============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 -3.195 16.071 2.400 -99.200 -91.000 PHE 5 1.000 -3.286 8.435 1.639 -99.200 -91.000 HIS 12 0.900 5.360 -2.136 -11.405 -99.200 -91.000 PHE 15 1.000 5.878 -1.034 -4.699 -99.200 -91.000 PHE 17 1.000 -2.519 -9.697 -7.479 -99.200 -91.000 HIS 18 0.900 -3.601 -9.524 -0.301 -99.200 -91.000 PHE 23 1.000 2.571 9.037 -4.523 -99.200 -91.000 HIS 35 0.900 -7.684 -3.763 2.574 -99.200 -91.000 TYR 38 0.840 -1.719 -9.795 3.816 -99.200 -91.000 HIS 45 0.900 0.557 -16.792 -2.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yufA12 VAL 1 H 0.01 0.00 0.03 -0.55 8.24 7.73 1yufA12 VAL 1 HA 0.01 0.01 0.19 -0.75 4.13 3.59 1yufA12 VAL 1 HB 0.01 0.03 0.06 -0.04 2.12 2.17 1yufA12 VAL 1 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 1yufA12 VAL 1 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1yufA12 VAL 2 H 0.02 0.10 0.09 -0.55 8.24 7.90 1yufA12 VAL 2 HA 0.04 0.14 0.46 -0.75 4.13 4.01 1yufA12 VAL 2 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1yufA12 VAL 2 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 1yufA12 VAL 2 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1yufA12 SER 3 H 0.03 0.02 -0.12 -0.55 8.46 7.84 1yufA12 SER 3 HA 0.06 -0.11 0.30 -0.75 4.49 3.98 1yufA12 SER 3 HB2 0.05 0.09 -0.09 -0.04 3.95 3.96 1yufA12 SER 3 HB3 0.03 -0.00 0.03 -0.04 3.93 3.95 1yufA12 HIS 4 H 0.16 -0.17 0.20 -0.55 8.41 8.05 1yufA12 HIS 4 HA 0.02 0.25 0.96 -0.75 4.63 5.11 1yufA12 HIS 4 HB2 0.01 0.20 -0.03 -0.04 3.26 3.40 1yufA12 HIS 4 HB3 0.02 -0.26 0.18 -0.04 3.20 3.09 1yufA12 HIS 4 HD2 -0.01 0.03 0.00 -0.04 6.97 6.95 1yufA12 HIS 4 HE1 -0.08 -0.04 -0.05 -0.04 7.75 7.53 1yufA12 PHE 5 H 0.25 -0.15 0.19 -0.55 8.34 8.08 1yufA12 PHE 5 HA 0.08 -0.20 0.65 -0.75 4.62 4.40 1yufA12 PHE 5 HB2 0.01 -0.09 -0.27 -0.04 3.15 2.76 1yufA12 PHE 5 HB3 0.03 0.11 -0.66 -0.04 3.06 2.50 1yufA12 PHE 5 HD2 0.05 0.11 -0.09 -0.04 7.28 7.31 1yufA12 PHE 5 HE2 0.02 0.12 -0.10 -0.04 7.38 7.38 1yufA12 PHE 5 HZ 0.01 0.07 0.01 -0.04 7.32 7.36 1yufA12 ASN 6 H 0.38 0.40 0.35 -0.55 8.53 9.11 1yufA12 ASN 6 HA -0.43 0.18 0.81 -0.75 4.76 4.56 1yufA12 ASN 6 HB2 0.05 -0.06 0.04 -0.04 2.88 2.87 1yufA12 ASN 6 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 1yufA12 ASN 6 HD21 -0.91 0.05 -0.18 -0.04 7.03 5.95 1yufA12 ASN 6 HD22 -0.12 -0.08 -0.13 -0.04 7.74 7.37 1yufA12 ASP 7 H -0.10 0.11 0.14 -0.55 8.40 8.01 1yufA12 ASP 7 HA 0.07 0.06 0.35 -0.75 4.63 4.35 1yufA12 ASP 7 HB2 0.02 0.10 -0.01 -0.04 2.71 2.78 1yufA12 ASP 7 HB3 0.01 -0.00 0.15 -0.04 2.70 2.81 1yufA12 CYS 8 H 0.03 0.23 0.14 -0.55 8.50 8.35 1yufA12 CYS 8 HA 0.02 0.08 0.44 -0.75 4.58 4.37 1yufA12 CYS 8 HB2 0.00 0.07 -0.12 -0.04 2.97 2.89 1yufA12 CYS 8 HB3 0.13 -0.07 -0.03 -0.04 2.97 2.96 1yufA12 PRO 9 HA -0.10 0.12 0.48 -0.51 4.44 4.43 1yufA12 PRO 9 HB2 -0.11 0.05 -0.04 -0.04 2.28 2.13 1yufA12 PRO 9 HB3 -0.17 0.05 0.07 -0.04 2.02 1.93 1yufA12 PRO 9 HG2 -0.19 0.03 -0.09 -0.04 2.03 1.74 1yufA12 PRO 9 HG3 -0.49 0.09 -0.01 -0.04 2.03 1.58 1yufA12 PRO 9 HD2 -0.11 0.03 0.05 -0.04 3.68 3.62 1yufA12 PRO 9 HD3 -0.45 0.16 0.10 -0.04 3.65 3.42 1yufA12 ASP 10 H -0.07 0.01 0.10 -0.55 8.40 7.89 1yufA12 ASP 10 HA -0.09 0.21 0.85 -0.75 4.63 4.84 1yufA12 ASP 10 HB2 -0.06 0.08 -0.11 -0.04 2.71 2.58 1yufA12 ASP 10 HB3 -0.05 -0.05 0.08 -0.04 2.70 2.64 1yufA12 SER 11 H -0.04 0.03 0.13 -0.55 8.46 8.04 1yufA12 SER 11 HA -0.01 0.05 0.43 -0.75 4.49 4.21 1yufA12 SER 11 HB2 -0.00 0.00 0.15 -0.04 3.95 4.07 1yufA12 SER 11 HB3 -0.00 -0.02 0.24 -0.04 3.93 4.11 1yufA12 HIS 12 H -0.08 0.36 0.39 -0.55 8.41 8.54 1yufA12 HIS 12 HA 0.10 -0.09 0.39 -0.75 4.63 4.28 1yufA12 HIS 12 HB2 0.04 0.10 -0.35 -0.04 3.26 3.01 1yufA12 HIS 12 HB3 0.10 0.05 -0.00 -0.04 3.20 3.29 1yufA12 HIS 12 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.87 1yufA12 HIS 12 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1yufA12 THR 13 H 0.08 0.05 -0.08 -0.55 8.28 7.78 1yufA12 THR 13 HA 0.04 0.12 0.31 -0.75 4.39 4.10 1yufA12 THR 13 HB -0.04 0.22 0.22 -0.04 4.32 4.67 1yufA12 THR 13 HG23 -0.11 -0.01 -0.75 -0.04 1.22 0.31 1yufA12 GLN 14 H -0.37 0.15 -0.05 -0.55 8.47 7.64 1yufA12 GLN 14 HA -0.96 0.27 0.72 -0.75 4.36 3.64 1yufA12 GLN 14 HB2 -0.24 -0.01 -0.08 -0.04 2.15 1.78 1yufA12 GLN 14 HB3 -0.21 -0.08 -0.16 -0.04 2.02 1.53 1yufA12 GLN 14 HG2 -0.22 -0.00 -0.28 -0.04 2.40 1.86 1yufA12 GLN 14 HG3 -0.14 0.01 -0.21 -0.04 2.39 2.01 1yufA12 GLN 14 HE21 -0.13 -0.07 -0.07 -0.04 6.97 6.66 1yufA12 GLN 14 HE22 -0.10 0.69 -0.27 -0.04 7.69 7.97 1yufA12 PHE 15 H -0.40 -0.14 -0.07 -0.55 8.34 7.18 1yufA12 PHE 15 HA -0.11 -0.04 0.35 -0.75 4.62 4.07 1yufA12 PHE 15 HB2 -0.01 0.09 0.09 -0.04 3.15 3.28 1yufA12 PHE 15 HB3 -0.06 -0.03 0.01 -0.04 3.06 2.94 1yufA12 PHE 15 HD2 0.04 -0.00 -0.09 -0.04 7.28 7.18 1yufA12 PHE 15 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 1yufA12 PHE 15 HZ 0.04 -0.00 0.03 -0.04 7.32 7.35 1yufA12 CYS 16 H -0.05 0.18 0.01 -0.55 8.50 8.09 1yufA12 CYS 16 HA 0.08 0.35 0.57 -0.75 4.58 4.83 1yufA12 CYS 16 HB2 -0.00 -0.13 -0.24 -0.04 2.97 2.56 1yufA12 CYS 16 HB3 0.02 0.17 -0.06 -0.04 2.97 3.05 1yufA12 PHE 17 H 0.11 0.48 0.13 -0.55 8.34 8.50 1yufA12 PHE 17 HA -0.06 0.09 0.73 -0.75 4.62 4.62 1yufA12 PHE 17 HB2 -0.19 -0.08 0.13 -0.04 3.15 2.97 1yufA12 PHE 17 HB3 -0.39 0.07 0.16 -0.04 3.06 2.85 1yufA12 PHE 17 HD2 -0.08 -0.01 0.06 -0.04 7.28 7.21 1yufA12 PHE 17 HE2 -0.03 -0.02 0.02 -0.04 7.38 7.31 1yufA12 PHE 17 HZ -0.02 -0.02 0.02 -0.04 7.32 7.26 1yufA12 HIS 18 H 0.15 0.03 -0.18 -0.55 8.41 7.87 1yufA12 HIS 18 HA 0.07 0.07 0.39 -0.75 4.63 4.40 1yufA12 HIS 18 HB2 0.03 0.02 0.06 -0.04 3.26 3.33 1yufA12 HIS 18 HB3 0.10 0.21 0.00 -0.04 3.20 3.47 1yufA12 HIS 18 HD2 0.07 0.06 -0.21 -0.04 6.97 6.84 1yufA12 HIS 18 HE1 0.14 -0.26 -0.20 -0.04 7.75 7.38 1yufA12 GLY 19 H 0.03 0.35 -0.00 -0.55 8.43 8.26 1yufA12 GLY 19 HA2 -0.30 0.11 0.32 -0.51 4.01 3.63 1yufA12 GLY 19 HA3 -0.13 -0.00 0.02 -0.51 4.01 3.39 1yufA12 THR 20 H -0.45 0.88 0.06 -0.55 8.28 8.22 1yufA12 THR 20 HA -0.23 0.03 0.55 -0.75 4.39 3.99 1yufA12 THR 20 HB -0.15 -0.06 0.04 -0.04 4.32 4.11 1yufA12 THR 20 HG23 -0.08 0.00 0.00 -0.04 1.22 1.11 1yufA12 CYS 21 H -0.07 0.16 0.17 -0.55 8.50 8.20 1yufA12 CYS 21 HA -0.12 0.01 0.48 -0.75 4.58 4.19 1yufA12 CYS 21 HB2 -0.05 -0.04 -0.08 -0.04 2.97 2.76 1yufA12 CYS 21 HB3 -0.06 0.06 -0.00 -0.04 2.97 2.92 1yufA12 ARG 22 H -0.19 0.12 -0.11 -0.55 8.46 7.72 1yufA12 ARG 22 HA -0.83 0.13 0.65 -0.75 4.34 3.54 1yufA12 ARG 22 HB2 -0.57 0.13 0.23 -0.04 1.90 1.64 1yufA12 ARG 22 HB3 -1.69 -0.04 0.01 -0.04 1.80 0.04 1yufA12 ARG 22 HG2 -0.28 0.19 -0.78 -0.04 1.67 0.75 1yufA12 ARG 22 HG3 -0.26 0.01 -0.18 -0.04 1.67 1.20 1yufA12 ARG 22 HD2 -0.18 -0.05 -0.05 -0.04 3.22 2.89 1yufA12 ARG 22 HD3 -0.28 -0.00 -0.06 -0.04 3.22 2.83 1yufA12 PHE 23 H 0.21 0.49 0.08 -0.55 8.34 8.57 1yufA12 PHE 23 HA -0.09 0.20 0.90 -0.75 4.62 4.88 1yufA12 PHE 23 HB2 -0.01 -0.09 0.05 -0.04 3.15 3.06 1yufA12 PHE 23 HB3 0.12 0.26 0.20 -0.04 3.06 3.59 1yufA12 PHE 23 HD2 0.01 -0.07 -0.17 -0.04 7.28 7.01 1yufA12 PHE 23 HE2 0.00 0.05 -0.17 -0.04 7.38 7.22 1yufA12 PHE 23 HZ 0.01 0.11 -0.12 -0.04 7.32 7.27 1yufA12 LEU 24 H -0.30 0.60 0.16 -0.55 8.37 8.28 1yufA12 LEU 24 HA 0.13 -0.03 0.57 -0.75 4.35 4.26 1yufA12 LEU 24 HB2 -0.16 -0.05 0.21 -0.04 1.64 1.60 1yufA12 LEU 24 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.61 1yufA12 LEU 24 HG -0.17 0.07 0.00 -0.04 1.64 1.51 1yufA12 LEU 24 HD13 -0.14 0.03 -0.02 -0.04 0.93 0.75 1yufA12 LEU 24 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.77 1yufA12 VAL 25 H 0.20 0.47 0.48 -0.55 8.24 8.84 1yufA12 VAL 25 HA 0.16 0.09 0.32 -0.75 4.13 3.94 1yufA12 VAL 25 HB 0.23 0.06 0.26 -0.04 2.12 2.63 1yufA12 VAL 25 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1yufA12 VAL 25 HG23 0.20 0.03 0.04 -0.04 0.95 1.18 1yufA12 GLN 26 H 0.03 -0.10 -0.28 -0.55 8.47 7.57 1yufA12 GLN 26 HA -0.01 0.10 0.35 -0.75 4.36 4.05 1yufA12 GLN 26 HB2 0.02 -0.08 -0.02 -0.04 2.15 2.03 1yufA12 GLN 26 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 1yufA12 GLN 26 HG2 0.02 -0.10 0.11 -0.04 2.40 2.39 1yufA12 GLN 26 HG3 0.12 -0.32 0.18 -0.04 2.39 2.33 1yufA12 GLN 26 HE21 -0.16 -0.10 0.02 -0.04 6.97 6.70 1yufA12 GLN 26 HE22 0.07 0.08 0.03 -0.04 7.69 7.82 1yufA12 GLU 27 H -0.09 0.39 -0.20 -0.55 8.60 8.15 1yufA12 GLU 27 HA -0.04 0.23 0.91 -0.75 4.29 4.63 1yufA12 GLU 27 HB2 -0.07 -0.11 0.05 -0.04 2.09 1.91 1yufA12 GLU 27 HB3 -0.09 0.01 0.07 -0.04 1.99 1.94 1yufA12 GLU 27 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 1yufA12 GLU 27 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1yufA12 ASP 28 H -0.15 0.24 -0.30 -0.55 8.40 7.64 1yufA12 ASP 28 HA -0.47 -0.10 0.14 -0.75 4.63 3.43 1yufA12 ASP 28 HB2 0.03 0.04 -0.16 -0.04 2.71 2.59 1yufA12 ASP 28 HB3 0.03 0.05 0.12 -0.04 2.70 2.86 1yufA12 LYS 29 H -0.58 0.09 -0.45 -0.55 8.42 6.92 1yufA12 LYS 29 HA -0.15 0.27 0.95 -0.75 4.32 4.64 1yufA12 LYS 29 HB2 -0.17 -0.16 -0.03 -0.04 1.87 1.48 1yufA12 LYS 29 HB3 -0.10 0.05 -0.05 -0.04 1.79 1.65 1yufA12 LYS 29 HG2 -0.07 0.16 -0.11 -0.04 1.46 1.40 1yufA12 LYS 29 HG3 -0.08 0.06 -0.04 -0.04 1.46 1.36 1yufA12 LYS 29 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1yufA12 LYS 29 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1yufA12 LYS 29 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1yufA12 LYS 29 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1yufA12 PRO 30 HA 0.04 -0.04 0.46 -0.51 4.44 4.39 1yufA12 PRO 30 HB2 -0.29 0.09 -0.32 -0.04 2.28 1.73 1yufA12 PRO 30 HB3 0.04 -0.16 -0.31 -0.04 2.02 1.55 1yufA12 PRO 30 HG2 0.09 0.08 0.14 -0.04 2.03 2.29 1yufA12 PRO 30 HG3 0.11 -0.01 0.06 -0.04 2.03 2.15 1yufA12 PRO 30 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1yufA12 PRO 30 HD3 0.07 0.23 0.19 -0.04 3.65 4.10 1yufA12 ALA 31 H -0.12 0.18 0.02 -0.55 8.40 7.94 1yufA12 ALA 31 HA -0.08 0.09 0.59 -0.75 4.34 4.17 1yufA12 ALA 31 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 1yufA12 CYS 32 H -0.10 0.28 0.09 -0.55 8.50 8.22 1yufA12 CYS 32 HA -0.16 0.19 1.12 -0.75 4.58 4.98 1yufA12 CYS 32 HB2 -0.12 0.09 -0.64 -0.04 2.97 2.26 1yufA12 CYS 32 HB3 -0.14 -0.21 -0.14 -0.04 2.97 2.44 1yufA12 VAL 33 H -0.14 0.40 0.17 -0.55 8.24 8.12 1yufA12 VAL 33 HA -0.05 0.02 0.60 -0.75 4.13 3.95 1yufA12 VAL 33 HB -0.10 -0.03 0.20 -0.04 2.12 2.15 1yufA12 VAL 33 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 1yufA12 VAL 33 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.80 1yufA12 CYS 34 H -0.01 0.14 0.18 -0.55 8.50 8.27 1yufA12 CYS 34 HA -0.11 0.04 0.25 -0.75 4.58 4.01 1yufA12 CYS 34 HB2 0.12 -0.03 0.06 -0.04 2.97 3.07 1yufA12 CYS 34 HB3 -0.07 0.02 -0.12 -0.04 2.97 2.76 1yufA12 HIS 35 H -0.37 0.52 0.32 -0.55 8.41 8.34 1yufA12 HIS 35 HA -0.10 0.12 0.94 -0.75 4.63 4.83 1yufA12 HIS 35 HB2 -0.18 0.10 -0.50 -0.04 3.26 2.65 1yufA12 HIS 35 HB3 -0.19 0.09 -0.02 -0.04 3.20 3.04 1yufA12 HIS 35 HD2 -0.03 0.02 0.05 -0.04 6.97 6.96 1yufA12 HIS 35 HE1 -0.00 -0.01 -0.12 -0.04 7.75 7.58 1yufA12 SER 36 H 0.11 0.16 0.02 -0.55 8.46 8.21 1yufA12 SER 36 HA 0.31 -0.04 0.24 -0.75 4.49 4.25 1yufA12 SER 36 HB2 0.09 -0.04 0.09 -0.04 3.95 4.05 1yufA12 SER 36 HB3 0.10 0.03 0.10 -0.04 3.93 4.11 1yufA12 GLY 37 H 0.15 0.01 0.19 -0.55 8.43 8.23 1yufA12 GLY 37 HA2 0.05 -0.02 0.33 -0.51 4.01 3.85 1yufA12 GLY 37 HA3 0.04 0.18 0.75 -0.51 4.01 4.48 1yufA12 TYR 38 H 0.14 0.02 0.13 -0.55 8.29 8.02 1yufA12 TYR 38 HA 0.00 0.09 0.68 -0.75 4.56 4.58 1yufA12 TYR 38 HB2 0.08 0.04 0.22 -0.04 3.06 3.36 1yufA12 TYR 38 HB3 -0.35 0.25 -0.35 -0.04 2.98 2.49 1yufA12 TYR 38 HD2 0.13 -0.02 -0.12 -0.04 7.15 7.09 1yufA12 TYR 38 HE2 0.08 -0.16 -0.23 -0.04 6.85 6.50 1yufA12 VAL 39 H 0.24 0.77 0.36 -0.55 8.24 9.07 1yufA12 VAL 39 HA -0.21 0.19 0.90 -0.75 4.13 4.26 1yufA12 VAL 39 HB 0.17 0.05 0.09 -0.04 2.12 2.38 1yufA12 VAL 39 HG13 0.02 0.02 -0.02 -0.04 0.97 0.94 1yufA12 VAL 39 HG23 0.05 -0.01 -0.40 -0.04 0.95 0.55 1yufA12 GLY 40 H 0.06 0.11 0.14 -0.55 8.43 8.19 1yufA12 GLY 40 HA2 0.11 0.17 0.45 -0.51 4.01 4.23 1yufA12 GLY 40 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 1yufA12 ALA 41 H 0.06 0.25 0.11 -0.55 8.40 8.28 1yufA12 ALA 41 HA 0.04 0.11 0.43 -0.75 4.34 4.17 1yufA12 ALA 41 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 1yufA12 ARG 42 H 0.11 0.14 0.34 -0.55 8.46 8.49 1yufA12 ARG 42 HA 0.12 0.29 0.78 -0.75 4.34 4.77 1yufA12 ARG 42 HB2 0.06 -0.08 -0.04 -0.04 1.90 1.80 1yufA12 ARG 42 HB3 0.10 0.10 0.09 -0.04 1.80 2.05 1yufA12 ARG 42 HG2 0.00 0.02 -0.05 -0.04 1.67 1.60 1yufA12 ARG 42 HG3 0.04 0.23 -0.13 -0.04 1.67 1.77 1yufA12 ARG 42 HD2 0.01 -0.22 -0.24 -0.04 3.22 2.73 1yufA12 ARG 42 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.10 1yufA12 CYS 43 H 0.29 0.28 -0.02 -0.55 8.50 8.50 1yufA12 CYS 43 HA 0.61 0.07 0.27 -0.75 4.58 4.78 1yufA12 CYS 43 HB2 0.14 0.23 -0.43 -0.04 2.97 2.87 1yufA12 CYS 43 HB3 0.20 -0.27 0.27 -0.04 2.97 3.13 1yufA12 GLU 44 H 0.12 -0.03 0.19 -0.55 8.60 8.33 1yufA12 GLU 44 HA -0.31 0.25 0.95 -0.75 4.29 4.42 1yufA12 GLU 44 HB2 -0.30 0.07 0.03 -0.04 2.09 1.85 1yufA12 GLU 44 HB3 0.00 -0.01 -0.15 -0.04 1.99 1.79 1yufA12 GLU 44 HG2 -0.16 -0.14 0.10 -0.04 2.34 2.11 1yufA12 GLU 44 HG3 -0.44 0.06 -0.32 -0.04 2.34 1.60 1yufA12 HIS 45 H 0.18 -0.07 0.24 -0.55 8.41 8.22 1yufA12 HIS 45 HA -0.00 0.30 0.91 -0.75 4.63 5.08 1yufA12 HIS 45 HB2 0.05 -0.09 0.14 -0.04 3.26 3.32 1yufA12 HIS 45 HB3 0.04 0.01 -0.04 -0.04 3.20 3.17 1yufA12 HIS 45 HD2 -0.11 0.18 -0.08 -0.04 6.97 6.91 1yufA12 HIS 45 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 1yufA12 ALA 46 H 0.13 0.32 0.10 -0.55 8.40 8.40 1yufA12 ALA 46 HA 0.26 -0.26 0.92 -0.75 4.34 4.51 1yufA12 ALA 46 HB3 0.26 0.10 0.05 -0.04 1.41 1.78 1yufA12 ASP 47 H 0.03 0.08 -0.30 -0.55 8.40 7.66 1yufA12 ASP 47 HA -0.02 0.01 0.29 -0.75 4.63 4.15 1yufA12 ASP 47 HB2 -0.03 0.07 0.04 -0.04 2.71 2.75 1yufA12 ASP 47 HB3 -0.01 0.10 -0.06 -0.04 2.70 2.68 1yufA12 LEU 48 H -0.02 -0.02 0.17 -0.55 8.37 7.96 1yufA12 LEU 48 HA 0.00 0.30 0.88 -0.75 4.35 4.78 1yufA12 LEU 48 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 1yufA12 LEU 48 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1yufA12 LEU 48 HG -0.02 -0.00 -0.07 -0.04 1.64 1.50 1yufA12 LEU 48 HD13 -0.02 -0.05 -0.40 -0.04 0.93 0.42 1yufA12 LEU 48 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 1yufA12 LEU 49 H -0.01 -0.12 0.04 -0.55 8.37 7.73 1yufA12 LEU 49 HA -0.01 -0.02 0.34 -0.75 4.35 3.90 1yufA12 LEU 49 HB2 -0.00 0.11 -0.51 -0.04 1.64 1.20 1yufA12 LEU 49 HB3 -0.01 0.03 0.26 -0.04 1.64 1.89 1yufA12 LEU 49 HG -0.01 -0.05 -0.03 -0.04 1.64 1.51 1yufA12 LEU 49 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 1yufA12 LEU 49 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1yufA12 ALA 50 H -0.01 0.13 0.01 -0.55 8.40 7.97 1yufA12 ALA 50 HA -0.01 0.33 0.72 -0.75 4.34 4.63 1yufA12 ALA 50 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34