============================================================================= 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 -3.431 -2.511 5.328 -99.200 -91.000 TYR 42 0.840 -12.309 15.284 3.065 -99.200 -91.000 TYR 51 0.840 1.656 12.809 4.306 -99.200 -91.000 HIS 54 0.900 5.865 -1.544 4.440 -99.200 -91.000 PHE 56 1.000 9.619 -6.969 -0.433 -99.200 -91.000 TYR 58 0.840 4.914 -8.443 2.441 -99.200 -91.000 HIS 62 0.900 -6.680 -9.580 -6.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aihA12 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2aihA12 GLY 1 HA3 0.01 -0.06 0.22 -0.51 4.01 3.67 2aihA12 ASP 2 H 0.01 0.21 0.15 -0.55 8.40 8.23 2aihA12 ASP 2 HA 0.01 0.13 0.48 -0.75 4.63 4.49 2aihA12 ASP 2 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2aihA12 ASP 2 HB3 0.01 0.16 -0.15 -0.04 2.70 2.68 2aihA12 ASP 3 H 0.01 0.29 0.07 -0.55 8.40 8.23 2aihA12 ASP 3 HA 0.02 0.04 0.55 -0.75 4.63 4.49 2aihA12 ASP 3 HB2 0.01 0.07 -0.07 -0.04 2.71 2.68 2aihA12 ASP 3 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2aihA12 VAL 4 H 0.03 0.09 -0.04 -0.55 8.24 7.77 2aihA12 VAL 4 HA 0.01 0.24 0.88 -0.75 4.13 4.51 2aihA12 VAL 4 HB 0.01 0.05 0.05 -0.04 2.12 2.20 2aihA12 VAL 4 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2aihA12 VAL 4 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 2aihA12 LYS 5 H 0.02 0.14 0.06 -0.55 8.42 8.08 2aihA12 LYS 5 HA 0.01 0.18 0.42 -0.75 4.32 4.18 2aihA12 LYS 5 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 2aihA12 LYS 5 HB3 0.01 0.12 0.15 -0.04 1.79 2.03 2aihA12 LYS 5 HG2 0.01 -0.09 0.03 -0.04 1.46 1.37 2aihA12 LYS 5 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2aihA12 LYS 5 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2aihA12 LYS 5 HD3 0.01 0.02 -0.17 -0.04 1.68 1.51 2aihA12 LYS 5 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2aihA12 LYS 5 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 2aihA12 SER 6 H 0.01 0.42 -0.51 -0.55 8.46 7.84 2aihA12 SER 6 HA 0.07 -0.04 0.29 -0.75 4.49 4.06 2aihA12 SER 6 HB2 -0.03 0.02 -0.08 -0.04 3.95 3.83 2aihA12 SER 6 HB3 0.01 0.10 -0.13 -0.04 3.93 3.88 2aihA12 ALA 7 H 0.04 0.12 0.18 -0.55 8.40 8.19 2aihA12 ALA 7 HA -0.22 0.14 0.62 -0.75 4.34 4.13 2aihA12 ALA 7 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 2aihA12 CYS 8 H -0.33 0.19 0.06 -0.55 8.50 7.86 2aihA12 CYS 8 HA -0.02 0.28 0.76 -0.75 4.58 4.85 2aihA12 CYS 8 HB2 -0.05 0.08 -0.10 -0.04 2.97 2.85 2aihA12 CYS 8 HB3 -0.17 -0.02 -0.11 -0.04 2.97 2.62 2aihA12 CYS 9 H -0.00 0.87 0.03 -0.55 8.50 8.85 2aihA12 CYS 9 HA 0.03 0.10 0.84 -0.75 4.58 4.80 2aihA12 CYS 9 HB2 0.08 -0.01 -0.41 -0.04 2.97 2.58 2aihA12 CYS 9 HB3 0.05 0.19 -0.19 -0.04 2.97 2.99 2aihA12 ASP 10 H 0.03 0.20 0.12 -0.55 8.40 8.20 2aihA12 ASP 10 HA -0.02 0.12 0.76 -0.75 4.63 4.73 2aihA12 ASP 10 HB2 0.06 0.03 0.08 -0.04 2.71 2.83 2aihA12 ASP 10 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 2aihA12 THR 11 H 0.03 0.14 0.09 -0.55 8.28 7.99 2aihA12 THR 11 HA 0.03 0.16 0.79 -0.75 4.39 4.61 2aihA12 THR 11 HB 0.03 -0.11 -0.04 -0.04 4.32 4.16 2aihA12 THR 11 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 2aihA12 CYS 12 H 0.03 0.32 0.24 -0.55 8.50 8.55 2aihA12 CYS 12 HA 0.04 0.10 1.09 -0.75 4.58 5.05 2aihA12 CYS 12 HB2 0.06 0.05 -0.12 -0.04 2.97 2.92 2aihA12 CYS 12 HB3 0.05 -0.02 -0.40 -0.04 2.97 2.56 2aihA12 LEU 13 H 0.04 0.62 0.37 -0.55 8.37 8.85 2aihA12 LEU 13 HA 0.03 0.10 0.82 -0.75 4.35 4.55 2aihA12 LEU 13 HB2 0.02 0.04 -0.22 -0.04 1.64 1.44 2aihA12 LEU 13 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2aihA12 LEU 13 HG 0.02 0.00 0.04 -0.04 1.64 1.67 2aihA12 LEU 13 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 2aihA12 LEU 13 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 2aihA12 CYS 14 H 0.03 0.28 0.22 -0.55 8.50 8.48 2aihA12 CYS 14 HA 0.04 0.21 0.97 -0.75 4.58 5.05 2aihA12 CYS 14 HB2 0.04 -0.03 -0.00 -0.04 2.97 2.93 2aihA12 CYS 14 HB3 0.04 0.11 -0.09 -0.04 2.97 2.99 2aihA12 THR 15 H 0.03 0.61 0.34 -0.55 8.28 8.72 2aihA12 THR 15 HA 0.02 0.04 0.59 -0.75 4.39 4.29 2aihA12 THR 15 HB 0.01 0.15 -0.18 -0.04 4.32 4.26 2aihA12 THR 15 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 2aihA12 ARG 16 H 0.01 0.15 0.20 -0.55 8.46 8.27 2aihA12 ARG 16 HA 0.01 0.13 0.90 -0.75 4.34 4.63 2aihA12 ARG 16 HB2 0.01 -0.02 0.19 -0.04 1.90 2.03 2aihA12 ARG 16 HB3 0.01 0.03 0.06 -0.04 1.80 1.86 2aihA12 ARG 16 HG2 0.01 0.04 0.05 -0.04 1.67 1.72 2aihA12 ARG 16 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 2aihA12 ARG 16 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 2aihA12 ARG 16 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 2aihA12 SER 17 H 0.01 0.42 0.17 -0.55 8.46 8.50 2aihA12 SER 17 HA 0.01 0.06 0.38 -0.75 4.49 4.18 2aihA12 SER 17 HB2 0.01 0.06 -0.35 -0.04 3.95 3.64 2aihA12 SER 17 HB3 0.01 0.11 -0.23 -0.04 3.93 3.78 2aihA12 GLN 18 H 0.00 0.24 -0.07 -0.55 8.47 8.10 2aihA12 GLN 18 HA 0.00 0.06 0.71 -0.75 4.36 4.38 2aihA12 GLN 18 HB2 0.00 0.03 -0.33 -0.04 2.15 1.82 2aihA12 GLN 18 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2aihA12 GLN 18 HG2 -0.00 0.02 -0.14 -0.04 2.40 2.24 2aihA12 GLN 18 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 2aihA12 GLN 18 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2aihA12 GLN 18 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.63 2aihA12 PRO 19 HA -0.00 0.08 0.34 -0.51 4.44 4.35 2aihA12 PRO 19 HB2 0.00 0.15 0.05 -0.04 2.28 2.45 2aihA12 PRO 19 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 2aihA12 PRO 19 HG2 0.01 0.04 -0.01 -0.04 2.03 2.02 2aihA12 PRO 19 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 2aihA12 PRO 19 HD2 0.00 0.10 0.31 -0.04 3.68 4.05 2aihA12 PRO 19 HD3 0.00 0.06 0.26 -0.04 3.65 3.93 2aihA12 PRO 20 HA 0.01 0.06 0.51 -0.51 4.44 4.52 2aihA12 PRO 20 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 2aihA12 PRO 20 HB3 0.01 0.08 0.15 -0.04 2.02 2.21 2aihA12 PRO 20 HG2 0.00 0.02 0.00 -0.04 2.03 2.01 2aihA12 PRO 20 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2aihA12 PRO 20 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2aihA12 PRO 20 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 2aihA12 THR 21 H 0.03 0.23 0.24 -0.55 8.28 8.23 2aihA12 THR 21 HA 0.03 0.16 0.71 -0.75 4.39 4.54 2aihA12 THR 21 HB 0.02 -0.05 -0.03 -0.04 4.32 4.21 2aihA12 THR 21 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 2aihA12 CYS 22 H 0.04 0.26 0.13 -0.55 8.50 8.38 2aihA12 CYS 22 HA 0.04 0.13 1.06 -0.75 4.58 5.06 2aihA12 CYS 22 HB2 0.07 0.23 -0.17 -0.04 2.97 3.06 2aihA12 CYS 22 HB3 0.07 -0.06 0.09 -0.04 2.97 3.03 2aihA12 ARG 23 H 0.05 0.52 0.30 -0.55 8.46 8.78 2aihA12 ARG 23 HA 0.07 0.01 0.48 -0.75 4.34 4.13 2aihA12 ARG 23 HB2 0.04 0.13 -0.06 -0.04 1.90 1.97 2aihA12 ARG 23 HB3 0.03 -0.06 -0.09 -0.04 1.80 1.63 2aihA12 ARG 23 HG2 0.02 0.02 -0.39 -0.04 1.67 1.28 2aihA12 ARG 23 HG3 0.03 0.06 0.03 -0.04 1.67 1.75 2aihA12 ARG 23 HD2 0.01 -0.11 -0.16 -0.04 3.22 2.92 2aihA12 ARG 23 HD3 -0.00 0.04 -0.08 -0.04 3.22 3.14 2aihA12 CYS 24 H 0.05 0.19 0.10 -0.55 8.50 8.28 2aihA12 CYS 24 HA 0.04 0.08 1.00 -0.75 4.58 4.94 2aihA12 CYS 24 HB2 0.03 0.05 0.27 -0.04 2.97 3.28 2aihA12 CYS 24 HB3 0.04 -0.05 0.22 -0.04 2.97 3.14 2aihA12 VAL 25 H 0.02 0.25 0.25 -0.55 8.24 8.21 2aihA12 VAL 25 HA 0.01 0.08 0.28 -0.75 4.13 3.74 2aihA12 VAL 25 HB 0.00 0.00 0.02 -0.04 2.12 2.11 2aihA12 VAL 25 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 2aihA12 VAL 25 HG23 0.02 -0.00 -0.30 -0.04 0.95 0.63 2aihA12 ASP 26 H 0.02 0.16 -0.36 -0.55 8.40 7.67 2aihA12 ASP 26 HA 0.01 0.01 0.44 -0.75 4.63 4.34 2aihA12 ASP 26 HB2 0.03 -0.10 0.14 -0.04 2.71 2.74 2aihA12 ASP 26 HB3 0.03 -0.08 0.18 -0.04 2.70 2.79 2aihA12 VAL 27 H -0.00 0.12 0.31 -0.55 8.24 8.13 2aihA12 VAL 27 HA -0.01 0.17 0.59 -0.75 4.13 4.13 2aihA12 VAL 27 HB -0.02 0.07 0.14 -0.04 2.12 2.26 2aihA12 VAL 27 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.94 2aihA12 VAL 27 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 2aihA12 ARG 28 H -0.02 0.56 0.36 -0.55 8.46 8.81 2aihA12 ARG 28 HA 0.01 0.12 0.87 -0.75 4.34 4.58 2aihA12 ARG 28 HB2 0.02 0.16 -0.00 -0.04 1.90 2.04 2aihA12 ARG 28 HB3 0.04 -0.20 0.08 -0.04 1.80 1.67 2aihA12 ARG 28 HG2 0.05 0.08 -0.39 -0.04 1.67 1.38 2aihA12 ARG 28 HG3 0.11 -0.02 -0.04 -0.04 1.67 1.68 2aihA12 ARG 28 HD2 0.05 -0.08 0.05 -0.04 3.22 3.19 2aihA12 ARG 28 HD3 0.03 0.11 0.13 -0.04 3.22 3.45 2aihA12 GLU 29 H 0.00 0.10 0.14 -0.55 8.60 8.30 2aihA12 GLU 29 HA -0.02 0.21 0.49 -0.75 4.29 4.22 2aihA12 GLU 29 HB2 0.01 -0.10 0.18 -0.04 2.09 2.14 2aihA12 GLU 29 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.90 2aihA12 GLU 29 HG2 -0.00 0.12 0.03 -0.04 2.34 2.44 2aihA12 GLU 29 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 2aihA12 SER 30 H 0.01 0.04 -0.02 -0.55 8.46 7.95 2aihA12 SER 30 HA -0.02 0.04 0.59 -0.75 4.49 4.35 2aihA12 SER 30 HB2 0.08 -0.04 0.06 -0.04 3.95 4.02 2aihA12 SER 30 HB3 0.06 0.12 -0.05 -0.04 3.93 4.02 2aihA12 CYS 31 H -0.10 0.14 0.14 -0.55 8.50 8.13 2aihA12 CYS 31 HA -0.63 0.20 0.78 -0.75 4.58 4.17 2aihA12 CYS 31 HB2 -0.14 0.07 -0.06 -0.04 2.97 2.80 2aihA12 CYS 31 HB3 -0.13 -0.01 -0.04 -0.04 2.97 2.74 2aihA12 HIS 32 H -0.51 0.37 0.19 -0.55 8.41 7.92 2aihA12 HIS 32 HA -0.02 0.08 0.51 -0.75 4.63 4.45 2aihA12 HIS 32 HB2 -0.03 0.15 -0.06 -0.04 3.26 3.27 2aihA12 HIS 32 HB3 -0.02 0.07 0.01 -0.04 3.20 3.22 2aihA12 HIS 32 HD2 -0.01 0.03 -0.36 -0.04 6.97 6.59 2aihA12 HIS 32 HE1 -0.04 0.08 0.09 -0.04 7.75 7.83 2aihA12 SER 33 H 0.04 0.20 0.06 -0.55 8.46 8.21 2aihA12 SER 33 HA -0.03 0.06 0.31 -0.75 4.49 4.07 2aihA12 SER 33 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 2aihA12 SER 33 HB3 -0.00 0.09 0.12 -0.04 3.93 4.09 2aihA12 ALA 34 H -0.05 0.52 0.34 -0.55 8.40 8.67 2aihA12 ALA 34 HA -0.18 0.14 0.68 -0.75 4.34 4.23 2aihA12 ALA 34 HB3 -0.54 -0.02 0.09 -0.04 1.41 0.90 2aihA12 CYS 35 H -0.07 0.09 0.03 -0.55 8.50 8.00 2aihA12 CYS 35 HA 0.02 0.22 0.57 -0.75 4.58 4.64 2aihA12 CYS 35 HB2 0.03 -0.07 0.15 -0.04 2.97 3.04 2aihA12 CYS 35 HB3 0.01 0.15 -0.11 -0.04 2.97 2.98 2aihA12 ASP 36 H 0.01 0.14 0.11 -0.55 8.40 8.11 2aihA12 ASP 36 HA -0.00 0.23 0.82 -0.75 4.63 4.93 2aihA12 ASP 36 HB2 0.01 -0.00 0.03 -0.04 2.71 2.70 2aihA12 ASP 36 HB3 0.00 0.02 0.00 -0.04 2.70 2.68 2aihA12 LYS 37 H 0.02 0.02 -0.05 -0.55 8.42 7.86 2aihA12 LYS 37 HA 0.02 0.26 0.79 -0.75 4.32 4.64 2aihA12 LYS 37 HB2 0.00 0.04 -0.08 -0.04 1.87 1.80 2aihA12 LYS 37 HB3 0.05 -0.11 0.20 -0.04 1.79 1.88 2aihA12 LYS 37 HG2 0.16 -0.06 -0.04 -0.04 1.46 1.48 2aihA12 LYS 37 HG3 0.06 0.11 -0.02 -0.04 1.46 1.56 2aihA12 LYS 37 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 2aihA12 LYS 37 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.64 2aihA12 LYS 37 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 2aihA12 LYS 37 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.81 2aihA12 CYS 38 H 0.00 0.22 -0.09 -0.55 8.50 8.08 2aihA12 CYS 38 HA -0.00 0.17 1.00 -0.75 4.58 4.99 2aihA12 CYS 38 HB2 -0.05 -0.07 -0.03 -0.04 2.97 2.78 2aihA12 CYS 38 HB3 -0.04 0.00 0.04 -0.04 2.97 2.93 2aihA12 VAL 39 H -0.02 0.61 0.38 -0.55 8.24 8.66 2aihA12 VAL 39 HA 0.02 0.13 0.81 -0.75 4.13 4.34 2aihA12 VAL 39 HB 0.12 -0.03 -0.09 -0.04 2.12 2.08 2aihA12 VAL 39 HG13 -0.28 0.03 -0.09 -0.04 0.97 0.58 2aihA12 VAL 39 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 2aihA12 CYS 40 H -0.01 0.20 0.14 -0.55 8.50 8.30 2aihA12 CYS 40 HA -0.05 0.23 1.19 -0.75 4.58 5.19 2aihA12 CYS 40 HB2 0.01 -0.07 0.08 -0.04 2.97 2.95 2aihA12 CYS 40 HB3 -0.01 0.12 -0.04 -0.04 2.97 2.99 2aihA12 ALA 41 H -0.08 0.38 0.24 -0.55 8.40 8.38 2aihA12 ALA 41 HA -0.23 0.04 0.75 -0.75 4.34 4.14 2aihA12 ALA 41 HB3 -0.21 0.01 0.08 -0.04 1.41 1.25 2aihA12 TYR 42 H -0.65 0.16 0.17 -0.55 8.29 7.42 2aihA12 TYR 42 HA -0.01 0.13 0.35 -0.75 4.56 4.28 2aihA12 TYR 42 HB2 -0.01 0.03 0.22 -0.04 3.06 3.27 2aihA12 TYR 42 HB3 -0.01 0.03 0.12 -0.04 2.98 3.09 2aihA12 TYR 42 HD2 -0.01 0.06 0.02 -0.04 7.15 7.18 2aihA12 TYR 42 HE2 -0.00 0.00 0.01 -0.04 6.85 6.81 2aihA12 SER 43 H -0.09 0.18 -0.75 -0.55 8.46 7.25 2aihA12 SER 43 HA -0.01 0.03 0.24 -0.75 4.49 4.00 2aihA12 SER 43 HB2 -0.04 0.21 -0.09 -0.04 3.95 3.98 2aihA12 SER 43 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.81 2aihA12 ASN 44 H -0.01 0.21 -0.08 -0.55 8.53 8.12 2aihA12 ASN 44 HA 0.01 0.06 0.62 -0.75 4.76 4.70 2aihA12 ASN 44 HB2 0.01 -0.06 0.06 -0.04 2.88 2.85 2aihA12 ASN 44 HB3 0.01 -0.00 0.03 -0.04 2.79 2.78 2aihA12 ASN 44 HD21 0.04 -0.00 -0.53 -0.04 7.03 6.51 2aihA12 ASN 44 HD22 0.03 -0.04 -0.06 -0.04 7.74 7.63 2aihA12 PRO 45 HA 0.00 0.09 0.30 -0.51 4.44 4.32 2aihA12 PRO 45 HB2 -0.00 0.08 0.05 -0.04 2.28 2.36 2aihA12 PRO 45 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2aihA12 PRO 45 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 2aihA12 PRO 45 HG3 -0.00 -0.00 0.08 -0.04 2.03 2.06 2aihA12 PRO 45 HD2 -0.01 0.10 0.39 -0.04 3.68 4.12 2aihA12 PRO 45 HD3 -0.00 0.05 0.19 -0.04 3.65 3.85 2aihA12 PRO 46 HA -0.02 -0.03 0.26 -0.51 4.44 4.14 2aihA12 PRO 46 HB2 0.00 0.08 0.04 -0.04 2.28 2.36 2aihA12 PRO 46 HB3 0.02 0.08 0.01 -0.04 2.02 2.10 2aihA12 PRO 46 HG2 0.00 -0.00 -0.01 -0.04 2.03 1.98 2aihA12 PRO 46 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2aihA12 PRO 46 HD2 0.00 0.03 0.14 -0.04 3.68 3.81 2aihA12 PRO 46 HD3 0.01 0.18 0.11 -0.04 3.65 3.91 2aihA12 GLN 47 H -0.04 0.54 0.32 -0.55 8.47 8.75 2aihA12 GLN 47 HA -0.03 0.21 0.68 -0.75 4.36 4.46 2aihA12 GLN 47 HB2 -0.07 -0.15 0.05 -0.04 2.15 1.94 2aihA12 GLN 47 HB3 -0.05 0.01 -0.07 -0.04 2.02 1.86 2aihA12 GLN 47 HG2 -0.04 0.08 -0.39 -0.04 2.40 2.01 2aihA12 GLN 47 HG3 -0.05 -0.06 -0.11 -0.04 2.39 2.12 2aihA12 GLN 47 HE21 -0.02 0.46 -0.38 -0.04 6.97 6.98 2aihA12 GLN 47 HE22 -0.01 -0.08 -0.21 -0.04 7.69 7.35 2aihA12 CYS 48 H -0.05 0.58 0.29 -0.55 8.50 8.78 2aihA12 CYS 48 HA -0.06 0.19 1.02 -0.75 4.58 4.98 2aihA12 CYS 48 HB2 -0.07 0.16 -0.15 -0.04 2.97 2.86 2aihA12 CYS 48 HB3 -0.08 -0.10 -0.12 -0.04 2.97 2.63 2aihA12 GLN 49 H -0.07 0.67 0.40 -0.55 8.47 8.92 2aihA12 GLN 49 HA -0.06 0.13 0.74 -0.75 4.36 4.41 2aihA12 GLN 49 HB2 -0.09 -0.03 -0.07 -0.04 2.15 1.92 2aihA12 GLN 49 HB3 -0.06 0.13 -0.01 -0.04 2.02 2.04 2aihA12 GLN 49 HG2 -0.05 0.09 -0.06 -0.04 2.40 2.34 2aihA12 GLN 49 HG3 -0.05 0.09 -0.33 -0.04 2.39 2.06 2aihA12 GLN 49 HE21 -0.08 0.06 -0.06 -0.04 6.97 6.85 2aihA12 GLN 49 HE22 -0.09 -0.05 -0.08 -0.04 7.69 7.44 2aihA12 CYS 50 H -0.04 0.22 0.16 -0.55 8.50 8.30 2aihA12 CYS 50 HA -0.00 0.06 0.95 -0.75 4.58 4.84 2aihA12 CYS 50 HB2 -0.04 -0.07 0.07 -0.04 2.97 2.90 2aihA12 CYS 50 HB3 0.00 0.16 0.07 -0.04 2.97 3.16 2aihA12 TYR 51 H 0.13 0.48 0.33 -0.55 8.29 8.68 2aihA12 TYR 51 HA -0.01 0.05 0.53 -0.75 4.56 4.38 2aihA12 TYR 51 HB2 -0.01 0.12 0.20 -0.04 3.06 3.33 2aihA12 TYR 51 HB3 -0.01 -0.07 0.08 -0.04 2.98 2.95 2aihA12 TYR 51 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.07 2aihA12 TYR 51 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 2aihA12 ASP 52 H 0.14 -0.03 -0.05 -0.55 8.40 7.91 2aihA12 ASP 52 HA 0.10 0.18 0.63 -0.75 4.63 4.78 2aihA12 ASP 52 HB2 0.04 -0.06 0.18 -0.04 2.71 2.83 2aihA12 ASP 52 HB3 0.05 -0.00 0.03 -0.04 2.70 2.74 2aihA12 THR 53 H 0.05 0.04 0.13 -0.55 8.28 7.96 2aihA12 THR 53 HA 0.06 0.22 0.60 -0.75 4.39 4.52 2aihA12 THR 53 HB 0.04 0.05 0.13 -0.04 4.32 4.50 2aihA12 THR 53 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 2aihA12 HIS 54 H 0.08 0.76 0.29 -0.55 8.41 9.00 2aihA12 HIS 54 HA -0.02 0.09 0.43 -0.75 4.63 4.37 2aihA12 HIS 54 HB2 -0.03 0.10 -0.13 -0.04 3.26 3.16 2aihA12 HIS 54 HB3 -0.05 -0.08 -0.04 -0.04 3.20 2.99 2aihA12 HIS 54 HD2 -0.17 -0.04 -0.13 -0.04 6.97 6.59 2aihA12 HIS 54 HE1 -0.17 0.06 0.11 -0.04 7.75 7.70 2aihA12 LYS 55 H -0.66 0.16 0.09 -0.55 8.42 7.45 2aihA12 LYS 55 HA -0.12 0.05 0.31 -0.75 4.32 3.82 2aihA12 LYS 55 HB2 -0.83 -0.01 0.08 -0.04 1.87 1.06 2aihA12 LYS 55 HB3 -0.53 0.03 0.05 -0.04 1.79 1.29 2aihA12 LYS 55 HG2 -0.28 0.03 0.07 -0.04 1.46 1.24 2aihA12 LYS 55 HG3 -1.00 0.03 0.11 -0.04 1.46 0.55 2aihA12 LYS 55 HD2 -0.74 -0.02 0.01 -0.04 1.69 0.90 2aihA12 LYS 55 HD3 -0.23 0.00 -0.00 -0.04 1.68 1.41 2aihA12 LYS 55 HE2 -0.23 0.05 0.05 -0.04 2.99 2.82 2aihA12 LYS 55 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.74 2aihA12 PHE 56 H -0.44 0.18 0.03 -0.55 8.34 7.55 2aihA12 PHE 56 HA 0.02 0.12 0.51 -0.75 4.62 4.52 2aihA12 PHE 56 HB2 0.03 -0.07 0.05 -0.04 3.15 3.12 2aihA12 PHE 56 HB3 0.00 0.14 -0.22 -0.04 3.06 2.94 2aihA12 PHE 56 HD2 0.03 0.06 -0.26 -0.04 7.28 7.07 2aihA12 PHE 56 HE2 0.07 0.03 -0.10 -0.04 7.38 7.34 2aihA12 PHE 56 HZ 0.21 0.00 -0.07 -0.04 7.32 7.42 2aihA12 CYS 57 H 0.33 0.17 0.00 -0.55 8.50 8.45 2aihA12 CYS 57 HA 0.09 0.01 0.50 -0.75 4.58 4.44 2aihA12 CYS 57 HB2 0.18 0.01 0.14 -0.04 2.97 3.25 2aihA12 CYS 57 HB3 0.09 0.10 -0.04 -0.04 2.97 3.09 2aihA12 TYR 58 H 0.09 0.15 0.10 -0.55 8.29 8.08 2aihA12 TYR 58 HA -0.11 0.11 0.35 -0.75 4.56 4.15 2aihA12 TYR 58 HB2 -0.24 0.04 -0.00 -0.04 3.06 2.81 2aihA12 TYR 58 HB3 -0.10 0.10 -0.04 -0.04 2.98 2.90 2aihA12 TYR 58 HD2 -0.43 0.16 -0.03 -0.04 7.15 6.81 2aihA12 TYR 58 HE2 -0.02 -0.01 0.02 -0.04 6.85 6.80 2aihA12 LYS 59 H -0.81 0.06 0.12 -0.55 8.42 7.24 2aihA12 LYS 59 HA -0.21 0.00 0.47 -0.75 4.32 3.83 2aihA12 LYS 59 HB2 -0.15 0.11 0.15 -0.04 1.87 1.94 2aihA12 LYS 59 HB3 -0.15 0.06 0.07 -0.04 1.79 1.73 2aihA12 LYS 59 HG2 -0.33 0.01 0.08 -0.04 1.46 1.19 2aihA12 LYS 59 HG3 -1.03 -0.06 0.12 -0.04 1.46 0.44 2aihA12 LYS 59 HD2 -0.09 0.01 0.05 -0.04 1.69 1.61 2aihA12 LYS 59 HD3 -0.12 0.03 0.03 -0.04 1.68 1.57 2aihA12 LYS 59 HE2 -0.17 0.02 0.02 -0.04 2.99 2.82 2aihA12 LYS 59 HE3 -0.23 -0.03 0.03 -0.04 2.99 2.72 2aihA12 ALA 60 H -0.12 0.06 0.18 -0.55 8.40 7.98 2aihA12 ALA 60 HA -0.11 0.30 0.38 -0.75 4.34 4.16 2aihA12 ALA 60 HB3 -0.21 0.01 0.09 -0.04 1.41 1.26 2aihA12 CYS 61 H -0.14 0.19 -0.08 -0.55 8.50 7.92 2aihA12 CYS 61 HA -0.01 0.21 0.75 -0.75 4.58 4.77 2aihA12 CYS 61 HB2 -0.00 -0.07 -0.23 -0.04 2.97 2.63 2aihA12 CYS 61 HB3 0.05 -0.01 0.07 -0.04 2.97 3.05 2aihA12 HIS 62 H 0.00 0.25 -0.27 -0.55 8.41 7.85 2aihA12 HIS 62 HA -0.00 0.11 0.70 -0.75 4.63 4.68 2aihA12 HIS 62 HB2 -0.01 -0.00 0.10 -0.04 3.26 3.32 2aihA12 HIS 62 HB3 -0.00 0.09 -0.03 -0.04 3.20 3.21 2aihA12 HIS 62 HD2 0.00 0.30 -0.28 -0.04 6.97 6.95 2aihA12 HIS 62 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 2aihA12 ASN 63 H 0.07 0.12 -0.13 -0.55 8.53 8.04 2aihA12 ASN 63 HA 0.03 0.09 0.45 -0.75 4.76 4.58 2aihA12 ASN 63 HB2 0.02 0.02 0.02 -0.04 2.88 2.90 2aihA12 ASN 63 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2aihA12 ASN 63 HD21 0.04 0.01 -0.04 -0.04 7.03 6.99 2aihA12 ASN 63 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2aihA12 SER 64 H 0.01 0.04 0.04 -0.55 8.46 8.01 2aihA12 SER 64 HA 0.01 0.18 0.50 -0.75 4.49 4.42 2aihA12 SER 64 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 2aihA12 SER 64 HB3 0.01 0.00 0.10 -0.04 3.93 3.99 2aihA12 GLU 65 H -0.00 0.11 0.14 -0.55 8.60 8.30 2aihA12 GLU 65 HA -0.00 0.11 0.37 -0.75 4.29 4.02 2aihA12 GLU 65 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2aihA12 GLU 65 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 2aihA12 GLU 65 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 2aihA12 GLU 65 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 2aihA12 ILE 66 H -0.02 0.17 -0.38 -0.55 8.25 7.47 2aihA12 ILE 66 HA -0.05 0.11 0.41 -0.75 4.18 3.90 2aihA12 ILE 66 HB -0.03 -0.07 -0.03 -0.04 1.89 1.71 2aihA12 ILE 66 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.37 2aihA12 ILE 66 HG13 -0.01 -0.03 -0.31 -0.04 1.21 0.81 2aihA12 ILE 66 HG23 -0.03 0.05 0.06 -0.04 0.93 0.97 2aihA12 ILE 66 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2aihA12 GLU 67 H -0.06 0.07 0.02 -0.55 8.60 8.07 2aihA12 GLU 67 HA -0.03 0.11 0.11 -0.75 4.29 3.72 2aihA12 GLU 67 HB2 -0.03 0.03 0.10 -0.04 2.09 2.16 2aihA12 GLU 67 HB3 -0.03 0.02 0.09 -0.04 1.99 2.04 2aihA12 GLU 67 HG2 -0.14 0.00 0.03 -0.04 2.34 2.20 2aihA12 GLU 67 HG3 -0.07 0.07 0.04 -0.04 2.34 2.34