============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 32 0.900 -1.484 -4.447 9.209 -99.200 -91.000 TYR 42 0.840 -12.559 14.252 3.534 -99.200 -91.000 TYR 51 0.840 0.705 11.154 1.199 -99.200 -91.000 HIS 54 0.900 8.308 -0.435 7.481 -99.200 -91.000 PHE 56 1.000 9.703 -6.601 0.304 -99.200 -91.000 TYR 58 0.840 3.542 -8.690 2.094 -99.200 -91.000 HIS 62 0.900 -7.010 -8.272 -6.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aihA8 GLY 1 HA2 0.01 -0.14 0.17 -0.51 4.01 3.55 2aihA8 GLY 1 HA3 0.01 -0.07 0.11 -0.51 4.01 3.56 2aihA8 ASP 2 H 0.02 0.12 -0.00 -0.55 8.40 7.99 2aihA8 ASP 2 HA 0.01 0.08 0.47 -0.75 4.63 4.43 2aihA8 ASP 2 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 2aihA8 ASP 2 HB3 0.01 -0.05 0.18 -0.04 2.70 2.81 2aihA8 ASP 3 H 0.03 0.25 -0.15 -0.55 8.40 7.98 2aihA8 ASP 3 HA 0.03 0.06 0.52 -0.75 4.63 4.49 2aihA8 ASP 3 HB2 0.04 0.17 -0.21 -0.04 2.71 2.66 2aihA8 ASP 3 HB3 0.05 -0.02 0.04 -0.04 2.70 2.72 2aihA8 VAL 4 H 0.03 0.21 0.07 -0.55 8.24 8.00 2aihA8 VAL 4 HA 0.03 0.14 0.42 -0.75 4.13 3.97 2aihA8 VAL 4 HB 0.01 0.05 0.10 -0.04 2.12 2.23 2aihA8 VAL 4 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 2aihA8 VAL 4 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2aihA8 LYS 5 H 0.05 0.03 -0.24 -0.55 8.42 7.71 2aihA8 LYS 5 HA 0.29 0.22 0.71 -0.75 4.32 4.78 2aihA8 LYS 5 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 2aihA8 LYS 5 HB3 0.10 0.03 0.10 -0.04 1.79 1.98 2aihA8 LYS 5 HG2 0.04 -0.10 -0.15 -0.04 1.46 1.21 2aihA8 LYS 5 HG3 0.04 0.03 -0.03 -0.04 1.46 1.45 2aihA8 LYS 5 HD2 0.06 0.04 -0.07 -0.04 1.69 1.67 2aihA8 LYS 5 HD3 0.11 0.04 -0.05 -0.04 1.68 1.74 2aihA8 LYS 5 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2aihA8 LYS 5 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.83 2aihA8 SER 6 H 0.09 0.22 -0.75 -0.55 8.46 7.48 2aihA8 SER 6 HA 0.03 -0.02 0.49 -0.75 4.49 4.24 2aihA8 SER 6 HB2 0.06 0.01 -0.07 -0.04 3.95 3.90 2aihA8 SER 6 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 2aihA8 ALA 7 H -0.03 0.14 0.15 -0.55 8.40 8.11 2aihA8 ALA 7 HA -0.30 0.15 0.76 -0.75 4.34 4.20 2aihA8 ALA 7 HB3 -0.54 0.01 -0.07 -0.04 1.41 0.78 2aihA8 CYS 8 H -0.10 0.20 0.06 -0.55 8.50 8.10 2aihA8 CYS 8 HA 0.02 0.31 0.69 -0.75 4.58 4.85 2aihA8 CYS 8 HB2 -0.05 0.00 0.05 -0.04 2.97 2.93 2aihA8 CYS 8 HB3 -0.07 -0.13 -0.01 -0.04 2.97 2.72 2aihA8 CYS 9 H 0.01 0.88 0.23 -0.55 8.50 9.08 2aihA8 CYS 9 HA -0.04 0.13 0.72 -0.75 4.58 4.64 2aihA8 CYS 9 HB2 -0.02 0.00 -0.15 -0.04 2.97 2.76 2aihA8 CYS 9 HB3 0.04 0.08 -0.07 -0.04 2.97 2.98 2aihA8 ASP 10 H -0.03 0.12 -0.06 -0.55 8.40 7.90 2aihA8 ASP 10 HA 0.00 0.20 0.78 -0.75 4.63 4.86 2aihA8 ASP 10 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2aihA8 ASP 10 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 2aihA8 THR 11 H 0.00 0.13 0.13 -0.55 8.28 7.99 2aihA8 THR 11 HA 0.01 0.12 0.66 -0.75 4.39 4.42 2aihA8 THR 11 HB -0.00 -0.10 0.15 -0.04 4.32 4.33 2aihA8 THR 11 HG23 0.00 0.05 -0.06 -0.04 1.22 1.16 2aihA8 CYS 12 H 0.01 0.23 0.29 -0.55 8.50 8.48 2aihA8 CYS 12 HA -0.00 0.13 0.77 -0.75 4.58 4.73 2aihA8 CYS 12 HB2 0.02 0.04 0.08 -0.04 2.97 3.07 2aihA8 CYS 12 HB3 0.02 0.00 0.06 -0.04 2.97 3.02 2aihA8 LEU 13 H 0.01 0.76 0.23 -0.55 8.37 8.82 2aihA8 LEU 13 HA 0.01 0.06 0.52 -0.75 4.35 4.19 2aihA8 LEU 13 HB2 -0.00 0.06 -0.18 -0.04 1.64 1.48 2aihA8 LEU 13 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.62 2aihA8 LEU 13 HG -0.00 -0.02 -0.04 -0.04 1.64 1.54 2aihA8 LEU 13 HD13 0.00 0.00 -0.26 -0.04 0.93 0.63 2aihA8 LEU 13 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2aihA8 CYS 14 H 0.02 0.17 0.10 -0.55 8.50 8.25 2aihA8 CYS 14 HA 0.03 0.17 0.97 -0.75 4.58 5.00 2aihA8 CYS 14 HB2 0.03 -0.01 0.05 -0.04 2.97 3.01 2aihA8 CYS 14 HB3 0.03 0.10 -0.01 -0.04 2.97 3.05 2aihA8 THR 15 H 0.02 0.58 0.28 -0.55 8.28 8.61 2aihA8 THR 15 HA 0.01 0.07 0.66 -0.75 4.39 4.38 2aihA8 THR 15 HB 0.01 0.08 -0.07 -0.04 4.32 4.29 2aihA8 THR 15 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 2aihA8 ARG 16 H 0.01 0.17 0.16 -0.55 8.46 8.24 2aihA8 ARG 16 HA 0.00 0.11 0.85 -0.75 4.34 4.55 2aihA8 ARG 16 HB2 0.00 -0.02 0.21 -0.04 1.90 2.05 2aihA8 ARG 16 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 2aihA8 ARG 16 HG2 0.01 0.01 0.01 -0.04 1.67 1.65 2aihA8 ARG 16 HG3 0.00 -0.01 0.05 -0.04 1.67 1.68 2aihA8 ARG 16 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2aihA8 ARG 16 HD3 0.00 0.04 0.06 -0.04 3.22 3.28 2aihA8 SER 17 H 0.00 0.34 0.12 -0.55 8.46 8.38 2aihA8 SER 17 HA 0.00 0.08 0.44 -0.75 4.49 4.26 2aihA8 SER 17 HB2 0.01 0.06 -0.50 -0.04 3.95 3.48 2aihA8 SER 17 HB3 0.01 0.08 -0.36 -0.04 3.93 3.62 2aihA8 GLN 18 H 0.00 0.25 -0.13 -0.55 8.47 8.05 2aihA8 GLN 18 HA 0.00 0.08 0.72 -0.75 4.36 4.40 2aihA8 GLN 18 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 2aihA8 GLN 18 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2aihA8 GLN 18 HG2 -0.00 0.06 -0.06 -0.04 2.40 2.36 2aihA8 GLN 18 HG3 0.00 -0.06 -0.47 -0.04 2.39 1.82 2aihA8 GLN 18 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2aihA8 GLN 18 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2aihA8 PRO 19 HA -0.00 0.08 0.35 -0.51 4.44 4.36 2aihA8 PRO 19 HB2 0.01 0.17 0.02 -0.04 2.28 2.44 2aihA8 PRO 19 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 2aihA8 PRO 19 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 2aihA8 PRO 19 HG3 0.01 0.01 0.08 -0.04 2.03 2.08 2aihA8 PRO 19 HD2 0.01 0.11 0.50 -0.04 3.68 4.25 2aihA8 PRO 19 HD3 0.00 0.06 0.10 -0.04 3.65 3.77 2aihA8 PRO 20 HA 0.01 0.04 0.45 -0.51 4.44 4.43 2aihA8 PRO 20 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2aihA8 PRO 20 HB3 0.00 0.09 0.14 -0.04 2.02 2.22 2aihA8 PRO 20 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2aihA8 PRO 20 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2aihA8 PRO 20 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2aihA8 PRO 20 HD3 -0.00 0.20 0.15 -0.04 3.65 3.95 2aihA8 THR 21 H 0.02 0.22 0.22 -0.55 8.28 8.19 2aihA8 THR 21 HA 0.04 0.12 0.68 -0.75 4.39 4.48 2aihA8 THR 21 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 2aihA8 THR 21 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 2aihA8 CYS 22 H 0.06 0.25 0.14 -0.55 8.50 8.40 2aihA8 CYS 22 HA 0.03 0.23 1.11 -0.75 4.58 5.20 2aihA8 CYS 22 HB2 0.07 -0.09 -0.32 -0.04 2.97 2.59 2aihA8 CYS 22 HB3 0.11 0.17 -0.09 -0.04 2.97 3.12 2aihA8 ARG 23 H 0.02 0.40 0.28 -0.55 8.46 8.60 2aihA8 ARG 23 HA -0.02 0.06 0.59 -0.75 4.34 4.21 2aihA8 ARG 23 HB2 -0.05 0.03 -0.06 -0.04 1.90 1.78 2aihA8 ARG 23 HB3 -0.03 0.12 -0.16 -0.04 1.80 1.69 2aihA8 ARG 23 HG2 -0.01 -0.01 -0.22 -0.04 1.67 1.39 2aihA8 ARG 23 HG3 -0.02 -0.04 -0.10 -0.04 1.67 1.47 2aihA8 ARG 23 HD2 -0.03 -0.03 -0.13 -0.04 3.22 2.99 2aihA8 ARG 23 HD3 -0.07 -0.01 -0.23 -0.04 3.22 2.87 2aihA8 CYS 24 H -0.05 0.24 0.10 -0.55 8.50 8.24 2aihA8 CYS 24 HA -0.03 0.11 1.01 -0.75 4.58 4.92 2aihA8 CYS 24 HB2 -0.06 0.05 0.21 -0.04 2.97 3.13 2aihA8 CYS 24 HB3 -0.04 -0.07 0.07 -0.04 2.97 2.88 2aihA8 VAL 25 H -0.03 0.30 0.09 -0.55 8.24 8.06 2aihA8 VAL 25 HA -0.06 0.08 0.48 -0.75 4.13 3.87 2aihA8 VAL 25 HB -0.03 -0.02 0.03 -0.04 2.12 2.07 2aihA8 VAL 25 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 2aihA8 VAL 25 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.74 2aihA8 ASP 26 H -0.03 0.17 -0.18 -0.55 8.40 7.81 2aihA8 ASP 26 HA -0.02 0.08 0.68 -0.75 4.63 4.62 2aihA8 ASP 26 HB2 -0.01 -0.13 0.21 -0.04 2.71 2.74 2aihA8 ASP 26 HB3 -0.02 -0.09 0.09 -0.04 2.70 2.64 2aihA8 VAL 27 H -0.02 0.05 0.21 -0.55 8.24 7.94 2aihA8 VAL 27 HA -0.03 0.29 0.66 -0.75 4.13 4.30 2aihA8 VAL 27 HB -0.01 -0.12 0.19 -0.04 2.12 2.14 2aihA8 VAL 27 HG13 -0.02 0.00 0.02 -0.04 0.97 0.94 2aihA8 VAL 27 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 2aihA8 ARG 28 H -0.02 0.48 0.39 -0.55 8.46 8.77 2aihA8 ARG 28 HA -0.01 0.13 0.88 -0.75 4.34 4.58 2aihA8 ARG 28 HB2 -0.01 0.19 0.19 -0.04 1.90 2.23 2aihA8 ARG 28 HB3 -0.01 -0.15 0.13 -0.04 1.80 1.73 2aihA8 ARG 28 HG2 -0.03 0.03 -0.22 -0.04 1.67 1.41 2aihA8 ARG 28 HG3 -0.03 0.01 0.02 -0.04 1.67 1.62 2aihA8 ARG 28 HD2 -0.03 0.03 0.04 -0.04 3.22 3.22 2aihA8 ARG 28 HD3 -0.05 -0.01 -0.13 -0.04 3.22 2.99 2aihA8 GLU 29 H -0.00 0.12 0.14 -0.55 8.60 8.30 2aihA8 GLU 29 HA 0.00 0.24 0.46 -0.75 4.29 4.24 2aihA8 GLU 29 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 2aihA8 GLU 29 HB3 0.01 0.00 0.00 -0.04 1.99 1.96 2aihA8 GLU 29 HG2 0.00 0.08 0.06 -0.04 2.34 2.44 2aihA8 GLU 29 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 2aihA8 SER 30 H 0.00 0.10 -0.32 -0.55 8.46 7.69 2aihA8 SER 30 HA 0.01 0.14 0.52 -0.75 4.49 4.41 2aihA8 SER 30 HB2 0.02 -0.00 -0.10 -0.04 3.95 3.82 2aihA8 SER 30 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 2aihA8 CYS 31 H 0.02 0.13 0.03 -0.55 8.50 8.14 2aihA8 CYS 31 HA 0.02 0.18 0.59 -0.75 4.58 4.63 2aihA8 CYS 31 HB2 0.02 0.03 -0.24 -0.04 2.97 2.74 2aihA8 CYS 31 HB3 0.03 0.03 0.03 -0.04 2.97 3.03 2aihA8 HIS 32 H 0.09 0.39 0.22 -0.55 8.41 8.56 2aihA8 HIS 32 HA -0.01 0.10 0.55 -0.75 4.63 4.51 2aihA8 HIS 32 HB2 -0.03 0.18 -0.19 -0.04 3.26 3.19 2aihA8 HIS 32 HB3 -0.04 -0.07 -0.08 -0.04 3.20 2.97 2aihA8 HIS 32 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.92 2aihA8 HIS 32 HE1 -0.04 -0.08 -0.09 -0.04 7.75 7.49 2aihA8 SER 33 H -0.10 0.21 0.11 -0.55 8.46 8.13 2aihA8 SER 33 HA 0.05 0.19 0.39 -0.75 4.49 4.37 2aihA8 SER 33 HB2 -0.02 0.01 0.12 -0.04 3.95 4.01 2aihA8 SER 33 HB3 0.01 0.03 0.20 -0.04 3.93 4.14 2aihA8 ALA 34 H 0.20 0.24 -0.80 -0.55 8.40 7.50 2aihA8 ALA 34 HA 0.08 0.14 0.64 -0.75 4.34 4.45 2aihA8 ALA 34 HB3 -0.16 0.01 -0.04 -0.04 1.41 1.18 2aihA8 CYS 35 H 0.06 0.33 -0.04 -0.55 8.50 8.30 2aihA8 CYS 35 HA 0.10 0.12 0.52 -0.75 4.58 4.56 2aihA8 CYS 35 HB2 0.01 0.03 -0.28 -0.04 2.97 2.69 2aihA8 CYS 35 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.87 2aihA8 ASP 36 H 0.00 0.15 0.01 -0.55 8.40 8.01 2aihA8 ASP 36 HA 0.01 0.15 0.26 -0.75 4.63 4.29 2aihA8 ASP 36 HB2 -0.01 -0.10 0.16 -0.04 2.71 2.72 2aihA8 ASP 36 HB3 -0.01 0.05 0.03 -0.04 2.70 2.74 2aihA8 LYS 37 H 0.03 0.08 0.05 -0.55 8.42 8.02 2aihA8 LYS 37 HA 0.04 0.20 0.43 -0.75 4.32 4.24 2aihA8 LYS 37 HB2 0.05 0.03 0.08 -0.04 1.87 1.98 2aihA8 LYS 37 HB3 0.10 -0.13 0.20 -0.04 1.79 1.91 2aihA8 LYS 37 HG2 0.07 0.01 0.02 -0.04 1.46 1.53 2aihA8 LYS 37 HG3 0.09 0.01 -0.03 -0.04 1.46 1.48 2aihA8 LYS 37 HD2 0.03 0.06 -0.04 -0.04 1.69 1.70 2aihA8 LYS 37 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2aihA8 LYS 37 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2aihA8 LYS 37 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 2aihA8 CYS 38 H 0.04 0.57 0.06 -0.55 8.50 8.63 2aihA8 CYS 38 HA 0.06 0.21 0.90 -0.75 4.58 4.99 2aihA8 CYS 38 HB2 0.03 0.06 -0.05 -0.04 2.97 2.98 2aihA8 CYS 38 HB3 0.03 -0.02 0.08 -0.04 2.97 3.03 2aihA8 VAL 39 H 0.14 0.51 0.36 -0.55 8.24 8.69 2aihA8 VAL 39 HA 0.05 0.16 0.84 -0.75 4.13 4.42 2aihA8 VAL 39 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 2aihA8 VAL 39 HG13 0.06 0.03 -0.11 -0.04 0.97 0.92 2aihA8 VAL 39 HG23 0.13 0.02 -0.07 -0.04 0.95 0.99 2aihA8 CYS 40 H 0.04 0.22 0.15 -0.55 8.50 8.36 2aihA8 CYS 40 HA 0.01 0.19 1.13 -0.75 4.58 5.16 2aihA8 CYS 40 HB2 0.03 -0.08 0.03 -0.04 2.97 2.91 2aihA8 CYS 40 HB3 0.01 0.15 -0.08 -0.04 2.97 3.00 2aihA8 ALA 41 H -0.06 0.53 0.26 -0.55 8.40 8.58 2aihA8 ALA 41 HA -0.41 0.04 0.82 -0.75 4.34 4.04 2aihA8 ALA 41 HB3 -0.23 0.01 0.11 -0.04 1.41 1.25 2aihA8 TYR 42 H -1.21 0.17 0.17 -0.55 8.29 6.87 2aihA8 TYR 42 HA 0.01 0.14 0.36 -0.75 4.56 4.31 2aihA8 TYR 42 HB2 0.00 0.02 0.21 -0.04 3.06 3.26 2aihA8 TYR 42 HB3 0.01 0.03 0.13 -0.04 2.98 3.10 2aihA8 TYR 42 HD2 0.00 0.07 -0.03 -0.04 7.15 7.15 2aihA8 TYR 42 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 2aihA8 SER 43 H -0.17 0.08 -1.00 -0.55 8.46 6.82 2aihA8 SER 43 HA 0.01 0.02 0.28 -0.75 4.49 4.05 2aihA8 SER 43 HB2 -0.05 0.22 -0.10 -0.04 3.95 3.98 2aihA8 SER 43 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.83 2aihA8 ASN 44 H 0.00 0.20 -0.03 -0.55 8.53 8.15 2aihA8 ASN 44 HA 0.01 0.08 0.62 -0.75 4.76 4.71 2aihA8 ASN 44 HB2 0.03 0.07 -0.21 -0.04 2.88 2.72 2aihA8 ASN 44 HB3 0.02 -0.04 0.11 -0.04 2.79 2.83 2aihA8 ASN 44 HD21 0.01 0.02 -0.23 -0.04 7.03 6.79 2aihA8 ASN 44 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.61 2aihA8 PRO 45 HA 0.01 0.09 0.31 -0.51 4.44 4.34 2aihA8 PRO 45 HB2 0.00 0.11 0.05 -0.04 2.28 2.40 2aihA8 PRO 45 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 2aihA8 PRO 45 HG2 -0.00 0.07 -0.04 -0.04 2.03 2.02 2aihA8 PRO 45 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 2aihA8 PRO 45 HD2 0.00 0.08 0.30 -0.04 3.68 4.02 2aihA8 PRO 45 HD3 0.00 0.05 0.24 -0.04 3.65 3.91 2aihA8 PRO 46 HA -0.02 0.01 0.31 -0.51 4.44 4.23 2aihA8 PRO 46 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 2aihA8 PRO 46 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2aihA8 PRO 46 HG2 0.01 0.06 0.15 -0.04 2.03 2.20 2aihA8 PRO 46 HG3 0.01 0.00 0.09 -0.04 2.03 2.10 2aihA8 PRO 46 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 2aihA8 PRO 46 HD3 0.01 0.16 0.13 -0.04 3.65 3.92 2aihA8 GLN 47 H -0.04 0.45 0.33 -0.55 8.47 8.66 2aihA8 GLN 47 HA -0.01 0.26 0.81 -0.75 4.36 4.67 2aihA8 GLN 47 HB2 -0.04 -0.15 0.03 -0.04 2.15 1.94 2aihA8 GLN 47 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.97 2aihA8 GLN 47 HG2 -0.04 0.03 -0.20 -0.04 2.40 2.15 2aihA8 GLN 47 HG3 -0.04 -0.06 -0.05 -0.04 2.39 2.19 2aihA8 GLN 47 HE21 -0.01 0.42 -0.61 -0.04 6.97 6.73 2aihA8 GLN 47 HE22 -0.01 -0.09 -0.16 -0.04 7.69 7.39 2aihA8 CYS 48 H -0.01 0.29 0.28 -0.55 8.50 8.51 2aihA8 CYS 48 HA 0.02 0.18 1.01 -0.75 4.58 5.03 2aihA8 CYS 48 HB2 0.00 0.09 -0.10 -0.04 2.97 2.93 2aihA8 CYS 48 HB3 0.01 -0.05 -0.22 -0.04 2.97 2.67 2aihA8 GLN 49 H 0.04 0.61 0.34 -0.55 8.47 8.92 2aihA8 GLN 49 HA -0.06 0.15 0.78 -0.75 4.36 4.48 2aihA8 GLN 49 HB2 0.03 -0.05 0.00 -0.04 2.15 2.09 2aihA8 GLN 49 HB3 -0.27 0.04 -0.18 -0.04 2.02 1.57 2aihA8 GLN 49 HG2 -0.08 0.16 -0.07 -0.04 2.40 2.37 2aihA8 GLN 49 HG3 -0.02 -0.09 -0.31 -0.04 2.39 1.93 2aihA8 GLN 49 HE21 0.07 -0.06 -0.10 -0.04 6.97 6.84 2aihA8 GLN 49 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.62 2aihA8 CYS 50 H -0.09 0.25 0.11 -0.55 8.50 8.23 2aihA8 CYS 50 HA 0.02 0.23 0.84 -0.75 4.58 4.91 2aihA8 CYS 50 HB2 -0.02 -0.00 -0.01 -0.04 2.97 2.90 2aihA8 CYS 50 HB3 -0.05 0.08 0.18 -0.04 2.97 3.14 2aihA8 TYR 51 H 0.13 0.61 0.28 -0.55 8.29 8.77 2aihA8 TYR 51 HA 0.00 0.08 0.51 -0.75 4.56 4.39 2aihA8 TYR 51 HB2 -0.00 0.08 0.19 -0.04 3.06 3.29 2aihA8 TYR 51 HB3 -0.00 -0.03 0.07 -0.04 2.98 2.98 2aihA8 TYR 51 HD2 -0.00 0.04 0.06 -0.04 7.15 7.21 2aihA8 TYR 51 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 2aihA8 ASP 52 H 0.03 -0.02 -0.44 -0.55 8.40 7.42 2aihA8 ASP 52 HA 0.02 0.14 0.80 -0.75 4.63 4.84 2aihA8 ASP 52 HB2 0.01 -0.25 0.06 -0.04 2.71 2.49 2aihA8 ASP 52 HB3 -0.01 0.19 -0.01 -0.04 2.70 2.83 2aihA8 THR 53 H 0.01 0.11 0.17 -0.55 8.28 8.02 2aihA8 THR 53 HA 0.01 0.18 0.78 -0.75 4.39 4.61 2aihA8 THR 53 HB 0.04 0.01 0.07 -0.04 4.32 4.40 2aihA8 THR 53 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 2aihA8 HIS 54 H 0.07 0.34 0.16 -0.55 8.41 8.44 2aihA8 HIS 54 HA 0.01 0.09 0.48 -0.75 4.63 4.45 2aihA8 HIS 54 HB2 -0.02 -0.02 -0.05 -0.04 3.26 3.14 2aihA8 HIS 54 HB3 -0.05 -0.04 0.16 -0.04 3.20 3.23 2aihA8 HIS 54 HD2 0.02 -0.02 0.02 -0.04 6.97 6.94 2aihA8 HIS 54 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2aihA8 LYS 55 H -0.04 0.10 0.15 -0.55 8.42 8.09 2aihA8 LYS 55 HA -0.11 0.11 0.48 -0.75 4.32 4.05 2aihA8 LYS 55 HB2 -0.49 -0.02 0.05 -0.04 1.87 1.37 2aihA8 LYS 55 HB3 -0.37 0.03 0.06 -0.04 1.79 1.47 2aihA8 LYS 55 HG2 -0.15 0.00 -0.21 -0.04 1.46 1.06 2aihA8 LYS 55 HG3 -0.30 0.01 -0.09 -0.04 1.46 1.04 2aihA8 LYS 55 HD2 -0.09 -0.06 0.10 -0.04 1.69 1.60 2aihA8 LYS 55 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.50 2aihA8 LYS 55 HE2 -0.13 -0.03 -0.12 -0.04 2.99 2.67 2aihA8 LYS 55 HE3 -0.27 -0.02 -0.08 -0.04 2.99 2.59 2aihA8 PHE 56 H -0.52 0.10 0.03 -0.55 8.34 7.40 2aihA8 PHE 56 HA 0.00 0.11 0.64 -0.75 4.62 4.61 2aihA8 PHE 56 HB2 0.01 -0.09 0.14 -0.04 3.15 3.17 2aihA8 PHE 56 HB3 0.01 0.05 -0.00 -0.04 3.06 3.07 2aihA8 PHE 56 HD2 0.01 0.03 0.02 -0.04 7.28 7.30 2aihA8 PHE 56 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 2aihA8 PHE 56 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 2aihA8 CYS 57 H 0.29 0.11 0.07 -0.55 8.50 8.42 2aihA8 CYS 57 HA 0.03 0.04 0.49 -0.75 4.58 4.38 2aihA8 CYS 57 HB2 0.14 0.00 0.10 -0.04 2.97 3.18 2aihA8 CYS 57 HB3 0.06 0.10 0.03 -0.04 2.97 3.11 2aihA8 TYR 58 H 0.04 0.12 0.11 -0.55 8.29 8.01 2aihA8 TYR 58 HA -0.14 0.16 0.79 -0.75 4.56 4.61 2aihA8 TYR 58 HB2 -0.28 0.06 -0.16 -0.04 3.06 2.64 2aihA8 TYR 58 HB3 -0.16 0.09 -0.09 -0.04 2.98 2.78 2aihA8 TYR 58 HD2 -0.32 0.16 -0.10 -0.04 7.15 6.85 2aihA8 TYR 58 HE2 -0.13 0.00 0.06 -0.04 6.85 6.75 2aihA8 LYS 59 H -1.09 0.09 0.14 -0.55 8.42 7.01 2aihA8 LYS 59 HA -0.17 0.02 0.60 -0.75 4.32 4.03 2aihA8 LYS 59 HB2 -0.23 0.07 0.11 -0.04 1.87 1.79 2aihA8 LYS 59 HB3 -0.14 0.07 0.12 -0.04 1.79 1.80 2aihA8 LYS 59 HG2 -0.26 0.02 0.09 -0.04 1.46 1.26 2aihA8 LYS 59 HG3 -0.79 -0.05 0.12 -0.04 1.46 0.70 2aihA8 LYS 59 HD2 -0.17 0.00 0.06 -0.04 1.69 1.54 2aihA8 LYS 59 HD3 -0.13 0.03 0.03 -0.04 1.68 1.57 2aihA8 LYS 59 HE2 -0.32 -0.02 0.03 -0.04 2.99 2.64 2aihA8 LYS 59 HE3 -0.08 0.01 0.01 -0.04 2.99 2.89 2aihA8 ALA 60 H -0.06 0.09 0.25 -0.55 8.40 8.13 2aihA8 ALA 60 HA -0.09 0.16 0.92 -0.75 4.34 4.58 2aihA8 ALA 60 HB3 -0.11 0.02 0.11 -0.04 1.41 1.39 2aihA8 CYS 61 H -0.23 0.23 0.01 -0.55 8.50 7.96 2aihA8 CYS 61 HA -0.07 -0.00 0.49 -0.75 4.58 4.24 2aihA8 CYS 61 HB2 -0.03 0.17 0.17 -0.04 2.97 3.24 2aihA8 CYS 61 HB3 -0.04 0.05 0.06 -0.04 2.97 3.01 2aihA8 HIS 62 H -0.05 0.12 0.04 -0.55 8.41 7.98 2aihA8 HIS 62 HA -0.00 0.16 0.75 -0.75 4.63 4.78 2aihA8 HIS 62 HB2 -0.00 -0.02 0.01 -0.04 3.26 3.21 2aihA8 HIS 62 HB3 -0.00 0.04 0.08 -0.04 3.20 3.27 2aihA8 HIS 62 HD2 -0.00 0.05 0.04 -0.04 6.97 7.01 2aihA8 HIS 62 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 2aihA8 ASN 63 H 0.04 0.16 0.00 -0.55 8.53 8.18 2aihA8 ASN 63 HA 0.02 0.14 0.32 -0.75 4.76 4.48 2aihA8 ASN 63 HB2 0.03 -0.07 0.14 -0.04 2.88 2.94 2aihA8 ASN 63 HB3 0.04 0.24 0.11 -0.04 2.79 3.13 2aihA8 ASN 63 HD21 0.04 0.09 -0.14 -0.04 7.03 6.98 2aihA8 ASN 63 HD22 0.04 -0.00 -0.13 -0.04 7.74 7.61 2aihA8 SER 64 H 0.02 0.17 0.04 -0.55 8.46 8.15 2aihA8 SER 64 HA 0.01 0.27 0.15 -0.75 4.49 4.17 2aihA8 SER 64 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 2aihA8 SER 64 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 2aihA8 GLU 65 H 0.01 0.45 0.10 -0.55 8.60 8.61 2aihA8 GLU 65 HA 0.00 0.06 0.57 -0.75 4.29 4.17 2aihA8 GLU 65 HB2 -0.01 0.07 0.34 -0.04 2.09 2.45 2aihA8 GLU 65 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 2aihA8 GLU 65 HG2 0.02 0.02 0.01 -0.04 2.34 2.34 2aihA8 GLU 65 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 2aihA8 ILE 66 H -0.01 0.11 0.11 -0.55 8.25 7.91 2aihA8 ILE 66 HA -0.00 0.14 0.59 -0.75 4.18 4.16 2aihA8 ILE 66 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 2aihA8 ILE 66 HG12 0.02 -0.02 -0.12 -0.04 1.49 1.33 2aihA8 ILE 66 HG13 0.00 0.06 0.08 -0.04 1.21 1.32 2aihA8 ILE 66 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 2aihA8 ILE 66 HD13 0.03 -0.03 0.01 -0.04 0.88 0.85 2aihA8 GLU 67 H 0.01 0.46 -0.16 -0.55 8.60 8.36 2aihA8 GLU 67 HA 0.01 0.24 0.28 -0.75 4.29 4.06 2aihA8 GLU 67 HB2 0.01 0.03 -0.00 -0.04 2.09 2.09 2aihA8 GLU 67 HB3 0.01 0.09 -0.20 -0.04 1.99 1.85 2aihA8 GLU 67 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.17 2aihA8 GLU 67 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29