============================================================================= 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 -2.150 1.242 4.972 -99.200 -91.000 TYR 42 0.840 -13.294 14.105 5.453 -99.200 -91.000 TYR 51 0.840 0.083 10.694 0.944 -99.200 -91.000 HIS 54 0.900 7.852 1.375 5.228 -99.200 -91.000 PHE 56 1.000 9.491 -6.362 1.396 -99.200 -91.000 TYR 58 0.840 4.738 -7.030 2.405 -99.200 -91.000 HIS 62 0.900 -8.014 -10.165 -5.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aihA4 GLY 1 HA2 0.01 -0.05 0.16 -0.51 4.01 3.62 2aihA4 GLY 1 HA3 0.01 -0.04 0.11 -0.51 4.01 3.58 2aihA4 ASP 2 H 0.01 0.13 -0.07 -0.55 8.40 7.92 2aihA4 ASP 2 HA 0.01 0.09 0.63 -0.75 4.63 4.60 2aihA4 ASP 2 HB2 0.01 0.15 -0.26 -0.04 2.71 2.56 2aihA4 ASP 2 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2aihA4 ASP 3 H 0.01 0.17 -0.07 -0.55 8.40 7.96 2aihA4 ASP 3 HA 0.00 0.16 0.65 -0.75 4.63 4.69 2aihA4 ASP 3 HB2 0.00 0.02 0.16 -0.04 2.71 2.85 2aihA4 ASP 3 HB3 0.00 0.10 -0.17 -0.04 2.70 2.59 2aihA4 VAL 4 H 0.01 0.22 0.04 -0.55 8.24 7.95 2aihA4 VAL 4 HA 0.01 0.18 0.68 -0.75 4.13 4.24 2aihA4 VAL 4 HB 0.01 -0.06 -0.10 -0.04 2.12 1.93 2aihA4 VAL 4 HG13 0.01 0.04 -0.04 -0.04 0.97 0.94 2aihA4 VAL 4 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2aihA4 LYS 5 H 0.01 0.21 0.14 -0.55 8.42 8.22 2aihA4 LYS 5 HA -0.00 0.06 0.48 -0.75 4.32 4.10 2aihA4 LYS 5 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2aihA4 LYS 5 HB3 0.01 0.05 0.03 -0.04 1.79 1.83 2aihA4 LYS 5 HG2 0.00 0.10 -0.10 -0.04 1.46 1.42 2aihA4 LYS 5 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.33 2aihA4 LYS 5 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 2aihA4 LYS 5 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2aihA4 LYS 5 HE2 0.00 0.07 -0.01 -0.04 2.99 3.01 2aihA4 LYS 5 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2aihA4 SER 6 H 0.00 -0.06 -0.42 -0.55 8.46 7.44 2aihA4 SER 6 HA -0.04 0.02 0.51 -0.75 4.49 4.23 2aihA4 SER 6 HB2 0.01 -0.01 -0.08 -0.04 3.95 3.83 2aihA4 SER 6 HB3 0.04 0.11 -0.12 -0.04 3.93 3.91 2aihA4 ALA 7 H -0.56 0.11 0.15 -0.55 8.40 7.56 2aihA4 ALA 7 HA -0.26 0.04 0.56 -0.75 4.34 3.93 2aihA4 ALA 7 HB3 -1.13 0.02 0.05 -0.04 1.41 0.32 2aihA4 CYS 8 H -0.08 0.17 0.08 -0.55 8.50 8.12 2aihA4 CYS 8 HA 0.02 0.32 0.80 -0.75 4.58 4.96 2aihA4 CYS 8 HB2 0.03 -0.02 -0.30 -0.04 2.97 2.64 2aihA4 CYS 8 HB3 0.01 0.05 -0.14 -0.04 2.97 2.84 2aihA4 CYS 9 H 0.06 0.87 0.14 -0.55 8.50 9.02 2aihA4 CYS 9 HA 0.01 0.16 0.78 -0.75 4.58 4.78 2aihA4 CYS 9 HB2 0.11 0.15 -0.11 -0.04 2.97 3.08 2aihA4 CYS 9 HB3 0.04 -0.12 0.05 -0.04 2.97 2.90 2aihA4 ASP 10 H 0.02 0.23 -0.00 -0.55 8.40 8.10 2aihA4 ASP 10 HA 0.04 0.13 0.13 -0.75 4.63 4.17 2aihA4 ASP 10 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 2aihA4 ASP 10 HB3 0.03 0.05 0.16 -0.04 2.70 2.89 2aihA4 THR 11 H -0.00 0.15 0.12 -0.55 8.28 8.00 2aihA4 THR 11 HA -0.01 0.18 0.86 -0.75 4.39 4.67 2aihA4 THR 11 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 2aihA4 THR 11 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.05 2aihA4 CYS 12 H -0.01 0.35 0.22 -0.55 8.50 8.51 2aihA4 CYS 12 HA -0.02 0.11 0.90 -0.75 4.58 4.82 2aihA4 CYS 12 HB2 0.01 0.03 -0.06 -0.04 2.97 2.91 2aihA4 CYS 12 HB3 0.00 0.05 -0.08 -0.04 2.97 2.90 2aihA4 LEU 13 H -0.03 0.87 0.36 -0.55 8.37 9.02 2aihA4 LEU 13 HA -0.02 0.07 0.77 -0.75 4.35 4.41 2aihA4 LEU 13 HB2 -0.03 0.04 -0.39 -0.04 1.64 1.22 2aihA4 LEU 13 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.43 2aihA4 LEU 13 HG -0.02 -0.03 0.08 -0.04 1.64 1.62 2aihA4 LEU 13 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2aihA4 LEU 13 HD23 -0.04 0.01 -0.19 -0.04 0.89 0.63 2aihA4 CYS 14 H -0.02 0.20 0.15 -0.55 8.50 8.28 2aihA4 CYS 14 HA -0.02 0.18 1.00 -0.75 4.58 4.99 2aihA4 CYS 14 HB2 -0.00 -0.06 -0.40 -0.04 2.97 2.47 2aihA4 CYS 14 HB3 -0.00 -0.00 -0.21 -0.04 2.97 2.71 2aihA4 THR 15 H -0.01 0.50 0.13 -0.55 8.28 8.35 2aihA4 THR 15 HA -0.00 0.08 0.80 -0.75 4.39 4.51 2aihA4 THR 15 HB 0.00 0.06 -0.08 -0.04 4.32 4.26 2aihA4 THR 15 HG23 -0.00 0.02 0.05 -0.04 1.22 1.25 2aihA4 ARG 16 H -0.00 0.21 0.12 -0.55 8.46 8.23 2aihA4 ARG 16 HA 0.00 0.08 0.85 -0.75 4.34 4.52 2aihA4 ARG 16 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.01 2aihA4 ARG 16 HB3 0.00 0.03 0.02 -0.04 1.80 1.82 2aihA4 ARG 16 HG2 0.00 0.02 0.02 -0.04 1.67 1.66 2aihA4 ARG 16 HG3 -0.00 0.00 -0.02 -0.04 1.67 1.61 2aihA4 ARG 16 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2aihA4 ARG 16 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2aihA4 SER 17 H 0.01 0.24 0.08 -0.55 8.46 8.24 2aihA4 SER 17 HA 0.00 0.08 0.47 -0.75 4.49 4.29 2aihA4 SER 17 HB2 0.01 0.09 -0.54 -0.04 3.95 3.46 2aihA4 SER 17 HB3 0.01 0.18 -0.31 -0.04 3.93 3.77 2aihA4 GLN 18 H 0.01 0.26 -0.16 -0.55 8.47 8.03 2aihA4 GLN 18 HA 0.01 0.07 0.69 -0.75 4.36 4.38 2aihA4 GLN 18 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 2aihA4 GLN 18 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 2aihA4 GLN 18 HG2 0.00 0.04 -0.06 -0.04 2.40 2.35 2aihA4 GLN 18 HG3 0.00 -0.04 -0.46 -0.04 2.39 1.85 2aihA4 GLN 18 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 2aihA4 GLN 18 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2aihA4 PRO 19 HA 0.01 0.07 0.34 -0.51 4.44 4.35 2aihA4 PRO 19 HB2 0.03 0.20 0.03 -0.04 2.28 2.50 2aihA4 PRO 19 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 2aihA4 PRO 19 HG2 0.03 0.05 0.03 -0.04 2.03 2.10 2aihA4 PRO 19 HG3 0.03 -0.00 0.09 -0.04 2.03 2.10 2aihA4 PRO 19 HD2 0.02 0.12 0.51 -0.04 3.68 4.29 2aihA4 PRO 19 HD3 0.02 0.04 0.14 -0.04 3.65 3.80 2aihA4 PRO 20 HA 0.01 0.08 0.51 -0.51 4.44 4.53 2aihA4 PRO 20 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 2aihA4 PRO 20 HB3 0.01 -0.15 0.19 -0.04 2.02 2.03 2aihA4 PRO 20 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2aihA4 PRO 20 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 2aihA4 PRO 20 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2aihA4 PRO 20 HD3 0.01 0.23 0.11 -0.04 3.65 3.96 2aihA4 THR 21 H 0.01 0.30 0.07 -0.55 8.28 8.11 2aihA4 THR 21 HA 0.03 0.19 0.75 -0.75 4.39 4.61 2aihA4 THR 21 HB 0.02 -0.08 -0.10 -0.04 4.32 4.12 2aihA4 THR 21 HG23 0.02 -0.03 -0.23 -0.04 1.22 0.95 2aihA4 CYS 22 H -0.02 0.67 0.12 -0.55 8.50 8.72 2aihA4 CYS 22 HA -0.03 0.02 0.88 -0.75 4.58 4.70 2aihA4 CYS 22 HB2 -0.03 0.02 -0.12 -0.04 2.97 2.80 2aihA4 CYS 22 HB3 -0.02 0.01 0.04 -0.04 2.97 2.96 2aihA4 ARG 23 H -0.06 0.60 0.36 -0.55 8.46 8.81 2aihA4 ARG 23 HA -0.18 -0.01 0.30 -0.75 4.34 3.69 2aihA4 ARG 23 HB2 -0.12 0.10 0.19 -0.04 1.90 2.03 2aihA4 ARG 23 HB3 -0.10 0.07 -0.14 -0.04 1.80 1.58 2aihA4 ARG 23 HG2 -0.07 0.08 -0.19 -0.04 1.67 1.45 2aihA4 ARG 23 HG3 -0.05 0.10 -0.30 -0.04 1.67 1.37 2aihA4 ARG 23 HD2 -0.05 -0.02 -0.26 -0.04 3.22 2.84 2aihA4 ARG 23 HD3 -0.06 -0.13 -0.26 -0.04 3.22 2.73 2aihA4 CYS 24 H -0.11 0.31 0.22 -0.55 8.50 8.37 2aihA4 CYS 24 HA -0.04 0.08 0.93 -0.75 4.58 4.79 2aihA4 CYS 24 HB2 -0.07 -0.03 -0.08 -0.04 2.97 2.75 2aihA4 CYS 24 HB3 -0.12 0.02 0.10 -0.04 2.97 2.93 2aihA4 VAL 25 H -0.02 0.39 0.20 -0.55 8.24 8.26 2aihA4 VAL 25 HA -0.02 0.14 0.45 -0.75 4.13 3.96 2aihA4 VAL 25 HB -0.05 0.00 -0.06 -0.04 2.12 1.97 2aihA4 VAL 25 HG13 -0.06 0.03 -0.48 -0.04 0.97 0.41 2aihA4 VAL 25 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 2aihA4 ASP 26 H -0.00 0.20 0.24 -0.55 8.40 8.29 2aihA4 ASP 26 HA -0.01 0.16 0.52 -0.75 4.63 4.55 2aihA4 ASP 26 HB2 -0.01 -0.06 0.18 -0.04 2.71 2.77 2aihA4 ASP 26 HB3 -0.00 -0.05 0.10 -0.04 2.70 2.71 2aihA4 VAL 27 H 0.01 0.08 0.03 -0.55 8.24 7.80 2aihA4 VAL 27 HA 0.04 0.31 0.55 -0.75 4.13 4.28 2aihA4 VAL 27 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 2aihA4 VAL 27 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.79 2aihA4 VAL 27 HG23 0.02 0.06 -0.24 -0.04 0.95 0.75 2aihA4 ARG 28 H 0.03 0.60 0.31 -0.55 8.46 8.84 2aihA4 ARG 28 HA 0.01 0.08 0.61 -0.75 4.34 4.28 2aihA4 ARG 28 HB2 0.00 0.36 0.08 -0.04 1.90 2.29 2aihA4 ARG 28 HB3 0.00 -0.32 0.21 -0.04 1.80 1.65 2aihA4 ARG 28 HG2 0.03 -0.06 0.05 -0.04 1.67 1.64 2aihA4 ARG 28 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2aihA4 ARG 28 HD2 0.05 0.01 -0.37 -0.04 3.22 2.86 2aihA4 ARG 28 HD3 0.08 0.08 -0.02 -0.04 3.22 3.33 2aihA4 GLU 29 H 0.00 0.04 0.17 -0.55 8.60 8.26 2aihA4 GLU 29 HA -0.01 0.32 0.74 -0.75 4.29 4.59 2aihA4 GLU 29 HB2 -0.01 -0.00 -0.05 -0.04 2.09 1.99 2aihA4 GLU 29 HB3 -0.00 0.02 0.13 -0.04 1.99 2.10 2aihA4 GLU 29 HG2 0.00 0.02 0.07 -0.04 2.34 2.40 2aihA4 GLU 29 HG3 0.00 0.02 0.13 -0.04 2.34 2.46 2aihA4 SER 30 H -0.02 -0.02 0.04 -0.55 8.46 7.92 2aihA4 SER 30 HA -0.05 -0.03 0.49 -0.75 4.49 4.14 2aihA4 SER 30 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2aihA4 SER 30 HB3 -0.04 0.13 -0.02 -0.04 3.93 3.97 2aihA4 CYS 31 H -0.11 0.03 0.10 -0.55 8.50 7.97 2aihA4 CYS 31 HA -0.59 0.19 0.57 -0.75 4.58 3.99 2aihA4 CYS 31 HB2 -0.15 0.08 0.03 -0.04 2.97 2.88 2aihA4 CYS 31 HB3 -0.13 -0.03 0.10 -0.04 2.97 2.87 2aihA4 HIS 32 H -0.17 0.15 0.01 -0.55 8.41 7.85 2aihA4 HIS 32 HA -0.02 0.04 0.56 -0.75 4.63 4.46 2aihA4 HIS 32 HB2 -0.04 -0.13 -0.14 -0.04 3.26 2.91 2aihA4 HIS 32 HB3 -0.04 0.21 0.01 -0.04 3.20 3.35 2aihA4 HIS 32 HD2 -0.01 0.05 0.03 -0.04 6.97 6.99 2aihA4 HIS 32 HE1 0.01 0.02 -0.26 -0.04 7.75 7.47 2aihA4 SER 33 H 0.04 0.21 0.10 -0.55 8.46 8.26 2aihA4 SER 33 HA 0.03 0.14 0.53 -0.75 4.49 4.44 2aihA4 SER 33 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 2aihA4 SER 33 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2aihA4 ALA 34 H 0.04 0.01 -0.44 -0.55 8.40 7.47 2aihA4 ALA 34 HA -0.04 0.13 0.43 -0.75 4.34 4.11 2aihA4 ALA 34 HB3 -0.12 -0.02 -0.26 -0.04 1.41 0.97 2aihA4 CYS 35 H 0.01 0.27 -0.59 -0.55 8.50 7.64 2aihA4 CYS 35 HA 0.04 0.10 0.70 -0.75 4.58 4.66 2aihA4 CYS 35 HB2 -0.23 -0.06 -0.40 -0.04 2.97 2.24 2aihA4 CYS 35 HB3 -0.18 0.12 -0.12 -0.04 2.97 2.75 2aihA4 ASP 36 H 0.04 0.07 0.01 -0.55 8.40 7.98 2aihA4 ASP 36 HA -0.02 0.21 0.75 -0.75 4.63 4.82 2aihA4 ASP 36 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 2aihA4 ASP 36 HB3 -0.04 0.03 0.14 -0.04 2.70 2.80 2aihA4 LYS 37 H 0.02 0.12 0.09 -0.55 8.42 8.09 2aihA4 LYS 37 HA -0.00 0.07 0.29 -0.75 4.32 3.91 2aihA4 LYS 37 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 2aihA4 LYS 37 HB3 0.06 -0.13 0.18 -0.04 1.79 1.86 2aihA4 LYS 37 HG2 -0.06 0.02 0.01 -0.04 1.46 1.39 2aihA4 LYS 37 HG3 -0.18 -0.02 -0.06 -0.04 1.46 1.15 2aihA4 LYS 37 HD2 -0.08 0.07 -0.13 -0.04 1.69 1.52 2aihA4 LYS 37 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2aihA4 LYS 37 HE2 -0.11 0.00 -0.02 -0.04 2.99 2.81 2aihA4 LYS 37 HE3 -0.23 -0.01 -0.07 -0.04 2.99 2.63 2aihA4 CYS 38 H 0.04 0.18 0.18 -0.55 8.50 8.36 2aihA4 CYS 38 HA 0.20 0.22 0.73 -0.75 4.58 4.97 2aihA4 CYS 38 HB2 0.20 0.15 0.08 -0.04 2.97 3.36 2aihA4 CYS 38 HB3 0.03 -0.06 0.17 -0.04 2.97 3.07 2aihA4 VAL 39 H 0.03 0.72 0.39 -0.55 8.24 8.84 2aihA4 VAL 39 HA -0.12 0.06 0.78 -0.75 4.13 4.09 2aihA4 VAL 39 HB -0.16 0.07 0.26 -0.04 2.12 2.25 2aihA4 VAL 39 HG13 -0.27 -0.02 0.01 -0.04 0.97 0.65 2aihA4 VAL 39 HG23 -0.77 0.03 -0.06 -0.04 0.95 0.11 2aihA4 CYS 40 H -0.06 0.16 -0.02 -0.55 8.50 8.03 2aihA4 CYS 40 HA -0.03 0.33 0.44 -0.75 4.58 4.57 2aihA4 CYS 40 HB2 -0.04 -0.01 -0.58 -0.04 2.97 2.30 2aihA4 CYS 40 HB3 -0.03 -0.02 -0.02 -0.04 2.97 2.86 2aihA4 ALA 41 H -0.08 0.23 0.02 -0.55 8.40 8.03 2aihA4 ALA 41 HA -0.26 0.09 0.54 -0.75 4.34 3.95 2aihA4 ALA 41 HB3 -0.30 0.02 0.09 -0.04 1.41 1.18 2aihA4 TYR 42 H -1.17 0.15 0.15 -0.55 8.29 6.87 2aihA4 TYR 42 HA -0.01 0.14 0.18 -0.75 4.56 4.11 2aihA4 TYR 42 HB2 -0.01 0.05 0.23 -0.04 3.06 3.29 2aihA4 TYR 42 HB3 -0.01 0.03 0.13 -0.04 2.98 3.09 2aihA4 TYR 42 HD2 -0.01 0.05 0.04 -0.04 7.15 7.19 2aihA4 TYR 42 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 2aihA4 SER 43 H -0.09 0.35 -0.27 -0.55 8.46 7.90 2aihA4 SER 43 HA 0.02 0.04 0.41 -0.75 4.49 4.20 2aihA4 SER 43 HB2 -0.03 0.21 -0.02 -0.04 3.95 4.06 2aihA4 SER 43 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.87 2aihA4 ASN 44 H 0.01 0.18 -0.04 -0.55 8.53 8.13 2aihA4 ASN 44 HA 0.02 0.08 0.70 -0.75 4.76 4.81 2aihA4 ASN 44 HB2 0.02 0.05 -0.29 -0.04 2.88 2.63 2aihA4 ASN 44 HB3 0.01 -0.03 0.08 -0.04 2.79 2.81 2aihA4 ASN 44 HD21 0.02 0.07 0.04 -0.04 7.03 7.12 2aihA4 ASN 44 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 2aihA4 PRO 45 HA 0.01 0.10 0.29 -0.51 4.44 4.33 2aihA4 PRO 45 HB2 0.00 0.09 0.04 -0.04 2.28 2.37 2aihA4 PRO 45 HB3 0.01 -0.03 0.11 -0.04 2.02 2.06 2aihA4 PRO 45 HG2 0.00 0.07 -0.12 -0.04 2.03 1.94 2aihA4 PRO 45 HG3 0.00 -0.03 0.03 -0.04 2.03 1.99 2aihA4 PRO 45 HD2 0.00 0.13 0.50 -0.04 3.68 4.28 2aihA4 PRO 45 HD3 0.01 0.05 0.05 -0.04 3.65 3.71 2aihA4 PRO 46 HA -0.01 0.02 0.41 -0.51 4.44 4.35 2aihA4 PRO 46 HB2 0.00 0.07 -0.16 -0.04 2.28 2.15 2aihA4 PRO 46 HB3 0.03 -0.03 -0.03 -0.04 2.02 1.96 2aihA4 PRO 46 HG2 -0.00 0.12 0.11 -0.04 2.03 2.22 2aihA4 PRO 46 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2aihA4 PRO 46 HD2 0.01 -0.00 0.19 -0.04 3.68 3.83 2aihA4 PRO 46 HD3 0.02 0.19 0.09 -0.04 3.65 3.92 2aihA4 GLN 47 H -0.04 0.36 0.09 -0.55 8.47 8.33 2aihA4 GLN 47 HA -0.00 0.23 0.38 -0.75 4.36 4.21 2aihA4 GLN 47 HB2 -0.02 -0.13 0.18 -0.04 2.15 2.14 2aihA4 GLN 47 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 2aihA4 GLN 47 HG2 -0.02 0.10 -0.09 -0.04 2.40 2.34 2aihA4 GLN 47 HG3 -0.01 -0.08 -0.03 -0.04 2.39 2.23 2aihA4 GLN 47 HE21 -0.00 0.37 -0.52 -0.04 6.97 6.78 2aihA4 GLN 47 HE22 0.00 -0.10 -0.24 -0.04 7.69 7.31 2aihA4 CYS 48 H -0.01 0.82 0.29 -0.55 8.50 9.06 2aihA4 CYS 48 HA -0.00 0.13 0.49 -0.75 4.58 4.45 2aihA4 CYS 48 HB2 -0.06 0.14 -0.27 -0.04 2.97 2.73 2aihA4 CYS 48 HB3 -0.17 -0.08 -0.21 -0.04 2.97 2.47 2aihA4 GLN 49 H 0.11 0.61 0.43 -0.55 8.47 9.08 2aihA4 GLN 49 HA 0.22 0.13 0.71 -0.75 4.36 4.67 2aihA4 GLN 49 HB2 0.12 0.06 -0.23 -0.04 2.15 2.06 2aihA4 GLN 49 HB3 0.20 -0.06 -0.07 -0.04 2.02 2.05 2aihA4 GLN 49 HG2 0.05 0.08 0.01 -0.04 2.40 2.50 2aihA4 GLN 49 HG3 0.07 0.13 -0.15 -0.04 2.39 2.39 2aihA4 GLN 49 HE21 0.04 0.03 -0.24 -0.04 6.97 6.76 2aihA4 GLN 49 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.49 2aihA4 CYS 50 H 0.08 0.26 0.11 -0.55 8.50 8.40 2aihA4 CYS 50 HA 0.16 0.34 0.92 -0.75 4.58 5.25 2aihA4 CYS 50 HB2 -0.44 0.03 -0.06 -0.04 2.97 2.45 2aihA4 CYS 50 HB3 -0.21 0.02 0.17 -0.04 2.97 2.90 2aihA4 TYR 51 H 0.33 0.55 0.27 -0.55 8.29 8.89 2aihA4 TYR 51 HA -0.00 0.06 0.36 -0.75 4.56 4.22 2aihA4 TYR 51 HB2 0.01 0.03 0.15 -0.04 3.06 3.22 2aihA4 TYR 51 HB3 0.01 -0.03 -0.02 -0.04 2.98 2.89 2aihA4 TYR 51 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 2aihA4 TYR 51 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 2aihA4 ASP 52 H 0.13 0.01 -0.44 -0.55 8.40 7.55 2aihA4 ASP 52 HA 0.09 0.07 0.31 -0.75 4.63 4.34 2aihA4 ASP 52 HB2 0.09 -0.10 0.05 -0.04 2.71 2.71 2aihA4 ASP 52 HB3 0.16 -0.08 0.01 -0.04 2.70 2.75 2aihA4 THR 53 H 0.06 0.11 0.15 -0.55 8.28 8.06 2aihA4 THR 53 HA -0.07 0.30 0.75 -0.75 4.39 4.62 2aihA4 THR 53 HB -0.01 0.13 -0.13 -0.04 4.32 4.27 2aihA4 THR 53 HG23 -0.02 0.00 -0.14 -0.04 1.22 1.02 2aihA4 HIS 54 H -0.28 0.36 0.23 -0.55 8.41 8.18 2aihA4 HIS 54 HA 0.01 0.10 0.57 -0.75 4.63 4.56 2aihA4 HIS 54 HB2 -0.00 -0.01 0.00 -0.04 3.26 3.22 2aihA4 HIS 54 HB3 -0.01 0.03 -0.06 -0.04 3.20 3.12 2aihA4 HIS 54 HD2 -0.03 -0.05 -0.46 -0.04 6.97 6.38 2aihA4 HIS 54 HE1 -0.11 0.19 0.13 -0.04 7.75 7.92 2aihA4 LYS 55 H -1.04 0.07 0.16 -0.55 8.42 7.06 2aihA4 LYS 55 HA -0.15 0.09 0.32 -0.75 4.32 3.82 2aihA4 LYS 55 HB2 -0.54 -0.06 0.16 -0.04 1.87 1.39 2aihA4 LYS 55 HB3 -0.45 0.01 0.14 -0.04 1.79 1.45 2aihA4 LYS 55 HG2 -0.48 -0.03 -0.00 -0.04 1.46 0.91 2aihA4 LYS 55 HG3 -0.29 0.14 -0.29 -0.04 1.46 0.98 2aihA4 LYS 55 HD2 -0.20 -0.07 -0.05 -0.04 1.69 1.33 2aihA4 LYS 55 HD3 -0.25 -0.01 0.01 -0.04 1.68 1.39 2aihA4 LYS 55 HE2 -0.28 -0.02 0.03 -0.04 2.99 2.68 2aihA4 LYS 55 HE3 -0.30 -0.06 -0.04 -0.04 2.99 2.55 2aihA4 PHE 56 H -1.13 0.12 0.10 -0.55 8.34 6.88 2aihA4 PHE 56 HA -0.01 0.12 0.66 -0.75 4.62 4.63 2aihA4 PHE 56 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.15 2aihA4 PHE 56 HB3 -0.02 0.07 0.01 -0.04 3.06 3.08 2aihA4 PHE 56 HD2 -0.10 0.15 -0.17 -0.04 7.28 7.12 2aihA4 PHE 56 HE2 -0.47 0.01 -0.05 -0.04 7.38 6.83 2aihA4 PHE 56 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 2aihA4 CYS 57 H 0.19 0.13 0.07 -0.55 8.50 8.34 2aihA4 CYS 57 HA 0.08 0.08 0.58 -0.75 4.58 4.57 2aihA4 CYS 57 HB2 0.05 -0.03 -0.01 -0.04 2.97 2.95 2aihA4 CYS 57 HB3 0.07 0.01 0.02 -0.04 2.97 3.02 2aihA4 TYR 58 H 0.20 0.10 0.09 -0.55 8.29 8.12 2aihA4 TYR 58 HA 0.11 0.10 0.73 -0.75 4.56 4.75 2aihA4 TYR 58 HB2 -0.04 -0.09 -0.07 -0.04 3.06 2.83 2aihA4 TYR 58 HB3 0.02 0.34 -0.01 -0.04 2.98 3.28 2aihA4 TYR 58 HD2 -0.11 0.07 -0.06 -0.04 7.15 7.01 2aihA4 TYR 58 HE2 -0.38 -0.04 0.01 -0.04 6.85 6.40 2aihA4 LYS 59 H 0.19 0.11 0.13 -0.55 8.42 8.30 2aihA4 LYS 59 HA 0.10 0.06 0.57 -0.75 4.32 4.29 2aihA4 LYS 59 HB2 0.17 0.04 0.10 -0.04 1.87 2.13 2aihA4 LYS 59 HB3 0.10 -0.01 0.14 -0.04 1.79 1.97 2aihA4 LYS 59 HG2 0.06 0.01 0.07 -0.04 1.46 1.56 2aihA4 LYS 59 HG3 0.06 -0.02 0.09 -0.04 1.46 1.54 2aihA4 LYS 59 HD2 0.08 0.01 0.04 -0.04 1.69 1.77 2aihA4 LYS 59 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 2aihA4 LYS 59 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2aihA4 LYS 59 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2aihA4 ALA 60 H 0.09 0.07 0.14 -0.55 8.40 8.16 2aihA4 ALA 60 HA 0.07 0.36 0.42 -0.75 4.34 4.44 2aihA4 ALA 60 HB3 0.11 -0.01 0.14 -0.04 1.41 1.62 2aihA4 CYS 61 H 0.07 0.30 0.09 -0.55 8.50 8.41 2aihA4 CYS 61 HA 0.05 0.19 0.72 -0.75 4.58 4.80 2aihA4 CYS 61 HB2 0.04 0.08 -0.02 -0.04 2.97 3.04 2aihA4 CYS 61 HB3 0.05 -0.02 0.13 -0.04 2.97 3.09 2aihA4 HIS 62 H 0.14 0.17 -0.59 -0.55 8.41 7.59 2aihA4 HIS 62 HA 0.01 0.08 0.26 -0.75 4.63 4.23 2aihA4 HIS 62 HB2 0.02 0.02 0.03 -0.04 3.26 3.29 2aihA4 HIS 62 HB3 0.02 0.01 0.09 -0.04 3.20 3.28 2aihA4 HIS 62 HD2 0.02 0.01 0.03 -0.04 6.97 6.99 2aihA4 HIS 62 HE1 0.01 0.00 -0.13 -0.04 7.75 7.58 2aihA4 ASN 63 H 0.06 0.47 -0.08 -0.55 8.53 8.43 2aihA4 ASN 63 HA -0.04 0.10 0.43 -0.75 4.76 4.50 2aihA4 ASN 63 HB2 0.00 0.05 0.00 -0.04 2.88 2.89 2aihA4 ASN 63 HB3 0.01 0.03 0.04 -0.04 2.79 2.82 2aihA4 ASN 63 HD21 0.02 -0.00 0.03 -0.04 7.03 7.03 2aihA4 ASN 63 HD22 0.02 -0.01 0.10 -0.04 7.74 7.81 2aihA4 SER 64 H 0.05 0.04 0.02 -0.55 8.46 8.02 2aihA4 SER 64 HA 0.00 0.27 0.29 -0.75 4.49 4.31 2aihA4 SER 64 HB2 0.04 -0.04 0.06 -0.04 3.95 3.97 2aihA4 SER 64 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 2aihA4 GLU 65 H 0.14 0.01 -0.04 -0.55 8.60 8.16 2aihA4 GLU 65 HA 0.07 0.07 0.25 -0.75 4.29 3.94 2aihA4 GLU 65 HB2 0.11 -0.02 0.08 -0.04 2.09 2.22 2aihA4 GLU 65 HB3 0.40 -0.04 0.05 -0.04 1.99 2.36 2aihA4 GLU 65 HG2 0.21 0.04 -0.19 -0.04 2.34 2.35 2aihA4 GLU 65 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 2aihA4 ILE 66 H -0.06 0.09 -0.38 -0.55 8.25 7.34 2aihA4 ILE 66 HA 0.03 0.08 0.67 -0.75 4.18 4.22 2aihA4 ILE 66 HB -0.13 0.04 0.08 -0.04 1.89 1.83 2aihA4 ILE 66 HG12 0.04 -0.01 -0.01 -0.04 1.49 1.47 2aihA4 ILE 66 HG13 -0.06 -0.09 -0.07 -0.04 1.21 0.95 2aihA4 ILE 66 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2aihA4 ILE 66 HD13 -0.20 0.01 0.01 -0.04 0.88 0.66 2aihA4 GLU 67 H -0.04 0.42 -0.09 -0.55 8.60 8.34 2aihA4 GLU 67 HA -0.00 0.18 0.43 -0.75 4.29 4.14 2aihA4 GLU 67 HB2 -0.02 -0.03 -0.00 -0.04 2.09 1.99 2aihA4 GLU 67 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 2aihA4 GLU 67 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 2aihA4 GLU 67 HG3 -0.01 -0.02 -0.33 -0.04 2.34 1.94