HG3 0.02 0.01 0.02 -0.04 1.67 1.67 1s1iU1 ARG 16 HD2 0.14 -0.03 -0.85 -0.04 3.22 2.44 1s1iU1 ARG 16 HD3 0.05 -0.04 -0.11 -0.04 3.22 3.07 1s1iU1 LYS 17 H 0.09 0.91 -0.02 -0.55 8.42 8.85 1s1iU1 LYS 17 HA 0.12 0.09 0.46 -0.75 4.32 4.23 1s1iU1 LYS 17 HB2 0.06 0.01 -0.06 -0.04 1.87 1.84 1s1iU1 LYS 17 HB3 0.06 0.03 -0.03 -0.04 1.79 1.80 1s1iU1 LYS 17 HG2 0.06 0.19 -1.33 -0.04 1.46 0.34 1s1iU1 LYS 17 HG3 0.07 -0.62 0.07 -0.04 1.46 0.94 1s1iU1 LYS 17 HD2 0.04 0.04 -0.13 -0.04 1.69 1.60 1s1iU1 LYS 17 HD3 0.03 -0.07 -0.09 -0.04 1.68 1.51 1s1iU1 LYS 17 HE2 0.03 0.04 -0.06 -0.04 2.99 2.96 1s1iU1 LYS 17 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1s1iU1 ALA 18 H 0.09 -0.01 -0.13 -0.55 8.40 7.80 1s1iU1 ALA 18 HA 0.06 0.23 0.65 -0.75 4.34 4.54 1s1iU1 ALA 18 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1s1iU1 TYR 19 H 0.12 0.14 -0.35 -0.55 8.29 7.64 1s1iU1 TYR 19 HA -0.20 0.15 0.59 -0.75 4.56 4.34 1s1iU1 TYR 19 HB2 -0.09 -0.39 -0.44 -0.04 3.06 2.11 1s1iU1 TYR 19 HB3 -0.41 -0.18 0.20 -0.04 2.98 2.55 1s1iU1 TYR 19 HD2 -0.89 -0.09 -0.16 -0.04 7.15 5.98 1s1iU1 TYR 19 HE2 -0.30 0.02 -0.04 -0.04 6.85 6.49 1s1iU1 PHE 20 H 0.20 0.37 0.15 -0.55 8.34 8.51 1s1iU1 PHE 20 HA 0.29 0.16 0.48 -0.75 4.62 4.80 1s1iU1 PHE 20 HB2 0.10 0.01 0.15 -0.04 3.15 3.38 1s1iU1 PHE 20 HB3 0.13 -0.01 0.09 -0.04 3.06 3.23 1s1iU1 PHE 20 HD2 0.13 0.12 0.11 -0.04 7.28 7.59 1s1iU1 PHE 20 HE2 -0.16 0.01 0.03 -0.04 7.38 7.22 1s1iU1 PHE 20 HZ -0.20 0.01 0.02 -0.04 7.32 7.10 1s1iU1 THR 21 H 0.19 0.12 -0.08 -0.55 8.28 7.95 1s1iU1 THR 21 HA 0.13 0.23 0.88 -0.75 4.39 4.88 1s1iU1 THR 21 HB 0.09 0.01 0.28 -0.04 4.32 4.65 1s1iU1 THR 21 HG23 0.06 -0.02 0.04 -0.04 1.22 1.26 1s1iU1 ALA 22 H 0.11 0.55 -0.21 -0.55 8.40 8.30 1s1iU1 ALA 22 HA 0.04 -0.11 0.34 -0.75 4.34 3.85 1s1iU1 ALA 22 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 1s1iU1 PRO 23 HA 0.02 0.17 0.25 -0.51 4.44 4.36 1s1iU1 PRO 23 HB2 0.01 -0.04 0.17 -0.04 2.28 2.38 1s1iU1 PRO 23 HB3 0.01 0.14 0.18 -0.04 2.02 2.30 1s1iU1 PRO 23 HG2 0.00 -0.38 0.16 -0.04 2.03 1.78 1s1iU1 PRO 23 HG3 -0.01 0.16 0.08 -0.04 2.03 2.22 1s1iU1 PRO 23 HD2 -0.02 0.19 -0.07 -0.04 3.68 3.74 1s1iU1 PRO 23 HD3 -0.02 0.18 -0.12 -0.04 3.65 3.65 1s1iU1 SER 24 H 0.01 0.18 0.08 -0.55 8.46 8.18 1s1iU1 SER 24 HA 0.01 0.23 0.53 -0.75 4.49 4.50 1s1iU1 SER 24 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 1s1iU1 SER 24 HB3 0.01 0.06 0.18 -0.04 3.93 4.14 1s1iU1 SER 25 H 0.02 -0.15 -0.54 -0.55 8.46 7.24 1s1iU1 SER 25 HA 0.03 0.31 1.02 -0.75 4.49 5.10 1s1iU1 SER 25 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.89 1s1iU1 SER 25 HB3 0.01 -0.04 0.03 -0.04 3.93 3.88 1s1iU1 GLN 26 H 0.01 -0.05 0.07 -0.55 8.47 7.96 1s1iU1 GLN 26 HA -0.02 0.08 0.50 -0.75 4.36 4.17 1s1iU1 GLN 26 HB2 -0.03 -0.12 0.11 -0.04 2.15 2.07 1s1iU1 GLN 26 HB3 -0.03 0.21 0.07 -0.04 2.02 2.23 1s1iU1 GLN 26 HG2 -0.13 0.11 -0.03 -0.04 2.40 2.31 1s1iU1 GLN 26 HG3 -0.08 -0.05 0.08 -0.04 2.39 2.31 1s1iU1 GLN 26 HE21 -0.13 -0.03 -0.03 -0.04 6.97 6.74 1s1iU1 GLN 26 HE22 -0.15 0.00 -0.02 -0.04 7.69 7.48 1s1iU1 ARG 27 H 0.07 0.04 -0.31 -0.55 8.46 7.70 1s1iU1 ARG 27 HA 0.53 0.14 0.21 -0.75 4.34 4.47 1s1iU1 ARG 27 HB2 -0.14 0.14 0.03 -0.04 1.90 1.89 1s1iU1 ARG 27 HB3 0.02 0.05 0.05 -0.04 1.80 1.89 1s1iU1 ARG 27 HG2 0.01 0.11 -0.80 -0.04 1.67 0.94 1s1iU1 ARG 27 HG3 0.05 -0.07 -0.17 -0.04 1.67 1.44 1s1iU1 ARG 27 HD2 0.09 0.06 -0.15 -0.04 3.22 3.18 1s1iU1 ARG 27 HD3 0.04 -0.25 -0.52 -0.04 3.22 2.46 1s1iU1 ARG 28 H 0.03 0.07 -0.75 -0.55 8.46 7.26 1s1iU1 ARG 28 HA -0.04 0.02 0.39 -0.75 4.34 3.96 1s1iU1 ARG 28 HB2 0.04 -0.04 0.02 -0.04 1.90 1.88 1s1iU1 ARG 28 HB3 0.05 -0.04 0.07 -0.04 1.80 1.84 1s1iU1 ARG 28 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 1s1iU1 ARG 28 HG3 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1s1iU1 ARG 28 HD2 0.02 -0.06 0.00 -0.04 3.22 3.14 1s1iU1 ARG 28 HD3 0.02 0.03 0.07 -0.04 3.22 3.31 1s1iU1 VAL 29 H -0.04 0.31 -0.04 -0.55 8.24 7.92 1s1iU1 VAL 29 HA -0.06 0.10 0.56 -0.75 4.13 3.98 1s1iU1 VAL 29 HB -0.10 -0.09 -0.00 -0.04 2.12 1.89 1s1iU1 VAL 29 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 1s1iU1 VAL 29 HG23 -0.14 0.11 -0.06 -0.04 0.95 0.82 1s1iU1 LEU 30 H -0.12 0.07 -0.04 -0.55 8.37 7.73 1s1iU1 LEU 30 HA -0.22 -0.07 0.34 -0.75 4.35 3.64 1s1iU1 LEU 30 HB2 -0.68 -0.04 0.18 -0.04 1.64 1.05 1s1iU1 LEU 30 HB3 -1.00 0.23 0.20 -0.04 1.64 1.03 1s1iU1 LEU 30 HG -0.41 -0.10 0.10 -0.04 1.64 1.19 1s1iU1 LEU 30 HD13 -2.04 -0.01 0.02 -0.04 0.93 -1.14 1s1iU1 LEU 30 HD23 -0.19 -0.01 0.07 -0.04 0.89 0.72 1s1iU1 LEU 31 H -0.09 0.50 -0.65 -0.55 8.37 7.58 1s1iU1 LEU 31 HA 0.00 0.24 1.17 -0.75 4.35 5.01 1s1iU1 LEU 31 HB2 -0.48 0.05 0.17 -0.04 1.64 1.34 1s1iU1 LEU 31 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 1s1iU1 LEU 31 HG 0.04 -0.03 -0.18 -0.04 1.64 1.43 1s1iU1 LEU 31 HD13 0.08 -0.10 -0.36 -0.04 0.93 0.51 1s1iU1 LEU 31 HD23 0.10 0.29 -0.11 -0.04 0.89 1.12 1s1iU1 SER 32 H 0.01 0.34 -0.11 -0.55 8.46 8.16 1s1iU1 SER 32 HA 0.04 0.27 0.86 -0.75 4.49 4.91 1s1iU1 SER 32 HB2 0.02 0.02 -0.16 -0.04 3.95 3.79 1s1iU1 SER 32 HB3 -0.01 -0.03 -0.18 -0.04 3.93 3.67 1s1iU1 ALA 33 H 0.05 0.49 0.26 -0.55 8.40 8.65 1s1iU1 ALA 33 HA 0.04 0.22 0.96 -0.75 4.34 4.80 1s1iU1 ALA 33 HB3 0.05 0.02 -0.13 -0.04 1.41 1.31 1s1iU1 PRO 34 HA 0.01 0.21 0.82 -0.51 4.44 4.98 1s1iU1 PRO 34 HB2 -0.00 0.02 0.16 -0.04 2.28 2.42 1s1iU1 PRO 34 HB3 -0.00 0.02 0.23 -0.04 2.02 2.22 1s1iU1 PRO 34 HG2 -0.01 0.09 0.14 -0.04 2.03 2.21 1s1iU1 PRO 34 HG3 0.00 -0.03 0.06 -0.04 2.03 2.02 1s1iU1 PRO 34 HD2 -0.00 0.53 0.37 -0.04 3.68 4.53 1s1iU1 PRO 34 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1s1iU1 LEU 35 H 0.01 0.36 0.31 -0.55 8.37 8.50 1s1iU1 LEU 35 HA 0.05 0.04 0.62 -0.75 4.35 4.31 1s1iU1 LEU 35 HB2 -0.01 0.08 0.01 -0.04 1.64 1.68 1s1iU1 LEU 35 HB3 0.04 -0.34 -0.10 -0.04 1.64 1.19 1s1iU1 LEU 35 HG 0.16 -0.11 -0.14 -0.04 1.64 1.51 1s1iU1 LEU 35 HD13 0.05 0.06 -0.53 -0.04 0.93 0.46 1s1iU1 LEU 35 HD23 -0.15 0.22 -0.11 -0.04 0.89 0.80 1s1iU1 SER 36 H 0.03 -0.01 0.18 -0.55 8.46 8.12 1s1iU1 SER 36 HA 0.00 0.20 0.54 -0.75 4.49 4.48 1s1iU1 SER 36 HB2 0.01 -0.08 0.22 -0.04 3.95 4.05 1s1iU1 SER 36 HB3 0.01 0.13 0.23 -0.04 3.93 4.26 1s1iU1 LYS 37 H -0.00 0.20 0.08 -0.55 8.42 8.15 1s1iU1 LYS 37 HA -0.02 0.27 0.83 -0.75 4.32 4.65 1s1iU1 LYS 37 HB2 -0.01 0.02 0.22 -0.04 1.87 2.06 1s1iU1 LYS 37 HB3 -0.01 0.09 0.07 -0.04 1.79 1.90 1s1iU1 LYS 37 HG2 -0.01 0.04 0.03 -0.04 1.46 1.49 1s1iU1 LYS 37 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1s1iU1 LYS 37 HD2 -0.00 -0.03 -0.42 -0.04 1.69 1.20 1s1iU1 LYS 37 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 1s1iU1 LYS 37 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1s1iU1 LYS 37 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1s1iU1 GLU 38 H 0.00 -0.32 -0.15 -0.55 8.60 7.59 1s1iU1 GLU 38 HA -0.00 0.21 0.70 -0.75 4.29 4.43 1s1iU1 GLU 38 HB2 0.01 0.06 0.00 -0.04 2.09 2.11 1s1iU1 GLU 38 HB3 0.00 0.05 -0.09 -0.04 1.99 1.91 1s1iU1 GLU 38 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 1s1iU1 GLU 38 HG3 0.01 -0.34 0.08 -0.04 2.34 2.05 1s1iU1 LEU 39 H 0.02 -0.26 0.04 -0.55 8.37 7.61 1s1iU1 LEU 39 HA 0.10 0.21 0.37 -0.75 4.35 4.28 1s1iU1 LEU 39 HB2 0.07 -0.05 0.06 -0.04 1.64 1.68 1s1iU1 LEU 39 HB3 0.05 -0.30 0.06 -0.04 1.64 1.41 1s1iU1 LEU 39 HG 0.31 0.24 -0.08 -0.04 1.64 2.07 1s1iU1 LEU 39 HD13 0.26 0.02 0.01 -0.04 0.93 1.17 1s1iU1 LEU 39 HD23 0.14 -0.04 -0.05 -0.04 0.89 0.90 1s1iU1 ARG 40 H -0.04 -0.17 -0.43 -0.55 8.46 7.27 1s1iU1 ARG 40 HA -0.16 0.25 0.55 -0.75 4.34 4.23 1s1iU1 ARG 40 HB2 -0.09 -0.02 0.02 -0.04 1.90 1.76 1s1iU1 ARG 40 HB3 -0.06 0.12 0.10 -0.04 1.80 1.93 1s1iU1 ARG 40 HG2 -0.07 0.03 -0.30 -0.04 1.67 1.29 1s1iU1 ARG 40 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.47 1s1iU1 ARG 40 HD2 -0.03 0.10 -0.15 -0.04 3.22 3.10 1s1iU1 ARG 40 HD3 -0.03 0.08 -0.09 -0.04 3.22 3.13 1s1iU1 ALA 41 H -0.07 -0.11 -0.50 -0.55 8.40 7.18 1s1iU1 ALA 41 HA -0.10 0.01 0.30 -0.75 4.34 3.80 1s1iU1 ALA 41 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.36 1s1iU1 GLN 42 H 0.00 0.03 0.06 -0.55 8.47 8.02 1s1iU1 GLN 42 HA 0.06 -0.08 0.31 -0.75 4.36 3.90 1s1iU1 GLN 42 HB2 0.09 -0.07 0.17 -0.04 2.15 2.29 1s1iU1 GLN 42 HB3 0.05 -0.08 -0.06 -0.04 2.02 1.89 1s1iU1 GLN 42 HG2 0.08 0.00 -0.09 -0.04 2.40 2.35 1s1iU1 GLN 42 HG3 0.29 0.11 0.09 -0.04 2.39 2.85 1s1iU1 GLN 42 HE21 0.09 0.00 -0.19 -0.04 6.97 6.83 1s1iU1 GLN 42 HE22 0.04 -0.08 -0.26 -0.04 7.69 7.34 1s1iU1 TYR 43 H -0.01 -0.17 -0.66 -0.55 8.29 6.90 1s1iU1 TYR 43 HA -0.00 -0.22 0.29 -0.75 4.56 3.87 1s1iU1 TYR 43 HB2 0.00 -0.06 0.13 -0.04 3.06 3.09 1s1iU1 TYR 43 HB3 -0.00 0.12 0.51 -0.04 2.98 3.57 1s1iU1 TYR 43 HD2 -0.00 0.07 -0.28 -0.04 7.15 6.89 1s1iU1 TYR 43 HE2 0.00 -0.13 -0.04 -0.04 6.85 6.64 1s1iU1 GLY 44 H -0.04 -0.07 0.10 -0.55 8.43 7.88 1s1iU1 GLY 44 HA2 -0.24 0.33 0.46 -0.51 4.01 4.04 1s1iU1 GLY 44 HA3 -0.11 -0.11 0.34 -0.51 4.01 3.62 1s1iU1 ILE 45 H -0.22 0.21 0.11 -0.55 8.25 7.80 1s1iU1 ILE 45 HA -0.06 -0.10 0.23 -0.75 4.18 3.49 1s1iU1 ILE 45 HB 0.02 0.40 0.53 -0.04 1.89 2.79 1s1iU1 ILE 45 HG12 0.04 -0.07 0.11 -0.04 1.49 1.52 1s1iU1 ILE 45 HG13 0.11 0.09 0.11 -0.04 1.21 1.47 1s1iU1 ILE 45 HG23 -0.04 0.01 -0.29 -0.04 0.93 0.56 1s1iU1 ILE 45 HD13 0.01 -0.13 0.19 -0.04 0.88 0.90 1s1iU1 LYS 46 H -0.03 0.10 0.16 -0.55 8.42 8.10 1s1iU1 LYS 46 HA -0.05 0.09 0.74 -0.75 4.32 4.35 1s1iU1 LYS 46 HB2 -0.02 0.02 0.09 -0.04 1.87 1.91 1s1iU1 LYS 46 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 1s1iU1 LYS 46 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1s1iU1 LYS 46 HG3 -0.01 -0.06 0.15 -0.04 1.46 1.50 1s1iU1 LYS 46 HD2 0.00 0.15 -0.24 -0.04 1.69 1.57 1s1iU1 LYS 46 HD3 -0.00 -0.00 -0.19 -0.04 1.68 1.44 1s1iU1 LYS 46 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1s1iU1 LYS 46 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1s1iU1 ALA 47 H 0.01 0.14 0.03 -0.55 8.40 8.03 1s1iU1 ALA 47 HA 0.03 0.15 1.07 -0.75 4.34 4.84 1s1iU1 ALA 47 HB3 0.02 0.04 -0.18 -0.04 1.41 1.25 1s1iU1 LEU 48 H 0.06 0.56 0.27 -0.55 8.37 8.71 1s1iU1 LEU 48 HA 0.08 0.25 0.96 -0.75 4.35 4.88 1s1iU1 LEU 48 HB2 0.08 -0.05 0.00 -0.04 1.64 1.63 1s1iU1 LEU 48 HB3 0.07 -0.05 0.12 -0.04 1.64 1.74 1s1iU1 LEU 48 HG 0.19 -0.01 -0.30 -0.04 1.64 1.48 1s1iU1 LEU 48 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.91 1s1iU1 LEU 48 HD23 0.22 0.09 -0.03 -0.04 0.89 1.13 1s1iU1 PRO 49 HA 0.05 0.36 0.79 -0.51 4.44 5.12 1s1iU1 PRO 49 HB2 0.11 0.07 0.02 -0.04 2.28 2.44 1s1iU1 PRO 49 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1s1iU1 PRO 49 HG2 0.06 -0.05 -0.00 -0.04 2.03 2.00 1s1iU1 PRO 49 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1s1iU1 PRO 49 HD2 0.06 0.07 0.25 -0.04 3.68 4.01 1s1iU1 PRO 49 HD3 0.05 0.18 0.13 -0.04 3.65 3.97 1s1iU1 ILE 50 H 0.08 -0.06 -0.32 -0.55 8.25 7.40 1s1iU1 ILE 50 HA 0.10 -0.10 0.29 -0.75 4.18 3.71 1s1iU1 ILE 50 HB 0.15 0.40 0.06 -0.04 1.89 2.46 1s1iU1 ILE 50 HG12 0.10 -0.04 -0.18 -0.04 1.49 1.33 1s1iU1 ILE 50 HG13 0.09 -0.02 -0.53 -0.04 1.21 0.71 1s1iU1 ILE 50 HG23 0.14 -0.02 -0.24 -0.04 0.93 0.77 1s1iU1 ILE 50 HD13 0.15 0.01 -0.35 -0.04 0.88 0.65 1s1iU1 ARG 51 H 0.09 0.13 0.06 -0.55 8.46 8.18 1s1iU1 ARG 51 HA 0.07 0.31 0.90 -0.75 4.34 4.86 1s1iU1 ARG 51 HB2 0.05 0.04 -0.11 -0.04 1.90 1.85 1s1iU1 ARG 51 HB3 0.06 0.06 -0.13 -0.04 1.80 1.75 1s1iU1 ARG 51 HG2 0.01 -0.33 0.17 -0.04 1.67 1.48 1s1iU1 ARG 51 HG3 0.01 0.10 0.13 -0.04 1.67 1.87 1s1iU1 ARG 51 HD2 0.02 0.04 0.06 -0.04 3.22 3.30 1s1iU1 ARG 51 HD3 0.03 0.16 0.14 -0.04 3.22 3.52 1s1iU1 ARG 52 H -0.01 0.15 0.16 -0.55 8.46 8.21 1s1iU1 ARG 52 HA -0.00 0.18 0.50 -0.75 4.34 4.26 1s1iU1 ARG 52 HB2 -0.06 0.10 0.17 -0.04 1.90 2.08 1s1iU1 ARG 52 HB3 -0.04 -0.07 0.11 -0.04 1.80 1.76 1s1iU1 ARG 52 HG2 -0.04 -0.08 -0.05 -0.04 1.67 1.46 1s1iU1 ARG 52 HG3 -0.04 -0.07 0.12 -0.04 1.67 1.64 1s1iU1 ARG 52 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.11 1s1iU1 ARG 52 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 1s1iU1 ASP 53 H 0.01 0.09 -0.12 -0.55 8.40 7.83 1s1iU1 ASP 53 HA -0.13 0.17 0.86 -0.75 4.63 4.78 1s1iU1 ASP 53 HB2 0.03 0.05 0.25 -0.04 2.71 2.99 1s1iU1 ASP 53 HB3 -0.22 0.00 0.10 -0.04 2.70 2.55 1s1iU1 ASP 54 H 0.14 0.34 0.03 -0.55 8.40 8.36 1s1iU1 ASP 54 HA 0.20 -0.06 0.65 -0.75 4.63 4.66 1s1iU1 ASP 54 HB2 0.10 -0.11 -0.12 -0.04 2.71 2.54 1s1iU1 ASP 54 HB3 0.10 0.08 0.01 -0.04 2.70 2.85 1s1iU1 GLU 55 H 0.07 0.67 0.33 -0.55 8.60 9.13 1s1iU1 GLU 55 HA 0.09 0.06 0.35 -0.75 4.29 4.03 1s1iU1 GLU 55 HB2 0.07 0.00 -0.11 -0.04 2.09 2.01 1s1iU1 GLU 55 HB3 0.03 -0.06 -0.35 -0.04 1.99 1.57 1s1iU1 GLU 55 HG2 0.03 0.24 -0.07 -0.04 2.34 2.50 1s1iU1 GLU 55 HG3 0.05 -0.09 -0.11 -0.04 2.34 2.15 1s1iU1 VAL 56 H 0.05 0.27 0.04 -0.55 8.24 8.05 1s1iU1 VAL 56 HA 0.03 0.34 1.11 -0.75 4.13 4.85 1s1iU1 VAL 56 HB 0.06 -0.02 -0.07 -0.04 2.12 2.04 1s1iU1 VAL 56 HG13 -0.03 0.05 0.04 -0.04 0.97 0.98 1s1iU1 VAL 56 HG23 0.11 -0.02 -0.39 -0.04 0.95 0.61 1s1iU1 LEU 57 H -0.02 0.56 0.31 -0.55 8.37 8.67 1s1iU1 LEU 57 HA -0.00 0.04 0.23 -0.75 4.35 3.86 1s1iU1 LEU 57 HB2 -0.01 -0.09 -0.06 -0.04 1.64 1.44 1s1iU1 LEU 57 HB3 -0.00 0.06 -0.05 -0.04 1.64 1.61 1s1iU1 LEU 57 HG -0.02 0.00 -0.10 -0.04 1.64 1.48 1s1iU1 LEU 57 HD13 -0.03 0.01 -0.32 -0.04 0.93 0.56 1s1iU1 LEU 57 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1s1iU1 VAL 58 H -0.01 0.09 -0.12 -0.55 8.24 7.64 1s1iU1 VAL 58 HA -0.07 0.11 0.15 -0.75 4.13 3.55 1s1iU1 VAL 58 HB 0.01 0.20 0.10 -0.04 2.12 2.39 1s1iU1 VAL 58 HG13 -0.00 -0.09 -0.16 -0.04 0.97 0.68 1s1iU1 VAL 58 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 1s1iU1 VAL 59 H -0.02 -0.21 -0.04 -0.55 8.24 7.42 1s1iU1 VAL 59 HA -0.01 -0.17 0.40 -0.75 4.13 3.59 1s1iU1 VAL 59 HB -0.02 -0.11 0.05 -0.04 2.12 2.00 1s1iU1 VAL 59 HG13 -0.04 0.12 0.00 -0.04 0.97 1.01 1s1iU1 VAL 59 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1s1iU1 ARG 60 H -0.01 0.17 0.13 -0.55 8.46 8.21 1s1iU1 ARG 60 HA -0.00 0.01 0.24 -0.75 4.34 3.84 1s1iU1 ARG 60 HB2 -0.02 0.58 0.34 -0.04 1.90 2.76 1s1iU1 ARG 60 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 1s1iU1 ARG 60 HG2 0.01 0.02 0.20 -0.04 1.67 1.86 1s1iU1 ARG 60 HG3 0.02 -0.15 0.20 -0.04 1.67 1.70 1s1iU1 ARG 60 HD2 0.00 0.06 0.08 -0.04 3.22 3.32 1s1iU1 ARG 60 HD3 0.01 -0.00 0.07 -0.04 3.22 3.26 1s1iU1 GLY 61 H 0.02 0.14 0.13 -0.55 8.43 8.17 1s1iU1 GLY 61 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 1s1iU1 GLY 61 HA3 0.02 0.06 0.31 -0.51 4.01 3.89 1s1iU1 SER 62 H 0.01 0.13 0.07 -0.55 8.46 8.13 1s1iU1 SER 62 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1s1iU1 SER 62 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.80 1s1iU1 SER 62 HB3 0.03 0.18 -0.06 -0.04 3.93 4.03 1s1iU1 LYS 63 H 0.02 0.91 -0.29 -0.55 8.42 8.51 1s1iU1 LYS 63 HA 0.01 0.16 0.90 -0.75 4.32 4.64 1s1iU1 LYS 63 HB2 0.02 -0.08 -0.00 -0.04 1.87 1.77 1s1iU1 LYS 63 HB3 0.02 0.10 0.03 -0.04 1.79 1.90 1s1iU1 LYS 63 HG2 0.03 -0.10 0.09 -0.04 1.46 1.44 1s1iU1 LYS 63 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1s1iU1 LYS 63 HD2 0.03 0.20 0.37 -0.04 1.69 2.25 1s1iU1 LYS 63 HD3 0.06 -0.03 0.05 -0.04 1.68 1.71 1s1iU1 LYS 63 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1s1iU1 LYS 63 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 1s1iU1 LYS 64 H 0.01 0.28 0.03 -0.55 8.42 8.19 1s1iU1 LYS 64 HA 0.00 0.14 1.11 -0.75 4.32 4.81 1s1iU1 LYS 64 HB2 0.00 0.18 -0.03 -0.04 1.87 1.99 1s1iU1 LYS 64 HB3 0.00 -0.01 0.07 -0.04 1.79 1.82 1s1iU1 LYS 64 HG2 -0.00 -0.23 0.16 -0.04 1.46 1.35 1s1iU1 LYS 64 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 1s1iU1 LYS 64 HD2 -0.00 0.01 -0.20 -0.04 1.69 1.45 1s1iU1 LYS 64 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1s1iU1 LYS 64 HE2 0.00 0.01 -0.22 -0.04 2.99 2.74 1s1iU1 LYS 64 HE3 0.00 -0.00 -0.14 -0.04 2.99 2.81 1s1iU1 GLY 65 H -0.00 -0.04 0.16 -0.55 8.43 8.01 1s1iU1 GLY 65 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 1s1iU1 GLY 65 HA3 0.00 0.20 0.53 -0.51 4.01 4.23 1s1iU1 GLN 66 H 0.01 0.13 -0.18 -0.55 8.47 7.88 1s1iU1 GLN 66 HA 0.01 0.31 1.12 -0.75 4.36 5.05 1s1iU1 GLN 66 HB2 0.01 0.02 -0.01 -0.04 2.15 2.13 1s1iU1 GLN 66 HB3 0.01 0.08 -0.18 -0.04 2.02 1.89 1s1iU1 GLN 66 HG2 0.01 -0.10 -0.15 -0.04 2.40 2.12 1s1iU1 GLN 66 HG3 0.02 -0.00 -0.19 -0.04 2.39 2.17 1s1iU1 GLN 66 HE21 0.01 0.03 -0.02 -0.04 6.97 6.96 1s1iU1 GLN 66 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1s1iU1 GLU 67 H 0.01 0.30 0.17 -0.55 8.60 8.53 1s1iU1 GLU 67 HA 0.03 0.16 0.47 -0.75 4.29 4.19 1s1iU1 GLU 67 HB2 0.01 -0.05 -0.18 -0.04 2.09 1.84 1s1iU1 GLU 67 HB3 0.03 0.14 -0.26 -0.04 1.99 1.86 1s1iU1 GLU 67 HG2 0.01 0.26 0.00 -0.04 2.34 2.57 1s1iU1 GLU 67 HG3 -0.00 -0.18 -0.65 -0.04 2.34 1.48 1s1iU1 GLY 68 H 0.04 0.27 0.14 -0.55 8.43 8.33 1s1iU1 GLY 68 HA2 0.03 0.18 0.76 -0.51 4.01 4.47 1s1iU1 GLY 68 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 1s1iU1 LYS 69 H 0.04 0.08 0.13 -0.55 8.42 8.11 1s1iU1 LYS 69 HA 0.07 0.10 0.26 -0.75 4.32 4.00 1s1iU1 LYS 69 HB2 0.01 -0.03 0.04 -0.04 1.87 1.86 1s1iU1 LYS 69 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 1s1iU1 LYS 69 HG2 0.08 0.16 0.13 -0.04 1.46 1.80 1s1iU1 LYS 69 HG3 0.05 -0.08 0.13 -0.04 1.46 1.52 1s1iU1 LYS 69 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 1s1iU1 LYS 69 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1s1iU1 LYS 69 HE2 -0.17 0.03 0.06 -0.04 2.99 2.86 1s1iU1 LYS 69 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.86 1s1iU1 ILE 70 H 0.05 0.17 0.10 -0.55 8.25 8.02 1s1iU1 ILE 70 HA 0.07 0.15 0.24 -0.75 4.18 3.89 1s1iU1 ILE 70 HB 0.08 -0.05 0.04 -0.04 1.89 1.91 1s1iU1 ILE 70 HG12 0.05 -0.13 -0.16 -0.04 1.49 1.21 1s1iU1 ILE 70 HG13 0.10 0.13 0.03 -0.04 1.21 1.44 1s1iU1 ILE 70 HG23 0.02 0.06 0.08 -0.04 0.93 1.05 1s1iU1 ILE 70 HD13 0.11 -0.02 -0.22 -0.04 0.88 0.71 1s1iU1 SER 71 H 0.00 0.11 -0.02 -0.55 8.46 8.01 1s1iU1 SER 71 HA -0.02 -0.07 0.29 -0.75 4.49 3.93 1s1iU1 SER 71 HB2 -0.00 -0.15 -0.19 -0.04 3.95 3.57 1s1iU1 SER 71 HB3 0.01 0.55 -0.10 -0.04 3.93 4.35 1s1iU1 SER 72 H -0.01 0.22 -0.04 -0.55 8.46 8.08 1s1iU1 SER 72 HA -0.03 0.04 0.26 -0.75 4.49 4.00 1s1iU1 SER 72 HB2 -0.01 0.39 0.08 -0.04 3.95 4.37 1s1iU1 SER 72 HB3 -0.00 -0.62 0.01 -0.04 3.93 3.28 1s1iU1 VAL 73 H -0.05 0.35 0.25 -0.55 8.24 8.24 1s1iU1 VAL 73 HA -0.20 0.13 0.63 -0.75 4.13 3.95 1s1iU1 VAL 73 HB -0.18 0.05 0.01 -0.04 2.12 1.96 1s1iU1 VAL 73 HG13 -0.55 -0.12 0.15 -0.04 0.97 0.42 1s1iU1 VAL 73 HG23 -0.12 -0.03 -0.30 -0.04 0.95 0.47 1s1iU1 TYR 74 H -0.79 0.15 0.16 -0.55 8.29 7.26 1s1iU1 TYR 74 HA -0.05 0.13 0.84 -0.75 4.56 4.73 1s1iU1 TYR 74 HB2 -0.09 0.05 0.39 -0.04 3.06 3.36 1s1iU1 TYR 74 HB3 -0.00 0.26 0.04 -0.04 2.98 3.24 1s1iU1 TYR 74 HD2 -0.03 0.01 -0.28 -0.04 7.15 6.80 1s1iU1 TYR 74 HE2 0.02 0.08 -0.05 -0.04 6.85 6.86 1s1iU1 ARG 75 H 0.13 0.89 0.13 -0.55 8.46 9.06 1s1iU1 ARG 75 HA 0.24 0.04 0.25 -0.75 4.34 4.12 1s1iU1 ARG 75 HB2 -0.03 -0.11 0.04 -0.04 1.90 1.76 1s1iU1 ARG 75 HB3 -0.04 -0.05 0.22 -0.04 1.80 1.89 1s1iU1 ARG 75 HG2 -0.01 -0.03 0.19 -0.04 1.67 1.78 1s1iU1 ARG 75 HG3 -0.06 0.45 0.35 -0.04 1.67 2.37 1s1iU1 ARG 75 HD2 -0.04 -0.01 0.06 -0.04 3.22 3.19 1s1iU1 ARG 75 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1s1iU1 LEU 76 H -0.08 0.06 0.10 -0.55 8.37 7.90 1s1iU1 LEU 76 HA -0.26 0.11 0.34 -0.75 4.35 3.79 1s1iU1 LEU 76 HB2 -0.05 -0.04 0.12 -0.04 1.64 1.63 1s1iU1 LEU 76 HB3 -0.05 -0.10 0.12 -0.04 1.64 1.58 1s1iU1 LEU 76 HG 0.01 0.04 -0.20 -0.04 1.64 1.45 1s1iU1 LEU 76 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 1s1iU1 LEU 76 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1s1iU1 LYS 77 H -0.07 -0.02 -0.05 -0.55 8.42 7.73 1s1iU1 LYS 77 HA 0.04 0.08 0.47 -0.75 4.32 4.16 1s1iU1 LYS 77 HB2 0.04 0.08 -0.07 -0.04 1.87 1.88 1s1iU1 LYS 77 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1s1iU1 LYS 77 HG2 -0.01 -0.09 0.00 -0.04 1.46 1.32 1s1iU1 LYS 77 HG3 0.03 -0.11 -0.01 -0.04 1.46 1.33 1s1iU1 LYS 77 HD2 0.02 0.16 -0.02 -0.04 1.69 1.81 1s1iU1 LYS 77 HD3 0.03 0.04 -0.11 -0.04 1.68 1.59 1s1iU1 LYS 77 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1s1iU1 LYS 77 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1s1iU1 PHE 78 H 0.32 0.14 0.06 -0.55 8.34 8.30 1s1iU1 PHE 78 HA -0.01 0.19 1.00 -0.75 4.62 5.05 1s1iU1 PHE 78 HB2 0.02 -0.08 0.20 -0.04 3.15 3.25 1s1iU1 PHE 78 HB3 -0.10 0.08 -0.11 -0.04 3.06 2.89 1s1iU1 PHE 78 HD2 -0.07 -0.01 0.04 -0.04 7.28 7.20 1s1iU1 PHE 78 HE2 -0.03 -0.16 0.16 -0.04 7.38 7.30 1s1iU1 PHE 78 HZ -0.09 0.09 0.10 -0.04 7.32 7.39 1s1iU1 ALA 79 H 0.15 0.25 -0.17 -0.55 8.40 8.08 1s1iU1 ALA 79 HA 0.04 0.56 0.87 -0.75 4.34 5.06 1s1iU1 ALA 79 HB3 0.03 -0.05 -0.19 -0.04 1.41 1.16 1s1iU1 VAL 80 H -0.13 0.45 0.14 -0.55 8.24 8.15 1s1iU1 VAL 80 HA 0.02 0.28 0.63 -0.75 4.13 4.30 1s1iU1 VAL 80 HB 0.09 0.02 -0.34 -0.04 2.12 1.84 1s1iU1 VAL 80 HG13 -0.12 0.08 -0.26 -0.04 0.97 0.62 1s1iU1 VAL 80 HG23 0.03 -0.09 -0.29 -0.04 0.95 0.56 1s1iU1 GLN 81 H -0.00 0.04 -0.02 -0.55 8.47 7.94 1s1iU1 GLN 81 HA -0.01 0.08 0.77 -0.75 4.36 4.45 1s1iU1 GLN 81 HB2 -0.00 -0.14 0.07 -0.04 2.15 2.03 1s1iU1 GLN 81 HB3 0.00 0.40 0.01 -0.04 2.02 2.39 1s1iU1 GLN 81 HG2 0.02 -0.42 0.27 -0.04 2.40 2.22 1s1iU1 GLN 81 HG3 0.01 -0.12 0.02 -0.04 2.39 2.26 1s1iU1 GLN 81 HE21 -0.00 -0.09 0.08 -0.04 6.97 6.92 1s1iU1 GLN 81 HE22 -0.00 -0.07 0.07 -0.04 7.69 7.64 1s1iU1 VAL 82 H 0.03 0.05 0.18 -0.55 8.24 7.95 1s1iU1 VAL 82 HA 0.07 0.17 0.65 -0.75 4.13 4.27 1s1iU1 VAL 82 HB 0.05 -0.10 -0.01 -0.04 2.12 2.02 1s1iU1 VAL 82 HG13 0.06 -0.15 0.00 -0.04 0.97 0.84 1s1iU1 VAL 82 HG23 0.14 0.02 -0.26 -0.04 0.95 0.81 1s1iU1 ASP 83 H 0.04 -0.04 -0.09 -0.55 8.40 7.77 1s1iU1 ASP 83 HA 0.02 0.18 0.62 -0.75 4.63 4.69 1s1iU1 ASP 83 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 1s1iU1 ASP 83 HB3 0.02 -0.07 0.07 -0.04 2.70 2.68 1s1iU1 LYS 84 H 0.02 0.11 -0.01 -0.55 8.42 7.99 1s1iU1 LYS 84 HA 0.01 0.18 0.56 -0.75 4.32 4.31 1s1iU1 LYS 84 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 1s1iU1 LYS 84 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1s1iU1 LYS 84 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1s1iU1 LYS 84 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 1s1iU1 LYS 84 HD2 0.01 -0.14 0.02 -0.04 1.69 1.53 1s1iU1 LYS 84 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1s1iU1 LYS 84 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 1s1iU1 LYS 84 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1s1iU1 VAL 85 H 0.02 0.63 -0.15 -0.55 8.24 8.19 1s1iU1 VAL 85 HA 0.03 0.03 0.36 -0.75 4.13 3.81 1s1iU1 VAL 85 HB 0.05 -0.04 0.03 -0.04 2.12 2.12 1s1iU1 VAL 85 HG13 0.02 0.06 0.14 -0.04 0.97 1.16 1s1iU1 VAL 85 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 1s1iU1 THR 86 H 0.02 0.16 0.07 -0.55 8.28 7.97 1s1iU1 THR 86 HA 0.02 0.28 0.80 -0.75 4.39 4.74 1s1iU1 THR 86 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 1s1iU1 THR 86 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.96 1s1iU1 LYS 87 H 0.01 0.19 -0.00 -0.55 8.42 8.07 1s1iU1 LYS 87 HA 0.01 0.15 0.76 -0.75 4.32 4.49 1s1iU1 LYS 87 HB2 0.01 -0.22 0.19 -0.04 1.87 1.81 1s1iU1 LYS 87 HB3 0.01 0.10 -0.12 -0.04 1.79 1.74 1s1iU1 LYS 87 HG2 0.01 0.03 -0.05 -0.04 1.46 1.41 1s1iU1 LYS 87 HG3 0.01 0.01 -0.15 -0.04 1.46 1.29 1s1iU1 LYS 87 HD2 0.01 0.18 -0.13 -0.04 1.69 1.71 1s1iU1 LYS 87 HD3 0.01 -0.13 0.05 -0.04 1.68 1.57 1s1iU1 LYS 87 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1s1iU1 LYS 87 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1s1iU1 GLU 88 H 0.01 0.09 0.08 -0.55 8.60 8.23 1s1iU1 GLU 88 HA 0.00 -0.02 0.16 -0.75 4.29 3.68 1s1iU1 GLU 88 HB2 0.00 -0.02 0.04 -0.04 2.09 2.08 1s1iU1 GLU 88 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1s1iU1 GLU 88 HG2 0.00 -0.04 0.07 -0.04 2.34 2.34 1s1iU1 GLU 88 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1s1iU1 LYS 89 H 0.00 0.28 0.15 -0.55 8.42 8.30 1s1iU1 LYS 89 HA 0.00 0.17 0.61 -0.75 4.32 4.35 1s1iU1 LYS 89 HB2 0.00 -0.23 0.15 -0.04 1.87 1.75 1s1iU1 LYS 89 HB3 0.00 0.18 0.12 -0.04 1.79 2.06 1s1iU1 LYS 89 HG2 0.00 0.11 0.02 -0.04 1.46 1.55 1s1iU1 LYS 89 HG3 0.00 0.15 -0.19 -0.04 1.46 1.38 1s1iU1 LYS 89 HD2 0.00 -0.12 -0.41 -0.04 1.69 1.12 1s1iU1 LYS 89 HD3 0.00 -0.28 -0.08 -0.04 1.68 1.28 1s1iU1 LYS 89 HE2 0.00 -0.08 -1.41 -0.04 2.99 1.46 1s1iU1 LYS 89 HE3 0.00 -0.06 -0.39 -0.04 2.99 2.51 1s1iU1 VAL 90 H 0.00 0.19 0.16 -0.55 8.24 8.04 1s1iU1 VAL 90 HA 0.00 0.13 0.46 -0.75 4.13 3.97 1s1iU1 VAL 90 HB 0.00 0.02 0.12 -0.04 2.12 2.22 1s1iU1 VAL 90 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1s1iU1 VAL 90 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1s1iU1 ASN 91 H 0.00 0.06 -0.06 -0.55 8.53 7.98 1s1iU1 ASN 91 HA 0.00 0.08 0.26 -0.75 4.76 4.35 1s1iU1 ASN 91 HB2 0.00 0.02 0.10 -0.04 2.88 2.96 1s1iU1 ASN 91 HB3 0.00 -0.08 0.05 -0.04 2.79 2.72 1s1iU1 ASN 91 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1s1iU1 ASN 91 HD22 0.00 -0.00 0.02 -0.04 7.74 7.71 1s1iU1 GLY 92 H 0.00 0.03 -0.54 -0.55 8.43 7.37 1s1iU1 GLY 92 HA2 0.00 0.05 0.22 -0.51 4.01 3.76 1s1iU1 GLY 92 HA3 0.00 0.24 0.86 -0.51 4.01 4.60 1s1iU1 ALA 93 H 0.00 0.03 -0.21 -0.55 8.40 7.68 1s1iU1 ALA 93 HA 0.00 0.24 0.98 -0.75 4.34 4.80 1s1iU1 ALA 93 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 1s1iU1 SER 94 H 0.00 0.14 0.06 -0.55 8.46 8.12 1s1iU1 SER 94 HA 0.00 0.04 0.02 -0.75 4.49 3.80 1s1iU1 SER 94 HB2 0.00 -0.05 0.01 -0.04 3.95 3.87 1s1iU1 SER 94 HB3 0.00 -0.00 0.07 -0.04 3.93 3.96 1s1iU1 VAL 95 H 0.00 0.41 0.12 -0.55 8.24 8.22 1s1iU1 VAL 95 HA 0.00 0.18 0.87 -0.75 4.13 4.43 1s1iU1 VAL 95 HB 0.00 0.07 0.01 -0.04 2.12 2.16 1s1iU1 VAL 95 HG13 0.00 0.02 -0.21 -0.04 0.97 0.73 1s1iU1 VAL 95 HG23 0.00 -0.02 0.01 -0.04 0.95 0.91 1s1iU1 PRO 96 HA 0.01 -0.08 0.43 -0.51 4.44 4.29 1s1iU1 PRO 96 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 1s1iU1 PRO 96 HB3 0.01 -0.06 0.16 -0.04 2.02 2.10 1s1iU1 PRO 96 HG2 0.00 0.09 0.07 -0.04 2.03 2.15 1s1iU1 PRO 96 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1s1iU1 PRO 96 HD2 0.00 0.12 0.18 -0.04 3.68 3.93 1s1iU1 PRO 96 HD3 0.00 0.18 -0.21 -0.04 3.65 3.59 1s1iU1 ILE 97 H 0.02 0.09 0.06 -0.55 8.25 7.87 1s1iU1 ILE 97 HA 0.01 0.25 1.01 -0.75 4.18 4.70 1s1iU1 ILE 97 HB 0.02 0.06 -0.02 -0.04 1.89 1.90 1s1iU1 ILE 97 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 1s1iU1 ILE 97 HG13 0.03 0.03 -0.24 -0.04 1.21 0.99 1s1iU1 ILE 97 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1s1iU1 ILE 97 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1s1iU1 ASN 98 H 0.01 0.11 0.09 -0.55 8.53 8.19 1s1iU1 ASN 98 HA -0.02 0.23 0.55 -0.75 4.76 4.76 1s1iU1 ASN 98 HB2 0.01 -0.08 0.07 -0.04 2.88 2.83 1s1iU1 ASN 98 HB3 -0.01 0.05 -0.07 -0.04 2.79 2.71 1s1iU1 ASN 98 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1s1iU1 ASN 98 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.64 1s1iU1 LEU 99 H -0.13 0.55 0.33 -0.55 8.37 8.58 1s1iU1 LEU 99 HA 0.01 0.11 0.87 -0.75 4.35 4.58 1s1iU1 LEU 99 HB2 0.29 -0.06 -0.03 -0.04 1.64 1.80 1s1iU1 LEU 99 HB3 0.09 -0.01 0.00 -0.04 1.64 1.68 1s1iU1 LEU 99 HG 0.06 0.17 -0.33 -0.04 1.64 1.50 1s1iU1 LEU 99 HD13 0.17 0.00 -0.00 -0.04 0.93 1.06 1s1iU1 LEU 99 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 1s1iU1 HIS 100 H 0.08 0.05 0.14 -0.55 8.41 8.13 1s1iU1 HIS 100 HA 0.05 0.14 0.20 -0.75 4.63 4.27 1s1iU1 HIS 100 HB2 0.04 -0.30 0.00 -0.04 3.26 2.96 1s1iU1 HIS 100 HB3 0.03 -0.04 -0.06 -0.04 3.20 3.08 1s1iU1 HIS 100 HD2 0.05 -0.03 -0.06 -0.04 6.97 6.89 1s1iU1 HIS 100 HE1 0.04 -0.04 -0.16 -0.04 7.75 7.55 1s1iU1 PRO 101 HA 0.53 -0.15 0.34 -0.51 4.44 4.65 1s1iU1 PRO 101 HB2 0.11 0.39 -0.20 -0.04 2.28 2.55 1s1iU1 PRO 101 HB3 0.24 -0.05 -0.18 -0.04 2.02 1.99 1s1iU1 PRO 101 HG2 0.07 0.05 0.18 -0.04 2.03 2.29 1s1iU1 PRO 101 HG3 0.12 0.09 -0.18 -0.04 2.03 2.02 1s1iU1 PRO 101 HD2 0.06 0.22 0.49 -0.04 3.68 4.41 1s1iU1 PRO 101 HD3 0.04 0.04 -0.17 -0.04 3.65 3.51 1s1iU1 SER 102 H 0.08 0.15 -0.07 -0.55 8.46 8.08 1s1iU1 SER 102 HA 0.04 0.11 0.45 -0.75 4.49 4.34 1s1iU1 SER 102 HB2 0.08 -0.28 0.10 -0.04 3.95 3.81 1s1iU1 SER 102 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 1s1iU1 LYS 103 H 0.06 0.07 0.14 -0.55 8.42 8.14 1s1iU1 LYS 103 HA -0.02 0.04 0.49 -0.75 4.32 4.08 1s1iU1 LYS 103 HB2 -0.03 0.19 0.21 -0.04 1.87 2.20 1s1iU1 LYS 103 HB3 0.02 -0.12 0.22 -0.04 1.79 1.86 1s1iU1 LYS 103 HG2 0.09 -0.07 0.03 -0.04 1.46 1.48 1s1iU1 LYS 103 HG3 0.12 -0.18 0.10 -0.04 1.46 1.46 1s1iU1 LYS 103 HD2 -1.04 -0.13 -0.08 -0.04 1.69 0.40 1s1iU1 LYS 103 HD3 -0.26 0.50 -0.41 -0.04 1.68 1.47 1s1iU1 LYS 103 HE2 0.01 0.00 -0.16 -0.04 2.99 2.80 1s1iU1 LYS 103 HE3 0.22 -0.07 -0.08 -0.04 2.99 3.01 1s1iU1 LEU 104 H -0.32 -0.27 -0.12 -0.55 8.37 7.12 1s1iU1 LEU 104 HA -0.26 0.43 0.38 -0.75 4.35 4.15 1s1iU1 LEU 104 HB2 -0.29 -0.03 0.09 -0.04 1.64 1.37 1s1iU1 LEU 104 HB3 -1.73 -0.04 0.02 -0.04 1.64 -0.16 1s1iU1 LEU 104 HG -0.04 0.04 -0.60 -0.04 1.64 0.99 1s1iU1 LEU 104 HD13 0.31 0.02 -0.18 -0.04 0.93 1.03 1s1iU1 LEU 104 HD23 0.08 0.03 -0.03 -0.04 0.89 0.93 1s1iU1 VAL 105 H -0.08 0.33 0.35 -0.55 8.24 8.29 1s1iU1 VAL 105 HA -0.02 0.28 0.80 -0.75 4.13 4.43 1s1iU1 VAL 105 HB -0.02 -0.18 -0.07 -0.04 2.12 1.80 1s1iU1 VAL 105 HG13 -0.00 -0.00 -0.33 -0.04 0.97 0.59 1s1iU1 VAL 105 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 1s1iU1 ILE 106 H 0.02 0.77 0.12 -0.55 8.25 8.61 1s1iU1 ILE 106 HA 0.03 0.28 1.13 -0.75 4.18 4.86 1s1iU1 ILE 106 HB 0.05 -0.04 0.08 -0.04 1.89 1.94 1s1iU1 ILE 106 HG12 0.05 0.69 0.19 -0.04 1.49 2.38 1s1iU1 ILE 106 HG13 0.05 -0.28 0.23 -0.04 1.21 1.17 1s1iU1 ILE 106 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1s1iU1 ILE 106 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.81 1s1iU1 THR 107 H 0.02 0.29 -0.34 -0.55 8.28 7.70 1s1iU1 THR 107 HA 0.01 0.07 0.84 -0.75 4.39 4.56 1s1iU1 THR 107 HB 0.01 0.00 -0.22 -0.04 4.32 4.07 1s1iU1 THR 107 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 1s1iU1 LYS 108 H 0.01 0.23 -0.35 -0.55 8.42 7.76 1s1iU1 LYS 108 HA -0.05 0.05 0.26 -0.75 4.32 3.82 1s1iU1 LYS 108 HB2 -0.02 0.33 -0.02 -0.04 1.87 2.12 1s1iU1 LYS 108 HB3 -0.03 -0.10 -0.26 -0.04 1.79 1.35 1s1iU1 LYS 108 HG2 -0.08 0.02 0.05 -0.04 1.46 1.41 1s1iU1 LYS 108 HG3 -0.08 -0.02 -0.09 -0.04 1.46 1.23 1s1iU1 LYS 108 HD2 -0.59 -0.03 -0.21 -0.04 1.69 0.82 1s1iU1 LYS 108 HD3 -0.43 -0.01 -0.51 -0.04 1.68 0.69 1s1iU1 LYS 108 HE2 -0.15 -0.19 0.11 -0.04 2.99 2.73 1s1iU1 LYS 108 HE3 -0.13 -0.03 0.01 -0.04 2.99 2.80 1s1iU1 LEU 109 H -0.12 0.32 0.14 -0.55 8.37 8.16 1s1iU1 LEU 109 HA -0.01 0.14 1.05 -0.75 4.35 4.77 1s1iU1 LEU 109 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 1s1iU1 LEU 109 HB3 -0.07 0.03 0.02 -0.04 1.64 1.57 1s1iU1 LEU 109 HG 0.01 -0.03 0.05 -0.04 1.64 1.62 1s1iU1 LEU 109 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.76 1s1iU1 LEU 109 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.54 1s1iU1 HIS 110 H 0.11 0.59 0.30 -0.55 8.41 8.87 1s1iU1 HIS 110 HA -0.01 0.17 0.98 -0.75 4.63 5.02 1s1iU1 HIS 110 HB2 -0.00 0.19 0.23 -0.04 3.26 3.64 1s1iU1 HIS 110 HB3 -0.01 -0.06 -0.04 -0.04 3.20 3.05 1s1iU1 HIS 110 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.86 1s1iU1 HIS 110 HE1 0.01 0.09 -0.20 -0.04 7.75 7.61 1s1iU1 LEU 111 H 0.00 0.27 -0.06 -0.55 8.37 8.04 1s1iU1 LEU 111 HA 0.01 0.12 1.00 -0.75 4.35 4.72 1s1iU1 LEU 111 HB2 -0.02 0.30 -0.02 -0.04 1.64 1.85 1s1iU1 LEU 111 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.52 1s1iU1 LEU 111 HG -0.07 0.04 0.01 -0.04 1.64 1.59 1s1iU1 LEU 111 HD13 -0.08 -0.04 -0.16 -0.04 0.93 0.62 1s1iU1 LEU 111 HD23 -0.02 -0.00 0.08 -0.04 0.89 0.90 1s1iU1 ASP 112 H 0.03 0.19 -0.02 -0.55 8.40 8.05 1s1iU1 ASP 112 HA 0.02 0.10 0.53 -0.75 4.63 4.53 1s1iU1 ASP 112 HB2 0.01 0.00 0.07 -0.04 2.71 2.75 1s1iU1 ASP 112 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 1s1iU1 LYS 113 H 0.00 -0.00 -0.07 -0.55 8.42 7.80 1s1iU1 LYS 113 HA -0.00 0.05 0.32 -0.75 4.32 3.93 1s1iU1 LYS 113 HB2 -0.01 -0.01 -0.09 -0.04 1.87 1.73 1s1iU1 LYS 113 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 1s1iU1 LYS 113 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1s1iU1 LYS 113 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1s1iU1 LYS 113 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1s1iU1 LYS 113 HD3 -0.00 0.05 0.03 -0.04 1.68 1.71 1s1iU1 LYS 113 HE2 -0.00 0.07 -0.08 -0.04 2.99 2.94 1s1iU1 LYS 113 HE3 0.00 -0.29 -0.19 -0.04 2.99 2.47 1s1iU1 ASP 114 H -0.00 0.09 0.14 -0.55 8.40 8.08 1s1iU1 ASP 114 HA -0.01 0.16 0.40 -0.75 4.63 4.42 1s1iU1 ASP 114 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1s1iU1 ASP 114 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 1s1iU1 ARG 115 H -0.01 0.09 -0.09 -0.55 8.46 7.90 1s1iU1 ARG 115 HA -0.02 0.27 0.92 -0.75 4.34 4.76 1s1iU1 ARG 115 HB2 -0.01 0.06 -0.01 -0.04 1.90 1.91 1s1iU1 ARG 115 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.88 1s1iU1 ARG 115 HG2 -0.00 0.09 -0.02 -0.04 1.67 1.70 1s1iU1 ARG 115 HG3 -0.01 -0.25 -0.24 -0.04 1.67 1.14 1s1iU1 ARG 115 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.15 1s1iU1 ARG 115 HD3 -0.01 0.10 0.03 -0.04 3.22 3.30 1s1iU1 LYS 116 H -0.04 0.27 -0.08 -0.55 8.42 8.01 1s1iU1 LYS 116 HA -0.01 0.17 0.86 -0.75 4.32 4.59 1s1iU1 LYS 116 HB2 -0.07 0.02 0.13 -0.04 1.87 1.90 1s1iU1 LYS 116 HB3 -0.04 0.06 0.07 -0.04 1.79 1.85 1s1iU1 LYS 116 HG2 -0.03 0.17 -0.19 -0.04 1.46 1.37 1s1iU1 LYS 116 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 1s1iU1 LYS 116 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 1s1iU1 LYS 116 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1s1iU1 LYS 116 HE2 -0.00 -0.35 0.07 -0.04 2.99 2.67 1s1iU1 LYS 116 HE3 0.01 0.14 0.35 -0.04 2.99 3.45 1s1iU1 ALA 117 H -0.00 0.27 -0.27 -0.55 8.40 7.85 1s1iU1 ALA 117 HA 0.00 0.01 0.25 -0.75 4.34 3.85 1s1iU1 ALA 117 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1s1iU1 LEU 118 H -0.00 -0.05 -0.30 -0.55 8.37 7.47 1s1iU1 LEU 118 HA 0.00 -0.03 0.25 -0.75 4.35 3.81 1s1iU1 LEU 118 HB2 0.02 0.24 0.11 -0.04 1.64 1.97 1s1iU1 LEU 118 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.52 1s1iU1 LEU 118 HG 0.03 0.10 0.16 -0.04 1.64 1.88 1s1iU1 LEU 118 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1s1iU1 LEU 118 HD23 0.01 -0.01 -0.49 -0.04 0.89 0.37 1s1iU1 ILE 119 H -0.05 0.02 -0.29 -0.55 8.25 7.39 1s1iU1 ILE 119 HA 0.08 0.23 0.83 -0.75 4.18 4.57 1s1iU1 ILE 119 HB -0.54 0.05 0.17 -0.04 1.89 1.53 1s1iU1 ILE 119 HG12 -0.15 -0.12 0.05 -0.04 1.49 1.23 1s1iU1 ILE 119 HG13 -0.29 -0.01 0.03 -0.04 1.21 0.89 1s1iU1 ILE 119 HG23 -0.04 0.15 0.02 -0.04 0.93 1.02 1s1iU1 ILE 119 HD13 -0.43 -0.00 0.03 -0.04 0.88 0.43 1s1iU1 GLN 120 H 0.05 0.50 -1.03 -0.55 8.47 7.43 1s1iU1 GLN 120 HA 0.12 0.07 0.52 -0.75 4.36 4.31 1s1iU1 GLN 120 HB2 0.01 -0.08 -0.14 -0.04 2.15 1.89 1s1iU1 GLN 120 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 1s1iU1 GLN 120 HG2 0.02 0.11 0.10 -0.04 2.40 2.59 1s1iU1 GLN 120 HG3 -0.06 -0.01 -0.57 -0.04 2.39 1.71 1s1iU1 GLN 120 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1s1iU1 GLN 120 HE22 -0.05 0.08 -0.00 -0.04 7.69 7.68 1s1iU1 ARG 121 H 0.05 0.11 0.11 -0.55 8.46 8.19 1s1iU1 ARG 121 HA 0.03 0.02 0.34 -0.75 4.34 3.97 1s1iU1 ARG 121 HB2 0.02 0.01 0.13 -0.04 1.90 2.01 1s1iU1 ARG 121 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 1s1iU1 ARG 121 HG2 0.02 -0.05 -0.74 -0.04 1.67 0.85 1s1iU1 ARG 121 HG3 0.02 0.06 0.07 -0.04 1.67 1.77 1s1iU1 ARG 121 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.09 1s1iU1 ARG 121 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1s1iU1 LYS 122 H 0.05 -0.01 -0.18 -0.55 8.42 7.72 1s1iU1 LYS 122 HA 0.03 0.14 0.51 -0.75 4.32 4.24 1s1iU1 LYS 122 HB2 0.03 0.02 0.06 -0.04 1.87 1.93 1s1iU1 LYS 122 HB3 0.06 0.15 0.05 -0.04 1.79 2.01 1s1iU1 LYS 122 HG2 0.02 -0.02 -0.26 -0.04 1.46 1.16 1s1iU1 LYS 122 HG3 0.02 0.05 -0.07 -0.04 1.46 1.41 1s1iU1 LYS 122 HD2 0.06 0.14 -0.02 -0.04 1.69 1.83 1s1iU1 LYS 122 HD3 0.03 -0.19 0.10 -0.04 1.68 1.58 1s1iU1 LYS 122 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1s1iU1 LYS 122 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.90 1s1iU1 GLY 123 H 0.01 0.15 0.09 -0.55 8.43 8.13 1s1iU1 GLY 123 HA2 0.01 0.13 0.35 -0.51 4.01 3.99 1s1iU1 GLY 123 HA3 0.01 0.08 0.15 -0.51 4.01 3.74