============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 25 0.900 -9.122 -8.245 -13.425 -99.200 -91.000 HIS 43 0.900 7.967 0.965 -17.518 -99.200 -91.000 PHE 58 1.000 0.555 -14.968 -11.677 -99.200 -91.000 TYR 77 0.840 -8.722 2.180 -14.491 -99.200 -91.000 TYR 88 0.840 3.802 4.886 -16.329 -99.200 -91.000 TYR 90 0.840 -5.355 5.701 -8.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iuyA8 MET 1 HA -0.00 -0.08 0.13 -0.75 4.52 3.82 1iuyA8 MET 1 HB2 -0.00 0.03 -0.10 -0.04 2.15 2.04 1iuyA8 MET 1 HB3 -0.00 -0.12 -0.07 -0.04 2.03 1.80 1iuyA8 MET 1 HG2 -0.00 0.00 -0.02 -0.04 2.63 2.57 1iuyA8 MET 1 HG3 -0.00 0.00 0.01 -0.04 2.56 2.53 1iuyA8 MET 1 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1iuyA8 ALA 2 H -0.00 0.00 -0.04 -0.55 8.40 7.81 1iuyA8 ALA 2 HA -0.00 0.25 0.87 -0.75 4.34 4.71 1iuyA8 ALA 2 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1iuyA8 ALA 3 H -0.00 0.15 0.05 -0.55 8.40 8.06 1iuyA8 ALA 3 HA -0.00 0.20 0.90 -0.75 4.34 4.69 1iuyA8 ALA 3 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1iuyA8 LYS 4 H -0.00 0.24 -0.06 -0.55 8.42 8.05 1iuyA8 LYS 4 HA -0.00 0.16 0.61 -0.75 4.32 4.34 1iuyA8 LYS 4 HB2 -0.00 -0.10 -0.25 -0.04 1.87 1.48 1iuyA8 LYS 4 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 1iuyA8 LYS 4 HG2 -0.00 0.01 0.06 -0.04 1.46 1.48 1iuyA8 LYS 4 HG3 -0.00 -0.00 0.13 -0.04 1.46 1.55 1iuyA8 LYS 4 HD2 -0.00 0.16 0.12 -0.04 1.69 1.93 1iuyA8 LYS 4 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1iuyA8 LYS 4 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1iuyA8 LYS 4 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.97 1iuyA8 GLN 5 H -0.00 0.09 -0.10 -0.55 8.47 7.91 1iuyA8 GLN 5 HA -0.00 0.13 0.56 -0.75 4.36 4.29 1iuyA8 GLN 5 HB2 -0.00 0.08 -0.24 -0.04 2.15 1.95 1iuyA8 GLN 5 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 1iuyA8 GLN 5 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 1iuyA8 GLN 5 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 1iuyA8 GLN 5 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1iuyA8 GLN 5 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 1iuyA8 GLY 6 H -0.00 0.17 -0.02 -0.55 8.43 8.03 1iuyA8 GLY 6 HA2 -0.00 0.20 0.58 -0.51 4.01 4.28 1iuyA8 GLY 6 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.78 1iuyA8 GLU 7 H -0.00 0.16 -0.01 -0.55 8.60 8.21 1iuyA8 GLU 7 HA -0.00 -0.01 0.46 -0.75 4.29 3.99 1iuyA8 GLU 7 HB2 -0.00 0.06 -0.41 -0.04 2.09 1.70 1iuyA8 GLU 7 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 1iuyA8 GLU 7 HG2 -0.00 0.07 0.00 -0.04 2.34 2.37 1iuyA8 GLU 7 HG3 -0.00 -0.02 0.16 -0.04 2.34 2.44 1iuyA8 SER 8 H -0.00 0.08 0.09 -0.55 8.46 8.09 1iuyA8 SER 8 HA -0.00 0.04 0.41 -0.75 4.49 4.18 1iuyA8 SER 8 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.92 1iuyA8 SER 8 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 1iuyA8 ASP 9 H -0.00 0.10 0.17 -0.55 8.40 8.12 1iuyA8 ASP 9 HA -0.00 0.24 0.86 -0.75 4.63 4.98 1iuyA8 ASP 9 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 1iuyA8 ASP 9 HB3 -0.00 -0.08 -0.02 -0.04 2.70 2.56 1iuyA8 PRO 10 HA -0.00 0.11 0.40 -0.51 4.44 4.45 1iuyA8 PRO 10 HB2 -0.00 0.00 -0.09 -0.04 2.28 2.15 1iuyA8 PRO 10 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 1iuyA8 PRO 10 HG2 -0.00 -0.11 0.14 -0.04 2.03 2.02 1iuyA8 PRO 10 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 1iuyA8 PRO 10 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1iuyA8 PRO 10 HD3 -0.00 0.23 0.20 -0.04 3.65 4.04 1iuyA8 GLU 11 H -0.00 0.07 -0.03 -0.55 8.60 8.10 1iuyA8 GLU 11 HA -0.00 0.00 0.33 -0.75 4.29 3.87 1iuyA8 GLU 11 HB2 -0.00 0.01 -0.45 -0.04 2.09 1.60 1iuyA8 GLU 11 HB3 -0.00 0.06 0.25 -0.04 1.99 2.26 1iuyA8 GLU 11 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1iuyA8 GLU 11 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 1iuyA8 ARG 12 H -0.00 0.04 0.05 -0.55 8.46 8.00 1iuyA8 ARG 12 HA -0.00 0.12 0.58 -0.75 4.34 4.28 1iuyA8 ARG 12 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1iuyA8 ARG 12 HB3 -0.00 0.06 -0.09 -0.04 1.80 1.73 1iuyA8 ARG 12 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.62 1iuyA8 ARG 12 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.56 1iuyA8 ARG 12 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1iuyA8 ARG 12 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1iuyA8 LYS 13 H -0.00 0.06 0.08 -0.55 8.42 8.00 1iuyA8 LYS 13 HA -0.00 0.14 0.53 -0.75 4.32 4.23 1iuyA8 LYS 13 HB2 -0.00 0.11 -0.42 -0.04 1.87 1.51 1iuyA8 LYS 13 HB3 -0.00 -0.15 -0.00 -0.04 1.79 1.60 1iuyA8 LYS 13 HG2 -0.00 -0.04 -0.14 -0.04 1.46 1.24 1iuyA8 LYS 13 HG3 -0.00 0.05 0.06 -0.04 1.46 1.53 1iuyA8 LYS 13 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1iuyA8 LYS 13 HD3 -0.00 0.05 -0.08 -0.04 1.68 1.60 1iuyA8 LYS 13 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1iuyA8 LYS 13 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1iuyA8 GLU 14 H -0.00 0.13 0.12 -0.55 8.60 8.30 1iuyA8 GLU 14 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 1iuyA8 GLU 14 HB2 -0.00 -0.03 -0.04 -0.04 2.09 1.97 1iuyA8 GLU 14 HB3 -0.00 0.27 0.15 -0.04 1.99 2.37 1iuyA8 GLU 14 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1iuyA8 GLU 14 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1iuyA8 THR 15 H -0.00 0.13 -0.01 -0.55 8.28 7.85 1iuyA8 THR 15 HA -0.01 0.25 0.88 -0.75 4.39 4.76 1iuyA8 THR 15 HB -0.00 0.00 0.12 -0.04 4.32 4.39 1iuyA8 THR 15 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1iuyA8 ARG 16 H -0.01 0.15 -0.17 -0.55 8.46 7.88 1iuyA8 ARG 16 HA -0.01 0.26 0.90 -0.75 4.34 4.75 1iuyA8 ARG 16 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.81 1iuyA8 ARG 16 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.70 1iuyA8 ARG 16 HG2 -0.01 0.03 0.07 -0.04 1.67 1.73 1iuyA8 ARG 16 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1iuyA8 ARG 16 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1iuyA8 ARG 16 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1iuyA8 GLN 17 H -0.01 0.05 -0.06 -0.55 8.47 7.90 1iuyA8 GLN 17 HA -0.01 0.09 0.33 -0.75 4.36 4.01 1iuyA8 GLN 17 HB2 -0.01 0.06 -0.47 -0.04 2.15 1.68 1iuyA8 GLN 17 HB3 -0.02 -0.18 0.22 -0.04 2.02 2.00 1iuyA8 GLN 17 HG2 -0.02 -0.04 -0.03 -0.04 2.40 2.27 1iuyA8 GLN 17 HG3 -0.01 0.04 0.00 -0.04 2.39 2.38 1iuyA8 GLN 17 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1iuyA8 GLN 17 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 1iuyA8 LYS 18 H -0.01 0.51 0.43 -0.55 8.42 8.80 1iuyA8 LYS 18 HA -0.01 -0.01 0.34 -0.75 4.32 3.88 1iuyA8 LYS 18 HB2 -0.01 -0.09 -0.45 -0.04 1.87 1.27 1iuyA8 LYS 18 HB3 -0.01 0.11 0.21 -0.04 1.79 2.06 1iuyA8 LYS 18 HG2 -0.01 0.01 0.02 -0.04 1.46 1.43 1iuyA8 LYS 18 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1iuyA8 LYS 18 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1iuyA8 LYS 18 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1iuyA8 LYS 18 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1iuyA8 LYS 18 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1iuyA8 VAL 19 H -0.02 -0.06 -0.04 -0.55 8.24 7.57 1iuyA8 VAL 19 HA -0.02 0.27 0.84 -0.75 4.13 4.47 1iuyA8 VAL 19 HB -0.02 -0.09 -0.09 -0.04 2.12 1.88 1iuyA8 VAL 19 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 1iuyA8 VAL 19 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.66 1iuyA8 ASP 20 H -0.03 -0.11 0.04 -0.55 8.40 7.76 1iuyA8 ASP 20 HA -0.03 -0.03 0.39 -0.75 4.63 4.20 1iuyA8 ASP 20 HB2 -0.03 -0.01 -0.33 -0.04 2.71 2.31 1iuyA8 ASP 20 HB3 -0.04 0.14 0.21 -0.04 2.70 2.97 1iuyA8 ASP 21 H -0.05 0.14 0.12 -0.55 8.40 8.07 1iuyA8 ASP 21 HA -0.05 0.15 0.88 -0.75 4.63 4.85 1iuyA8 ASP 21 HB2 -0.09 0.04 0.06 -0.04 2.71 2.67 1iuyA8 ASP 21 HB3 -0.09 -0.00 -0.02 -0.04 2.70 2.55 1iuyA8 ASP 22 H -0.04 0.01 0.14 -0.55 8.40 7.96 1iuyA8 ASP 22 HA 0.02 0.10 0.37 -0.75 4.63 4.36 1iuyA8 ASP 22 HB2 -0.05 0.01 -0.40 -0.04 2.71 2.23 1iuyA8 ASP 22 HB3 -0.04 0.00 -0.09 -0.04 2.70 2.53 1iuyA8 ARG 23 H -0.07 0.22 0.16 -0.55 8.46 8.21 1iuyA8 ARG 23 HA -0.19 0.12 0.42 -0.75 4.34 3.93 1iuyA8 ARG 23 HB2 -0.08 0.00 0.18 -0.04 1.90 1.96 1iuyA8 ARG 23 HB3 -0.03 0.07 0.00 -0.04 1.80 1.81 1iuyA8 ARG 23 HG2 -0.27 0.07 0.04 -0.04 1.67 1.47 1iuyA8 ARG 23 HG3 -0.65 -0.00 0.05 -0.04 1.67 1.02 1iuyA8 ARG 23 HD2 -0.12 0.04 0.08 -0.04 3.22 3.18 1iuyA8 ARG 23 HD3 -0.19 0.07 0.03 -0.04 3.22 3.08 1iuyA8 LYS 24 H 0.02 0.01 -0.30 -0.55 8.42 7.59 1iuyA8 LYS 24 HA 0.09 0.20 0.72 -0.75 4.32 4.57 1iuyA8 LYS 24 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 1iuyA8 LYS 24 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 1iuyA8 LYS 24 HG2 0.03 0.02 0.08 -0.04 1.46 1.55 1iuyA8 LYS 24 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1iuyA8 LYS 24 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1iuyA8 LYS 24 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1iuyA8 LYS 24 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1iuyA8 LYS 24 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1iuyA8 HIS 25 H 0.15 0.30 -0.55 -0.55 8.41 7.76 1iuyA8 HIS 25 HA 0.00 0.20 0.84 -0.75 4.63 4.91 1iuyA8 HIS 25 HB2 -0.00 -0.11 -0.21 -0.04 3.26 2.91 1iuyA8 HIS 25 HB3 0.01 0.08 0.00 -0.04 3.20 3.25 1iuyA8 HIS 25 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 1iuyA8 HIS 25 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.71 1iuyA8 GLU 26 H 0.14 0.43 0.18 -0.55 8.60 8.80 1iuyA8 GLU 26 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1iuyA8 GLU 26 HB2 0.21 0.06 0.16 -0.04 2.09 2.48 1iuyA8 GLU 26 HB3 0.17 0.05 -0.03 -0.04 1.99 2.14 1iuyA8 GLU 26 HG2 0.11 0.03 0.03 -0.04 2.34 2.47 1iuyA8 GLU 26 HG3 0.07 -0.01 0.05 -0.04 2.34 2.41 1iuyA8 ILE 27 H 0.10 0.10 -0.32 -0.55 8.25 7.59 1iuyA8 ILE 27 HA 0.00 0.16 0.50 -0.75 4.18 4.09 1iuyA8 ILE 27 HB 0.04 -0.00 -0.09 -0.04 1.89 1.80 1iuyA8 ILE 27 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 1iuyA8 ILE 27 HG13 0.18 0.02 0.08 -0.04 1.21 1.44 1iuyA8 ILE 27 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1iuyA8 ILE 27 HD13 0.07 0.01 0.03 -0.04 0.88 0.94 1iuyA8 GLU 28 H 0.00 0.06 -0.36 -0.55 8.60 7.76 1iuyA8 GLU 28 HA -0.05 0.07 0.40 -0.75 4.29 3.95 1iuyA8 GLU 28 HB2 -0.01 0.02 0.00 -0.04 2.09 2.06 1iuyA8 GLU 28 HB3 -0.09 0.09 0.07 -0.04 1.99 2.02 1iuyA8 GLU 28 HG2 -0.14 -0.05 -0.08 -0.04 2.34 2.03 1iuyA8 GLU 28 HG3 -0.10 0.01 -0.01 -0.04 2.34 2.19 1iuyA8 ALA 29 H -0.12 0.68 -0.12 -0.55 8.40 8.30 1iuyA8 ALA 29 HA -0.10 0.06 0.39 -0.75 4.34 3.93 1iuyA8 ALA 29 HB3 -0.13 0.06 0.02 -0.04 1.41 1.32 1iuyA8 ALA 30 H -0.04 0.29 -0.46 -0.55 8.40 7.64 1iuyA8 ALA 30 HA -0.03 0.06 0.39 -0.75 4.34 4.01 1iuyA8 ALA 30 HB3 -0.02 0.09 0.10 -0.04 1.41 1.53 1iuyA8 ILE 31 H -0.03 0.38 -0.31 -0.55 8.25 7.74 1iuyA8 ILE 31 HA -0.02 0.01 0.40 -0.75 4.18 3.80 1iuyA8 ILE 31 HB -0.04 0.16 0.06 -0.04 1.89 2.03 1iuyA8 ILE 31 HG12 -0.02 -0.06 0.00 -0.04 1.49 1.38 1iuyA8 ILE 31 HG13 -0.03 0.25 0.13 -0.04 1.21 1.52 1iuyA8 ILE 31 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.77 1iuyA8 ILE 31 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.70 1iuyA8 VAL 32 H -0.03 0.37 -0.34 -0.55 8.24 7.69 1iuyA8 VAL 32 HA 0.03 0.02 0.41 -0.75 4.13 3.85 1iuyA8 VAL 32 HB 0.03 0.14 0.05 -0.04 2.12 2.30 1iuyA8 VAL 32 HG13 0.26 -0.01 -0.01 -0.04 0.97 1.17 1iuyA8 VAL 32 HG23 0.06 0.04 -0.00 -0.04 0.95 1.00 1iuyA8 ARG 33 H -0.05 0.34 -0.35 -0.55 8.46 7.85 1iuyA8 ARG 33 HA -0.07 0.08 0.50 -0.75 4.34 4.09 1iuyA8 ARG 33 HB2 -0.04 0.13 0.18 -0.04 1.90 2.13 1iuyA8 ARG 33 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.69 1iuyA8 ARG 33 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.61 1iuyA8 ARG 33 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.59 1iuyA8 ARG 33 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 1iuyA8 ARG 33 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1iuyA8 ILE 34 H -0.07 0.52 -0.08 -0.55 8.25 8.07 1iuyA8 ILE 34 HA -0.06 0.09 0.49 -0.75 4.18 3.94 1iuyA8 ILE 34 HB -0.04 0.03 0.10 -0.04 1.89 1.94 1iuyA8 ILE 34 HG12 -0.03 -0.01 -0.02 -0.04 1.49 1.39 1iuyA8 ILE 34 HG13 -0.04 0.20 0.11 -0.04 1.21 1.44 1iuyA8 ILE 34 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1iuyA8 ILE 34 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1iuyA8 MET 35 H -0.15 0.58 -0.07 -0.55 8.47 8.28 1iuyA8 MET 35 HA -0.11 -0.03 0.26 -0.75 4.52 3.89 1iuyA8 MET 35 HB2 -0.37 0.10 0.07 -0.04 2.15 1.90 1iuyA8 MET 35 HB3 -0.12 -0.04 0.00 -0.04 2.03 1.84 1iuyA8 MET 35 HG2 -0.02 0.21 0.07 -0.04 2.63 2.84 1iuyA8 MET 35 HG3 0.10 -0.05 -0.10 -0.04 2.56 2.47 1iuyA8 MET 35 HE3 0.16 0.03 -0.22 -0.04 2.10 2.03 1iuyA8 LYS 36 H -0.46 0.24 -0.72 -0.55 8.42 6.93 1iuyA8 LYS 36 HA -0.59 -0.02 0.38 -0.75 4.32 3.33 1iuyA8 LYS 36 HB2 -0.26 0.27 0.20 -0.04 1.87 2.04 1iuyA8 LYS 36 HB3 -0.12 0.02 -0.03 -0.04 1.79 1.62 1iuyA8 LYS 36 HG2 0.04 -0.04 0.08 -0.04 1.46 1.50 1iuyA8 LYS 36 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 1iuyA8 LYS 36 HD2 0.08 -0.07 0.01 -0.04 1.69 1.67 1iuyA8 LYS 36 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 1iuyA8 LYS 36 HE2 0.05 -0.04 0.01 -0.04 2.99 2.97 1iuyA8 LYS 36 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1iuyA8 SER 37 H -0.14 0.27 -0.41 -0.55 8.46 7.64 1iuyA8 SER 37 HA -0.03 0.18 0.87 -0.75 4.49 4.76 1iuyA8 SER 37 HB2 -0.04 0.01 0.03 -0.04 3.95 3.90 1iuyA8 SER 37 HB3 -0.05 -0.01 0.16 -0.04 3.93 3.99 1iuyA8 ARG 38 H -0.06 0.71 0.22 -0.55 8.46 8.78 1iuyA8 ARG 38 HA -0.01 0.06 0.43 -0.75 4.34 4.07 1iuyA8 ARG 38 HB2 -0.03 0.10 -0.09 -0.04 1.90 1.83 1iuyA8 ARG 38 HB3 0.00 -0.01 -0.27 -0.04 1.80 1.48 1iuyA8 ARG 38 HG2 -0.00 0.03 0.04 -0.04 1.67 1.69 1iuyA8 ARG 38 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 1iuyA8 ARG 38 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1iuyA8 ARG 38 HD3 0.01 -0.05 -0.11 -0.04 3.22 3.02 1iuyA8 LYS 39 H -0.05 0.23 -0.30 -0.55 8.42 7.73 1iuyA8 LYS 39 HA 0.09 0.17 0.45 -0.75 4.32 4.28 1iuyA8 LYS 39 HB2 0.04 0.11 0.27 -0.04 1.87 2.25 1iuyA8 LYS 39 HB3 0.08 -0.09 0.07 -0.04 1.79 1.81 1iuyA8 LYS 39 HG2 0.02 0.25 -0.60 -0.04 1.46 1.08 1iuyA8 LYS 39 HG3 0.04 -0.06 -0.08 -0.04 1.46 1.31 1iuyA8 LYS 39 HD2 0.12 -0.10 0.02 -0.04 1.69 1.69 1iuyA8 LYS 39 HD3 0.08 0.17 -0.04 -0.04 1.68 1.85 1iuyA8 LYS 39 HE2 0.09 -0.03 0.08 -0.04 2.99 3.09 1iuyA8 LYS 39 HE3 0.02 0.13 0.01 -0.04 2.99 3.11 1iuyA8 LYS 40 H 0.04 0.75 0.36 -0.55 8.42 9.02 1iuyA8 LYS 40 HA 0.07 0.24 1.07 -0.75 4.32 4.95 1iuyA8 LYS 40 HB2 0.04 -0.03 0.10 -0.04 1.87 1.93 1iuyA8 LYS 40 HB3 0.03 0.01 0.21 -0.04 1.79 1.99 1iuyA8 LYS 40 HG2 0.02 -0.10 -0.16 -0.04 1.46 1.19 1iuyA8 LYS 40 HG3 0.04 0.18 0.06 -0.04 1.46 1.69 1iuyA8 LYS 40 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1iuyA8 LYS 40 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 1iuyA8 LYS 40 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 1iuyA8 LYS 40 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1iuyA8 MET 41 H 0.09 0.44 0.16 -0.55 8.47 8.61 1iuyA8 MET 41 HA 0.03 0.16 0.86 -0.75 4.52 4.82 1iuyA8 MET 41 HB2 0.05 0.02 -0.33 -0.04 2.15 1.84 1iuyA8 MET 41 HB3 0.10 0.01 -0.11 -0.04 2.03 1.99 1iuyA8 MET 41 HG2 0.05 -0.14 0.01 -0.04 2.63 2.50 1iuyA8 MET 41 HG3 0.02 0.10 -0.02 -0.04 2.56 2.62 1iuyA8 MET 41 HE3 0.01 0.03 -0.21 -0.04 2.10 1.89 1iuyA8 GLN 42 H 0.03 0.11 0.16 -0.55 8.47 8.22 1iuyA8 GLN 42 HA -0.09 0.21 0.84 -0.75 4.36 4.57 1iuyA8 GLN 42 HB2 -0.00 0.06 0.14 -0.04 2.15 2.31 1iuyA8 GLN 42 HB3 0.00 -0.21 0.05 -0.04 2.02 1.82 1iuyA8 GLN 42 HG2 -0.07 0.04 -0.13 -0.04 2.40 2.19 1iuyA8 GLN 42 HG3 -0.03 0.07 -0.04 -0.04 2.39 2.34 1iuyA8 GLN 42 HE21 -0.04 -0.06 -0.06 -0.04 6.97 6.77 1iuyA8 GLN 42 HE22 -0.02 0.07 -0.01 -0.04 7.69 7.69 1iuyA8 HIS 43 H -0.03 0.47 0.29 -0.55 8.41 8.58 1iuyA8 HIS 43 HA 0.17 0.12 0.43 -0.75 4.63 4.60 1iuyA8 HIS 43 HB2 -0.13 0.21 0.25 -0.04 3.26 3.55 1iuyA8 HIS 43 HB3 -0.03 -0.12 0.20 -0.04 3.20 3.21 1iuyA8 HIS 43 HD2 0.10 -0.09 -0.05 -0.04 6.97 6.88 1iuyA8 HIS 43 HE1 0.07 0.03 -0.01 -0.04 7.75 7.79 1iuyA8 ASN 44 H 0.04 0.14 0.03 -0.55 8.53 8.19 1iuyA8 ASN 44 HA -0.04 0.12 0.39 -0.75 4.76 4.48 1iuyA8 ASN 44 HB2 -0.02 -0.05 0.10 -0.04 2.88 2.87 1iuyA8 ASN 44 HB3 -0.02 0.08 -0.04 -0.04 2.79 2.77 1iuyA8 ASN 44 HD21 -0.04 0.00 0.02 -0.04 7.03 6.98 1iuyA8 ASN 44 HD22 -0.06 0.06 0.01 -0.04 7.74 7.71 1iuyA8 VAL 45 H 0.03 0.02 -0.33 -0.55 8.24 7.42 1iuyA8 VAL 45 HA 0.02 0.11 0.38 -0.75 4.13 3.88 1iuyA8 VAL 45 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1iuyA8 VAL 45 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 1iuyA8 VAL 45 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1iuyA8 LEU 46 H 0.09 0.61 -0.20 -0.55 8.37 8.33 1iuyA8 LEU 46 HA 0.05 0.00 0.39 -0.75 4.35 4.04 1iuyA8 LEU 46 HB2 0.12 0.02 0.03 -0.04 1.64 1.77 1iuyA8 LEU 46 HB3 0.17 0.14 0.11 -0.04 1.64 2.01 1iuyA8 LEU 46 HG 0.05 -0.07 -0.13 -0.04 1.64 1.45 1iuyA8 LEU 46 HD13 0.03 -0.01 0.00 -0.04 0.93 0.90 1iuyA8 LEU 46 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 1iuyA8 VAL 47 H 0.10 0.45 -0.34 -0.55 8.24 7.91 1iuyA8 VAL 47 HA 0.05 0.00 0.46 -0.75 4.13 3.89 1iuyA8 VAL 47 HB 0.03 0.11 0.10 -0.04 2.12 2.32 1iuyA8 VAL 47 HG13 0.02 -0.03 0.02 -0.04 0.97 0.94 1iuyA8 VAL 47 HG23 0.18 -0.03 -0.02 -0.04 0.95 1.04 1iuyA8 ALA 48 H 0.02 0.37 -0.29 -0.55 8.40 7.96 1iuyA8 ALA 48 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1iuyA8 ALA 48 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1iuyA8 GLU 49 H 0.01 0.54 0.01 -0.55 8.60 8.61 1iuyA8 GLU 49 HA -0.01 0.10 0.44 -0.75 4.29 4.07 1iuyA8 GLU 49 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 1iuyA8 GLU 49 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.90 1iuyA8 GLU 49 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1iuyA8 GLU 49 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1iuyA8 VAL 50 H 0.00 0.47 -0.05 -0.55 8.24 8.11 1iuyA8 VAL 50 HA -0.02 0.04 0.35 -0.75 4.13 3.75 1iuyA8 VAL 50 HB -0.00 -0.00 0.10 -0.04 2.12 2.18 1iuyA8 VAL 50 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 1iuyA8 VAL 50 HG23 -0.00 -0.04 0.02 -0.04 0.95 0.88 1iuyA8 THR 51 H -0.02 0.31 -0.27 -0.55 8.28 7.75 1iuyA8 THR 51 HA -0.07 -0.02 0.31 -0.75 4.39 3.85 1iuyA8 THR 51 HB -0.03 0.16 0.16 -0.04 4.32 4.57 1iuyA8 THR 51 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 1iuyA8 GLN 52 H -0.03 0.37 -0.39 -0.55 8.47 7.88 1iuyA8 GLN 52 HA -0.03 0.04 0.45 -0.75 4.36 4.06 1iuyA8 GLN 52 HB2 -0.02 0.18 0.20 -0.04 2.15 2.47 1iuyA8 GLN 52 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 1iuyA8 GLN 52 HG2 -0.02 -0.09 0.02 -0.04 2.40 2.26 1iuyA8 GLN 52 HG3 -0.02 0.12 0.11 -0.04 2.39 2.56 1iuyA8 GLN 52 HE21 -0.02 0.01 0.03 -0.04 6.97 6.95 1iuyA8 GLN 52 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.63 1iuyA8 GLN 53 H -0.03 0.44 -0.31 -0.55 8.47 8.03 1iuyA8 GLN 53 HA -0.02 0.02 0.49 -0.75 4.36 4.10 1iuyA8 GLN 53 HB2 -0.02 0.09 0.24 -0.04 2.15 2.41 1iuyA8 GLN 53 HB3 -0.02 -0.09 -0.01 -0.04 2.02 1.85 1iuyA8 GLN 53 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 1iuyA8 GLN 53 HG3 -0.02 0.04 0.02 -0.04 2.39 2.40 1iuyA8 GLN 53 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1iuyA8 GLN 53 HE22 -0.02 -0.06 -0.08 -0.04 7.69 7.50 1iuyA8 LEU 54 H -0.06 0.57 -0.21 -0.55 8.37 8.12 1iuyA8 LEU 54 HA -0.04 0.10 0.89 -0.75 4.35 4.54 1iuyA8 LEU 54 HB2 -0.15 0.06 0.14 -0.04 1.64 1.65 1iuyA8 LEU 54 HB3 -0.16 -0.11 0.18 -0.04 1.64 1.51 1iuyA8 LEU 54 HG -0.03 0.00 -0.18 -0.04 1.64 1.39 1iuyA8 LEU 54 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1iuyA8 LEU 54 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.82 1iuyA8 LYS 55 H -0.05 0.34 -0.52 -0.55 8.42 7.64 1iuyA8 LYS 55 HA -0.11 0.28 0.92 -0.75 4.32 4.67 1iuyA8 LYS 55 HB2 -0.04 0.17 0.13 -0.04 1.87 2.08 1iuyA8 LYS 55 HB3 -0.03 -0.05 0.22 -0.04 1.79 1.88 1iuyA8 LYS 55 HG2 -0.05 -0.07 0.09 -0.04 1.46 1.38 1iuyA8 LYS 55 HG3 -0.08 0.21 0.02 -0.04 1.46 1.58 1iuyA8 LYS 55 HD2 -0.04 -0.09 -0.10 -0.04 1.69 1.43 1iuyA8 LYS 55 HD3 -0.03 0.02 0.05 -0.04 1.68 1.68 1iuyA8 LYS 55 HE2 -0.02 0.02 0.05 -0.04 2.99 2.99 1iuyA8 LYS 55 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1iuyA8 ALA 56 H -0.02 -0.06 -0.30 -0.55 8.40 7.47 1iuyA8 ALA 56 HA 0.01 0.25 0.91 -0.75 4.34 4.76 1iuyA8 ALA 56 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 1iuyA8 ARG 57 H 0.06 -0.03 0.06 -0.55 8.46 8.00 1iuyA8 ARG 57 HA 0.12 0.14 0.55 -0.75 4.34 4.39 1iuyA8 ARG 57 HB2 0.28 -0.03 0.12 -0.04 1.90 2.23 1iuyA8 ARG 57 HB3 0.35 0.00 -0.03 -0.04 1.80 2.08 1iuyA8 ARG 57 HG2 0.08 0.05 0.02 -0.04 1.67 1.79 1iuyA8 ARG 57 HG3 0.09 -0.01 0.03 -0.04 1.67 1.74 1iuyA8 ARG 57 HD2 0.13 -0.03 0.00 -0.04 3.22 3.29 1iuyA8 ARG 57 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.24 1iuyA8 PHE 58 H 0.05 0.18 -0.04 -0.55 8.34 7.98 1iuyA8 PHE 58 HA 0.00 0.12 0.24 -0.75 4.62 4.23 1iuyA8 PHE 58 HB2 0.00 -0.10 0.14 -0.04 3.15 3.15 1iuyA8 PHE 58 HB3 0.00 0.26 -0.07 -0.04 3.06 3.21 1iuyA8 PHE 58 HD2 0.00 -0.07 -0.26 -0.04 7.28 6.91 1iuyA8 PHE 58 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.29 1iuyA8 PHE 58 HZ 0.01 -0.00 0.05 -0.04 7.32 7.34 1iuyA8 LEU 59 H 0.16 0.14 0.08 -0.55 8.37 8.20 1iuyA8 LEU 59 HA -0.17 0.24 0.82 -0.75 4.35 4.48 1iuyA8 LEU 59 HB2 0.03 -0.01 0.18 -0.04 1.64 1.80 1iuyA8 LEU 59 HB3 -0.03 -0.03 0.05 -0.04 1.64 1.59 1iuyA8 LEU 59 HG 0.03 -0.06 -0.04 -0.04 1.64 1.54 1iuyA8 LEU 59 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 1iuyA8 LEU 59 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.82 1iuyA8 PRO 60 HA -0.26 0.05 0.42 -0.51 4.44 4.13 1iuyA8 PRO 60 HB2 -0.12 -0.04 -0.11 -0.04 2.28 1.96 1iuyA8 PRO 60 HB3 -0.32 0.01 0.06 -0.04 2.02 1.73 1iuyA8 PRO 60 HG2 -0.14 -0.16 0.12 -0.04 2.03 1.81 1iuyA8 PRO 60 HG3 -0.21 0.18 0.09 -0.04 2.03 2.05 1iuyA8 PRO 60 HD2 -0.21 0.02 0.35 -0.04 3.68 3.80 1iuyA8 PRO 60 HD3 -0.49 0.65 0.34 -0.04 3.65 4.11 1iuyA8 SER 61 H -0.09 0.15 -0.08 -0.55 8.46 7.90 1iuyA8 SER 61 HA -0.03 0.09 0.38 -0.75 4.49 4.18 1iuyA8 SER 61 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 1iuyA8 SER 61 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 1iuyA8 PRO 62 HA 0.02 0.06 0.33 -0.51 4.44 4.34 1iuyA8 PRO 62 HB2 0.02 0.05 -0.02 -0.04 2.28 2.28 1iuyA8 PRO 62 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1iuyA8 PRO 62 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 1iuyA8 PRO 62 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 1iuyA8 PRO 62 HD2 -0.01 0.12 0.19 -0.04 3.68 3.95 1iuyA8 PRO 62 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1iuyA8 VAL 63 H 0.01 0.10 -0.45 -0.55 8.24 7.36 1iuyA8 VAL 63 HA 0.03 0.06 0.33 -0.75 4.13 3.80 1iuyA8 VAL 63 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1iuyA8 VAL 63 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 1iuyA8 VAL 63 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1iuyA8 VAL 64 H 0.03 0.32 -0.01 -0.55 8.24 8.02 1iuyA8 VAL 64 HA 0.02 0.03 0.41 -0.75 4.13 3.85 1iuyA8 VAL 64 HB 0.04 -0.07 0.03 -0.04 2.12 2.08 1iuyA8 VAL 64 HG13 0.05 0.02 0.07 -0.04 0.97 1.06 1iuyA8 VAL 64 HG23 0.04 0.08 0.08 -0.04 0.95 1.11 1iuyA8 ILE 65 H 0.02 0.30 -0.41 -0.55 8.25 7.61 1iuyA8 ILE 65 HA 0.00 -0.02 0.30 -0.75 4.18 3.71 1iuyA8 ILE 65 HB 0.04 0.11 0.13 -0.04 1.89 2.13 1iuyA8 ILE 65 HG12 -0.00 -0.02 -0.09 -0.04 1.49 1.34 1iuyA8 ILE 65 HG13 0.00 0.03 -0.12 -0.04 1.21 1.09 1iuyA8 ILE 65 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1iuyA8 ILE 65 HD13 -0.01 0.00 -0.33 -0.04 0.88 0.51 1iuyA8 LYS 66 H 0.05 0.75 -0.13 -0.55 8.42 8.54 1iuyA8 LYS 66 HA 0.03 -0.01 0.40 -0.75 4.32 3.98 1iuyA8 LYS 66 HB2 0.08 0.22 0.20 -0.04 1.87 2.33 1iuyA8 LYS 66 HB3 0.06 -0.01 -0.03 -0.04 1.79 1.78 1iuyA8 LYS 66 HG2 0.29 -0.05 0.04 -0.04 1.46 1.70 1iuyA8 LYS 66 HG3 0.22 -0.02 -0.02 -0.04 1.46 1.61 1iuyA8 LYS 66 HD2 0.27 -0.02 -0.01 -0.04 1.69 1.88 1iuyA8 LYS 66 HD3 0.11 0.02 -0.02 -0.04 1.68 1.75 1iuyA8 LYS 66 HE2 0.07 0.02 -0.07 -0.04 2.99 2.97 1iuyA8 LYS 66 HE3 0.07 -0.04 0.01 -0.04 2.99 2.99 1iuyA8 LYS 67 H 0.02 0.40 -0.12 -0.55 8.42 8.15 1iuyA8 LYS 67 HA -0.01 0.04 0.42 -0.75 4.32 4.01 1iuyA8 LYS 67 HB2 0.01 0.04 0.14 -0.04 1.87 2.03 1iuyA8 LYS 67 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 1iuyA8 LYS 67 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.41 1iuyA8 LYS 67 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 1iuyA8 LYS 67 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1iuyA8 LYS 67 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1iuyA8 LYS 67 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1iuyA8 LYS 67 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1iuyA8 ARG 68 H -0.02 0.54 -0.21 -0.55 8.46 8.22 1iuyA8 ARG 68 HA -0.04 0.03 0.38 -0.75 4.34 3.95 1iuyA8 ARG 68 HB2 -0.04 0.16 0.11 -0.04 1.90 2.09 1iuyA8 ARG 68 HB3 -0.06 -0.07 -0.03 -0.04 1.80 1.60 1iuyA8 ARG 68 HG2 -0.00 0.23 0.03 -0.04 1.67 1.89 1iuyA8 ARG 68 HG3 -0.00 -0.12 -0.17 -0.04 1.67 1.34 1iuyA8 ARG 68 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1iuyA8 ARG 68 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1iuyA8 ILE 69 H -0.08 0.57 -0.19 -0.55 8.25 7.99 1iuyA8 ILE 69 HA -0.19 -0.02 0.39 -0.75 4.18 3.60 1iuyA8 ILE 69 HB -0.22 0.17 0.12 -0.04 1.89 1.92 1iuyA8 ILE 69 HG12 -0.21 -0.08 -0.02 -0.04 1.49 1.14 1iuyA8 ILE 69 HG13 -0.11 0.17 0.10 -0.04 1.21 1.33 1iuyA8 ILE 69 HG23 -0.80 -0.02 -0.11 -0.04 0.93 -0.04 1iuyA8 ILE 69 HD13 -0.11 -0.02 -0.15 -0.04 0.88 0.56 1iuyA8 GLU 70 H -0.09 0.46 -0.22 -0.55 8.60 8.20 1iuyA8 GLU 70 HA -0.07 0.01 0.38 -0.75 4.29 3.86 1iuyA8 GLU 70 HB2 -0.03 0.08 0.15 -0.04 2.09 2.25 1iuyA8 GLU 70 HB3 -0.03 0.10 0.05 -0.04 1.99 2.07 1iuyA8 GLU 70 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1iuyA8 GLU 70 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.29 1iuyA8 GLY 71 H -0.06 0.39 -0.39 -0.55 8.43 7.82 1iuyA8 GLY 71 HA2 -0.03 0.07 0.51 -0.51 4.01 4.06 1iuyA8 GLY 71 HA3 -0.05 0.06 0.29 -0.51 4.01 3.80 1iuyA8 LEU 72 H -0.10 0.41 -0.18 -0.55 8.37 7.95 1iuyA8 LEU 72 HA -0.10 0.10 0.47 -0.75 4.35 4.05 1iuyA8 LEU 72 HB2 -0.11 0.13 0.17 -0.04 1.64 1.80 1iuyA8 LEU 72 HB3 0.03 -0.13 -0.03 -0.04 1.64 1.48 1iuyA8 LEU 72 HG -0.16 0.28 0.03 -0.04 1.64 1.76 1iuyA8 LEU 72 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.65 1iuyA8 LEU 72 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 1iuyA8 ILE 73 H -0.07 0.57 -0.05 -0.55 8.25 8.16 1iuyA8 ILE 73 HA 0.01 0.24 0.40 -0.75 4.18 4.08 1iuyA8 ILE 73 HB -0.03 0.09 0.06 -0.04 1.89 1.97 1iuyA8 ILE 73 HG12 -0.09 -0.13 -0.23 -0.04 1.49 0.99 1iuyA8 ILE 73 HG13 -0.17 0.29 0.04 -0.04 1.21 1.33 1iuyA8 ILE 73 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1iuyA8 ILE 73 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1iuyA8 GLU 74 H -0.01 0.28 -0.37 -0.55 8.60 7.96 1iuyA8 GLU 74 HA 0.01 0.08 0.52 -0.75 4.29 4.15 1iuyA8 GLU 74 HB2 -0.00 0.16 0.16 -0.04 2.09 2.38 1iuyA8 GLU 74 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1iuyA8 GLU 74 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1iuyA8 GLU 74 HG3 0.01 -0.01 0.10 -0.04 2.34 2.40 1iuyA8 ARG 75 H 0.06 0.19 -0.49 -0.55 8.46 7.66 1iuyA8 ARG 75 HA 0.08 0.12 0.68 -0.75 4.34 4.47 1iuyA8 ARG 75 HB2 0.14 0.02 0.24 -0.04 1.90 2.26 1iuyA8 ARG 75 HB3 0.36 -0.08 0.19 -0.04 1.80 2.23 1iuyA8 ARG 75 HG2 0.07 -0.05 0.04 -0.04 1.67 1.69 1iuyA8 ARG 75 HG3 0.03 0.04 -0.00 -0.04 1.67 1.69 1iuyA8 ARG 75 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.06 1iuyA8 ARG 75 HD3 -0.13 -0.05 -0.09 -0.04 3.22 2.90 1iuyA8 GLU 76 H 0.05 0.26 -0.68 -0.55 8.60 7.68 1iuyA8 GLU 76 HA -0.01 0.09 0.26 -0.75 4.29 3.87 1iuyA8 GLU 76 HB2 -0.03 0.09 -0.44 -0.04 2.09 1.67 1iuyA8 GLU 76 HB3 -0.10 -0.05 0.24 -0.04 1.99 2.04 1iuyA8 GLU 76 HG2 -0.04 -0.00 0.06 -0.04 2.34 2.32 1iuyA8 GLU 76 HG3 -0.01 0.04 -0.04 -0.04 2.34 2.28 1iuyA8 TYR 77 H 0.17 0.63 -0.20 -0.55 8.29 8.33 1iuyA8 TYR 77 HA -0.10 0.06 0.62 -0.75 4.56 4.39 1iuyA8 TYR 77 HB2 -0.03 0.06 0.12 -0.04 3.06 3.17 1iuyA8 TYR 77 HB3 0.01 -0.09 -0.11 -0.04 2.98 2.76 1iuyA8 TYR 77 HD2 0.03 0.03 -0.08 -0.04 7.15 7.09 1iuyA8 TYR 77 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.82 1iuyA8 LEU 78 H 0.09 0.16 -0.32 -0.55 8.37 7.75 1iuyA8 LEU 78 HA 0.06 0.25 1.03 -0.75 4.35 4.95 1iuyA8 LEU 78 HB2 -0.08 -0.02 -0.08 -0.04 1.64 1.42 1iuyA8 LEU 78 HB3 0.03 -0.04 0.11 -0.04 1.64 1.69 1iuyA8 LEU 78 HG 0.06 -0.09 -0.24 -0.04 1.64 1.33 1iuyA8 LEU 78 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 1iuyA8 LEU 78 HD23 0.26 0.05 -0.34 -0.04 0.89 0.82 1iuyA8 ALA 79 H 0.09 0.19 0.35 -0.55 8.40 8.50 1iuyA8 ALA 79 HA 0.05 0.13 0.71 -0.75 4.34 4.48 1iuyA8 ALA 79 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 1iuyA8 ARG 80 H 0.08 0.16 0.15 -0.55 8.46 8.30 1iuyA8 ARG 80 HA 0.15 0.31 0.91 -0.75 4.34 4.95 1iuyA8 ARG 80 HB2 0.08 -0.04 0.11 -0.04 1.90 2.01 1iuyA8 ARG 80 HB3 0.05 0.14 0.01 -0.04 1.80 1.96 1iuyA8 ARG 80 HG2 0.29 0.08 -0.07 -0.04 1.67 1.92 1iuyA8 ARG 80 HG3 0.21 -0.06 -0.05 -0.04 1.67 1.73 1iuyA8 ARG 80 HD2 0.06 -0.01 0.03 -0.04 3.22 3.26 1iuyA8 ARG 80 HD3 0.01 -0.13 -0.03 -0.04 3.22 3.03 1iuyA8 THR 81 H 0.00 0.30 0.22 -0.55 8.28 8.26 1iuyA8 THR 81 HA 0.02 0.17 0.63 -0.75 4.39 4.46 1iuyA8 THR 81 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1iuyA8 THR 81 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 1iuyA8 PRO 82 HA 0.01 0.12 0.35 -0.51 4.44 4.41 1iuyA8 PRO 82 HB2 0.00 0.04 -0.04 -0.04 2.28 2.25 1iuyA8 PRO 82 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1iuyA8 PRO 82 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1iuyA8 PRO 82 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 1iuyA8 PRO 82 HD2 0.01 0.04 0.22 -0.04 3.68 3.90 1iuyA8 PRO 82 HD3 0.01 0.22 0.19 -0.04 3.65 4.04 1iuyA8 GLU 83 H -0.00 0.06 -0.13 -0.55 8.60 7.98 1iuyA8 GLU 83 HA -0.00 0.09 0.39 -0.75 4.29 4.02 1iuyA8 GLU 83 HB2 -0.01 -0.11 0.10 -0.04 2.09 2.03 1iuyA8 GLU 83 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 1iuyA8 GLU 83 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 1iuyA8 GLU 83 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1iuyA8 ASP 84 H -0.02 0.07 -0.09 -0.55 8.40 7.82 1iuyA8 ASP 84 HA -0.01 0.28 0.83 -0.75 4.63 4.98 1iuyA8 ASP 84 HB2 -0.04 -0.11 0.04 -0.04 2.71 2.56 1iuyA8 ASP 84 HB3 -0.03 -0.04 0.11 -0.04 2.70 2.70 1iuyA8 ARG 85 H -0.02 0.19 0.11 -0.55 8.46 8.20 1iuyA8 ARG 85 HA -0.02 0.28 0.77 -0.75 4.34 4.62 1iuyA8 ARG 85 HB2 0.00 -0.02 0.12 -0.04 1.90 1.96 1iuyA8 ARG 85 HB3 0.02 0.01 0.21 -0.04 1.80 2.00 1iuyA8 ARG 85 HG2 0.01 0.11 -0.07 -0.04 1.67 1.69 1iuyA8 ARG 85 HG3 0.01 0.02 -0.04 -0.04 1.67 1.62 1iuyA8 ARG 85 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1iuyA8 ARG 85 HD3 0.03 -0.02 0.04 -0.04 3.22 3.22 1iuyA8 LYS 86 H -0.09 -0.01 -0.41 -0.55 8.42 7.35 1iuyA8 LYS 86 HA -0.14 0.27 0.92 -0.75 4.32 4.62 1iuyA8 LYS 86 HB2 -0.06 0.01 0.04 -0.04 1.87 1.82 1iuyA8 LYS 86 HB3 -0.04 -0.16 0.13 -0.04 1.79 1.68 1iuyA8 LYS 86 HG2 0.03 0.03 0.01 -0.04 1.46 1.48 1iuyA8 LYS 86 HG3 -0.01 -0.01 -0.27 -0.04 1.46 1.13 1iuyA8 LYS 86 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1iuyA8 LYS 86 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1iuyA8 LYS 86 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1iuyA8 LYS 86 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1iuyA8 VAL 87 H -0.17 0.05 -0.02 -0.55 8.24 7.55 1iuyA8 VAL 87 HA -0.23 0.05 0.85 -0.75 4.13 4.04 1iuyA8 VAL 87 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 1iuyA8 VAL 87 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.88 1iuyA8 VAL 87 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.79 1iuyA8 TYR 88 H -0.05 0.69 0.39 -0.55 8.29 8.76 1iuyA8 TYR 88 HA 0.02 0.39 1.06 -0.75 4.56 5.27 1iuyA8 TYR 88 HB2 0.02 0.03 0.04 -0.04 3.06 3.10 1iuyA8 TYR 88 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 1iuyA8 TYR 88 HD2 -0.01 0.05 -0.23 -0.04 7.15 6.92 1iuyA8 TYR 88 HE2 -0.17 -0.02 -0.13 -0.04 6.85 6.49 1iuyA8 THR 89 H 0.19 0.24 0.39 -0.55 8.28 8.54 1iuyA8 THR 89 HA 0.12 0.27 0.94 -0.75 4.39 4.96 1iuyA8 THR 89 HB 0.07 0.03 -0.09 -0.04 4.32 4.30 1iuyA8 THR 89 HG23 0.06 0.06 -0.37 -0.04 1.22 0.93 1iuyA8 TYR 90 H 0.19 0.44 0.17 -0.55 8.29 8.54 1iuyA8 TYR 90 HA 0.03 0.10 0.69 -0.75 4.56 4.63 1iuyA8 TYR 90 HB2 0.03 0.11 0.21 -0.04 3.06 3.36 1iuyA8 TYR 90 HB3 0.02 0.00 0.25 -0.04 2.98 3.21 1iuyA8 TYR 90 HD2 0.03 0.06 -0.02 -0.04 7.15 7.17 1iuyA8 TYR 90 HE2 0.05 0.01 -0.01 -0.04 6.85 6.86 1iuyA8 VAL 91 H -0.09 0.47 0.22 -0.55 8.24 8.29 1iuyA8 VAL 91 HA -0.11 0.14 0.69 -0.75 4.13 4.10 1iuyA8 VAL 91 HB -0.08 -0.01 0.08 -0.04 2.12 2.07 1iuyA8 VAL 91 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.69 1iuyA8 VAL 91 HG23 -0.05 0.04 -0.58 -0.04 0.95 0.32 1iuyA8 ALA 92 H -0.86 0.15 -0.50 -0.55 8.40 6.64 1iuyA8 ALA 92 HA -0.37 0.33 0.77 -0.75 4.34 4.33 1iuyA8 ALA 92 HB3 -0.67 0.02 0.09 -0.04 1.41 0.81