============================================================================= 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 -2.459 2.210 6.837 -99.200 -91.000 TYR 8 0.840 4.208 6.814 3.251 -99.200 -91.000 TYR 19 0.840 -7.490 -4.035 -6.488 -99.200 -91.000 PHE 20 1.000 -4.996 4.651 -2.845 -99.200 -91.000 TYR 21 0.840 -12.195 3.008 1.345 -99.200 -91.000 PHE 31 1.000 -0.880 1.297 -0.659 -99.200 -91.000 TYR 33 0.840 6.290 -3.267 0.583 -99.200 -91.000 PHE 43 1.000 -7.040 -2.196 0.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uubA12 ASP 1 HA 0.01 0.07 -0.08 -0.75 4.63 3.88 1uubA12 ASP 1 HB2 0.36 -0.10 0.01 -0.04 2.71 2.95 1uubA12 ASP 1 HB3 0.37 0.05 -0.05 -0.04 2.70 3.02 1uubA12 PHE 2 H 0.28 -0.08 0.17 -0.55 8.34 8.15 1uubA12 PHE 2 HA -0.02 0.20 0.90 -0.75 4.62 4.94 1uubA12 PHE 2 HB2 0.06 -0.06 0.07 -0.04 3.15 3.18 1uubA12 PHE 2 HB3 0.12 0.02 -0.03 -0.04 3.06 3.13 1uubA12 PHE 2 HD2 0.08 -0.09 -0.18 -0.04 7.28 7.04 1uubA12 PHE 2 HE2 0.04 -0.06 -0.04 -0.04 7.38 7.28 1uubA12 PHE 2 HZ 0.02 -0.09 -0.11 -0.04 7.32 7.10 1uubA12 CYS 3 H 0.23 -0.16 0.23 -0.55 8.50 8.25 1uubA12 CYS 3 HA 0.51 0.18 0.93 -0.75 4.58 5.45 1uubA12 CYS 3 HB2 0.20 -0.03 0.03 -0.04 2.97 3.13 1uubA12 CYS 3 HB3 0.42 0.01 0.04 -0.04 2.97 3.40 1uubA12 LEU 4 H 0.12 -0.04 0.18 -0.55 8.37 8.08 1uubA12 LEU 4 HA 0.13 -0.05 0.77 -0.75 4.35 4.44 1uubA12 LEU 4 HB2 0.06 0.05 -0.04 -0.04 1.64 1.66 1uubA12 LEU 4 HB3 0.09 0.01 0.07 -0.04 1.64 1.76 1uubA12 LEU 4 HG 0.09 -0.16 0.13 -0.04 1.64 1.65 1uubA12 LEU 4 HD13 0.05 0.03 -0.01 -0.04 0.93 0.95 1uubA12 LEU 4 HD23 0.12 0.03 -0.15 -0.04 0.89 0.84 1uubA12 GLU 5 H 0.05 -0.07 0.18 -0.55 8.60 8.21 1uubA12 GLU 5 HA -0.01 0.03 0.37 -0.75 4.29 3.93 1uubA12 GLU 5 HB2 0.05 0.05 0.16 -0.04 2.09 2.31 1uubA12 GLU 5 HB3 0.02 0.07 0.02 -0.04 1.99 2.06 1uubA12 GLU 5 HG2 0.02 0.03 0.08 -0.04 2.34 2.42 1uubA12 GLU 5 HG3 0.04 -0.09 0.09 -0.04 2.34 2.34 1uubA12 PRO 6 HA -0.18 0.07 0.33 -0.51 4.44 4.16 1uubA12 PRO 6 HB2 -0.20 0.01 0.07 -0.04 2.28 2.11 1uubA12 PRO 6 HB3 -0.11 0.01 0.10 -0.04 2.02 1.97 1uubA12 PRO 6 HG2 -0.10 -0.00 0.10 -0.04 2.03 1.99 1uubA12 PRO 6 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 1uubA12 PRO 6 HD2 -0.03 0.01 0.22 -0.04 3.68 3.84 1uubA12 PRO 6 HD3 -0.05 0.12 0.17 -0.04 3.65 3.85 1uubA12 PRO 7 HA -0.34 0.09 0.36 -0.51 4.44 4.03 1uubA12 PRO 7 HB2 -0.69 -0.02 -0.13 -0.04 2.28 1.40 1uubA12 PRO 7 HB3 -1.86 0.07 -0.12 -0.04 2.02 0.07 1uubA12 PRO 7 HG2 -3.39 -0.08 -0.13 -0.04 2.03 -1.60 1uubA12 PRO 7 HG3 -1.40 0.07 -0.18 -0.04 2.03 0.47 1uubA12 PRO 7 HD2 -0.52 -0.01 0.11 -0.04 3.68 3.21 1uubA12 PRO 7 HD3 -0.52 0.32 0.07 -0.04 3.65 3.49 1uubA12 TYR 8 H 0.38 0.16 0.15 -0.55 8.29 8.43 1uubA12 TYR 8 HA 0.03 0.01 0.46 -0.75 4.56 4.30 1uubA12 TYR 8 HB2 0.11 0.05 0.14 -0.04 3.06 3.31 1uubA12 TYR 8 HB3 0.06 -0.10 -0.01 -0.04 2.98 2.89 1uubA12 TYR 8 HD2 0.00 -0.01 0.08 -0.04 7.15 7.18 1uubA12 TYR 8 HE2 0.02 -0.00 0.01 -0.04 6.85 6.83 1uubA12 THR 9 H 0.05 0.09 0.18 -0.55 8.28 8.05 1uubA12 THR 9 HA 0.04 0.42 0.81 -0.75 4.39 4.91 1uubA12 THR 9 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1uubA12 THR 9 HG23 0.13 0.04 -0.08 -0.04 1.22 1.26 1uubA12 GLY 10 H 0.04 -0.06 -0.01 -0.55 8.43 7.86 1uubA12 GLY 10 HA2 -0.03 0.23 0.45 -0.51 4.01 4.15 1uubA12 GLY 10 HA3 -0.07 -0.04 0.48 -0.51 4.01 3.87 1uubA12 PRO 11 HA 0.09 0.11 0.53 -0.51 4.44 4.66 1uubA12 PRO 11 HB2 0.09 -0.02 -0.10 -0.04 2.28 2.21 1uubA12 PRO 11 HB3 0.28 0.03 0.06 -0.04 2.02 2.35 1uubA12 PRO 11 HG2 0.13 0.05 -0.05 -0.04 2.03 2.12 1uubA12 PRO 11 HG3 0.48 -0.01 -0.01 -0.04 2.03 2.45 1uubA12 PRO 11 HD2 0.01 0.08 -0.29 -0.04 3.68 3.44 1uubA12 PRO 11 HD3 0.09 -0.03 -0.14 -0.04 3.65 3.52 1uubA12 CYS 12 H -0.01 0.23 -0.04 -0.55 8.50 8.13 1uubA12 CYS 12 HA 0.00 0.22 0.93 -0.75 4.58 4.98 1uubA12 CYS 12 HB2 -0.00 -0.41 0.16 -0.04 2.97 2.68 1uubA12 CYS 12 HB3 0.00 0.03 0.05 -0.04 2.97 3.01 1uubA12 ARG 13 H -0.11 -0.06 0.26 -0.55 8.46 8.01 1uubA12 ARG 13 HA -0.06 0.13 0.49 -0.75 4.34 4.15 1uubA12 ARG 13 HB2 -0.25 -0.09 -0.44 -0.04 1.90 1.09 1uubA12 ARG 13 HB3 -0.12 -0.18 0.09 -0.04 1.80 1.55 1uubA12 ARG 13 HG2 -0.05 0.09 -0.03 -0.04 1.67 1.64 1uubA12 ARG 13 HG3 -0.09 -0.19 0.04 -0.04 1.67 1.39 1uubA12 ARG 13 HD2 -0.06 0.04 -0.00 -0.04 3.22 3.16 1uubA12 ARG 13 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1uubA12 ALA 14 H -0.10 -0.01 0.01 -0.55 8.40 7.76 1uubA12 ALA 14 HA -0.05 0.19 0.56 -0.75 4.34 4.28 1uubA12 ALA 14 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 1uubA12 ALA 15 H -0.08 0.07 0.09 -0.55 8.40 7.94 1uubA12 ALA 15 HA -0.10 0.48 0.69 -0.75 4.34 4.65 1uubA12 ALA 15 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.28 1uubA12 ILE 16 H -0.13 0.65 0.31 -0.55 8.25 8.53 1uubA12 ILE 16 HA -0.04 0.08 0.94 -0.75 4.18 4.40 1uubA12 ILE 16 HB -0.06 0.18 0.18 -0.04 1.89 2.14 1uubA12 ILE 16 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.34 1uubA12 ILE 16 HG13 -0.09 0.05 -0.34 -0.04 1.21 0.80 1uubA12 ILE 16 HG23 0.01 -0.03 0.05 -0.04 0.93 0.93 1uubA12 ILE 16 HD13 -0.36 0.07 -0.01 -0.04 0.88 0.54 1uubA12 ILE 17 H -0.01 0.15 0.14 -0.55 8.25 7.98 1uubA12 ILE 17 HA -0.04 0.11 0.60 -0.75 4.18 4.10 1uubA12 ILE 17 HB 0.02 0.06 -0.19 -0.04 1.89 1.75 1uubA12 ILE 17 HG12 0.08 0.04 -0.07 -0.04 1.49 1.49 1uubA12 ILE 17 HG13 0.11 -0.23 0.16 -0.04 1.21 1.21 1uubA12 ILE 17 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 1uubA12 ILE 17 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 1uubA12 ARG 18 H 0.06 0.00 0.25 -0.55 8.46 8.22 1uubA12 ARG 18 HA 0.12 0.10 0.38 -0.75 4.34 4.19 1uubA12 ARG 18 HB2 -0.07 -0.05 -0.11 -0.04 1.90 1.63 1uubA12 ARG 18 HB3 -0.02 0.17 0.37 -0.04 1.80 2.28 1uubA12 ARG 18 HG2 -0.03 0.31 0.30 -0.04 1.67 2.21 1uubA12 ARG 18 HG3 -0.05 -0.03 0.01 -0.04 1.67 1.55 1uubA12 ARG 18 HD2 -0.09 -0.03 0.08 -0.04 3.22 3.14 1uubA12 ARG 18 HD3 -0.20 -0.03 0.18 -0.04 3.22 3.13 1uubA12 TYR 19 H 0.15 0.71 0.40 -0.55 8.29 9.00 1uubA12 TYR 19 HA 0.07 0.51 0.92 -0.75 4.56 5.30 1uubA12 TYR 19 HB2 0.28 -0.08 -0.32 -0.04 3.06 2.90 1uubA12 TYR 19 HB3 0.37 0.01 -0.16 -0.04 2.98 3.16 1uubA12 TYR 19 HD2 0.12 -0.14 -0.39 -0.04 7.15 6.69 1uubA12 TYR 19 HE2 0.05 -0.04 -0.10 -0.04 6.85 6.72 1uubA12 PHE 20 H 0.05 0.48 -0.33 -0.55 8.34 8.00 1uubA12 PHE 20 HA -0.51 0.18 0.69 -0.75 4.62 4.24 1uubA12 PHE 20 HB2 -0.79 0.15 -0.15 -0.04 3.15 2.31 1uubA12 PHE 20 HB3 0.10 -0.11 -0.45 -0.04 3.06 2.56 1uubA12 PHE 20 HD2 -0.00 0.12 -0.48 -0.04 7.28 6.88 1uubA12 PHE 20 HE2 -0.05 0.06 -0.15 -0.04 7.38 7.20 1uubA12 PHE 20 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1uubA12 TYR 21 H 0.67 0.41 0.06 -0.55 8.29 8.88 1uubA12 TYR 21 HA 0.17 0.05 0.79 -0.75 4.56 4.82 1uubA12 TYR 21 HB2 0.38 -0.04 0.09 -0.04 3.06 3.45 1uubA12 TYR 21 HB3 0.29 0.08 0.33 -0.04 2.98 3.63 1uubA12 TYR 21 HD2 0.08 -0.05 -0.10 -0.04 7.15 7.04 1uubA12 TYR 21 HE2 0.02 0.03 -0.10 -0.04 6.85 6.77 1uubA12 ASN 22 H -0.44 0.61 0.19 -0.55 8.53 8.34 1uubA12 ASN 22 HA 0.18 0.26 0.92 -0.75 4.76 5.36 1uubA12 ASN 22 HB2 -0.49 -0.04 -0.03 -0.04 2.88 2.29 1uubA12 ASN 22 HB3 -0.27 0.05 0.24 -0.04 2.79 2.77 1uubA12 ASN 22 HD21 0.10 0.02 -0.00 -0.04 7.03 7.10 1uubA12 ASN 22 HD22 0.32 0.14 0.02 -0.04 7.74 8.18 1uubA12 ALA 23 H 0.06 0.47 0.36 -0.55 8.40 8.74 1uubA12 ALA 23 HA -0.07 0.03 0.49 -0.75 4.34 4.03 1uubA12 ALA 23 HB3 0.10 0.00 0.14 -0.04 1.41 1.61 1uubA12 LYS 24 H -0.08 0.16 -0.87 -0.55 8.42 7.07 1uubA12 LYS 24 HA -0.01 0.19 0.63 -0.75 4.32 4.37 1uubA12 LYS 24 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 1uubA12 LYS 24 HB3 -0.03 0.03 0.04 -0.04 1.79 1.78 1uubA12 LYS 24 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.43 1uubA12 LYS 24 HG3 -0.00 0.04 0.01 -0.04 1.46 1.47 1uubA12 LYS 24 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 1uubA12 LYS 24 HD3 0.03 0.06 -0.03 -0.04 1.68 1.69 1uubA12 LYS 24 HE2 0.01 -0.12 -0.68 -0.04 2.99 2.16 1uubA12 LYS 24 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 1uubA12 ALA 25 H -0.11 -0.14 0.03 -0.55 8.40 7.63 1uubA12 ALA 25 HA -0.03 0.16 0.49 -0.75 4.34 4.20 1uubA12 ALA 25 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.26 1uubA12 GLY 26 H -0.20 -0.00 0.37 -0.55 8.43 8.04 1uubA12 GLY 26 HA2 -0.01 0.19 0.76 -0.51 4.01 4.44 1uubA12 GLY 26 HA3 -0.48 0.06 0.27 -0.51 4.01 3.35 1uubA12 LEU 27 H -0.27 -0.07 0.20 -0.55 8.37 7.69 1uubA12 LEU 27 HA -0.13 0.13 0.69 -0.75 4.35 4.28 1uubA12 LEU 27 HB2 -0.15 0.08 -0.04 -0.04 1.64 1.49 1uubA12 LEU 27 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 1uubA12 LEU 27 HG -0.18 -0.13 0.15 -0.04 1.64 1.44 1uubA12 LEU 27 HD13 -0.20 0.01 -0.13 -0.04 0.93 0.57 1uubA12 LEU 27 HD23 -0.09 0.02 -0.09 -0.04 0.89 0.69 1uubA12 CYS 28 H -0.10 0.13 0.17 -0.55 8.50 8.15 1uubA12 CYS 28 HA -0.08 0.12 0.84 -0.75 4.58 4.70 1uubA12 CYS 28 HB2 -0.07 -0.04 0.15 -0.04 2.97 2.97 1uubA12 CYS 28 HB3 0.19 0.05 0.00 -0.04 2.97 3.17 1uubA12 GLN 29 H -0.54 0.50 0.27 -0.55 8.47 8.15 1uubA12 GLN 29 HA -0.40 0.15 0.66 -0.75 4.36 4.02 1uubA12 GLN 29 HB2 -1.63 0.04 -0.06 -0.04 2.15 0.46 1uubA12 GLN 29 HB3 -1.84 -0.05 0.12 -0.04 2.02 0.21 1uubA12 GLN 29 HG2 -0.30 0.02 0.00 -0.04 2.40 2.08 1uubA12 GLN 29 HG3 -0.38 -0.02 -0.10 -0.04 2.39 1.85 1uubA12 GLN 29 HE21 0.21 0.03 0.00 -0.04 6.97 7.18 1uubA12 GLN 29 HE22 0.06 -0.05 0.07 -0.04 7.69 7.73 1uubA12 THR 30 H -0.17 0.24 0.15 -0.55 8.28 7.94 1uubA12 THR 30 HA 0.25 0.34 1.05 -0.75 4.39 5.27 1uubA12 THR 30 HB 0.15 -0.09 0.08 -0.04 4.32 4.41 1uubA12 THR 30 HG23 0.02 0.05 -0.16 -0.04 1.22 1.09 1uubA12 PHE 31 H 0.29 0.03 0.18 -0.55 8.34 8.29 1uubA12 PHE 31 HA 0.07 0.06 0.34 -0.75 4.62 4.34 1uubA12 PHE 31 HB2 -0.04 0.07 -0.30 -0.04 3.15 2.84 1uubA12 PHE 31 HB3 0.07 0.13 -0.36 -0.04 3.06 2.85 1uubA12 PHE 31 HD2 0.04 -0.08 -0.56 -0.04 7.28 6.63 1uubA12 PHE 31 HE2 -0.21 -0.07 -0.18 -0.04 7.38 6.88 1uubA12 PHE 31 HZ -0.27 0.07 -0.22 -0.04 7.32 6.86 1uubA12 VAL 32 H -0.28 -0.13 -0.03 -0.55 8.24 7.26 1uubA12 VAL 32 HA -0.67 -0.02 0.26 -0.75 4.13 2.95 1uubA12 VAL 32 HB -0.12 -0.23 -0.71 -0.04 2.12 1.02 1uubA12 VAL 32 HG13 0.06 0.05 -0.24 -0.04 0.97 0.79 1uubA12 VAL 32 HG23 -0.11 0.02 -0.25 -0.04 0.95 0.57 1uubA12 TYR 33 H -0.17 0.55 0.46 -0.55 8.29 8.58 1uubA12 TYR 33 HA -0.17 0.31 0.34 -0.75 4.56 4.28 1uubA12 TYR 33 HB2 -0.15 -0.02 0.01 -0.04 3.06 2.85 1uubA12 TYR 33 HB3 -0.29 0.20 -0.64 -0.04 2.98 2.21 1uubA12 TYR 33 HD2 -0.10 0.09 -0.17 -0.04 7.15 6.93 1uubA12 TYR 33 HE2 -0.05 0.05 -0.24 -0.04 6.85 6.57 1uubA12 GLY 34 H -0.13 0.18 -0.25 -0.55 8.43 7.68 1uubA12 GLY 34 HA2 -0.18 0.34 0.08 -0.51 4.01 3.75 1uubA12 GLY 34 HA3 -0.44 0.04 0.60 -0.51 4.01 3.71 1uubA12 GLY 35 H -1.60 0.22 -0.14 -0.55 8.43 6.37 1uubA12 GLY 35 HA2 -0.11 -0.43 0.86 -0.51 4.01 3.83 1uubA12 GLY 35 HA3 -0.15 0.15 0.35 -0.51 4.01 3.86 1uubA12 CYS 36 H 0.08 0.14 0.16 -0.55 8.50 8.34 1uubA12 CYS 36 HA 0.06 0.11 0.32 -0.75 4.58 4.32 1uubA12 CYS 36 HB2 0.09 0.15 0.35 -0.04 2.97 3.52 1uubA12 CYS 36 HB3 0.02 -0.04 0.19 -0.04 2.97 3.10 1uubA12 ARG 37 H 0.02 0.00 0.12 -0.55 8.46 8.05 1uubA12 ARG 37 HA -0.02 0.17 0.48 -0.75 4.34 4.22 1uubA12 ARG 37 HB2 -0.01 0.07 0.18 -0.04 1.90 2.10 1uubA12 ARG 37 HB3 -0.00 0.02 0.12 -0.04 1.80 1.89 1uubA12 ARG 37 HG2 -0.01 -0.14 -0.02 -0.04 1.67 1.46 1uubA12 ARG 37 HG3 0.01 0.07 0.04 -0.04 1.67 1.75 1uubA12 ARG 37 HD2 -0.01 0.06 0.02 -0.04 3.22 3.24 1uubA12 ARG 37 HD3 -0.00 0.04 0.04 -0.04 3.22 3.27 1uubA12 ALA 38 H 0.03 0.34 -1.27 -0.55 8.40 6.96 1uubA12 ALA 38 HA -0.75 0.02 0.10 -0.75 4.34 2.96 1uubA12 ALA 38 HB3 -0.70 0.02 -0.14 -0.04 1.41 0.55 1uubA12 LYS 39 H -0.02 -0.13 -0.70 -0.55 8.42 7.02 1uubA12 LYS 39 HA -0.06 -0.06 0.20 -0.75 4.32 3.64 1uubA12 LYS 39 HB2 -0.02 -0.11 -0.04 -0.04 1.87 1.66 1uubA12 LYS 39 HB3 0.04 0.35 -0.02 -0.04 1.79 2.12 1uubA12 LYS 39 HG2 0.03 -0.03 0.13 -0.04 1.46 1.56 1uubA12 LYS 39 HG3 -0.30 -0.00 0.22 -0.04 1.46 1.34 1uubA12 LYS 39 HD2 -0.55 -0.06 0.05 -0.04 1.69 1.08 1uubA12 LYS 39 HD3 -0.71 0.01 0.05 -0.04 1.68 0.99 1uubA12 LYS 39 HE2 0.16 0.01 0.01 -0.04 2.99 3.13 1uubA12 LYS 39 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1uubA12 SER 40 H -0.04 0.25 -0.64 -0.55 8.46 7.48 1uubA12 SER 40 HA 0.04 -0.02 0.28 -0.75 4.49 4.04 1uubA12 SER 40 HB2 0.21 -0.07 -0.07 -0.04 3.95 3.97 1uubA12 SER 40 HB3 0.68 0.09 -0.01 -0.04 3.93 4.65 1uubA12 ASN 41 H -0.64 0.91 0.43 -0.55 8.53 8.68 1uubA12 ASN 41 HA 0.17 -0.09 0.45 -0.75 4.76 4.54 1uubA12 ASN 41 HB2 -1.52 -0.03 0.25 -0.04 2.88 1.54 1uubA12 ASN 41 HB3 -0.14 0.10 0.18 -0.04 2.79 2.89 1uubA12 ASN 41 HD21 -0.78 0.09 -0.02 -0.04 7.03 6.27 1uubA12 ASN 41 HD22 -0.02 -0.24 0.12 -0.04 7.74 7.55 1uubA12 ASN 42 H 0.14 0.03 0.04 -0.55 8.53 8.19 1uubA12 ASN 42 HA -0.19 -0.02 0.40 -0.75 4.76 4.20 1uubA12 ASN 42 HB2 -0.22 0.50 0.17 -0.04 2.88 3.29 1uubA12 ASN 42 HB3 -0.08 0.01 -0.16 -0.04 2.79 2.51 1uubA12 ASN 42 HD21 -0.07 -0.07 -0.15 -0.04 7.03 6.71 1uubA12 ASN 42 HD22 -0.03 -0.03 -0.38 -0.04 7.74 7.27 1uubA12 PHE 43 H -0.41 0.54 0.29 -0.55 8.34 8.20 1uubA12 PHE 43 HA 0.03 0.24 0.89 -0.75 4.62 5.03 1uubA12 PHE 43 HB2 0.09 -0.30 0.13 -0.04 3.15 3.03 1uubA12 PHE 43 HB3 0.09 0.13 -0.05 -0.04 3.06 3.19 1uubA12 PHE 43 HD2 0.22 -0.05 -0.21 -0.04 7.28 7.19 1uubA12 PHE 43 HE2 0.23 0.07 -0.29 -0.04 7.38 7.34 1uubA12 PHE 43 HZ 0.31 0.01 -0.13 -0.04 7.32 7.47 1uubA12 LYS 44 H 0.16 0.08 0.20 -0.55 8.42 8.30 1uubA12 LYS 44 HA -0.63 0.15 0.81 -0.75 4.32 3.90 1uubA12 LYS 44 HB2 -0.12 0.06 -0.13 -0.04 1.87 1.64 1uubA12 LYS 44 HB3 -0.10 -0.00 0.06 -0.04 1.79 1.71 1uubA12 LYS 44 HG2 -0.36 -0.02 0.24 -0.04 1.46 1.29 1uubA12 LYS 44 HG3 -0.31 0.03 0.14 -0.04 1.46 1.28 1uubA12 LYS 44 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1uubA12 LYS 44 HD3 -0.10 0.00 0.06 -0.04 1.68 1.60 1uubA12 LYS 44 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 1uubA12 LYS 44 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1uubA12 SER 45 H 0.19 0.09 0.20 -0.55 8.46 8.40 1uubA12 SER 45 HA 0.13 0.27 0.63 -0.75 4.49 4.77 1uubA12 SER 45 HB2 0.00 0.24 -0.14 -0.04 3.95 4.02 1uubA12 SER 45 HB3 0.03 -0.13 0.02 -0.04 3.93 3.82 1uubA12 ALA 46 H 0.08 0.26 0.20 -0.55 8.40 8.39 1uubA12 ALA 46 HA 0.06 0.17 0.52 -0.75 4.34 4.34 1uubA12 ALA 46 HB3 0.04 0.07 0.11 -0.04 1.41 1.59 1uubA12 GLU 47 H 0.01 0.11 0.03 -0.55 8.60 8.20 1uubA12 GLU 47 HA -0.03 0.17 0.42 -0.75 4.29 4.09 1uubA12 GLU 47 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 1uubA12 GLU 47 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 1uubA12 GLU 47 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1uubA12 GLU 47 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1uubA12 ASP 48 H -0.02 -0.05 -0.50 -0.55 8.40 7.28 1uubA12 ASP 48 HA -0.05 0.17 0.41 -0.75 4.63 4.42 1uubA12 ASP 48 HB2 0.04 0.08 0.20 -0.04 2.71 2.98 1uubA12 ASP 48 HB3 0.11 0.08 0.07 -0.04 2.70 2.92 1uubA12 CYS 49 H -0.21 0.54 -0.01 -0.55 8.50 8.28 1uubA12 CYS 49 HA -1.78 0.05 0.29 -0.75 4.58 2.39 1uubA12 CYS 49 HB2 -0.06 0.24 0.22 -0.04 2.97 3.34 1uubA12 CYS 49 HB3 -0.06 0.12 0.09 -0.04 2.97 3.08 1uubA12 MET 50 H -0.17 0.27 -0.59 -0.55 8.47 7.42 1uubA12 MET 50 HA -0.18 0.06 0.53 -0.75 4.52 4.17 1uubA12 MET 50 HB2 -0.07 0.02 0.18 -0.04 2.15 2.24 1uubA12 MET 50 HB3 -0.07 -0.00 -0.03 -0.04 2.03 1.89 1uubA12 MET 50 HG2 -0.04 -0.00 0.02 -0.04 2.63 2.57 1uubA12 MET 50 HG3 -0.03 0.08 0.02 -0.04 2.56 2.60 1uubA12 MET 50 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.01 1uubA12 ARG 51 H -0.13 0.42 -0.08 -0.55 8.46 8.11 1uubA12 ARG 51 HA -0.06 0.06 0.46 -0.75 4.34 4.04 1uubA12 ARG 51 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 1uubA12 ARG 51 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.83 1uubA12 ARG 51 HG2 -0.02 -0.11 0.05 -0.04 1.67 1.54 1uubA12 ARG 51 HG3 -0.09 0.06 0.45 -0.04 1.67 2.06 1uubA12 ARG 51 HD2 -0.02 0.11 -0.26 -0.04 3.22 3.01 1uubA12 ARG 51 HD3 0.02 -0.03 -0.08 -0.04 3.22 3.09 1uubA12 THR 52 H -0.19 0.36 -0.30 -0.55 8.28 7.60 1uubA12 THR 52 HA 0.05 0.12 0.49 -0.75 4.39 4.29 1uubA12 THR 52 HB -0.11 -0.01 0.03 -0.04 4.32 4.20 1uubA12 THR 52 HG23 0.45 -0.01 -0.04 -0.04 1.22 1.59 1uubA12 CYS 53 H -0.26 0.36 -0.05 -0.55 8.50 8.00 1uubA12 CYS 53 HA -0.10 0.18 0.82 -0.75 4.58 4.73 1uubA12 CYS 53 HB2 -0.82 0.10 0.08 -0.04 2.97 2.29 1uubA12 CYS 53 HB3 -0.55 -0.04 0.03 -0.04 2.97 2.38 1uubA12 GLY 54 H -0.26 0.12 0.05 -0.55 8.43 7.80 1uubA12 GLY 54 HA2 -0.15 -0.05 0.42 -0.51 4.01 3.72 1uubA12 GLY 54 HA3 -0.18 0.06 0.61 -0.51 4.01 4.00 1uubA12 GLY 55 H -0.10 0.47 -0.05 -0.55 8.43 8.21 1uubA12 GLY 55 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 1uubA12 GLY 55 HA3 -0.05 0.18 0.82 -0.51 4.01 4.45 1uubA12 ALA 56 H -0.06 0.28 -0.51 -0.55 8.40 7.57 1uubA12 ALA 56 HA -0.03 0.24 0.67 -0.75 4.34 4.46 1uubA12 ALA 56 HB3 -0.05 0.06 -0.07 -0.04 1.41 1.31