============================================================================= 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 -0.981 16.851 0.176 -99.200 -91.000 PHE 5 1.000 -1.832 10.405 4.647 -99.200 -91.000 HIS 12 0.900 -5.642 -2.647 -9.157 -99.200 -91.000 PHE 15 1.000 4.780 0.243 -3.594 -99.200 -91.000 PHE 17 1.000 -2.739 -8.150 -7.904 -99.200 -91.000 HIS 18 0.900 -3.920 -9.347 -0.183 -99.200 -91.000 PHE 23 1.000 2.600 8.387 -4.688 -99.200 -91.000 HIS 35 0.900 -7.585 -4.034 3.547 -99.200 -91.000 TYR 38 0.840 -1.908 -10.015 3.854 -99.200 -91.000 HIS 45 0.900 -0.198 -15.077 -4.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yufA3 VAL 1 H -0.04 0.00 0.07 -0.55 8.24 7.72 1yufA3 VAL 1 HA -0.02 -0.05 0.15 -0.75 4.13 3.46 1yufA3 VAL 1 HB -0.06 0.07 -0.08 -0.04 2.12 2.01 1yufA3 VAL 1 HG13 -0.04 -0.03 0.11 -0.04 0.97 0.97 1yufA3 VAL 1 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 1yufA3 VAL 2 H -0.02 -0.01 0.13 -0.55 8.24 7.79 1yufA3 VAL 2 HA 0.02 0.28 0.90 -0.75 4.13 4.56 1yufA3 VAL 2 HB 0.07 -0.03 0.08 -0.04 2.12 2.19 1yufA3 VAL 2 HG13 0.12 -0.00 0.00 -0.04 0.97 1.05 1yufA3 VAL 2 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1yufA3 SER 3 H -0.08 -0.05 0.10 -0.55 8.46 7.89 1yufA3 SER 3 HA -0.82 0.02 0.39 -0.75 4.49 3.33 1yufA3 SER 3 HB2 -0.23 -0.03 0.18 -0.04 3.95 3.83 1yufA3 SER 3 HB3 -0.55 0.07 0.07 -0.04 3.93 3.48 1yufA3 HIS 4 H 0.12 0.17 0.33 -0.55 8.41 8.49 1yufA3 HIS 4 HA -0.08 0.21 0.83 -0.75 4.63 4.83 1yufA3 HIS 4 HB2 0.05 0.19 0.06 -0.04 3.26 3.53 1yufA3 HIS 4 HB3 0.17 -0.08 0.14 -0.04 3.20 3.39 1yufA3 HIS 4 HD2 -0.03 0.03 0.10 -0.04 6.97 7.02 1yufA3 HIS 4 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 1yufA3 PHE 5 H -0.88 0.09 -0.29 -0.55 8.34 6.71 1yufA3 PHE 5 HA -0.03 0.36 1.05 -0.75 4.62 5.24 1yufA3 PHE 5 HB2 0.03 -0.00 -0.03 -0.04 3.15 3.11 1yufA3 PHE 5 HB3 0.03 -0.04 -0.46 -0.04 3.06 2.55 1yufA3 PHE 5 HD2 0.04 0.02 -0.02 -0.04 7.28 7.27 1yufA3 PHE 5 HE2 0.04 0.08 0.00 -0.04 7.38 7.46 1yufA3 PHE 5 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1yufA3 ASN 6 H 0.01 0.12 0.03 -0.55 8.53 8.14 1yufA3 ASN 6 HA -0.01 0.22 0.88 -0.75 4.76 5.09 1yufA3 ASN 6 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.93 1yufA3 ASN 6 HB3 -0.00 -0.03 0.12 -0.04 2.79 2.83 1yufA3 ASN 6 HD21 -0.09 -0.02 -0.20 -0.04 7.03 6.68 1yufA3 ASN 6 HD22 -0.07 0.02 -0.03 -0.04 7.74 7.62 1yufA3 ASP 7 H 0.01 0.03 0.14 -0.55 8.40 8.02 1yufA3 ASP 7 HA 0.04 0.10 0.30 -0.75 4.63 4.32 1yufA3 ASP 7 HB2 0.04 0.01 -0.04 -0.04 2.71 2.68 1yufA3 ASP 7 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 1yufA3 CYS 8 H 0.13 0.18 -0.02 -0.55 8.50 8.24 1yufA3 CYS 8 HA 0.14 -0.01 0.19 -0.75 4.58 4.13 1yufA3 CYS 8 HB2 0.02 -0.02 -0.03 -0.04 2.97 2.90 1yufA3 CYS 8 HB3 0.03 0.19 -0.53 -0.04 2.97 2.62 1yufA3 PRO 9 HA 0.00 0.03 0.58 -0.51 4.44 4.55 1yufA3 PRO 9 HB2 0.06 -0.03 0.05 -0.04 2.28 2.31 1yufA3 PRO 9 HB3 0.06 0.11 0.06 -0.04 2.02 2.21 1yufA3 PRO 9 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1yufA3 PRO 9 HG3 0.02 0.13 0.03 -0.04 2.03 2.17 1yufA3 PRO 9 HD2 0.04 -0.08 0.14 -0.04 3.68 3.74 1yufA3 PRO 9 HD3 0.02 0.24 -0.10 -0.04 3.65 3.78 1yufA3 ASP 10 H 0.02 0.11 0.14 -0.55 8.40 8.12 1yufA3 ASP 10 HA -0.00 0.26 0.85 -0.75 4.63 4.98 1yufA3 ASP 10 HB2 0.04 -0.07 0.12 -0.04 2.71 2.76 1yufA3 ASP 10 HB3 0.02 0.06 0.19 -0.04 2.70 2.93 1yufA3 SER 11 H -0.15 0.14 -0.42 -0.55 8.46 7.48 1yufA3 SER 11 HA -0.63 0.04 0.24 -0.75 4.49 3.39 1yufA3 SER 11 HB2 -0.22 -0.01 0.13 -0.04 3.95 3.81 1yufA3 SER 11 HB3 -0.13 -0.06 -0.37 -0.04 3.93 3.33 1yufA3 HIS 12 H -0.09 -0.17 -0.15 -0.55 8.41 7.46 1yufA3 HIS 12 HA 0.08 -0.11 0.38 -0.75 4.63 4.23 1yufA3 HIS 12 HB2 -0.12 0.08 0.15 -0.04 3.26 3.32 1yufA3 HIS 12 HB3 -0.12 0.15 0.14 -0.04 3.20 3.32 1yufA3 HIS 12 HD2 -0.17 0.06 -0.05 -0.04 6.97 6.76 1yufA3 HIS 12 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.59 1yufA3 THR 13 H 0.17 -0.15 0.04 -0.55 8.28 7.79 1yufA3 THR 13 HA 0.13 0.33 0.87 -0.75 4.39 4.96 1yufA3 THR 13 HB 0.06 0.07 0.00 -0.04 4.32 4.41 1yufA3 THR 13 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.05 1yufA3 GLN 14 H 0.14 -0.06 0.10 -0.55 8.47 8.11 1yufA3 GLN 14 HA 0.02 0.11 0.28 -0.75 4.36 4.02 1yufA3 GLN 14 HB2 -0.02 -0.03 -0.18 -0.04 2.15 1.88 1yufA3 GLN 14 HB3 -0.07 0.00 0.17 -0.04 2.02 2.08 1yufA3 GLN 14 HG2 -0.05 0.04 0.27 -0.04 2.40 2.61 1yufA3 GLN 14 HG3 -0.01 0.09 -0.09 -0.04 2.39 2.34 1yufA3 GLN 14 HE21 -0.10 -0.05 -0.01 -0.04 6.97 6.77 1yufA3 GLN 14 HE22 -0.10 0.00 -0.00 -0.04 7.69 7.55 1yufA3 PHE 15 H 0.23 -0.12 0.13 -0.55 8.34 8.02 1yufA3 PHE 15 HA -0.02 0.30 0.98 -0.75 4.62 5.12 1yufA3 PHE 15 HB2 -0.01 -0.14 0.02 -0.04 3.15 2.98 1yufA3 PHE 15 HB3 -0.02 0.02 -0.02 -0.04 3.06 3.01 1yufA3 PHE 15 HD2 -0.06 -0.00 0.05 -0.04 7.28 7.23 1yufA3 PHE 15 HE2 -0.09 0.01 0.04 -0.04 7.38 7.29 1yufA3 PHE 15 HZ -0.10 0.20 0.08 -0.04 7.32 7.46 1yufA3 CYS 16 H 0.23 -0.05 0.09 -0.55 8.50 8.23 1yufA3 CYS 16 HA 0.05 0.32 0.46 -0.75 4.58 4.65 1yufA3 CYS 16 HB2 -0.04 -0.00 -0.18 -0.04 2.97 2.71 1yufA3 CYS 16 HB3 -0.01 0.25 -0.04 -0.04 2.97 3.12 1yufA3 PHE 17 H 0.07 0.34 0.03 -0.55 8.34 8.22 1yufA3 PHE 17 HA -0.03 0.18 0.92 -0.75 4.62 4.94 1yufA3 PHE 17 HB2 0.05 -0.16 -0.04 -0.04 3.15 2.96 1yufA3 PHE 17 HB3 0.13 0.15 0.04 -0.04 3.06 3.34 1yufA3 PHE 17 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.14 1yufA3 PHE 17 HE2 0.08 0.07 -0.09 -0.04 7.38 7.39 1yufA3 PHE 17 HZ 0.07 0.03 -0.01 -0.04 7.32 7.37 1yufA3 HIS 18 H -0.19 0.22 0.12 -0.55 8.41 8.02 1yufA3 HIS 18 HA -0.17 0.12 0.52 -0.75 4.63 4.35 1yufA3 HIS 18 HB2 -0.07 0.00 0.07 -0.04 3.26 3.22 1yufA3 HIS 18 HB3 -0.02 0.12 -0.27 -0.04 3.20 2.98 1yufA3 HIS 18 HD2 -0.15 -0.01 0.04 -0.04 6.97 6.81 1yufA3 HIS 18 HE1 -0.02 -0.18 -0.55 -0.04 7.75 6.95 1yufA3 GLY 19 H -0.23 0.28 0.03 -0.55 8.43 7.96 1yufA3 GLY 19 HA2 -0.33 0.03 0.31 -0.51 4.01 3.51 1yufA3 GLY 19 HA3 -0.21 0.09 0.29 -0.51 4.01 3.67 1yufA3 THR 20 H 0.04 0.47 0.11 -0.55 8.28 8.35 1yufA3 THR 20 HA -0.03 0.04 0.59 -0.75 4.39 4.23 1yufA3 THR 20 HB 0.06 -0.03 0.02 -0.04 4.32 4.32 1yufA3 THR 20 HG23 0.15 0.00 0.05 -0.04 1.22 1.38 1yufA3 CYS 21 H 0.00 0.22 0.24 -0.55 8.50 8.41 1yufA3 CYS 21 HA -0.07 0.10 1.00 -0.75 4.58 4.86 1yufA3 CYS 21 HB2 -0.02 0.01 -0.00 -0.04 2.97 2.91 1yufA3 CYS 21 HB3 0.00 0.13 -0.10 -0.04 2.97 2.96 1yufA3 ARG 22 H -0.08 0.26 0.10 -0.55 8.46 8.19 1yufA3 ARG 22 HA 0.15 0.25 0.65 -0.75 4.34 4.64 1yufA3 ARG 22 HB2 -0.01 0.03 0.15 -0.04 1.90 2.03 1yufA3 ARG 22 HB3 0.23 -0.03 0.08 -0.04 1.80 2.04 1yufA3 ARG 22 HG2 0.11 0.28 -0.42 -0.04 1.67 1.60 1yufA3 ARG 22 HG3 0.02 -0.18 -0.48 -0.04 1.67 0.98 1yufA3 ARG 22 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 1yufA3 ARG 22 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.17 1yufA3 PHE 23 H 0.23 0.41 -0.09 -0.55 8.34 8.34 1yufA3 PHE 23 HA -0.06 0.23 0.95 -0.75 4.62 4.99 1yufA3 PHE 23 HB2 -0.05 0.07 -0.34 -0.04 3.15 2.79 1yufA3 PHE 23 HB3 -0.02 -0.12 -0.12 -0.04 3.06 2.76 1yufA3 PHE 23 HD2 -0.05 -0.03 -0.45 -0.04 7.28 6.71 1yufA3 PHE 23 HE2 -0.02 -0.01 -0.35 -0.04 7.38 6.96 1yufA3 PHE 23 HZ -0.01 0.08 -0.12 -0.04 7.32 7.23 1yufA3 LEU 24 H 0.19 0.65 0.04 -0.55 8.37 8.71 1yufA3 LEU 24 HA 0.12 0.11 0.45 -0.75 4.35 4.28 1yufA3 LEU 24 HB2 -0.03 0.20 0.12 -0.04 1.64 1.88 1yufA3 LEU 24 HB3 0.03 -0.08 0.15 -0.04 1.64 1.71 1yufA3 LEU 24 HG 0.03 -0.07 -0.03 -0.04 1.64 1.53 1yufA3 LEU 24 HD13 -0.36 0.01 -0.07 -0.04 0.93 0.46 1yufA3 LEU 24 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 1yufA3 VAL 25 H -0.11 0.71 0.18 -0.55 8.24 8.46 1yufA3 VAL 25 HA -0.36 0.02 0.29 -0.75 4.13 3.33 1yufA3 VAL 25 HB -0.36 0.10 0.22 -0.04 2.12 2.04 1yufA3 VAL 25 HG13 -0.56 0.00 -0.04 -0.04 0.97 0.34 1yufA3 VAL 25 HG23 -0.35 -0.00 0.03 -0.04 0.95 0.59 1yufA3 GLN 26 H -0.23 0.14 -0.23 -0.55 8.47 7.61 1yufA3 GLN 26 HA 0.01 0.06 0.33 -0.75 4.36 4.00 1yufA3 GLN 26 HB2 0.09 0.05 -0.02 -0.04 2.15 2.23 1yufA3 GLN 26 HB3 0.27 0.02 0.10 -0.04 2.02 2.37 1yufA3 GLN 26 HG2 0.12 0.02 0.00 -0.04 2.40 2.50 1yufA3 GLN 26 HG3 0.03 -0.17 -0.16 -0.04 2.39 2.04 1yufA3 GLN 26 HE21 0.11 0.02 -0.02 -0.04 6.97 7.04 1yufA3 GLN 26 HE22 0.25 -0.03 0.01 -0.04 7.69 7.88 1yufA3 GLU 27 H 0.01 0.53 -0.47 -0.55 8.60 8.12 1yufA3 GLU 27 HA 0.02 0.21 0.91 -0.75 4.29 4.68 1yufA3 GLU 27 HB2 0.02 -0.10 -0.02 -0.04 2.09 1.95 1yufA3 GLU 27 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1yufA3 GLU 27 HG2 0.02 0.11 -0.02 -0.04 2.34 2.41 1yufA3 GLU 27 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.22 1yufA3 ASP 28 H -0.00 0.51 -0.09 -0.55 8.40 8.27 1yufA3 ASP 28 HA 0.11 -0.13 0.16 -0.75 4.63 4.03 1yufA3 ASP 28 HB2 0.07 0.09 -0.11 -0.04 2.71 2.72 1yufA3 ASP 28 HB3 0.14 -0.06 0.15 -0.04 2.70 2.90 1yufA3 LYS 29 H 0.23 0.11 -0.49 -0.55 8.42 7.72 1yufA3 LYS 29 HA 0.06 0.30 0.94 -0.75 4.32 4.86 1yufA3 LYS 29 HB2 0.04 -0.13 0.04 -0.04 1.87 1.77 1yufA3 LYS 29 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.73 1yufA3 LYS 29 HG2 0.05 0.22 -0.12 -0.04 1.46 1.56 1yufA3 LYS 29 HG3 0.03 -0.02 -0.06 -0.04 1.46 1.37 1yufA3 LYS 29 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.55 1yufA3 LYS 29 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1yufA3 LYS 29 HE2 0.02 0.07 0.00 -0.04 2.99 3.04 1yufA3 LYS 29 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1yufA3 PRO 30 HA -0.98 -0.01 0.56 -0.51 4.44 3.50 1yufA3 PRO 30 HB2 -0.64 0.01 -0.01 -0.04 2.28 1.60 1yufA3 PRO 30 HB3 -1.68 -0.02 0.00 -0.04 2.02 0.29 1yufA3 PRO 30 HG2 -0.05 0.03 0.09 -0.04 2.03 2.06 1yufA3 PRO 30 HG3 -0.21 0.03 0.00 -0.04 2.03 1.81 1yufA3 PRO 30 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 1yufA3 PRO 30 HD3 0.07 0.37 -0.22 -0.04 3.65 3.83 1yufA3 ALA 31 H -0.41 0.43 0.25 -0.55 8.40 8.12 1yufA3 ALA 31 HA -0.43 0.05 0.61 -0.75 4.34 3.82 1yufA3 ALA 31 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.16 1yufA3 CYS 32 H -0.29 0.23 0.12 -0.55 8.50 8.01 1yufA3 CYS 32 HA -0.12 -0.01 1.07 -0.75 4.58 4.77 1yufA3 CYS 32 HB2 -0.08 0.26 -0.07 -0.04 2.97 3.04 1yufA3 CYS 32 HB3 -0.16 -0.18 0.04 -0.04 2.97 2.62 1yufA3 VAL 33 H -0.02 0.08 -0.02 -0.55 8.24 7.73 1yufA3 VAL 33 HA 0.01 0.05 0.61 -0.75 4.13 4.05 1yufA3 VAL 33 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 1yufA3 VAL 33 HG13 0.06 0.05 -0.01 -0.04 0.97 1.03 1yufA3 VAL 33 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 1yufA3 CYS 34 H 0.04 0.06 0.14 -0.55 8.50 8.19 1yufA3 CYS 34 HA -0.13 0.12 0.38 -0.75 4.58 4.21 1yufA3 CYS 34 HB2 0.16 0.04 0.05 -0.04 2.97 3.18 1yufA3 CYS 34 HB3 0.15 -0.17 0.12 -0.04 2.97 3.03 1yufA3 HIS 35 H 0.01 0.04 0.12 -0.55 8.41 8.04 1yufA3 HIS 35 HA 0.05 0.20 0.98 -0.75 4.63 5.10 1yufA3 HIS 35 HB2 -0.06 0.32 0.20 -0.04 3.26 3.68 1yufA3 HIS 35 HB3 0.12 0.00 0.20 -0.04 3.20 3.49 1yufA3 HIS 35 HD2 0.06 0.04 -0.08 -0.04 6.97 6.94 1yufA3 HIS 35 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 1yufA3 SER 36 H 0.49 0.26 0.18 -0.55 8.46 8.84 1yufA3 SER 36 HA 0.34 -0.02 0.34 -0.75 4.49 4.40 1yufA3 SER 36 HB2 0.07 -0.06 0.10 -0.04 3.95 4.03 1yufA3 SER 36 HB3 0.10 0.13 0.46 -0.04 3.93 4.58 1yufA3 GLY 37 H 0.06 0.16 0.18 -0.55 8.43 8.28 1yufA3 GLY 37 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1yufA3 GLY 37 HA3 0.10 0.14 0.54 -0.51 4.01 4.27 1yufA3 TYR 38 H -0.03 0.03 -0.04 -0.55 8.29 7.69 1yufA3 TYR 38 HA -0.00 0.11 0.89 -0.75 4.56 4.80 1yufA3 TYR 38 HB2 0.02 0.16 0.28 -0.04 3.06 3.48 1yufA3 TYR 38 HB3 0.04 0.13 -0.27 -0.04 2.98 2.84 1yufA3 TYR 38 HD2 0.25 -0.09 -0.18 -0.04 7.15 7.10 1yufA3 TYR 38 HE2 0.10 -0.16 -0.15 -0.04 6.85 6.59 1yufA3 VAL 39 H 0.48 0.58 0.26 -0.55 8.24 9.01 1yufA3 VAL 39 HA -0.04 0.20 0.72 -0.75 4.13 4.26 1yufA3 VAL 39 HB 0.23 -0.01 0.08 -0.04 2.12 2.38 1yufA3 VAL 39 HG13 0.06 0.07 0.08 -0.04 0.97 1.14 1yufA3 VAL 39 HG23 0.14 -0.01 -0.40 -0.04 0.95 0.64 1yufA3 GLY 40 H 0.11 0.26 0.17 -0.55 8.43 8.42 1yufA3 GLY 40 HA2 0.21 0.09 0.74 -0.51 4.01 4.54 1yufA3 GLY 40 HA3 0.04 0.12 0.29 -0.51 4.01 3.94 1yufA3 ALA 41 H 0.16 0.19 -0.02 -0.55 8.40 8.19 1yufA3 ALA 41 HA 0.03 0.13 0.37 -0.75 4.34 4.12 1yufA3 ALA 41 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1yufA3 ARG 42 H 0.04 -0.08 0.08 -0.55 8.46 7.95 1yufA3 ARG 42 HA 0.02 0.34 0.89 -0.75 4.34 4.83 1yufA3 ARG 42 HB2 -0.04 -0.10 -0.12 -0.04 1.90 1.60 1yufA3 ARG 42 HB3 -0.00 0.05 -0.16 -0.04 1.80 1.65 1yufA3 ARG 42 HG2 -0.07 0.11 -0.00 -0.04 1.67 1.67 1yufA3 ARG 42 HG3 -0.03 0.15 0.01 -0.04 1.67 1.76 1yufA3 ARG 42 HD2 -0.06 0.04 -0.12 -0.04 3.22 3.03 1yufA3 ARG 42 HD3 -0.06 -0.13 -0.17 -0.04 3.22 2.81 1yufA3 CYS 43 H 0.06 -0.09 0.02 -0.55 8.50 7.94 1yufA3 CYS 43 HA -0.77 0.07 0.23 -0.75 4.58 3.35 1yufA3 CYS 43 HB2 -0.44 0.05 0.20 -0.04 2.97 2.74 1yufA3 CYS 43 HB3 -0.89 -0.03 0.10 -0.04 2.97 2.11 1yufA3 GLU 44 H 0.11 -0.16 -0.05 -0.55 8.60 7.95 1yufA3 GLU 44 HA 0.37 0.14 0.84 -0.75 4.29 4.89 1yufA3 GLU 44 HB2 -0.00 0.01 -0.30 -0.04 2.09 1.76 1yufA3 GLU 44 HB3 -0.03 -0.05 -0.12 -0.04 1.99 1.75 1yufA3 GLU 44 HG2 -0.10 0.01 -0.25 -0.04 2.34 1.96 1yufA3 GLU 44 HG3 -0.15 0.05 -0.01 -0.04 2.34 2.19 1yufA3 HIS 45 H 0.39 -0.17 0.06 -0.55 8.41 8.14 1yufA3 HIS 45 HA 0.06 0.34 0.89 -0.75 4.63 5.17 1yufA3 HIS 45 HB2 0.10 -0.10 0.03 -0.04 3.26 3.26 1yufA3 HIS 45 HB3 0.08 0.02 -0.09 -0.04 3.20 3.16 1yufA3 HIS 45 HD2 -0.03 0.06 -0.42 -0.04 6.97 6.54 1yufA3 HIS 45 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.69 1yufA3 ALA 46 H -0.07 0.36 0.08 -0.55 8.40 8.22 1yufA3 ALA 46 HA 0.16 -0.29 0.93 -0.75 4.34 4.38 1yufA3 ALA 46 HB3 -0.22 0.11 -0.01 -0.04 1.41 1.25 1yufA3 ASP 47 H 0.05 0.03 -0.08 -0.55 8.40 7.84 1yufA3 ASP 47 HA 0.01 0.00 0.27 -0.75 4.63 4.16 1yufA3 ASP 47 HB2 0.01 0.03 -0.00 -0.04 2.71 2.71 1yufA3 ASP 47 HB3 0.01 0.08 -0.07 -0.04 2.70 2.67 1yufA3 LEU 48 H -0.01 0.04 0.16 -0.55 8.37 8.01 1yufA3 LEU 48 HA -0.01 0.19 0.69 -0.75 4.35 4.46 1yufA3 LEU 48 HB2 -0.04 -0.00 -0.05 -0.04 1.64 1.51 1yufA3 LEU 48 HB3 -0.02 -0.01 0.15 -0.04 1.64 1.72 1yufA3 LEU 48 HG -0.02 0.06 0.17 -0.04 1.64 1.81 1yufA3 LEU 48 HD13 -0.05 0.07 -0.01 -0.04 0.93 0.90 1yufA3 LEU 48 HD23 -0.02 -0.02 0.08 -0.04 0.89 0.89 1yufA3 LEU 49 H -0.00 0.01 -0.03 -0.55 8.37 7.80 1yufA3 LEU 49 HA -0.00 0.26 0.79 -0.75 4.35 4.64 1yufA3 LEU 49 HB2 -0.00 -0.09 -0.09 -0.04 1.64 1.41 1yufA3 LEU 49 HB3 -0.00 0.00 0.21 -0.04 1.64 1.81 1yufA3 LEU 49 HG -0.00 -0.02 0.04 -0.04 1.64 1.61 1yufA3 LEU 49 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 1yufA3 LEU 49 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1yufA3 ALA 50 H -0.00 0.13 -0.21 -0.55 8.40 7.78 1yufA3 ALA 50 HA -0.00 0.27 0.74 -0.75 4.34 4.60 1yufA3 ALA 50 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35