============================================================================= 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 -3.985 -5.693 8.127 -99.200 -91.000 TYR 42 0.840 -15.460 11.714 6.071 -99.200 -91.000 TYR 51 0.840 -0.724 10.865 1.404 -99.200 -91.000 HIS 54 0.900 8.593 3.814 6.435 -99.200 -91.000 PHE 56 1.000 6.112 -5.197 4.611 -99.200 -91.000 TYR 58 0.840 1.751 -8.550 1.889 -99.200 -91.000 HIS 62 0.900 -8.758 -6.426 -5.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aihA20 GLY 1 HA2 0.02 -0.03 0.13 -0.51 4.01 3.63 2aihA20 GLY 1 HA3 0.02 -0.04 0.13 -0.51 4.01 3.61 2aihA20 ASP 2 H 0.03 0.22 0.02 -0.55 8.40 8.13 2aihA20 ASP 2 HA 0.03 0.07 0.59 -0.75 4.63 4.57 2aihA20 ASP 2 HB2 0.05 -0.02 0.02 -0.04 2.71 2.72 2aihA20 ASP 2 HB3 0.05 -0.11 -0.01 -0.04 2.70 2.60 2aihA20 ASP 3 H 0.04 0.22 -0.07 -0.55 8.40 8.04 2aihA20 ASP 3 HA 0.07 -0.00 0.40 -0.75 4.63 4.35 2aihA20 ASP 3 HB2 0.05 -0.02 -0.27 -0.04 2.71 2.42 2aihA20 ASP 3 HB3 0.06 0.04 0.15 -0.04 2.70 2.91 2aihA20 VAL 4 H 0.06 0.05 -0.00 -0.55 8.24 7.79 2aihA20 VAL 4 HA 0.01 0.29 0.94 -0.75 4.13 4.61 2aihA20 VAL 4 HB 0.02 0.03 -0.03 -0.04 2.12 2.10 2aihA20 VAL 4 HG13 0.04 -0.00 0.06 -0.04 0.97 1.02 2aihA20 VAL 4 HG23 0.00 0.03 -0.04 -0.04 0.95 0.90 2aihA20 LYS 5 H 0.06 0.10 0.08 -0.55 8.42 8.11 2aihA20 LYS 5 HA -0.05 0.25 0.68 -0.75 4.32 4.45 2aihA20 LYS 5 HB2 0.09 -0.00 0.06 -0.04 1.87 1.97 2aihA20 LYS 5 HB3 -0.11 0.01 0.13 -0.04 1.79 1.78 2aihA20 LYS 5 HG2 -0.04 0.10 -0.17 -0.04 1.46 1.31 2aihA20 LYS 5 HG3 0.02 -0.08 -0.08 -0.04 1.46 1.27 2aihA20 LYS 5 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 2aihA20 LYS 5 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.59 2aihA20 LYS 5 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2aihA20 LYS 5 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2aihA20 SER 6 H 0.07 0.02 -0.45 -0.55 8.46 7.55 2aihA20 SER 6 HA -0.05 0.02 0.38 -0.75 4.49 4.08 2aihA20 SER 6 HB2 0.13 0.04 -0.09 -0.04 3.95 3.99 2aihA20 SER 6 HB3 -0.17 0.09 -0.10 -0.04 3.93 3.71 2aihA20 ALA 7 H -0.94 0.22 0.20 -0.55 8.40 7.34 2aihA20 ALA 7 HA -0.14 0.08 0.76 -0.75 4.34 4.28 2aihA20 ALA 7 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2aihA20 CYS 8 H -0.09 0.19 0.07 -0.55 8.50 8.12 2aihA20 CYS 8 HA -0.06 0.21 0.78 -0.75 4.58 4.76 2aihA20 CYS 8 HB2 -0.14 0.07 -0.09 -0.04 2.97 2.77 2aihA20 CYS 8 HB3 -0.05 0.02 0.06 -0.04 2.97 2.96 2aihA20 CYS 9 H 0.09 0.63 0.05 -0.55 8.50 8.72 2aihA20 CYS 9 HA 0.04 0.18 0.82 -0.75 4.58 4.87 2aihA20 CYS 9 HB2 0.13 0.17 -0.04 -0.04 2.97 3.19 2aihA20 CYS 9 HB3 0.06 -0.05 -0.19 -0.04 2.97 2.74 2aihA20 ASP 10 H 0.02 0.36 0.02 -0.55 8.40 8.25 2aihA20 ASP 10 HA -0.04 0.03 0.53 -0.75 4.63 4.39 2aihA20 ASP 10 HB2 0.02 0.22 0.03 -0.04 2.71 2.94 2aihA20 ASP 10 HB3 -0.00 -0.00 0.00 -0.04 2.70 2.65 2aihA20 THR 11 H 0.00 0.13 -0.23 -0.55 8.28 7.64 2aihA20 THR 11 HA -0.01 0.13 0.58 -0.75 4.39 4.33 2aihA20 THR 11 HB -0.01 -0.19 0.11 -0.04 4.32 4.19 2aihA20 THR 11 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2aihA20 CYS 12 H -0.00 0.27 0.05 -0.55 8.50 8.27 2aihA20 CYS 12 HA 0.02 0.04 0.83 -0.75 4.58 4.71 2aihA20 CYS 12 HB2 0.02 -0.01 0.14 -0.04 2.97 3.09 2aihA20 CYS 12 HB3 -0.01 0.03 0.14 -0.04 2.97 3.09 2aihA20 LEU 13 H 0.00 0.58 0.44 -0.55 8.37 8.84 2aihA20 LEU 13 HA -0.01 0.11 0.88 -0.75 4.35 4.58 2aihA20 LEU 13 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.66 2aihA20 LEU 13 HB3 -0.01 0.11 0.18 -0.04 1.64 1.88 2aihA20 LEU 13 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2aihA20 LEU 13 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 2aihA20 LEU 13 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.57 2aihA20 CYS 14 H -0.01 0.29 0.20 -0.55 8.50 8.44 2aihA20 CYS 14 HA 0.00 0.19 0.88 -0.75 4.58 4.90 2aihA20 CYS 14 HB2 -0.01 -0.03 -0.01 -0.04 2.97 2.87 2aihA20 CYS 14 HB3 -0.01 0.09 0.02 -0.04 2.97 3.03 2aihA20 THR 15 H 0.00 0.64 0.38 -0.55 8.28 8.76 2aihA20 THR 15 HA -0.00 0.11 0.77 -0.75 4.39 4.52 2aihA20 THR 15 HB 0.00 -0.06 0.13 -0.04 4.32 4.36 2aihA20 THR 15 HG23 0.00 0.06 -0.01 -0.04 1.22 1.22 2aihA20 ARG 16 H -0.00 0.16 0.17 -0.55 8.46 8.23 2aihA20 ARG 16 HA -0.00 0.18 0.71 -0.75 4.34 4.48 2aihA20 ARG 16 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.92 2aihA20 ARG 16 HB3 -0.00 0.03 0.18 -0.04 1.80 1.97 2aihA20 ARG 16 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 2aihA20 ARG 16 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2aihA20 ARG 16 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2aihA20 ARG 16 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 2aihA20 SER 17 H 0.00 -0.10 -0.69 -0.55 8.46 7.12 2aihA20 SER 17 HA 0.00 0.07 0.32 -0.75 4.49 4.14 2aihA20 SER 17 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 2aihA20 SER 17 HB3 0.01 0.08 -0.10 -0.04 3.93 3.88 2aihA20 GLN 18 H 0.01 0.18 -0.07 -0.55 8.47 8.03 2aihA20 GLN 18 HA 0.01 0.06 0.65 -0.75 4.36 4.33 2aihA20 GLN 18 HB2 0.00 0.10 -0.33 -0.04 2.15 1.88 2aihA20 GLN 18 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 2aihA20 GLN 18 HG2 0.00 0.01 -0.13 -0.04 2.40 2.24 2aihA20 GLN 18 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2aihA20 GLN 18 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2aihA20 GLN 18 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 2aihA20 PRO 19 HA 0.01 0.09 0.31 -0.51 4.44 4.34 2aihA20 PRO 19 HB2 0.02 0.10 0.03 -0.04 2.28 2.39 2aihA20 PRO 19 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2aihA20 PRO 19 HG2 0.02 0.04 0.04 -0.04 2.03 2.08 2aihA20 PRO 19 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 2aihA20 PRO 19 HD2 0.01 0.09 0.36 -0.04 3.68 4.11 2aihA20 PRO 19 HD3 0.01 0.07 0.22 -0.04 3.65 3.90 2aihA20 PRO 20 HA 0.01 -0.01 0.18 -0.51 4.44 4.10 2aihA20 PRO 20 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2aihA20 PRO 20 HB3 0.00 0.15 0.03 -0.04 2.02 2.17 2aihA20 PRO 20 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 2aihA20 PRO 20 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2aihA20 PRO 20 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 2aihA20 PRO 20 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 2aihA20 THR 21 H 0.01 0.18 0.25 -0.55 8.28 8.18 2aihA20 THR 21 HA 0.04 0.21 0.79 -0.75 4.39 4.68 2aihA20 THR 21 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 2aihA20 THR 21 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 2aihA20 CYS 22 H 0.05 0.84 0.44 -0.55 8.50 9.29 2aihA20 CYS 22 HA 0.02 0.12 0.88 -0.75 4.58 4.85 2aihA20 CYS 22 HB2 0.06 -0.03 -0.39 -0.04 2.97 2.57 2aihA20 CYS 22 HB3 0.03 0.07 0.03 -0.04 2.97 3.06 2aihA20 ARG 23 H 0.02 0.68 0.28 -0.55 8.46 8.89 2aihA20 ARG 23 HA 0.05 0.03 0.59 -0.75 4.34 4.25 2aihA20 ARG 23 HB2 -0.00 0.07 -0.20 -0.04 1.90 1.72 2aihA20 ARG 23 HB3 -0.01 -0.07 -0.19 -0.04 1.80 1.49 2aihA20 ARG 23 HG2 -0.02 0.17 -0.11 -0.04 1.67 1.67 2aihA20 ARG 23 HG3 -0.03 0.01 -0.30 -0.04 1.67 1.31 2aihA20 ARG 23 HD2 -0.04 -0.10 -0.21 -0.04 3.22 2.83 2aihA20 ARG 23 HD3 -0.04 -0.10 -0.76 -0.04 3.22 2.29 2aihA20 CYS 24 H 0.04 0.19 0.12 -0.55 8.50 8.30 2aihA20 CYS 24 HA 0.02 0.06 1.03 -0.75 4.58 4.93 2aihA20 CYS 24 HB2 0.04 -0.01 0.20 -0.04 2.97 3.16 2aihA20 CYS 24 HB3 0.03 -0.02 0.05 -0.04 2.97 3.00 2aihA20 VAL 25 H -0.01 0.27 0.37 -0.55 8.24 8.32 2aihA20 VAL 25 HA -0.07 0.06 0.31 -0.75 4.13 3.69 2aihA20 VAL 25 HB -0.04 -0.01 0.02 -0.04 2.12 2.04 2aihA20 VAL 25 HG13 -0.03 0.02 0.00 -0.04 0.97 0.92 2aihA20 VAL 25 HG23 -0.02 0.00 0.01 -0.04 0.95 0.91 2aihA20 ASP 26 H -0.02 0.19 -0.01 -0.55 8.40 8.02 2aihA20 ASP 26 HA -0.02 0.09 0.59 -0.75 4.63 4.53 2aihA20 ASP 26 HB2 -0.01 -0.00 0.01 -0.04 2.71 2.67 2aihA20 ASP 26 HB3 -0.00 -0.19 0.01 -0.04 2.70 2.47 2aihA20 VAL 27 H -0.02 0.08 0.20 -0.55 8.24 7.96 2aihA20 VAL 27 HA -0.01 0.19 0.44 -0.75 4.13 4.00 2aihA20 VAL 27 HB 0.00 -0.09 0.22 -0.04 2.12 2.22 2aihA20 VAL 27 HG13 -0.03 -0.00 0.03 -0.04 0.97 0.92 2aihA20 VAL 27 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2aihA20 ARG 28 H 0.02 0.48 0.31 -0.55 8.46 8.71 2aihA20 ARG 28 HA 0.04 0.13 0.75 -0.75 4.34 4.50 2aihA20 ARG 28 HB2 0.03 -0.17 0.13 -0.04 1.90 1.85 2aihA20 ARG 28 HB3 0.03 0.01 -0.08 -0.04 1.80 1.72 2aihA20 ARG 28 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.47 2aihA20 ARG 28 HG3 0.03 0.08 0.01 -0.04 1.67 1.75 2aihA20 ARG 28 HD2 0.02 0.08 0.04 -0.04 3.22 3.32 2aihA20 ARG 28 HD3 0.02 0.06 0.05 -0.04 3.22 3.30 2aihA20 GLU 29 H 0.03 0.09 0.10 -0.55 8.60 8.26 2aihA20 GLU 29 HA 0.02 0.11 0.52 -0.75 4.29 4.19 2aihA20 GLU 29 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 2aihA20 GLU 29 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 2aihA20 GLU 29 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 2aihA20 GLU 29 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 2aihA20 SER 30 H 0.03 0.13 -0.05 -0.55 8.46 8.03 2aihA20 SER 30 HA 0.04 0.14 0.62 -0.75 4.49 4.53 2aihA20 SER 30 HB2 0.06 -0.01 -0.12 -0.04 3.95 3.83 2aihA20 SER 30 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2aihA20 CYS 31 H 0.04 0.13 0.05 -0.55 8.50 8.18 2aihA20 CYS 31 HA 0.05 0.05 0.56 -0.75 4.58 4.48 2aihA20 CYS 31 HB2 0.02 0.06 -0.06 -0.04 2.97 2.95 2aihA20 CYS 31 HB3 0.02 -0.03 -0.03 -0.04 2.97 2.90 2aihA20 HIS 32 H 0.07 -0.04 0.03 -0.55 8.41 7.92 2aihA20 HIS 32 HA -0.03 0.20 0.65 -0.75 4.63 4.70 2aihA20 HIS 32 HB2 -0.04 -0.02 -0.28 -0.04 3.26 2.88 2aihA20 HIS 32 HB3 -0.07 -0.01 0.13 -0.04 3.20 3.21 2aihA20 HIS 32 HD2 -0.02 0.09 -0.03 -0.04 6.97 6.96 2aihA20 HIS 32 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.54 2aihA20 SER 33 H 0.03 -0.11 0.07 -0.55 8.46 7.90 2aihA20 SER 33 HA -0.07 0.21 0.81 -0.75 4.49 4.68 2aihA20 SER 33 HB2 -0.05 0.03 -0.16 -0.04 3.95 3.73 2aihA20 SER 33 HB3 -0.11 -0.03 -0.03 -0.04 3.93 3.72 2aihA20 ALA 34 H -0.14 0.14 0.03 -0.55 8.40 7.88 2aihA20 ALA 34 HA -0.22 0.17 0.08 -0.75 4.34 3.61 2aihA20 ALA 34 HB3 -0.69 0.01 0.10 -0.04 1.41 0.79 2aihA20 CYS 35 H -0.03 0.50 -0.26 -0.55 8.50 8.15 2aihA20 CYS 35 HA 0.14 0.14 0.75 -0.75 4.58 4.86 2aihA20 CYS 35 HB2 0.06 -0.02 -0.18 -0.04 2.97 2.79 2aihA20 CYS 35 HB3 0.04 0.01 -0.13 -0.04 2.97 2.85 2aihA20 ASP 36 H 0.23 0.10 0.06 -0.55 8.40 8.23 2aihA20 ASP 36 HA 0.05 0.25 0.89 -0.75 4.63 5.06 2aihA20 ASP 36 HB2 0.08 0.04 0.05 -0.04 2.71 2.84 2aihA20 ASP 36 HB3 0.13 0.05 0.05 -0.04 2.70 2.89 2aihA20 LYS 37 H 0.08 0.07 0.06 -0.55 8.42 8.09 2aihA20 LYS 37 HA 0.04 0.24 0.59 -0.75 4.32 4.43 2aihA20 LYS 37 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 2aihA20 LYS 37 HB3 0.07 -0.13 0.23 -0.04 1.79 1.92 2aihA20 LYS 37 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 2aihA20 LYS 37 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2aihA20 LYS 37 HD2 -0.02 0.07 -0.04 -0.04 1.69 1.67 2aihA20 LYS 37 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 2aihA20 LYS 37 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.84 2aihA20 LYS 37 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.75 2aihA20 CYS 38 H 0.05 0.45 -0.30 -0.55 8.50 8.15 2aihA20 CYS 38 HA 0.11 0.22 0.90 -0.75 4.58 5.05 2aihA20 CYS 38 HB2 0.05 -0.09 -0.10 -0.04 2.97 2.79 2aihA20 CYS 38 HB3 0.04 0.07 0.06 -0.04 2.97 3.10 2aihA20 VAL 39 H 0.20 0.50 0.29 -0.55 8.24 8.68 2aihA20 VAL 39 HA 0.03 0.14 0.80 -0.75 4.13 4.35 2aihA20 VAL 39 HB 0.21 -0.01 0.12 -0.04 2.12 2.41 2aihA20 VAL 39 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.85 2aihA20 VAL 39 HG23 -0.16 0.01 -0.11 -0.04 0.95 0.66 2aihA20 CYS 40 H 0.04 0.27 0.25 -0.55 8.50 8.51 2aihA20 CYS 40 HA 0.05 0.30 0.90 -0.75 4.58 5.08 2aihA20 CYS 40 HB2 0.05 -0.06 -0.27 -0.04 2.97 2.64 2aihA20 CYS 40 HB3 0.05 -0.02 -0.08 -0.04 2.97 2.88 2aihA20 ALA 41 H 0.03 0.70 0.39 -0.55 8.40 8.97 2aihA20 ALA 41 HA 0.04 0.04 0.66 -0.75 4.34 4.33 2aihA20 ALA 41 HB3 -0.12 0.04 -0.05 -0.04 1.41 1.24 2aihA20 TYR 42 H -0.10 0.19 0.16 -0.55 8.29 7.99 2aihA20 TYR 42 HA 0.01 0.14 0.28 -0.75 4.56 4.23 2aihA20 TYR 42 HB2 0.01 0.05 0.20 -0.04 3.06 3.28 2aihA20 TYR 42 HB3 0.01 -0.01 0.13 -0.04 2.98 3.06 2aihA20 TYR 42 HD2 0.01 0.02 0.04 -0.04 7.15 7.17 2aihA20 TYR 42 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2aihA20 SER 43 H -0.16 0.09 -0.78 -0.55 8.46 7.06 2aihA20 SER 43 HA -0.12 0.02 0.28 -0.75 4.49 3.92 2aihA20 SER 43 HB2 -0.06 0.14 -0.06 -0.04 3.95 3.93 2aihA20 SER 43 HB3 -0.07 -0.04 0.04 -0.04 3.93 3.82 2aihA20 ASN 44 H -0.03 0.18 -0.03 -0.55 8.53 8.10 2aihA20 ASN 44 HA 0.01 0.08 0.69 -0.75 4.76 4.79 2aihA20 ASN 44 HB2 0.02 0.06 -0.28 -0.04 2.88 2.64 2aihA20 ASN 44 HB3 0.00 -0.04 0.09 -0.04 2.79 2.81 2aihA20 ASN 44 HD21 0.00 0.01 -0.24 -0.04 7.03 6.77 2aihA20 ASN 44 HD22 0.01 -0.03 -0.07 -0.04 7.74 7.60 2aihA20 PRO 45 HA 0.00 0.09 0.31 -0.51 4.44 4.33 2aihA20 PRO 45 HB2 0.00 0.11 0.01 -0.04 2.28 2.36 2aihA20 PRO 45 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2aihA20 PRO 45 HG2 0.00 0.05 -0.03 -0.04 2.03 2.00 2aihA20 PRO 45 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2aihA20 PRO 45 HD2 -0.00 0.08 0.28 -0.04 3.68 4.00 2aihA20 PRO 45 HD3 -0.00 0.06 0.24 -0.04 3.65 3.91 2aihA20 PRO 46 HA -0.01 -0.00 0.23 -0.51 4.44 4.15 2aihA20 PRO 46 HB2 0.02 0.12 0.06 -0.04 2.28 2.44 2aihA20 PRO 46 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 2aihA20 PRO 46 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2aihA20 PRO 46 HG3 0.02 -0.00 0.07 -0.04 2.03 2.07 2aihA20 PRO 46 HD2 0.01 0.04 0.14 -0.04 3.68 3.83 2aihA20 PRO 46 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 2aihA20 GLN 47 H -0.00 0.46 0.35 -0.55 8.47 8.72 2aihA20 GLN 47 HA 0.01 0.15 0.82 -0.75 4.36 4.59 2aihA20 GLN 47 HB2 -0.00 -0.11 0.05 -0.04 2.15 2.04 2aihA20 GLN 47 HB3 0.02 -0.01 -0.06 -0.04 2.02 1.93 2aihA20 GLN 47 HG2 -0.01 0.07 -0.13 -0.04 2.40 2.29 2aihA20 GLN 47 HG3 -0.03 0.02 -0.11 -0.04 2.39 2.24 2aihA20 GLN 47 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 2aihA20 GLN 47 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 2aihA20 CYS 48 H 0.02 0.24 0.14 -0.55 8.50 8.35 2aihA20 CYS 48 HA 0.06 0.26 0.60 -0.75 4.58 4.75 2aihA20 CYS 48 HB2 0.03 0.23 -0.56 -0.04 2.97 2.63 2aihA20 CYS 48 HB3 0.04 -0.10 -0.32 -0.04 2.97 2.54 2aihA20 GLN 49 H 0.10 0.65 0.25 -0.55 8.47 8.92 2aihA20 GLN 49 HA -0.02 0.16 0.79 -0.75 4.36 4.54 2aihA20 GLN 49 HB2 -0.10 -0.01 -0.20 -0.04 2.15 1.80 2aihA20 GLN 49 HB3 -0.16 -0.05 0.00 -0.04 2.02 1.77 2aihA20 GLN 49 HG2 -0.38 -0.02 -0.49 -0.04 2.40 1.47 2aihA20 GLN 49 HG3 -0.17 0.17 -0.07 -0.04 2.39 2.28 2aihA20 GLN 49 HE21 -1.59 -0.07 -0.07 -0.04 6.97 5.19 2aihA20 GLN 49 HE22 -0.54 -0.01 -0.04 -0.04 7.69 7.06 2aihA20 CYS 50 H -0.01 0.31 0.05 -0.55 8.50 8.31 2aihA20 CYS 50 HA 0.09 0.10 0.88 -0.75 4.58 4.89 2aihA20 CYS 50 HB2 0.05 -0.04 0.07 -0.04 2.97 3.01 2aihA20 CYS 50 HB3 0.04 0.01 0.21 -0.04 2.97 3.18 2aihA20 TYR 51 H 0.24 0.53 0.21 -0.55 8.29 8.72 2aihA20 TYR 51 HA -0.01 0.05 0.38 -0.75 4.56 4.22 2aihA20 TYR 51 HB2 -0.01 0.14 0.21 -0.04 3.06 3.36 2aihA20 TYR 51 HB3 -0.01 -0.04 -0.04 -0.04 2.98 2.85 2aihA20 TYR 51 HD2 -0.00 0.06 0.07 -0.04 7.15 7.23 2aihA20 TYR 51 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2aihA20 ASP 52 H 0.07 0.02 -0.17 -0.55 8.40 7.77 2aihA20 ASP 52 HA -0.02 0.14 0.64 -0.75 4.63 4.63 2aihA20 ASP 52 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 2aihA20 ASP 52 HB3 -0.12 -0.14 0.06 -0.04 2.70 2.46 2aihA20 THR 53 H -0.11 0.09 0.18 -0.55 8.28 7.89 2aihA20 THR 53 HA -0.06 0.19 0.63 -0.75 4.39 4.39 2aihA20 THR 53 HB -0.02 0.07 0.05 -0.04 4.32 4.38 2aihA20 THR 53 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.12 2aihA20 HIS 54 H 0.06 0.65 0.32 -0.55 8.41 8.90 2aihA20 HIS 54 HA 0.04 0.12 0.31 -0.75 4.63 4.34 2aihA20 HIS 54 HB2 0.08 -0.01 0.18 -0.04 3.26 3.46 2aihA20 HIS 54 HB3 0.06 -0.09 0.26 -0.04 3.20 3.39 2aihA20 HIS 54 HD2 0.03 0.06 -0.03 -0.04 6.97 6.99 2aihA20 HIS 54 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 2aihA20 LYS 55 H 0.21 0.14 0.18 -0.55 8.42 8.40 2aihA20 LYS 55 HA 0.09 0.14 0.88 -0.75 4.32 4.68 2aihA20 LYS 55 HB2 0.07 0.03 0.06 -0.04 1.87 2.00 2aihA20 LYS 55 HB3 0.09 0.04 0.01 -0.04 1.79 1.89 2aihA20 LYS 55 HG2 0.17 -0.06 0.05 -0.04 1.46 1.59 2aihA20 LYS 55 HG3 0.19 -0.00 -0.23 -0.04 1.46 1.37 2aihA20 LYS 55 HD2 0.08 0.02 -0.03 -0.04 1.69 1.71 2aihA20 LYS 55 HD3 0.08 0.02 -0.01 -0.04 1.68 1.73 2aihA20 LYS 55 HE2 0.09 -0.01 -0.00 -0.04 2.99 3.03 2aihA20 LYS 55 HE3 0.16 -0.01 -0.03 -0.04 2.99 3.07 2aihA20 PHE 56 H 0.29 0.03 0.03 -0.55 8.34 8.14 2aihA20 PHE 56 HA 0.07 0.09 0.16 -0.75 4.62 4.18 2aihA20 PHE 56 HB2 0.07 -0.00 0.13 -0.04 3.15 3.31 2aihA20 PHE 56 HB3 0.08 0.01 -0.02 -0.04 3.06 3.10 2aihA20 PHE 56 HD2 0.08 -0.05 -0.08 -0.04 7.28 7.18 2aihA20 PHE 56 HE2 0.10 -0.03 0.00 -0.04 7.38 7.41 2aihA20 PHE 56 HZ 0.15 -0.02 0.01 -0.04 7.32 7.42 2aihA20 CYS 57 H -0.60 0.26 0.14 -0.55 8.50 7.75 2aihA20 CYS 57 HA 0.04 0.04 0.70 -0.75 4.58 4.60 2aihA20 CYS 57 HB2 -0.05 0.14 -0.38 -0.04 2.97 2.64 2aihA20 CYS 57 HB3 -0.15 -0.02 -0.01 -0.04 2.97 2.75 2aihA20 TYR 58 H 0.12 0.19 0.11 -0.55 8.29 8.16 2aihA20 TYR 58 HA -0.09 0.12 0.74 -0.75 4.56 4.58 2aihA20 TYR 58 HB2 0.06 -0.13 -0.27 -0.04 3.06 2.68 2aihA20 TYR 58 HB3 0.01 0.18 -0.12 -0.04 2.98 3.02 2aihA20 TYR 58 HD2 -0.02 0.06 -0.05 -0.04 7.15 7.10 2aihA20 TYR 58 HE2 0.09 0.01 0.02 -0.04 6.85 6.93 2aihA20 LYS 59 H -0.28 0.09 0.12 -0.55 8.42 7.80 2aihA20 LYS 59 HA -0.02 0.10 0.63 -0.75 4.32 4.28 2aihA20 LYS 59 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 2aihA20 LYS 59 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 2aihA20 LYS 59 HG2 -0.08 0.04 0.09 -0.04 1.46 1.47 2aihA20 LYS 59 HG3 -0.20 -0.05 0.07 -0.04 1.46 1.25 2aihA20 LYS 59 HD2 -0.12 -0.00 0.03 -0.04 1.69 1.55 2aihA20 LYS 59 HD3 -0.06 0.01 0.04 -0.04 1.68 1.63 2aihA20 LYS 59 HE2 -0.08 0.01 0.02 -0.04 2.99 2.90 2aihA20 LYS 59 HE3 -0.16 0.00 0.02 -0.04 2.99 2.81 2aihA20 ALA 60 H -0.02 0.15 0.16 -0.55 8.40 8.14 2aihA20 ALA 60 HA 0.02 0.02 0.62 -0.75 4.34 4.24 2aihA20 ALA 60 HB3 -0.19 0.05 0.11 -0.04 1.41 1.34 2aihA20 CYS 61 H 0.07 0.12 0.03 -0.55 8.50 8.17 2aihA20 CYS 61 HA 0.07 0.16 0.27 -0.75 4.58 4.33 2aihA20 CYS 61 HB2 -0.00 0.04 0.09 -0.04 2.97 3.06 2aihA20 CYS 61 HB3 -0.00 0.03 0.03 -0.04 2.97 2.99 2aihA20 HIS 62 H 0.12 0.19 -0.64 -0.55 8.41 7.53 2aihA20 HIS 62 HA 0.00 0.07 0.47 -0.75 4.63 4.42 2aihA20 HIS 62 HB2 0.01 0.06 0.01 -0.04 3.26 3.31 2aihA20 HIS 62 HB3 0.01 0.00 -0.03 -0.04 3.20 3.14 2aihA20 HIS 62 HD2 0.00 -0.13 -0.19 -0.04 6.97 6.62 2aihA20 HIS 62 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 2aihA20 ASN 63 H 0.08 0.53 0.09 -0.55 8.53 8.69 2aihA20 ASN 63 HA 0.05 0.05 0.34 -0.75 4.76 4.44 2aihA20 ASN 63 HB2 0.03 -0.21 0.10 -0.04 2.88 2.76 2aihA20 ASN 63 HB3 0.05 0.18 0.04 -0.04 2.79 3.03 2aihA20 ASN 63 HD21 0.03 0.47 -0.39 -0.04 7.03 7.10 2aihA20 ASN 63 HD22 0.04 0.04 -0.14 -0.04 7.74 7.63 2aihA20 SER 64 H 0.02 0.05 0.06 -0.55 8.46 8.05 2aihA20 SER 64 HA 0.01 0.13 0.47 -0.75 4.49 4.34 2aihA20 SER 64 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 2aihA20 SER 64 HB3 0.01 0.09 0.00 -0.04 3.93 3.99 2aihA20 GLU 65 H -0.00 0.09 0.11 -0.55 8.60 8.24 2aihA20 GLU 65 HA -0.02 0.11 0.18 -0.75 4.29 3.81 2aihA20 GLU 65 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 2aihA20 GLU 65 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 2aihA20 GLU 65 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 2aihA20 GLU 65 HG3 -0.03 0.03 0.08 -0.04 2.34 2.38 2aihA20 ILE 66 H -0.00 -0.03 -0.09 -0.55 8.25 7.58 2aihA20 ILE 66 HA -0.00 0.20 0.90 -0.75 4.18 4.52 2aihA20 ILE 66 HB -0.01 -0.01 0.07 -0.04 1.89 1.91 2aihA20 ILE 66 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 2aihA20 ILE 66 HG13 -0.00 0.04 0.05 -0.04 1.21 1.26 2aihA20 ILE 66 HG23 -0.00 -0.00 0.06 -0.04 0.93 0.94 2aihA20 ILE 66 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2aihA20 GLU 67 H 0.00 0.20 -0.11 -0.55 8.60 8.15 2aihA20 GLU 67 HA 0.01 0.29 0.43 -0.75 4.29 4.27 2aihA20 GLU 67 HB2 0.01 -0.04 0.01 -0.04 2.09 2.02 2aihA20 GLU 67 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2aihA20 GLU 67 HG2 0.01 0.08 -0.05 -0.04 2.34 2.34 2aihA20 GLU 67 HG3 0.01 -0.03 -0.43 -0.04 2.34 1.85