============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 -2.559 1.838 7.367 -99.200 -91.000 TYR 8 0.840 2.301 7.644 3.768 -99.200 -91.000 TYR 19 0.840 -7.454 -4.215 -6.267 -99.200 -91.000 PHE 20 1.000 -4.622 4.446 -3.297 -99.200 -91.000 TYR 21 0.840 -11.682 2.827 1.169 -99.200 -91.000 PHE 31 1.000 -0.096 1.562 -1.718 -99.200 -91.000 TYR 33 0.840 6.051 -3.566 0.062 -99.200 -91.000 PHE 43 1.000 -6.843 -2.372 0.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uubA6 ASP 1 HA 0.27 -0.02 0.15 -0.75 4.63 4.28 1uubA6 ASP 1 HB2 0.33 0.05 -0.02 -0.04 2.71 3.03 1uubA6 ASP 1 HB3 0.23 0.03 0.00 -0.04 2.70 2.92 1uubA6 PHE 2 H -0.02 0.10 0.15 -0.55 8.34 8.02 1uubA6 PHE 2 HA 0.18 -0.09 0.33 -0.75 4.62 4.29 1uubA6 PHE 2 HB2 0.06 0.18 0.10 -0.04 3.15 3.45 1uubA6 PHE 2 HB3 0.13 -0.04 0.13 -0.04 3.06 3.24 1uubA6 PHE 2 HD2 0.09 -0.13 -0.20 -0.04 7.28 7.00 1uubA6 PHE 2 HE2 0.03 -0.05 0.00 -0.04 7.38 7.32 1uubA6 PHE 2 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1uubA6 CYS 3 H 0.22 -0.08 -0.19 -0.55 8.50 7.90 1uubA6 CYS 3 HA 0.11 0.04 0.47 -0.75 4.58 4.45 1uubA6 CYS 3 HB2 0.12 0.25 -0.34 -0.04 2.97 2.96 1uubA6 CYS 3 HB3 0.12 -0.08 -0.03 -0.04 2.97 2.94 1uubA6 LEU 4 H 0.15 -0.03 0.14 -0.55 8.37 8.08 1uubA6 LEU 4 HA 0.22 0.11 0.86 -0.75 4.35 4.79 1uubA6 LEU 4 HB2 0.07 0.00 -0.06 -0.04 1.64 1.62 1uubA6 LEU 4 HB3 0.13 0.02 -0.06 -0.04 1.64 1.69 1uubA6 LEU 4 HG 0.08 -0.02 0.00 -0.04 1.64 1.67 1uubA6 LEU 4 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 1uubA6 LEU 4 HD23 0.11 0.03 -0.18 -0.04 0.89 0.80 1uubA6 GLU 5 H 0.07 -0.05 0.16 -0.55 8.60 8.23 1uubA6 GLU 5 HA -0.16 0.17 0.81 -0.75 4.29 4.36 1uubA6 GLU 5 HB2 0.04 0.07 0.08 -0.04 2.09 2.24 1uubA6 GLU 5 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 1uubA6 GLU 5 HG2 -0.02 -0.05 -0.22 -0.04 2.34 2.01 1uubA6 GLU 5 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.26 1uubA6 PRO 6 HA -0.04 0.04 0.43 -0.51 4.44 4.37 1uubA6 PRO 6 HB2 -0.24 0.13 -0.06 -0.04 2.28 2.07 1uubA6 PRO 6 HB3 -0.28 -0.29 0.28 -0.04 2.02 1.70 1uubA6 PRO 6 HG2 0.02 0.08 -0.06 -0.04 2.03 2.04 1uubA6 PRO 6 HG3 0.19 -0.05 0.06 -0.04 2.03 2.20 1uubA6 PRO 6 HD2 0.06 0.16 -0.20 -0.04 3.68 3.66 1uubA6 PRO 6 HD3 0.12 -0.05 -0.02 -0.04 3.65 3.66 1uubA6 PRO 7 HA -2.30 0.10 0.23 -0.51 4.44 1.96 1uubA6 PRO 7 HB2 -1.10 0.05 -0.02 -0.04 2.28 1.17 1uubA6 PRO 7 HB3 -2.57 -0.05 -0.18 -0.04 2.02 -0.81 1uubA6 PRO 7 HG2 -1.17 0.09 -0.07 -0.04 2.03 0.84 1uubA6 PRO 7 HG3 -4.08 -0.07 -0.16 -0.04 2.03 -2.33 1uubA6 PRO 7 HD2 -0.61 0.04 -0.60 -0.04 3.68 2.46 1uubA6 PRO 7 HD3 -0.84 -0.06 -0.16 -0.04 3.65 2.55 1uubA6 TYR 8 H 0.05 0.35 0.27 -0.55 8.29 8.40 1uubA6 TYR 8 HA -0.12 0.11 0.75 -0.75 4.56 4.55 1uubA6 TYR 8 HB2 -0.01 0.04 0.22 -0.04 3.06 3.27 1uubA6 TYR 8 HB3 -0.00 -0.08 0.07 -0.04 2.98 2.93 1uubA6 TYR 8 HD2 -0.10 0.17 0.00 -0.04 7.15 7.19 1uubA6 TYR 8 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 1uubA6 THR 9 H -0.06 0.25 -0.02 -0.55 8.28 7.90 1uubA6 THR 9 HA 0.09 0.23 0.83 -0.75 4.39 4.79 1uubA6 THR 9 HB 0.04 0.07 0.12 -0.04 4.32 4.51 1uubA6 THR 9 HG23 0.26 0.01 -0.26 -0.04 1.22 1.18 1uubA6 GLY 10 H 0.07 0.15 -0.20 -0.55 8.43 7.90 1uubA6 GLY 10 HA2 0.03 -0.07 0.32 -0.51 4.01 3.78 1uubA6 GLY 10 HA3 0.01 0.17 0.94 -0.51 4.01 4.62 1uubA6 PRO 11 HA 0.01 0.08 0.49 -0.51 4.44 4.51 1uubA6 PRO 11 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.23 1uubA6 PRO 11 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1uubA6 PRO 11 HG2 0.04 0.01 0.05 -0.04 2.03 2.09 1uubA6 PRO 11 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 1uubA6 PRO 11 HD2 0.07 0.11 0.11 -0.04 3.68 3.93 1uubA6 PRO 11 HD3 0.06 0.07 0.19 -0.04 3.65 3.93 1uubA6 CYS 12 H 0.00 -0.03 0.12 -0.55 8.50 8.05 1uubA6 CYS 12 HA -0.01 -0.14 0.42 -0.75 4.58 4.10 1uubA6 CYS 12 HB2 0.01 0.38 -0.31 -0.04 2.97 3.02 1uubA6 CYS 12 HB3 -0.01 -0.30 0.11 -0.04 2.97 2.73 1uubA6 ARG 13 H -0.03 -0.08 0.11 -0.55 8.46 7.91 1uubA6 ARG 13 HA -0.04 -0.03 0.25 -0.75 4.34 3.76 1uubA6 ARG 13 HB2 -0.11 -0.12 -0.13 -0.04 1.90 1.50 1uubA6 ARG 13 HB3 -0.17 0.06 -0.32 -0.04 1.80 1.33 1uubA6 ARG 13 HG2 -0.07 0.03 0.08 -0.04 1.67 1.68 1uubA6 ARG 13 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 1uubA6 ARG 13 HD2 -0.16 -0.03 -0.03 -0.04 3.22 2.96 1uubA6 ARG 13 HD3 -0.07 0.05 -0.00 -0.04 3.22 3.16 1uubA6 ALA 14 H -0.09 -0.06 0.03 -0.55 8.40 7.74 1uubA6 ALA 14 HA -0.04 0.25 0.87 -0.75 4.34 4.67 1uubA6 ALA 14 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 1uubA6 ALA 15 H -0.07 0.06 0.10 -0.55 8.40 7.94 1uubA6 ALA 15 HA -0.09 0.12 0.48 -0.75 4.34 4.10 1uubA6 ALA 15 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.25 1uubA6 ILE 16 H -0.13 0.62 0.33 -0.55 8.25 8.52 1uubA6 ILE 16 HA -0.05 0.09 0.91 -0.75 4.18 4.38 1uubA6 ILE 16 HB -0.10 0.16 0.10 -0.04 1.89 2.00 1uubA6 ILE 16 HG12 -0.08 -0.02 -0.04 -0.04 1.49 1.31 1uubA6 ILE 16 HG13 -0.10 0.03 -0.37 -0.04 1.21 0.73 1uubA6 ILE 16 HG23 0.00 -0.04 0.05 -0.04 0.93 0.90 1uubA6 ILE 16 HD13 -0.42 -0.04 -0.08 -0.04 0.88 0.30 1uubA6 ILE 17 H -0.02 0.15 0.13 -0.55 8.25 7.97 1uubA6 ILE 17 HA -0.04 0.03 0.57 -0.75 4.18 3.99 1uubA6 ILE 17 HB 0.03 0.08 -0.15 -0.04 1.89 1.80 1uubA6 ILE 17 HG12 0.07 0.04 -0.05 -0.04 1.49 1.51 1uubA6 ILE 17 HG13 0.09 -0.14 0.15 -0.04 1.21 1.28 1uubA6 ILE 17 HG23 0.03 0.00 -0.04 -0.04 0.93 0.88 1uubA6 ILE 17 HD13 0.11 0.01 -0.17 -0.04 0.88 0.79 1uubA6 ARG 18 H 0.04 -0.06 0.24 -0.55 8.46 8.13 1uubA6 ARG 18 HA 0.13 0.10 0.38 -0.75 4.34 4.19 1uubA6 ARG 18 HB2 -0.07 -0.07 -0.10 -0.04 1.90 1.61 1uubA6 ARG 18 HB3 -0.03 0.33 0.44 -0.04 1.80 2.50 1uubA6 ARG 18 HG2 -0.06 -0.07 0.18 -0.04 1.67 1.68 1uubA6 ARG 18 HG3 -0.02 0.33 0.37 -0.04 1.67 2.31 1uubA6 ARG 18 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.12 1uubA6 ARG 18 HD3 -0.04 -0.00 -0.07 -0.04 3.22 3.06 1uubA6 TYR 19 H 0.09 0.92 0.39 -0.55 8.29 9.14 1uubA6 TYR 19 HA 0.03 0.36 1.17 -0.75 4.56 5.37 1uubA6 TYR 19 HB2 0.34 -0.21 -0.32 -0.04 3.06 2.83 1uubA6 TYR 19 HB3 0.32 0.09 -0.06 -0.04 2.98 3.29 1uubA6 TYR 19 HD2 0.11 -0.13 -0.55 -0.04 7.15 6.54 1uubA6 TYR 19 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.69 1uubA6 PHE 20 H 0.03 0.37 -0.38 -0.55 8.34 7.81 1uubA6 PHE 20 HA -0.38 0.20 0.59 -0.75 4.62 4.28 1uubA6 PHE 20 HB2 -0.15 0.08 -0.16 -0.04 3.15 2.87 1uubA6 PHE 20 HB3 0.43 -0.05 -0.47 -0.04 3.06 2.92 1uubA6 PHE 20 HD2 0.06 0.02 -0.46 -0.04 7.28 6.85 1uubA6 PHE 20 HE2 -0.06 0.13 -0.19 -0.04 7.38 7.22 1uubA6 PHE 20 HZ -0.09 0.03 -0.08 -0.04 7.32 7.15 1uubA6 TYR 21 H 0.64 0.17 -0.06 -0.55 8.29 8.50 1uubA6 TYR 21 HA 0.17 0.24 1.08 -0.75 4.56 5.29 1uubA6 TYR 21 HB2 0.43 -0.08 -0.04 -0.04 3.06 3.33 1uubA6 TYR 21 HB3 0.26 -0.07 -0.00 -0.04 2.98 3.13 1uubA6 TYR 21 HD2 0.12 0.11 0.06 -0.04 7.15 7.40 1uubA6 TYR 21 HE2 0.03 -0.09 -0.14 -0.04 6.85 6.61 1uubA6 ASN 22 H -0.37 0.15 -0.69 -0.55 8.53 7.07 1uubA6 ASN 22 HA 0.24 0.34 0.82 -0.75 4.76 5.41 1uubA6 ASN 22 HB2 -0.53 0.03 -0.16 -0.04 2.88 2.18 1uubA6 ASN 22 HB3 -0.26 -0.13 -0.03 -0.04 2.79 2.33 1uubA6 ASN 22 HD21 0.11 0.04 0.02 -0.04 7.03 7.16 1uubA6 ASN 22 HD22 0.33 0.19 0.04 -0.04 7.74 8.26 1uubA6 ALA 23 H 0.20 0.69 -0.09 -0.55 8.40 8.65 1uubA6 ALA 23 HA -0.02 -0.03 0.31 -0.75 4.34 3.84 1uubA6 ALA 23 HB3 0.32 0.16 0.15 -0.04 1.41 2.00 1uubA6 LYS 24 H -0.01 0.49 -0.58 -0.55 8.42 7.76 1uubA6 LYS 24 HA 0.02 0.24 0.88 -0.75 4.32 4.70 1uubA6 LYS 24 HB2 0.03 -0.07 -0.07 -0.04 1.87 1.72 1uubA6 LYS 24 HB3 0.01 0.01 -0.09 -0.04 1.79 1.68 1uubA6 LYS 24 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 1uubA6 LYS 24 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 1uubA6 LYS 24 HD2 0.06 -0.11 -0.32 -0.04 1.69 1.28 1uubA6 LYS 24 HD3 0.04 0.00 -0.11 -0.04 1.68 1.57 1uubA6 LYS 24 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.90 1uubA6 LYS 24 HE3 0.05 0.47 -0.21 -0.04 2.99 3.26 1uubA6 ALA 25 H -0.04 0.11 0.21 -0.55 8.40 8.13 1uubA6 ALA 25 HA -0.03 0.21 0.77 -0.75 4.34 4.54 1uubA6 ALA 25 HB3 -0.06 -0.02 0.14 -0.04 1.41 1.43 1uubA6 GLY 26 H -0.12 0.06 0.23 -0.55 8.43 8.05 1uubA6 GLY 26 HA2 -0.11 0.05 0.35 -0.51 4.01 3.78 1uubA6 GLY 26 HA3 -0.08 0.28 0.84 -0.51 4.01 4.54 1uubA6 LEU 27 H -0.17 0.11 0.09 -0.55 8.37 7.86 1uubA6 LEU 27 HA -0.35 -0.03 -0.83 -0.75 4.35 2.39 1uubA6 LEU 27 HB2 -0.25 0.25 0.01 -0.04 1.64 1.61 1uubA6 LEU 27 HB3 -0.79 0.01 -0.01 -0.04 1.64 0.81 1uubA6 LEU 27 HG -0.04 -0.15 -0.16 -0.04 1.64 1.25 1uubA6 LEU 27 HD13 -0.03 -0.02 -0.44 -0.04 0.93 0.40 1uubA6 LEU 27 HD23 0.22 0.03 -0.05 -0.04 0.89 1.05 1uubA6 CYS 28 H -0.30 0.21 -0.84 -0.55 8.50 7.03 1uubA6 CYS 28 HA -0.28 0.23 1.09 -0.75 4.58 4.86 1uubA6 CYS 28 HB2 -0.16 0.04 0.06 -0.04 2.97 2.86 1uubA6 CYS 28 HB3 -0.10 0.02 -0.00 -0.04 2.97 2.85 1uubA6 GLN 29 H -0.42 0.87 0.19 -0.55 8.47 8.56 1uubA6 GLN 29 HA -0.44 0.22 0.78 -0.75 4.36 4.16 1uubA6 GLN 29 HB2 -1.40 -0.11 -0.27 -0.04 2.15 0.32 1uubA6 GLN 29 HB3 -2.60 0.02 0.05 -0.04 2.02 -0.55 1uubA6 GLN 29 HG2 -0.35 0.05 0.03 -0.04 2.40 2.09 1uubA6 GLN 29 HG3 -0.33 0.03 -0.02 -0.04 2.39 2.03 1uubA6 GLN 29 HE21 0.12 0.01 0.02 -0.04 6.97 7.09 1uubA6 GLN 29 HE22 0.07 0.04 0.04 -0.04 7.69 7.80 1uubA6 THR 30 H -0.27 0.27 0.16 -0.55 8.28 7.89 1uubA6 THR 30 HA 0.19 0.17 0.99 -0.75 4.39 4.99 1uubA6 THR 30 HB 0.11 -0.05 0.11 -0.04 4.32 4.45 1uubA6 THR 30 HG23 -0.12 0.04 -0.08 -0.04 1.22 1.02 1uubA6 PHE 31 H 0.21 0.05 0.17 -0.55 8.34 8.21 1uubA6 PHE 31 HA 0.06 0.08 0.33 -0.75 4.62 4.33 1uubA6 PHE 31 HB2 -0.01 0.05 0.02 -0.04 3.15 3.18 1uubA6 PHE 31 HB3 0.13 0.28 -0.01 -0.04 3.06 3.43 1uubA6 PHE 31 HD2 0.09 -0.12 -0.55 -0.04 7.28 6.66 1uubA6 PHE 31 HE2 -0.05 -0.03 -0.29 -0.04 7.38 6.97 1uubA6 PHE 31 HZ -0.12 0.25 -0.18 -0.04 7.32 7.23 1uubA6 VAL 32 H -0.23 -0.16 -0.13 -0.55 8.24 7.18 1uubA6 VAL 32 HA -0.56 0.00 0.23 -0.75 4.13 3.04 1uubA6 VAL 32 HB -0.12 -0.17 -0.96 -0.04 2.12 0.83 1uubA6 VAL 32 HG13 -0.02 0.10 -0.67 -0.04 0.97 0.34 1uubA6 VAL 32 HG23 -0.11 0.02 -0.15 -0.04 0.95 0.67 1uubA6 TYR 33 H -0.28 0.53 0.41 -0.55 8.29 8.39 1uubA6 TYR 33 HA -0.21 0.10 0.29 -0.75 4.56 3.99 1uubA6 TYR 33 HB2 -0.10 0.07 0.13 -0.04 3.06 3.12 1uubA6 TYR 33 HB3 -0.27 0.09 -0.68 -0.04 2.98 2.08 1uubA6 TYR 33 HD2 -0.07 0.04 -0.14 -0.04 7.15 6.94 1uubA6 TYR 33 HE2 -0.03 0.03 -0.26 -0.04 6.85 6.55 1uubA6 GLY 34 H -0.14 0.29 -0.02 -0.55 8.43 8.01 1uubA6 GLY 34 HA2 -0.19 0.21 0.18 -0.51 4.01 3.70 1uubA6 GLY 34 HA3 -0.49 -0.08 0.56 -0.51 4.01 3.49 1uubA6 GLY 35 H -1.33 0.06 -0.08 -0.55 8.43 6.54 1uubA6 GLY 35 HA2 -0.09 0.03 0.35 -0.51 4.01 3.79 1uubA6 GLY 35 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 1uubA6 CYS 36 H 0.07 0.03 0.14 -0.55 8.50 8.20 1uubA6 CYS 36 HA 0.07 0.05 0.33 -0.75 4.58 4.27 1uubA6 CYS 36 HB2 0.12 0.41 -0.08 -0.04 2.97 3.37 1uubA6 CYS 36 HB3 0.07 -0.21 0.21 -0.04 2.97 3.00 1uubA6 ARG 37 H 0.06 0.00 0.12 -0.55 8.46 8.08 1uubA6 ARG 37 HA 0.02 0.17 0.51 -0.75 4.34 4.28 1uubA6 ARG 37 HB2 0.01 0.06 0.18 -0.04 1.90 2.11 1uubA6 ARG 37 HB3 0.02 0.01 0.11 -0.04 1.80 1.90 1uubA6 ARG 37 HG2 0.03 -0.15 -0.02 -0.04 1.67 1.49 1uubA6 ARG 37 HG3 0.03 0.06 0.05 -0.04 1.67 1.76 1uubA6 ARG 37 HD2 0.01 0.06 0.03 -0.04 3.22 3.28 1uubA6 ARG 37 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 1uubA6 ALA 38 H 0.14 0.33 -1.20 -0.55 8.40 7.12 1uubA6 ALA 38 HA -0.06 0.08 0.15 -0.75 4.34 3.75 1uubA6 ALA 38 HB3 -0.74 0.02 -0.16 -0.04 1.41 0.48 1uubA6 LYS 39 H 0.05 -0.10 -0.77 -0.55 8.42 7.04 1uubA6 LYS 39 HA 0.02 -0.04 0.21 -0.75 4.32 3.76 1uubA6 LYS 39 HB2 0.07 -0.03 -0.01 -0.04 1.87 1.87 1uubA6 LYS 39 HB3 0.08 0.22 -0.00 -0.04 1.79 2.05 1uubA6 LYS 39 HG2 -0.04 0.14 0.19 -0.04 1.46 1.71 1uubA6 LYS 39 HG3 -0.19 -0.08 0.27 -0.04 1.46 1.42 1uubA6 LYS 39 HD2 -0.12 -0.05 0.07 -0.04 1.69 1.54 1uubA6 LYS 39 HD3 -0.26 -0.01 0.06 -0.04 1.68 1.44 1uubA6 LYS 39 HE2 -0.66 -0.03 0.03 -0.04 2.99 2.29 1uubA6 LYS 39 HE3 -1.64 0.07 0.06 -0.04 2.99 1.44 1uubA6 SER 40 H 0.02 0.28 -0.65 -0.55 8.46 7.57 1uubA6 SER 40 HA 0.09 -0.01 0.27 -0.75 4.49 4.09 1uubA6 SER 40 HB2 0.22 -0.06 -0.08 -0.04 3.95 3.99 1uubA6 SER 40 HB3 0.78 0.11 0.05 -0.04 3.93 4.82 1uubA6 ASN 41 H -0.36 0.79 0.26 -0.55 8.53 8.68 1uubA6 ASN 41 HA 0.17 -0.07 0.42 -0.75 4.76 4.53 1uubA6 ASN 41 HB2 -1.13 -0.03 0.20 -0.04 2.88 1.89 1uubA6 ASN 41 HB3 -0.23 0.09 0.12 -0.04 2.79 2.73 1uubA6 ASN 41 HD21 0.06 0.10 -0.21 -0.04 7.03 6.94 1uubA6 ASN 41 HD22 0.13 -0.27 -0.03 -0.04 7.74 7.53 1uubA6 ASN 42 H 0.14 0.08 0.08 -0.55 8.53 8.28 1uubA6 ASN 42 HA -0.19 0.06 0.49 -0.75 4.76 4.37 1uubA6 ASN 42 HB2 -0.16 0.37 -0.13 -0.04 2.88 2.92 1uubA6 ASN 42 HB3 -0.06 0.06 -0.08 -0.04 2.79 2.66 1uubA6 ASN 42 HD21 -0.07 -0.07 -0.12 -0.04 7.03 6.73 1uubA6 ASN 42 HD22 -0.03 -0.02 -0.16 -0.04 7.74 7.48 1uubA6 PHE 43 H -0.42 0.45 0.21 -0.55 8.34 8.02 1uubA6 PHE 43 HA 0.01 0.27 0.86 -0.75 4.62 5.00 1uubA6 PHE 43 HB2 0.05 -0.35 0.18 -0.04 3.15 2.99 1uubA6 PHE 43 HB3 0.07 0.16 -0.09 -0.04 3.06 3.16 1uubA6 PHE 43 HD2 0.18 -0.09 -0.19 -0.04 7.28 7.15 1uubA6 PHE 43 HE2 0.25 0.04 -0.22 -0.04 7.38 7.41 1uubA6 PHE 43 HZ 0.36 0.00 -0.50 -0.04 7.32 7.14 1uubA6 LYS 44 H 0.25 0.05 0.16 -0.55 8.42 8.32 1uubA6 LYS 44 HA -0.70 0.06 0.47 -0.75 4.32 3.41 1uubA6 LYS 44 HB2 -0.16 0.13 -0.23 -0.04 1.87 1.56 1uubA6 LYS 44 HB3 -0.22 0.01 0.08 -0.04 1.79 1.63 1uubA6 LYS 44 HG2 -0.79 -0.01 0.17 -0.04 1.46 0.80 1uubA6 LYS 44 HG3 -0.59 -0.05 0.16 -0.04 1.46 0.94 1uubA6 LYS 44 HD2 -0.11 0.05 0.07 -0.04 1.69 1.65 1uubA6 LYS 44 HD3 -0.15 -0.01 0.05 -0.04 1.68 1.54 1uubA6 LYS 44 HE2 -0.04 0.02 0.03 -0.04 2.99 2.96 1uubA6 LYS 44 HE3 -0.08 -0.02 0.03 -0.04 2.99 2.89 1uubA6 SER 45 H 0.22 0.13 0.21 -0.55 8.46 8.48 1uubA6 SER 45 HA 0.07 0.27 0.62 -0.75 4.49 4.69 1uubA6 SER 45 HB2 -0.00 -0.10 0.01 -0.04 3.95 3.81 1uubA6 SER 45 HB3 0.01 -0.08 0.20 -0.04 3.93 4.02 1uubA6 ALA 46 H 0.07 0.25 0.19 -0.55 8.40 8.36 1uubA6 ALA 46 HA 0.07 0.18 0.51 -0.75 4.34 4.34 1uubA6 ALA 46 HB3 0.04 0.06 0.11 -0.04 1.41 1.57 1uubA6 GLU 47 H 0.00 0.12 0.04 -0.55 8.60 8.22 1uubA6 GLU 47 HA -0.02 0.16 0.41 -0.75 4.29 4.08 1uubA6 GLU 47 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1uubA6 GLU 47 HB3 -0.02 0.01 0.01 -0.04 1.99 1.96 1uubA6 GLU 47 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1uubA6 GLU 47 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 1uubA6 ASP 48 H -0.06 -0.07 -0.56 -0.55 8.40 7.17 1uubA6 ASP 48 HA -0.13 0.17 0.38 -0.75 4.63 4.29 1uubA6 ASP 48 HB2 -0.07 0.05 0.15 -0.04 2.71 2.80 1uubA6 ASP 48 HB3 -0.17 0.06 0.01 -0.04 2.70 2.56 1uubA6 CYS 49 H -0.29 0.52 -0.05 -0.55 8.50 8.14 1uubA6 CYS 49 HA -1.18 0.03 0.27 -0.75 4.58 2.94 1uubA6 CYS 49 HB2 0.02 0.26 0.26 -0.04 2.97 3.47 1uubA6 CYS 49 HB3 0.09 0.10 0.07 -0.04 2.97 3.20 1uubA6 MET 50 H -0.10 0.33 -0.47 -0.55 8.47 7.69 1uubA6 MET 50 HA -0.04 0.05 0.57 -0.75 4.52 4.34 1uubA6 MET 50 HB2 -0.03 0.05 0.15 -0.04 2.15 2.27 1uubA6 MET 50 HB3 -0.03 -0.03 -0.07 -0.04 2.03 1.86 1uubA6 MET 50 HG2 0.05 0.02 0.01 -0.04 2.63 2.66 1uubA6 MET 50 HG3 0.06 0.07 0.01 -0.04 2.56 2.66 1uubA6 MET 50 HE3 0.04 0.01 -0.04 -0.04 2.10 2.07 1uubA6 ARG 51 H -0.11 0.47 -0.09 -0.55 8.46 8.18 1uubA6 ARG 51 HA -0.05 -0.11 0.35 -0.75 4.34 3.77 1uubA6 ARG 51 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 1uubA6 ARG 51 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.80 1uubA6 ARG 51 HG2 -0.04 -0.11 0.04 -0.04 1.67 1.51 1uubA6 ARG 51 HG3 -0.12 0.06 0.41 -0.04 1.67 1.98 1uubA6 ARG 51 HD2 -0.05 0.09 -0.12 -0.04 3.22 3.10 1uubA6 ARG 51 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1uubA6 THR 52 H -0.15 0.18 -0.51 -0.55 8.28 7.24 1uubA6 THR 52 HA 0.06 0.14 0.61 -0.75 4.39 4.45 1uubA6 THR 52 HB 0.16 -0.01 0.02 -0.04 4.32 4.45 1uubA6 THR 52 HG23 0.48 -0.00 0.00 -0.04 1.22 1.65 1uubA6 CYS 53 H -0.28 0.17 0.06 -0.55 8.50 7.90 1uubA6 CYS 53 HA -0.17 0.27 0.85 -0.75 4.58 4.78 1uubA6 CYS 53 HB2 -0.12 0.55 0.22 -0.04 2.97 3.57 1uubA6 CYS 53 HB3 -1.01 -0.12 0.03 -0.04 2.97 1.83 1uubA6 GLY 54 H -0.31 0.01 0.31 -0.55 8.43 7.89 1uubA6 GLY 54 HA2 -0.05 -0.21 0.43 -0.51 4.01 3.68 1uubA6 GLY 54 HA3 -0.07 0.05 0.48 -0.51 4.01 3.96 1uubA6 GLY 55 H -0.09 0.59 -0.15 -0.55 8.43 8.24 1uubA6 GLY 55 HA2 -0.03 -0.15 0.27 -0.51 4.01 3.59 1uubA6 GLY 55 HA3 -0.03 0.18 0.62 -0.51 4.01 4.27 1uubA6 ALA 56 H -0.03 0.03 -0.02 -0.55 8.40 7.84 1uubA6 ALA 56 HA -0.03 0.27 0.64 -0.75 4.34 4.47 1uubA6 ALA 56 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.39