============================================================================= 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 -2.325 2.917 6.037 -99.200 -91.000 TYR 8 0.840 1.910 2.273 2.303 -99.200 -91.000 TYR 19 0.840 -7.559 -4.238 -6.305 -99.200 -91.000 PHE 20 1.000 -4.992 4.614 -3.113 -99.200 -91.000 TYR 21 0.840 -11.721 2.483 1.175 -99.200 -91.000 PHE 31 1.000 -0.623 1.699 -1.327 -99.200 -91.000 TYR 33 0.840 5.898 -3.014 0.473 -99.200 -91.000 PHE 43 1.000 -6.801 -1.998 0.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uubA7 ASP 1 HA 0.29 -0.02 0.09 -0.75 4.63 4.23 1uubA7 ASP 1 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1uubA7 ASP 1 HB3 0.20 0.06 0.03 -0.04 2.70 2.94 1uubA7 PHE 2 H 0.17 0.17 -0.00 -0.55 8.34 8.12 1uubA7 PHE 2 HA -0.20 -0.03 0.29 -0.75 4.62 3.93 1uubA7 PHE 2 HB2 0.26 -0.04 0.18 -0.04 3.15 3.51 1uubA7 PHE 2 HB3 0.28 -0.08 0.07 -0.04 3.06 3.29 1uubA7 PHE 2 HD2 0.24 -0.21 -0.30 -0.04 7.28 6.97 1uubA7 PHE 2 HE2 0.09 -0.03 -0.11 -0.04 7.38 7.29 1uubA7 PHE 2 HZ 0.05 -0.08 -0.05 -0.04 7.32 7.20 1uubA7 CYS 3 H 0.07 -0.11 -0.61 -0.55 8.50 7.31 1uubA7 CYS 3 HA 0.21 0.03 0.79 -0.75 4.58 4.85 1uubA7 CYS 3 HB2 -0.14 0.07 0.03 -0.04 2.97 2.89 1uubA7 CYS 3 HB3 -0.03 -0.05 0.03 -0.04 2.97 2.88 1uubA7 LEU 4 H 0.10 -0.06 0.06 -0.55 8.37 7.93 1uubA7 LEU 4 HA 0.14 -0.14 0.57 -0.75 4.35 4.17 1uubA7 LEU 4 HB2 0.06 -0.02 -0.13 -0.04 1.64 1.51 1uubA7 LEU 4 HB3 0.10 0.10 -0.11 -0.04 1.64 1.69 1uubA7 LEU 4 HG 0.04 -0.10 -0.03 -0.04 1.64 1.51 1uubA7 LEU 4 HD13 0.03 0.03 -0.15 -0.04 0.93 0.79 1uubA7 LEU 4 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1uubA7 GLU 5 H 0.05 0.00 0.11 -0.55 8.60 8.22 1uubA7 GLU 5 HA 0.03 0.09 0.48 -0.75 4.29 4.14 1uubA7 GLU 5 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 1uubA7 GLU 5 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 1uubA7 GLU 5 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1uubA7 GLU 5 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.23 1uubA7 PRO 6 HA -0.14 0.04 0.32 -0.51 4.44 4.15 1uubA7 PRO 6 HB2 -0.05 0.04 0.12 -0.04 2.28 2.35 1uubA7 PRO 6 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 1uubA7 PRO 6 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1uubA7 PRO 6 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1uubA7 PRO 6 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1uubA7 PRO 6 HD3 -0.00 0.12 0.17 -0.04 3.65 3.89 1uubA7 PRO 7 HA -0.50 -0.21 0.39 -0.51 4.44 3.61 1uubA7 PRO 7 HB2 -1.03 0.14 -0.18 -0.04 2.28 1.16 1uubA7 PRO 7 HB3 -2.23 -0.06 -0.00 -0.04 2.02 -0.32 1uubA7 PRO 7 HG2 -1.05 0.05 -0.01 -0.04 2.03 0.98 1uubA7 PRO 7 HG3 -3.85 -0.06 -0.10 -0.04 2.03 -2.01 1uubA7 PRO 7 HD2 -0.52 0.01 0.12 -0.04 3.68 3.24 1uubA7 PRO 7 HD3 -0.75 0.27 0.06 -0.04 3.65 3.19 1uubA7 TYR 8 H -0.15 0.04 0.13 -0.55 8.29 7.75 1uubA7 TYR 8 HA 0.02 0.09 0.48 -0.75 4.56 4.39 1uubA7 TYR 8 HB2 0.06 -0.11 0.05 -0.04 3.06 3.02 1uubA7 TYR 8 HB3 0.03 0.05 0.11 -0.04 2.98 3.13 1uubA7 TYR 8 HD2 0.08 -0.08 -0.11 -0.04 7.15 7.00 1uubA7 TYR 8 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1uubA7 THR 9 H 0.13 0.09 0.17 -0.55 8.28 8.12 1uubA7 THR 9 HA 0.05 0.21 0.64 -0.75 4.39 4.54 1uubA7 THR 9 HB 0.01 0.09 0.05 -0.04 4.32 4.43 1uubA7 THR 9 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1uubA7 GLY 10 H 0.17 -0.03 -0.06 -0.55 8.43 7.97 1uubA7 GLY 10 HA2 -0.02 -0.02 0.58 -0.51 4.01 4.04 1uubA7 GLY 10 HA3 0.14 0.09 0.23 -0.51 4.01 3.95 1uubA7 PRO 11 HA 0.01 0.16 0.38 -0.51 4.44 4.48 1uubA7 PRO 11 HB2 0.01 0.00 0.18 -0.04 2.28 2.43 1uubA7 PRO 11 HB3 0.01 0.05 0.14 -0.04 2.02 2.19 1uubA7 PRO 11 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1uubA7 PRO 11 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 1uubA7 PRO 11 HD2 0.03 0.08 0.04 -0.04 3.68 3.79 1uubA7 PRO 11 HD3 0.09 -0.07 0.18 -0.04 3.65 3.81 1uubA7 CYS 12 H -0.03 0.61 -0.65 -0.55 8.50 7.89 1uubA7 CYS 12 HA -0.01 0.18 0.89 -0.75 4.58 4.88 1uubA7 CYS 12 HB2 -0.03 -0.26 -0.05 -0.04 2.97 2.59 1uubA7 CYS 12 HB3 -0.01 0.01 0.02 -0.04 2.97 2.94 1uubA7 ARG 13 H -0.09 0.41 0.37 -0.55 8.46 8.60 1uubA7 ARG 13 HA -0.05 0.18 0.89 -0.75 4.34 4.62 1uubA7 ARG 13 HB2 -0.07 -0.13 0.16 -0.04 1.90 1.82 1uubA7 ARG 13 HB3 -0.06 -0.01 -0.09 -0.04 1.80 1.59 1uubA7 ARG 13 HG2 -0.21 -0.11 -0.38 -0.04 1.67 0.93 1uubA7 ARG 13 HG3 -0.18 0.04 -0.35 -0.04 1.67 1.14 1uubA7 ARG 13 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.06 1uubA7 ARG 13 HD3 -0.08 -0.02 -0.06 -0.04 3.22 3.03 1uubA7 ALA 14 H -0.07 -0.01 0.08 -0.55 8.40 7.85 1uubA7 ALA 14 HA -0.05 0.09 0.42 -0.75 4.34 4.06 1uubA7 ALA 14 HB3 -0.05 0.01 0.19 -0.04 1.41 1.52 1uubA7 ALA 15 H -0.07 0.13 0.16 -0.55 8.40 8.07 1uubA7 ALA 15 HA -0.11 0.21 0.77 -0.75 4.34 4.46 1uubA7 ALA 15 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 1uubA7 ILE 16 H -0.13 0.48 0.15 -0.55 8.25 8.19 1uubA7 ILE 16 HA -0.05 0.09 0.91 -0.75 4.18 4.38 1uubA7 ILE 16 HB -0.07 0.30 0.19 -0.04 1.89 2.27 1uubA7 ILE 16 HG12 -0.05 -0.02 -0.04 -0.04 1.49 1.34 1uubA7 ILE 16 HG13 -0.11 -0.13 -0.59 -0.04 1.21 0.35 1uubA7 ILE 16 HG23 0.00 -0.05 0.06 -0.04 0.93 0.91 1uubA7 ILE 16 HD13 -0.21 -0.03 -0.09 -0.04 0.88 0.52 1uubA7 ILE 17 H -0.03 0.16 0.15 -0.55 8.25 7.98 1uubA7 ILE 17 HA -0.08 0.07 0.55 -0.75 4.18 3.96 1uubA7 ILE 17 HB 0.00 0.07 -0.16 -0.04 1.89 1.76 1uubA7 ILE 17 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 1uubA7 ILE 17 HG13 0.08 -0.20 0.18 -0.04 1.21 1.22 1uubA7 ILE 17 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 1uubA7 ILE 17 HD13 0.08 0.01 -0.18 -0.04 0.88 0.75 1uubA7 ARG 18 H 0.04 0.03 0.24 -0.55 8.46 8.21 1uubA7 ARG 18 HA 0.15 0.10 0.37 -0.75 4.34 4.21 1uubA7 ARG 18 HB2 -0.03 0.19 -0.04 -0.04 1.90 1.97 1uubA7 ARG 18 HB3 -0.05 0.01 0.14 -0.04 1.80 1.86 1uubA7 ARG 18 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.56 1uubA7 ARG 18 HG3 -0.05 0.01 0.29 -0.04 1.67 1.88 1uubA7 ARG 18 HD2 -0.07 -0.04 0.05 -0.04 3.22 3.12 1uubA7 ARG 18 HD3 0.01 -0.01 0.15 -0.04 3.22 3.32 1uubA7 TYR 19 H 0.15 0.70 0.41 -0.55 8.29 8.99 1uubA7 TYR 19 HA 0.09 0.36 1.14 -0.75 4.56 5.39 1uubA7 TYR 19 HB2 0.23 -0.09 -0.52 -0.04 3.06 2.64 1uubA7 TYR 19 HB3 0.35 0.05 -0.11 -0.04 2.98 3.23 1uubA7 TYR 19 HD2 0.12 -0.17 -0.43 -0.04 7.15 6.63 1uubA7 TYR 19 HE2 0.05 -0.04 -0.12 -0.04 6.85 6.71 1uubA7 PHE 20 H 0.16 0.51 -0.26 -0.55 8.34 8.20 1uubA7 PHE 20 HA -0.21 0.22 0.66 -0.75 4.62 4.54 1uubA7 PHE 20 HB2 -0.57 0.09 -0.13 -0.04 3.15 2.50 1uubA7 PHE 20 HB3 0.43 -0.15 -0.42 -0.04 3.06 2.88 1uubA7 PHE 20 HD2 -0.00 -0.04 -0.27 -0.04 7.28 6.92 1uubA7 PHE 20 HE2 -0.05 0.10 -0.21 -0.04 7.38 7.18 1uubA7 PHE 20 HZ -0.06 0.01 -0.13 -0.04 7.32 7.10 1uubA7 TYR 21 H 0.70 0.28 -0.17 -0.55 8.29 8.56 1uubA7 TYR 21 HA -0.04 0.03 0.73 -0.75 4.56 4.53 1uubA7 TYR 21 HB2 0.35 0.02 -0.03 -0.04 3.06 3.36 1uubA7 TYR 21 HB3 0.15 0.08 0.09 -0.04 2.98 3.25 1uubA7 TYR 21 HD2 -0.04 0.23 -0.01 -0.04 7.15 7.29 1uubA7 TYR 21 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.67 1uubA7 ASN 22 H -0.57 0.45 -0.50 -0.55 8.53 7.37 1uubA7 ASN 22 HA 0.08 0.29 0.81 -0.75 4.76 5.19 1uubA7 ASN 22 HB2 -0.71 -0.03 -0.11 -0.04 2.88 1.98 1uubA7 ASN 22 HB3 -0.29 0.02 0.23 -0.04 2.79 2.70 1uubA7 ASN 22 HD21 0.15 -0.01 0.02 -0.04 7.03 7.15 1uubA7 ASN 22 HD22 0.38 0.14 -0.04 -0.04 7.74 8.18 1uubA7 ALA 23 H -0.01 0.58 -0.17 -0.55 8.40 8.26 1uubA7 ALA 23 HA -0.22 -0.04 0.27 -0.75 4.34 3.60 1uubA7 ALA 23 HB3 0.20 0.03 0.13 -0.04 1.41 1.73 1uubA7 LYS 24 H -0.08 0.63 -0.33 -0.55 8.42 8.09 1uubA7 LYS 24 HA -0.02 0.22 0.88 -0.75 4.32 4.65 1uubA7 LYS 24 HB2 0.00 -0.03 -0.14 -0.04 1.87 1.67 1uubA7 LYS 24 HB3 -0.01 0.01 -0.08 -0.04 1.79 1.68 1uubA7 LYS 24 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1uubA7 LYS 24 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1uubA7 LYS 24 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1uubA7 LYS 24 HD3 0.01 0.33 -0.33 -0.04 1.68 1.64 1uubA7 LYS 24 HE2 0.03 -0.07 -0.27 -0.04 2.99 2.64 1uubA7 LYS 24 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.83 1uubA7 ALA 25 H -0.05 0.14 0.22 -0.55 8.40 8.16 1uubA7 ALA 25 HA -0.03 0.15 0.61 -0.75 4.34 4.31 1uubA7 ALA 25 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 1uubA7 GLY 26 H -0.12 0.09 0.18 -0.55 8.43 8.03 1uubA7 GLY 26 HA2 -0.10 0.04 0.25 -0.51 4.01 3.68 1uubA7 GLY 26 HA3 -0.09 0.18 0.56 -0.51 4.01 4.16 1uubA7 LEU 27 H -0.19 0.07 0.09 -0.55 8.37 7.79 1uubA7 LEU 27 HA -0.45 -0.07 -0.77 -0.75 4.35 2.30 1uubA7 LEU 27 HB2 -0.30 0.23 0.01 -0.04 1.64 1.54 1uubA7 LEU 27 HB3 -0.92 -0.03 0.04 -0.04 1.64 0.70 1uubA7 LEU 27 HG -0.22 -0.13 -0.13 -0.04 1.64 1.13 1uubA7 LEU 27 HD13 -0.10 0.01 -0.36 -0.04 0.93 0.44 1uubA7 LEU 27 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.79 1uubA7 CYS 28 H -0.45 0.15 0.14 -0.55 8.50 7.79 1uubA7 CYS 28 HA -0.18 0.09 0.53 -0.75 4.58 4.27 1uubA7 CYS 28 HB2 -0.10 0.03 0.15 -0.04 2.97 3.01 1uubA7 CYS 28 HB3 0.01 0.04 0.03 -0.04 2.97 3.01 1uubA7 GLN 29 H -0.44 0.69 0.25 -0.55 8.47 8.42 1uubA7 GLN 29 HA -0.31 0.19 0.76 -0.75 4.36 4.24 1uubA7 GLN 29 HB2 -1.15 0.07 -0.09 -0.04 2.15 0.95 1uubA7 GLN 29 HB3 -1.52 -0.05 0.05 -0.04 2.02 0.46 1uubA7 GLN 29 HG2 -0.23 0.08 -0.02 -0.04 2.40 2.18 1uubA7 GLN 29 HG3 -0.17 -0.02 -0.00 -0.04 2.39 2.16 1uubA7 GLN 29 HE21 0.17 0.00 0.02 -0.04 6.97 7.12 1uubA7 GLN 29 HE22 0.12 0.02 0.03 -0.04 7.69 7.82 1uubA7 THR 30 H 0.18 0.25 0.16 -0.55 8.28 8.32 1uubA7 THR 30 HA 0.25 0.19 1.03 -0.75 4.39 5.10 1uubA7 THR 30 HB 0.12 -0.07 0.11 -0.04 4.32 4.44 1uubA7 THR 30 HG23 -0.09 0.04 -0.11 -0.04 1.22 1.02 1uubA7 PHE 31 H 0.22 0.06 0.19 -0.55 8.34 8.25 1uubA7 PHE 31 HA -0.02 0.08 0.36 -0.75 4.62 4.28 1uubA7 PHE 31 HB2 -0.22 0.08 -0.02 -0.04 3.15 2.95 1uubA7 PHE 31 HB3 -0.23 0.14 -0.22 -0.04 3.06 2.71 1uubA7 PHE 31 HD2 -0.20 0.03 -0.40 -0.04 7.28 6.67 1uubA7 PHE 31 HE2 -1.45 -0.04 -0.16 -0.04 7.38 5.69 1uubA7 PHE 31 HZ -0.28 0.02 -0.08 -0.04 7.32 6.93 1uubA7 VAL 32 H -0.29 -0.13 -0.09 -0.55 8.24 7.18 1uubA7 VAL 32 HA -0.77 0.01 0.19 -0.75 4.13 2.81 1uubA7 VAL 32 HB -0.14 -0.18 -0.83 -0.04 2.12 0.92 1uubA7 VAL 32 HG13 -0.03 0.09 -0.66 -0.04 0.97 0.33 1uubA7 VAL 32 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.68 1uubA7 TYR 33 H -0.27 0.48 0.30 -0.55 8.29 8.24 1uubA7 TYR 33 HA -0.26 0.15 0.27 -0.75 4.56 3.96 1uubA7 TYR 33 HB2 0.34 -0.04 0.12 -0.04 3.06 3.44 1uubA7 TYR 33 HB3 -0.17 0.23 -0.62 -0.04 2.98 2.38 1uubA7 TYR 33 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 1uubA7 TYR 33 HE2 -0.03 0.09 -0.33 -0.04 6.85 6.55 1uubA7 GLY 34 H -0.09 0.11 -0.14 -0.55 8.43 7.77 1uubA7 GLY 34 HA2 -0.17 0.51 0.57 -0.51 4.01 4.41 1uubA7 GLY 34 HA3 -0.37 -0.04 0.75 -0.51 4.01 3.83 1uubA7 GLY 35 H -1.71 0.13 -0.16 -0.55 8.43 6.15 1uubA7 GLY 35 HA2 -0.16 -0.03 0.85 -0.51 4.01 4.15 1uubA7 GLY 35 HA3 -0.27 0.07 0.31 -0.51 4.01 3.61 1uubA7 CYS 36 H 0.06 0.14 0.10 -0.55 8.50 8.25 1uubA7 CYS 36 HA 0.05 0.12 0.28 -0.75 4.58 4.27 1uubA7 CYS 36 HB2 0.09 0.27 0.35 -0.04 2.97 3.64 1uubA7 CYS 36 HB3 0.01 -0.11 0.19 -0.04 2.97 3.01 1uubA7 ARG 37 H -0.01 0.00 0.11 -0.55 8.46 8.01 1uubA7 ARG 37 HA -0.03 0.17 0.43 -0.75 4.34 4.15 1uubA7 ARG 37 HB2 -0.07 0.07 0.17 -0.04 1.90 2.04 1uubA7 ARG 37 HB3 -0.04 0.03 0.12 -0.04 1.80 1.87 1uubA7 ARG 37 HG2 -0.14 -0.17 -0.04 -0.04 1.67 1.27 1uubA7 ARG 37 HG3 -0.09 0.07 0.04 -0.04 1.67 1.65 1uubA7 ARG 37 HD2 -0.08 0.05 0.03 -0.04 3.22 3.18 1uubA7 ARG 37 HD3 -0.04 0.05 0.05 -0.04 3.22 3.23 1uubA7 ALA 38 H 0.08 0.32 -1.35 -0.55 8.40 6.91 1uubA7 ALA 38 HA -0.29 0.06 0.14 -0.75 4.34 3.50 1uubA7 ALA 38 HB3 -0.71 0.04 -0.11 -0.04 1.41 0.60 1uubA7 LYS 39 H -0.30 -0.08 -0.69 -0.55 8.42 6.79 1uubA7 LYS 39 HA -0.47 -0.00 0.18 -0.75 4.32 3.27 1uubA7 LYS 39 HB2 -1.17 -0.08 -0.02 -0.04 1.87 0.56 1uubA7 LYS 39 HB3 -3.17 0.09 -0.01 -0.04 1.79 -1.35 1uubA7 LYS 39 HG2 -0.58 -0.04 0.04 -0.04 1.46 0.84 1uubA7 LYS 39 HG3 -0.82 0.08 0.10 -0.04 1.46 0.78 1uubA7 LYS 39 HD2 -0.29 0.00 0.01 -0.04 1.69 1.37 1uubA7 LYS 39 HD3 -0.26 -0.05 0.02 -0.04 1.68 1.35 1uubA7 LYS 39 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.91 1uubA7 LYS 39 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.92 1uubA7 SER 40 H -0.26 0.27 -0.56 -0.55 8.46 7.36 1uubA7 SER 40 HA -0.07 -0.01 0.22 -0.75 4.49 3.88 1uubA7 SER 40 HB2 0.05 -0.03 0.14 -0.04 3.95 4.08 1uubA7 SER 40 HB3 -0.07 -0.09 -0.10 -0.04 3.93 3.62 1uubA7 ASN 41 H -0.05 0.48 -0.32 -0.55 8.53 8.09 1uubA7 ASN 41 HA 0.43 0.13 0.92 -0.75 4.76 5.49 1uubA7 ASN 41 HB2 0.49 0.06 0.04 -0.04 2.88 3.42 1uubA7 ASN 41 HB3 0.76 0.02 0.02 -0.04 2.79 3.55 1uubA7 ASN 41 HD21 0.60 -0.03 -0.01 -0.04 7.03 7.55 1uubA7 ASN 41 HD22 0.36 -0.16 0.11 -0.04 7.74 8.00 1uubA7 ASN 42 H 0.26 0.11 0.01 -0.55 8.53 8.36 1uubA7 ASN 42 HA -0.11 0.00 0.39 -0.75 4.76 4.29 1uubA7 ASN 42 HB2 -0.08 0.43 0.18 -0.04 2.88 3.37 1uubA7 ASN 42 HB3 0.01 -0.06 -0.09 -0.04 2.79 2.61 1uubA7 ASN 42 HD21 -0.21 0.10 -0.03 -0.04 7.03 6.85 1uubA7 ASN 42 HD22 -0.08 -0.06 -0.06 -0.04 7.74 7.49 1uubA7 PHE 43 H -0.41 0.46 0.28 -0.55 8.34 8.12 1uubA7 PHE 43 HA 0.04 0.24 0.93 -0.75 4.62 5.08 1uubA7 PHE 43 HB2 0.11 -0.31 -0.09 -0.04 3.15 2.82 1uubA7 PHE 43 HB3 0.09 0.20 -0.12 -0.04 3.06 3.19 1uubA7 PHE 43 HD2 0.24 -0.06 -0.19 -0.04 7.28 7.22 1uubA7 PHE 43 HE2 0.27 0.13 -0.28 -0.04 7.38 7.47 1uubA7 PHE 43 HZ 0.33 -0.04 -0.19 -0.04 7.32 7.38 1uubA7 LYS 44 H 0.13 0.03 0.18 -0.55 8.42 8.21 1uubA7 LYS 44 HA -0.89 0.14 0.68 -0.75 4.32 3.50 1uubA7 LYS 44 HB2 -0.15 0.05 -0.21 -0.04 1.87 1.51 1uubA7 LYS 44 HB3 -0.18 0.00 0.04 -0.04 1.79 1.61 1uubA7 LYS 44 HG2 -0.56 -0.00 0.20 -0.04 1.46 1.06 1uubA7 LYS 44 HG3 -0.43 0.00 0.15 -0.04 1.46 1.13 1uubA7 LYS 44 HD2 -0.10 0.03 0.02 -0.04 1.69 1.59 1uubA7 LYS 44 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.53 1uubA7 LYS 44 HE2 -0.09 -0.01 0.04 -0.04 2.99 2.89 1uubA7 LYS 44 HE3 -0.06 0.01 0.04 -0.04 2.99 2.94 1uubA7 SER 45 H 0.14 0.05 0.20 -0.55 8.46 8.29 1uubA7 SER 45 HA 0.10 0.28 0.58 -0.75 4.49 4.69 1uubA7 SER 45 HB2 0.02 -0.11 0.03 -0.04 3.95 3.84 1uubA7 SER 45 HB3 0.03 -0.10 0.25 -0.04 3.93 4.06 1uubA7 ALA 46 H 0.07 0.25 0.20 -0.55 8.40 8.36 1uubA7 ALA 46 HA 0.08 0.17 0.52 -0.75 4.34 4.36 1uubA7 ALA 46 HB3 0.04 0.06 0.13 -0.04 1.41 1.60 1uubA7 GLU 47 H 0.02 0.12 0.06 -0.55 8.60 8.26 1uubA7 GLU 47 HA -0.02 0.18 0.46 -0.75 4.29 4.15 1uubA7 GLU 47 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1uubA7 GLU 47 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1uubA7 GLU 47 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 1uubA7 GLU 47 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 1uubA7 ASP 48 H 0.02 -0.06 -0.40 -0.55 8.40 7.40 1uubA7 ASP 48 HA 0.01 0.19 0.40 -0.75 4.63 4.48 1uubA7 ASP 48 HB2 0.09 -0.09 0.15 -0.04 2.71 2.82 1uubA7 ASP 48 HB3 0.22 -0.02 0.09 -0.04 2.70 2.95 1uubA7 CYS 49 H -0.03 0.39 -0.15 -0.55 8.50 8.16 1uubA7 CYS 49 HA -1.68 0.07 0.37 -0.75 4.58 2.58 1uubA7 CYS 49 HB2 0.13 0.41 0.27 -0.04 2.97 3.74 1uubA7 CYS 49 HB3 0.04 0.07 0.13 -0.04 2.97 3.16 1uubA7 MET 50 H -0.12 0.44 -0.18 -0.55 8.47 8.05 1uubA7 MET 50 HA -0.23 0.02 0.55 -0.75 4.52 4.10 1uubA7 MET 50 HB2 -0.06 0.01 0.20 -0.04 2.15 2.26 1uubA7 MET 50 HB3 -0.07 0.08 -0.05 -0.04 2.03 1.94 1uubA7 MET 50 HG2 -0.01 0.04 0.10 -0.04 2.63 2.72 1uubA7 MET 50 HG3 0.01 0.01 0.11 -0.04 2.56 2.65 1uubA7 MET 50 HE3 -0.02 0.04 0.02 -0.04 2.10 2.11 1uubA7 ARG 51 H -0.13 0.41 -0.17 -0.55 8.46 8.02 1uubA7 ARG 51 HA -0.07 0.02 0.32 -0.75 4.34 3.85 1uubA7 ARG 51 HB2 -0.03 -0.03 0.05 -0.04 1.90 1.85 1uubA7 ARG 51 HB3 -0.04 0.07 0.17 -0.04 1.80 1.95 1uubA7 ARG 51 HG2 -0.09 0.08 0.17 -0.04 1.67 1.78 1uubA7 ARG 51 HG3 -0.02 0.04 -0.14 -0.04 1.67 1.51 1uubA7 ARG 51 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1uubA7 ARG 51 HD3 -0.00 -0.08 -0.07 -0.04 3.22 3.02 1uubA7 THR 52 H -0.25 0.11 -0.53 -0.55 8.28 7.06 1uubA7 THR 52 HA -0.00 0.13 0.62 -0.75 4.39 4.39 1uubA7 THR 52 HB -0.34 -0.03 0.13 -0.04 4.32 4.05 1uubA7 THR 52 HG23 0.43 -0.01 0.05 -0.04 1.22 1.65 1uubA7 CYS 53 H -0.47 0.32 0.11 -0.55 8.50 7.91 1uubA7 CYS 53 HA -0.25 0.31 0.89 -0.75 4.58 4.76 1uubA7 CYS 53 HB2 -0.74 -0.05 0.12 -0.04 2.97 2.26 1uubA7 CYS 53 HB3 -0.36 -0.03 0.21 -0.04 2.97 2.75 1uubA7 GLY 54 H -0.46 0.15 0.21 -0.55 8.43 7.78 1uubA7 GLY 54 HA2 -0.25 -0.16 0.46 -0.51 4.01 3.55 1uubA7 GLY 54 HA3 -0.32 0.14 0.70 -0.51 4.01 4.02 1uubA7 GLY 55 H -0.19 0.10 -0.73 -0.55 8.43 7.06 1uubA7 GLY 55 HA2 -0.08 0.00 0.22 -0.51 4.01 3.64 1uubA7 GLY 55 HA3 -0.07 0.11 0.76 -0.51 4.01 4.30 1uubA7 ALA 56 H -0.08 0.24 -0.07 -0.55 8.40 7.95 1uubA7 ALA 56 HA -0.04 0.23 0.68 -0.75 4.34 4.45 1uubA7 ALA 56 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38