============================================================================= 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 -2.685 2.673 5.877 -99.200 -91.000 TYR 8 0.840 3.679 6.574 4.084 -99.200 -91.000 TYR 19 0.840 -7.295 -4.401 -6.233 -99.200 -91.000 PHE 20 1.000 -4.719 4.268 -2.642 -99.200 -91.000 TYR 21 0.840 -11.512 2.870 1.859 -99.200 -91.000 PHE 31 1.000 -0.600 0.722 -0.544 -99.200 -91.000 TYR 33 0.840 6.069 -3.709 0.933 -99.200 -91.000 PHE 43 1.000 -5.544 -4.843 3.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uubA9 ASP 1 HA 0.36 -0.03 0.08 -0.75 4.63 4.29 1uubA9 ASP 1 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 1uubA9 ASP 1 HB3 0.09 0.05 0.05 -0.04 2.70 2.85 1uubA9 PHE 2 H 0.13 0.18 0.01 -0.55 8.34 8.11 1uubA9 PHE 2 HA -0.12 -0.02 0.31 -0.75 4.62 4.04 1uubA9 PHE 2 HB2 -0.07 -0.10 0.24 -0.04 3.15 3.18 1uubA9 PHE 2 HB3 -0.33 -0.05 0.10 -0.04 3.06 2.74 1uubA9 PHE 2 HD2 0.10 -0.17 -0.20 -0.04 7.28 6.96 1uubA9 PHE 2 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1uubA9 PHE 2 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.24 1uubA9 CYS 3 H 0.12 -0.12 -0.43 -0.55 8.50 7.52 1uubA9 CYS 3 HA 0.31 0.00 0.68 -0.75 4.58 4.82 1uubA9 CYS 3 HB2 -0.12 0.00 -0.01 -0.04 2.97 2.81 1uubA9 CYS 3 HB3 -0.04 -0.02 0.06 -0.04 2.97 2.94 1uubA9 LEU 4 H 0.11 -0.03 0.07 -0.55 8.37 7.97 1uubA9 LEU 4 HA 0.11 -0.16 0.54 -0.75 4.35 4.08 1uubA9 LEU 4 HB2 0.04 0.02 -0.13 -0.04 1.64 1.53 1uubA9 LEU 4 HB3 0.07 0.09 -0.03 -0.04 1.64 1.73 1uubA9 LEU 4 HG 0.03 -0.12 0.00 -0.04 1.64 1.51 1uubA9 LEU 4 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 1uubA9 LEU 4 HD23 0.03 0.05 -0.21 -0.04 0.89 0.73 1uubA9 GLU 5 H 0.06 0.01 0.12 -0.55 8.60 8.23 1uubA9 GLU 5 HA 0.03 0.10 0.49 -0.75 4.29 4.16 1uubA9 GLU 5 HB2 0.03 0.10 0.10 -0.04 2.09 2.28 1uubA9 GLU 5 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 1uubA9 GLU 5 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1uubA9 GLU 5 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 1uubA9 PRO 6 HA -0.12 0.04 0.37 -0.51 4.44 4.22 1uubA9 PRO 6 HB2 -0.09 0.00 0.15 -0.04 2.28 2.30 1uubA9 PRO 6 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1uubA9 PRO 6 HG2 -0.03 0.01 0.09 -0.04 2.03 2.07 1uubA9 PRO 6 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1uubA9 PRO 6 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 1uubA9 PRO 6 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 1uubA9 PRO 7 HA -0.08 -0.11 0.37 -0.51 4.44 4.11 1uubA9 PRO 7 HB2 -0.38 0.10 -0.19 -0.04 2.28 1.77 1uubA9 PRO 7 HB3 -1.06 -0.09 0.07 -0.04 2.02 0.90 1uubA9 PRO 7 HG2 -0.62 0.09 -0.02 -0.04 2.03 1.44 1uubA9 PRO 7 HG3 -3.20 -0.06 -0.09 -0.04 2.03 -1.36 1uubA9 PRO 7 HD2 -0.53 0.04 0.17 -0.04 3.68 3.33 1uubA9 PRO 7 HD3 -0.96 0.26 0.16 -0.04 3.65 3.06 1uubA9 TYR 8 H 0.40 0.06 0.09 -0.55 8.29 8.29 1uubA9 TYR 8 HA 0.04 0.09 0.47 -0.75 4.56 4.41 1uubA9 TYR 8 HB2 0.12 -0.03 0.14 -0.04 3.06 3.26 1uubA9 TYR 8 HB3 0.06 -0.03 -0.00 -0.04 2.98 2.97 1uubA9 TYR 8 HD2 0.05 -0.07 0.03 -0.04 7.15 7.12 1uubA9 TYR 8 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 1uubA9 THR 9 H 0.02 0.23 0.07 -0.55 8.28 8.05 1uubA9 THR 9 HA 0.05 0.05 0.54 -0.75 4.39 4.28 1uubA9 THR 9 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 1uubA9 THR 9 HG23 0.17 0.07 -0.22 -0.04 1.22 1.19 1uubA9 GLY 10 H 0.01 0.09 -0.08 -0.55 8.43 7.90 1uubA9 GLY 10 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1uubA9 GLY 10 HA3 -0.02 0.17 0.52 -0.51 4.01 4.17 1uubA9 PRO 11 HA -0.01 0.12 0.39 -0.51 4.44 4.44 1uubA9 PRO 11 HB2 0.04 0.02 -0.06 -0.04 2.28 2.23 1uubA9 PRO 11 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1uubA9 PRO 11 HG2 0.10 0.03 0.03 -0.04 2.03 2.15 1uubA9 PRO 11 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1uubA9 PRO 11 HD2 0.07 -0.00 0.06 -0.04 3.68 3.77 1uubA9 PRO 11 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 1uubA9 CYS 12 H -0.01 0.11 0.08 -0.55 8.50 8.13 1uubA9 CYS 12 HA -0.03 0.01 0.37 -0.75 4.58 4.18 1uubA9 CYS 12 HB2 -0.11 -0.02 -0.34 -0.04 2.97 2.46 1uubA9 CYS 12 HB3 -0.07 0.36 -0.23 -0.04 2.97 2.99 1uubA9 ARG 13 H -0.08 0.71 -0.30 -0.55 8.46 8.24 1uubA9 ARG 13 HA -0.06 0.16 0.62 -0.75 4.34 4.31 1uubA9 ARG 13 HB2 -0.09 -0.19 0.18 -0.04 1.90 1.76 1uubA9 ARG 13 HB3 -0.11 0.10 -0.08 -0.04 1.80 1.67 1uubA9 ARG 13 HG2 -0.27 -0.25 0.05 -0.04 1.67 1.16 1uubA9 ARG 13 HG3 -0.21 0.08 -0.03 -0.04 1.67 1.46 1uubA9 ARG 13 HD2 -0.10 -0.01 -0.20 -0.04 3.22 2.87 1uubA9 ARG 13 HD3 -0.14 0.00 -0.01 -0.04 3.22 3.02 1uubA9 ALA 14 H -0.06 0.01 0.07 -0.55 8.40 7.87 1uubA9 ALA 14 HA -0.03 0.21 0.65 -0.75 4.34 4.41 1uubA9 ALA 14 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1uubA9 ALA 15 H -0.05 0.04 0.01 -0.55 8.40 7.85 1uubA9 ALA 15 HA -0.06 0.10 0.37 -0.75 4.34 4.01 1uubA9 ALA 15 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.26 1uubA9 ILE 16 H -0.10 0.49 0.23 -0.55 8.25 8.32 1uubA9 ILE 16 HA -0.02 0.13 0.89 -0.75 4.18 4.42 1uubA9 ILE 16 HB -0.06 0.05 0.10 -0.04 1.89 1.94 1uubA9 ILE 16 HG12 -0.05 0.04 -0.02 -0.04 1.49 1.42 1uubA9 ILE 16 HG13 -0.11 -0.16 -0.07 -0.04 1.21 0.83 1uubA9 ILE 16 HG23 0.02 0.00 0.01 -0.04 0.93 0.91 1uubA9 ILE 16 HD13 -0.21 -0.01 -0.04 -0.04 0.88 0.58 1uubA9 ILE 17 H 0.01 0.18 0.13 -0.55 8.25 8.02 1uubA9 ILE 17 HA 0.01 0.07 0.54 -0.75 4.18 4.05 1uubA9 ILE 17 HB 0.05 0.09 -0.20 -0.04 1.89 1.79 1uubA9 ILE 17 HG12 0.11 0.05 -0.08 -0.04 1.49 1.53 1uubA9 ILE 17 HG13 0.16 -0.22 0.12 -0.04 1.21 1.23 1uubA9 ILE 17 HG23 0.06 0.01 -0.07 -0.04 0.93 0.89 1uubA9 ILE 17 HD13 0.15 0.01 -0.26 -0.04 0.88 0.73 1uubA9 ARG 18 H 0.15 -0.07 0.21 -0.55 8.46 8.20 1uubA9 ARG 18 HA 0.24 0.14 0.41 -0.75 4.34 4.38 1uubA9 ARG 18 HB2 0.04 0.10 -0.14 -0.04 1.90 1.86 1uubA9 ARG 18 HB3 0.12 0.01 0.22 -0.04 1.80 2.11 1uubA9 ARG 18 HG2 -0.00 0.06 0.06 -0.04 1.67 1.76 1uubA9 ARG 18 HG3 0.04 -0.03 0.30 -0.04 1.67 1.94 1uubA9 ARG 18 HD2 -0.04 -0.03 0.07 -0.04 3.22 3.19 1uubA9 ARG 18 HD3 0.06 0.01 0.18 -0.04 3.22 3.43 1uubA9 TYR 19 H 0.37 0.63 0.35 -0.55 8.29 9.09 1uubA9 TYR 19 HA 0.22 0.44 1.10 -0.75 4.56 5.57 1uubA9 TYR 19 HB2 0.21 -0.08 -0.47 -0.04 3.06 2.68 1uubA9 TYR 19 HB3 0.16 0.05 -0.10 -0.04 2.98 3.04 1uubA9 TYR 19 HD2 0.09 -0.20 -0.42 -0.04 7.15 6.58 1uubA9 TYR 19 HE2 0.04 -0.02 -0.10 -0.04 6.85 6.73 1uubA9 PHE 20 H 0.23 0.47 -0.29 -0.55 8.34 8.19 1uubA9 PHE 20 HA 0.33 0.19 0.71 -0.75 4.62 5.09 1uubA9 PHE 20 HB2 -0.64 0.06 -0.06 -0.04 3.15 2.47 1uubA9 PHE 20 HB3 0.37 -0.12 -0.47 -0.04 3.06 2.79 1uubA9 PHE 20 HD2 0.06 -0.05 -0.29 -0.04 7.28 6.96 1uubA9 PHE 20 HE2 0.01 0.10 -0.19 -0.04 7.38 7.26 1uubA9 PHE 20 HZ -0.01 0.04 -0.17 -0.04 7.32 7.13 1uubA9 TYR 21 H 0.51 0.25 -0.10 -0.55 8.29 8.39 1uubA9 TYR 21 HA -0.15 0.23 0.94 -0.75 4.56 4.83 1uubA9 TYR 21 HB2 0.04 -0.05 0.09 -0.04 3.06 3.10 1uubA9 TYR 21 HB3 0.03 0.00 0.13 -0.04 2.98 3.10 1uubA9 TYR 21 HD2 -0.04 0.01 0.09 -0.04 7.15 7.17 1uubA9 TYR 21 HE2 -0.05 -0.09 -0.09 -0.04 6.85 6.58 1uubA9 ASN 22 H -0.61 0.20 -0.91 -0.55 8.53 6.66 1uubA9 ASN 22 HA 0.04 0.29 0.59 -0.75 4.76 4.93 1uubA9 ASN 22 HB2 -0.87 0.02 -0.31 -0.04 2.88 1.68 1uubA9 ASN 22 HB3 -0.38 -0.14 -0.09 -0.04 2.79 2.15 1uubA9 ASN 22 HD21 0.13 0.06 -0.04 -0.04 7.03 7.13 1uubA9 ASN 22 HD22 0.34 0.13 -0.13 -0.04 7.74 8.03 1uubA9 ALA 23 H -0.02 0.96 0.01 -0.55 8.40 8.80 1uubA9 ALA 23 HA -0.21 -0.02 0.34 -0.75 4.34 3.69 1uubA9 ALA 23 HB3 0.17 0.14 0.21 -0.04 1.41 1.89 1uubA9 LYS 24 H -0.10 0.50 -0.46 -0.55 8.42 7.81 1uubA9 LYS 24 HA -0.02 0.24 0.89 -0.75 4.32 4.67 1uubA9 LYS 24 HB2 -0.00 -0.03 -0.08 -0.04 1.87 1.71 1uubA9 LYS 24 HB3 -0.01 0.01 -0.09 -0.04 1.79 1.65 1uubA9 LYS 24 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 1uubA9 LYS 24 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 1uubA9 LYS 24 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 1uubA9 LYS 24 HD3 0.02 -0.10 -0.42 -0.04 1.68 1.13 1uubA9 LYS 24 HE2 0.04 0.25 -0.10 -0.04 2.99 3.15 1uubA9 LYS 24 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 1uubA9 ALA 25 H -0.08 0.09 0.19 -0.55 8.40 8.04 1uubA9 ALA 25 HA -0.05 0.20 0.71 -0.75 4.34 4.45 1uubA9 ALA 25 HB3 -0.07 -0.02 0.13 -0.04 1.41 1.41 1uubA9 GLY 26 H -0.15 0.03 0.23 -0.55 8.43 7.99 1uubA9 GLY 26 HA2 -0.13 0.05 0.34 -0.51 4.01 3.77 1uubA9 GLY 26 HA3 -0.10 0.27 0.80 -0.51 4.01 4.47 1uubA9 LEU 27 H -0.23 0.11 0.13 -0.55 8.37 7.83 1uubA9 LEU 27 HA -0.51 -0.02 -0.82 -0.75 4.35 2.25 1uubA9 LEU 27 HB2 -0.28 0.24 0.02 -0.04 1.64 1.57 1uubA9 LEU 27 HB3 -0.85 0.02 0.02 -0.04 1.64 0.79 1uubA9 LEU 27 HG -0.18 -0.15 -0.13 -0.04 1.64 1.14 1uubA9 LEU 27 HD13 -0.09 0.01 -0.38 -0.04 0.93 0.42 1uubA9 LEU 27 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 1uubA9 CYS 28 H -0.32 0.16 -0.79 -0.55 8.50 7.01 1uubA9 CYS 28 HA -0.35 0.23 1.00 -0.75 4.58 4.71 1uubA9 CYS 28 HB2 -0.16 0.03 0.02 -0.04 2.97 2.82 1uubA9 CYS 28 HB3 -0.12 0.01 -0.02 -0.04 2.97 2.80 1uubA9 GLN 29 H -0.53 0.83 0.11 -0.55 8.47 8.33 1uubA9 GLN 29 HA -0.32 0.21 0.72 -0.75 4.36 4.22 1uubA9 GLN 29 HB2 -1.14 -0.10 -0.34 -0.04 2.15 0.53 1uubA9 GLN 29 HB3 -1.22 -0.00 0.04 -0.04 2.02 0.79 1uubA9 GLN 29 HG2 -0.22 0.07 0.03 -0.04 2.40 2.25 1uubA9 GLN 29 HG3 -0.12 0.02 -0.04 -0.04 2.39 2.21 1uubA9 GLN 29 HE21 0.17 0.01 0.01 -0.04 6.97 7.11 1uubA9 GLN 29 HE22 0.12 0.03 0.02 -0.04 7.69 7.83 1uubA9 THR 30 H 0.24 0.25 0.14 -0.55 8.28 8.36 1uubA9 THR 30 HA 0.36 0.25 1.07 -0.75 4.39 5.32 1uubA9 THR 30 HB 0.19 -0.07 0.10 -0.04 4.32 4.50 1uubA9 THR 30 HG23 -0.05 0.02 -0.22 -0.04 1.22 0.93 1uubA9 PHE 31 H 0.42 -0.02 0.09 -0.55 8.34 8.28 1uubA9 PHE 31 HA 0.09 0.13 0.35 -0.75 4.62 4.44 1uubA9 PHE 31 HB2 -0.03 0.09 -0.15 -0.04 3.15 3.01 1uubA9 PHE 31 HB3 -0.08 0.10 -0.37 -0.04 3.06 2.67 1uubA9 PHE 31 HD2 0.19 -0.04 -0.46 -0.04 7.28 6.93 1uubA9 PHE 31 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.41 1uubA9 PHE 31 HZ 0.02 -0.07 0.01 -0.04 7.32 7.24 1uubA9 VAL 32 H -0.03 -0.16 -0.04 -0.55 8.24 7.46 1uubA9 VAL 32 HA -0.43 -0.03 0.25 -0.75 4.13 3.17 1uubA9 VAL 32 HB -0.07 -0.13 -0.98 -0.04 2.12 0.90 1uubA9 VAL 32 HG13 0.06 0.03 -0.32 -0.04 0.97 0.71 1uubA9 VAL 32 HG23 -0.03 0.07 -0.31 -0.04 0.95 0.64 1uubA9 TYR 33 H -0.19 0.59 0.44 -0.55 8.29 8.58 1uubA9 TYR 33 HA -0.22 0.23 0.32 -0.75 4.56 4.13 1uubA9 TYR 33 HB2 -0.18 -0.04 0.08 -0.04 3.06 2.88 1uubA9 TYR 33 HB3 -0.34 0.21 -0.77 -0.04 2.98 2.03 1uubA9 TYR 33 HD2 -0.12 -0.03 -0.21 -0.04 7.15 6.76 1uubA9 TYR 33 HE2 -0.07 -0.21 -0.17 -0.04 6.85 6.36 1uubA9 GLY 34 H -0.26 0.14 0.00 -0.55 8.43 7.77 1uubA9 GLY 34 HA2 -0.24 0.22 0.21 -0.51 4.01 3.70 1uubA9 GLY 34 HA3 -0.49 0.05 0.76 -0.51 4.01 3.82 1uubA9 GLY 35 H -0.64 0.14 -0.02 -0.55 8.43 7.36 1uubA9 GLY 35 HA2 -0.15 0.07 0.28 -0.51 4.01 3.70 1uubA9 GLY 35 HA3 -0.12 0.03 0.26 -0.51 4.01 3.67 1uubA9 CYS 36 H 0.61 -0.02 -0.06 -0.55 8.50 8.48 1uubA9 CYS 36 HA 0.07 0.15 0.54 -0.75 4.58 4.58 1uubA9 CYS 36 HB2 0.07 0.16 0.06 -0.04 2.97 3.22 1uubA9 CYS 36 HB3 0.05 -0.20 0.24 -0.04 2.97 3.01 1uubA9 ARG 37 H 0.05 0.20 0.13 -0.55 8.46 8.28 1uubA9 ARG 37 HA -0.03 0.27 0.70 -0.75 4.34 4.53 1uubA9 ARG 37 HB2 -0.04 0.08 0.17 -0.04 1.90 2.07 1uubA9 ARG 37 HB3 -0.02 0.03 0.10 -0.04 1.80 1.88 1uubA9 ARG 37 HG2 -0.07 -0.24 -0.08 -0.04 1.67 1.24 1uubA9 ARG 37 HG3 -0.06 0.08 0.04 -0.04 1.67 1.69 1uubA9 ARG 37 HD2 -0.07 0.05 0.02 -0.04 3.22 3.17 1uubA9 ARG 37 HD3 -0.03 0.06 0.04 -0.04 3.22 3.25 1uubA9 ALA 38 H 0.14 0.03 -0.78 -0.55 8.40 7.25 1uubA9 ALA 38 HA -0.20 -0.04 0.13 -0.75 4.34 3.48 1uubA9 ALA 38 HB3 -0.79 0.06 -0.13 -0.04 1.41 0.51 1uubA9 LYS 39 H -0.05 -0.08 -0.70 -0.55 8.42 7.04 1uubA9 LYS 39 HA -0.22 0.02 0.20 -0.75 4.32 3.56 1uubA9 LYS 39 HB2 -0.13 -0.05 -0.02 -0.04 1.87 1.63 1uubA9 LYS 39 HB3 -0.05 0.11 -0.08 -0.04 1.79 1.73 1uubA9 LYS 39 HG2 -0.30 -0.08 0.06 -0.04 1.46 1.09 1uubA9 LYS 39 HG3 -0.79 0.04 0.18 -0.04 1.46 0.85 1uubA9 LYS 39 HD2 -0.41 0.02 0.03 -0.04 1.69 1.29 1uubA9 LYS 39 HD3 -1.09 -0.03 0.03 -0.04 1.68 0.55 1uubA9 LYS 39 HE2 -0.54 -0.02 0.00 -0.04 2.99 2.39 1uubA9 LYS 39 HE3 -0.11 0.04 -0.01 -0.04 2.99 2.88 1uubA9 SER 40 H -0.16 0.33 -0.47 -0.55 8.46 7.61 1uubA9 SER 40 HA -0.09 0.01 0.33 -0.75 4.49 3.98 1uubA9 SER 40 HB2 -0.05 -0.09 -0.10 -0.04 3.95 3.67 1uubA9 SER 40 HB3 -0.10 0.16 0.06 -0.04 3.93 4.01 1uubA9 ASN 41 H -0.35 0.34 -0.80 -0.55 8.53 7.18 1uubA9 ASN 41 HA 0.52 0.06 0.42 -0.75 4.76 5.01 1uubA9 ASN 41 HB2 -0.42 0.10 0.15 -0.04 2.88 2.68 1uubA9 ASN 41 HB3 0.58 0.01 0.16 -0.04 2.79 3.50 1uubA9 ASN 41 HD21 -0.20 0.01 0.10 -0.04 7.03 6.91 1uubA9 ASN 41 HD22 0.47 -0.17 0.18 -0.04 7.74 8.18 1uubA9 ASN 42 H 0.60 0.01 0.11 -0.55 8.53 8.70 1uubA9 ASN 42 HA 0.14 -0.08 0.44 -0.75 4.76 4.50 1uubA9 ASN 42 HB2 -0.26 0.19 -0.12 -0.04 2.88 2.64 1uubA9 ASN 42 HB3 -0.33 0.29 0.26 -0.04 2.79 2.96 1uubA9 ASN 42 HD21 -0.28 0.09 -0.28 -0.04 7.03 6.52 1uubA9 ASN 42 HD22 -0.14 -0.06 -0.16 -0.04 7.74 7.34 1uubA9 PHE 43 H 0.39 0.46 0.28 -0.55 8.34 8.92 1uubA9 PHE 43 HA 0.05 0.27 0.79 -0.75 4.62 4.97 1uubA9 PHE 43 HB2 0.18 0.01 -0.04 -0.04 3.15 3.26 1uubA9 PHE 43 HB3 0.08 -0.24 0.16 -0.04 3.06 3.02 1uubA9 PHE 43 HD2 0.15 -0.09 -0.11 -0.04 7.28 7.18 1uubA9 PHE 43 HE2 0.12 -0.03 -0.06 -0.04 7.38 7.38 1uubA9 PHE 43 HZ 0.08 0.10 -0.02 -0.04 7.32 7.43 1uubA9 LYS 44 H 0.19 0.04 0.18 -0.55 8.42 8.28 1uubA9 LYS 44 HA -0.69 0.09 0.57 -0.75 4.32 3.53 1uubA9 LYS 44 HB2 -0.15 0.09 -0.30 -0.04 1.87 1.47 1uubA9 LYS 44 HB3 -0.19 0.01 0.05 -0.04 1.79 1.61 1uubA9 LYS 44 HG2 -0.71 -0.01 0.21 -0.04 1.46 0.90 1uubA9 LYS 44 HG3 -0.63 -0.01 0.17 -0.04 1.46 0.94 1uubA9 LYS 44 HD2 -0.12 0.03 0.03 -0.04 1.69 1.60 1uubA9 LYS 44 HD3 -0.14 -0.01 0.04 -0.04 1.68 1.53 1uubA9 LYS 44 HE2 -0.05 0.02 0.03 -0.04 2.99 2.94 1uubA9 LYS 44 HE3 -0.13 -0.01 0.05 -0.04 2.99 2.86 1uubA9 SER 45 H 0.13 0.09 0.23 -0.55 8.46 8.36 1uubA9 SER 45 HA 0.08 0.27 0.64 -0.75 4.49 4.73 1uubA9 SER 45 HB2 -0.01 0.24 -0.13 -0.04 3.95 4.01 1uubA9 SER 45 HB3 0.04 -0.13 0.02 -0.04 3.93 3.82 1uubA9 ALA 46 H 0.08 0.27 0.18 -0.55 8.40 8.37 1uubA9 ALA 46 HA 0.08 0.15 0.43 -0.75 4.34 4.25 1uubA9 ALA 46 HB3 0.04 0.06 0.09 -0.04 1.41 1.56 1uubA9 GLU 47 H 0.04 0.07 -0.09 -0.55 8.60 8.07 1uubA9 GLU 47 HA 0.01 0.18 0.40 -0.75 4.29 4.12 1uubA9 GLU 47 HB2 0.01 0.10 0.02 -0.04 2.09 2.17 1uubA9 GLU 47 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1uubA9 GLU 47 HG2 0.03 -0.14 0.06 -0.04 2.34 2.24 1uubA9 GLU 47 HG3 0.03 0.02 -0.06 -0.04 2.34 2.28 1uubA9 ASP 48 H 0.03 -0.04 -0.38 -0.55 8.40 7.47 1uubA9 ASP 48 HA -0.10 0.16 0.38 -0.75 4.63 4.33 1uubA9 ASP 48 HB2 0.10 0.01 0.26 -0.04 2.71 3.03 1uubA9 ASP 48 HB3 0.08 0.11 0.03 -0.04 2.70 2.88 1uubA9 CYS 49 H 0.05 0.62 0.04 -0.55 8.50 8.66 1uubA9 CYS 49 HA 0.07 0.03 0.26 -0.75 4.58 4.19 1uubA9 CYS 49 HB2 0.15 0.15 0.13 -0.04 2.97 3.36 1uubA9 CYS 49 HB3 0.13 0.10 0.06 -0.04 2.97 3.22 1uubA9 MET 50 H 0.01 0.36 -0.52 -0.55 8.47 7.77 1uubA9 MET 50 HA 0.00 0.01 0.52 -0.75 4.52 4.30 1uubA9 MET 50 HB2 -0.00 0.09 0.15 -0.04 2.15 2.34 1uubA9 MET 50 HB3 -0.02 0.02 -0.13 -0.04 2.03 1.86 1uubA9 MET 50 HG2 0.05 0.00 -0.04 -0.04 2.63 2.61 1uubA9 MET 50 HG3 0.06 0.05 0.03 -0.04 2.56 2.66 1uubA9 MET 50 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1uubA9 ARG 51 H -0.10 0.51 -0.05 -0.55 8.46 8.26 1uubA9 ARG 51 HA -0.09 -0.04 0.38 -0.75 4.34 3.84 1uubA9 ARG 51 HB2 -0.07 -0.01 0.07 -0.04 1.90 1.84 1uubA9 ARG 51 HB3 -0.06 -0.03 0.13 -0.04 1.80 1.80 1uubA9 ARG 51 HG2 -0.05 -0.11 0.01 -0.04 1.67 1.47 1uubA9 ARG 51 HG3 -0.14 0.13 0.46 -0.04 1.67 2.08 1uubA9 ARG 51 HD2 -0.46 0.15 -0.06 -0.04 3.22 2.81 1uubA9 ARG 51 HD3 -0.11 -0.02 -0.12 -0.04 3.22 2.93 1uubA9 THR 52 H -0.28 0.36 -0.40 -0.55 8.28 7.41 1uubA9 THR 52 HA -0.17 0.10 0.55 -0.75 4.39 4.11 1uubA9 THR 52 HB -0.29 -0.02 0.11 -0.04 4.32 4.08 1uubA9 THR 52 HG23 0.13 -0.00 -0.05 -0.04 1.22 1.25 1uubA9 CYS 53 H -0.44 0.37 0.12 -0.55 8.50 8.00 1uubA9 CYS 53 HA -0.35 0.15 0.71 -0.75 4.58 4.33 1uubA9 CYS 53 HB2 -0.55 -0.01 0.07 -0.04 2.97 2.44 1uubA9 CYS 53 HB3 -1.03 -0.01 0.18 -0.04 2.97 2.07 1uubA9 GLY 54 H -0.39 0.12 0.24 -0.55 8.43 7.85 1uubA9 GLY 54 HA2 -0.02 -0.15 0.43 -0.51 4.01 3.76 1uubA9 GLY 54 HA3 0.00 0.08 0.57 -0.51 4.01 4.15 1uubA9 GLY 55 H -0.12 0.59 0.02 -0.55 8.43 8.38 1uubA9 GLY 55 HA2 -0.04 0.17 0.76 -0.51 4.01 4.40 1uubA9 GLY 55 HA3 -0.07 -0.01 0.21 -0.51 4.01 3.63 1uubA9 ALA 56 H -0.07 0.19 -0.00 -0.55 8.40 7.97 1uubA9 ALA 56 HA -0.03 0.20 0.59 -0.75 4.34 4.35 1uubA9 ALA 56 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43