============================================================================= 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 -5.839 9.153 5.179 -99.200 -91.000 TYR 8 0.840 5.944 11.168 0.291 -99.200 -91.000 TYR 19 0.840 -5.352 -3.243 -0.627 -99.200 -91.000 PHE 20 1.000 -3.630 5.030 -5.049 -99.200 -91.000 TYR 21 0.840 -11.620 6.666 -3.535 -99.200 -91.000 PHE 31 1.000 -0.036 3.602 -0.239 -99.200 -91.000 TYR 33 0.840 3.934 3.733 4.745 -99.200 -91.000 PHE 43 1.000 -7.943 3.962 6.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA13 ASP 1 HA 0.11 -0.10 0.23 -0.75 4.63 4.12 1uuaA13 ASP 1 HB2 0.07 0.04 0.02 -0.04 2.71 2.80 1uuaA13 ASP 1 HB3 0.12 -0.17 -0.00 -0.04 2.70 2.60 1uuaA13 PHE 2 H 0.62 -0.10 0.18 -0.55 8.34 8.49 1uuaA13 PHE 2 HA -0.01 0.21 0.91 -0.75 4.62 4.97 1uuaA13 PHE 2 HB2 -0.04 0.25 0.21 -0.04 3.15 3.53 1uuaA13 PHE 2 HB3 -0.03 -0.01 -0.05 -0.04 3.06 2.92 1uuaA13 PHE 2 HD2 -0.05 -0.21 -0.37 -0.04 7.28 6.61 1uuaA13 PHE 2 HE2 -0.16 -0.04 -0.07 -0.04 7.38 7.07 1uuaA13 PHE 2 HZ -0.52 -0.03 -0.03 -0.04 7.32 6.70 1uuaA13 CYS 3 H 0.28 -0.14 0.21 -0.55 8.50 8.30 1uuaA13 CYS 3 HA -0.12 0.12 0.59 -0.75 4.58 4.43 1uuaA13 CYS 3 HB2 0.07 -0.04 0.15 -0.04 2.97 3.11 1uuaA13 CYS 3 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.95 1uuaA13 LEU 4 H 0.12 0.00 -0.06 -0.55 8.37 7.89 1uuaA13 LEU 4 HA 0.18 0.07 0.48 -0.75 4.35 4.32 1uuaA13 LEU 4 HB2 0.09 0.00 -0.02 -0.04 1.64 1.68 1uuaA13 LEU 4 HB3 0.09 0.02 0.08 -0.04 1.64 1.78 1uuaA13 LEU 4 HG 0.16 0.02 -0.02 -0.04 1.64 1.76 1uuaA13 LEU 4 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 1uuaA13 LEU 4 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 1uuaA13 GLU 5 H 0.09 0.00 -0.75 -0.55 8.60 7.40 1uuaA13 GLU 5 HA 0.04 0.10 0.64 -0.75 4.29 4.32 1uuaA13 GLU 5 HB2 0.06 0.10 0.03 -0.04 2.09 2.23 1uuaA13 GLU 5 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1uuaA13 GLU 5 HG2 0.03 -0.03 -0.05 -0.04 2.34 2.25 1uuaA13 GLU 5 HG3 0.07 -0.15 -0.22 -0.04 2.34 2.00 1uuaA13 PRO 6 HA -0.04 0.05 0.41 -0.51 4.44 4.36 1uuaA13 PRO 6 HB2 -0.05 0.06 -0.03 -0.04 2.28 2.22 1uuaA13 PRO 6 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1uuaA13 PRO 6 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1uuaA13 PRO 6 HG3 -0.00 0.01 0.08 -0.04 2.03 2.07 1uuaA13 PRO 6 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1uuaA13 PRO 6 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 1uuaA13 PRO 7 HA -0.45 0.03 0.35 -0.51 4.44 3.86 1uuaA13 PRO 7 HB2 -0.57 -0.01 -0.11 -0.04 2.28 1.56 1uuaA13 PRO 7 HB3 -1.27 -0.02 0.02 -0.04 2.02 0.72 1uuaA13 PRO 7 HG2 -0.46 0.00 0.10 -0.04 2.03 1.62 1uuaA13 PRO 7 HG3 -1.63 0.00 0.02 -0.04 2.03 0.39 1uuaA13 PRO 7 HD2 -0.28 0.04 0.22 -0.04 3.68 3.62 1uuaA13 PRO 7 HD3 -0.66 0.19 0.16 -0.04 3.65 3.30 1uuaA13 TYR 8 H -0.11 0.12 0.06 -0.55 8.29 7.81 1uuaA13 TYR 8 HA -0.06 0.12 0.76 -0.75 4.56 4.63 1uuaA13 TYR 8 HB2 -0.03 0.10 0.00 -0.04 3.06 3.09 1uuaA13 TYR 8 HB3 0.03 -0.05 0.11 -0.04 2.98 3.03 1uuaA13 TYR 8 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.03 1uuaA13 TYR 8 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 1uuaA13 THR 9 H -0.09 0.19 0.03 -0.55 8.28 7.86 1uuaA13 THR 9 HA 0.00 0.28 0.89 -0.75 4.39 4.81 1uuaA13 THR 9 HB -0.05 -0.09 0.18 -0.04 4.32 4.32 1uuaA13 THR 9 HG23 0.01 0.09 0.05 -0.04 1.22 1.33 1uuaA13 GLY 10 H -0.13 0.02 0.14 -0.55 8.43 7.91 1uuaA13 GLY 10 HA2 -0.23 0.15 0.56 -0.51 4.01 3.98 1uuaA13 GLY 10 HA3 -0.12 0.04 0.32 -0.51 4.01 3.74 1uuaA13 PRO 11 HA -0.04 0.10 0.39 -0.51 4.44 4.39 1uuaA13 PRO 11 HB2 -0.03 0.02 0.08 -0.04 2.28 2.31 1uuaA13 PRO 11 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1uuaA13 PRO 11 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 1uuaA13 PRO 11 HG3 -0.03 0.03 0.05 -0.04 2.03 2.05 1uuaA13 PRO 11 HD2 -0.07 0.13 0.10 -0.04 3.68 3.80 1uuaA13 PRO 11 HD3 -0.07 0.08 0.19 -0.04 3.65 3.82 1uuaA13 CYS 12 H -0.09 0.22 -0.97 -0.55 8.50 7.12 1uuaA13 CYS 12 HA -0.05 0.15 0.87 -0.75 4.58 4.79 1uuaA13 CYS 12 HB2 -0.09 0.04 -0.09 -0.04 2.97 2.79 1uuaA13 CYS 12 HB3 -0.10 -0.10 -0.08 -0.04 2.97 2.65 1uuaA13 LYS 13 H -0.04 0.21 -0.04 -0.55 8.42 8.00 1uuaA13 LYS 13 HA -0.04 0.17 0.64 -0.75 4.32 4.34 1uuaA13 LYS 13 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 1uuaA13 LYS 13 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.72 1uuaA13 LYS 13 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.31 1uuaA13 LYS 13 HG3 -0.03 0.18 -0.16 -0.04 1.46 1.41 1uuaA13 LYS 13 HD2 -0.04 -0.18 -0.81 -0.04 1.69 0.62 1uuaA13 LYS 13 HD3 -0.02 -0.01 -0.18 -0.04 1.68 1.43 1uuaA13 LYS 13 HE2 -0.02 -0.05 -0.09 -0.04 2.99 2.78 1uuaA13 LYS 13 HE3 -0.03 0.17 -0.13 -0.04 2.99 2.96 1uuaA13 ALA 14 H -0.06 0.20 -0.15 -0.55 8.40 7.84 1uuaA13 ALA 14 HA -0.03 0.16 0.54 -0.75 4.34 4.25 1uuaA13 ALA 14 HB3 -0.05 0.02 0.21 -0.04 1.41 1.55 1uuaA13 ARG 15 H -0.02 0.52 -0.44 -0.55 8.46 7.96 1uuaA13 ARG 15 HA -0.02 0.01 0.20 -0.75 4.34 3.78 1uuaA13 ARG 15 HB2 -0.01 -0.00 0.18 -0.04 1.90 2.04 1uuaA13 ARG 15 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 1uuaA13 ARG 15 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.40 1uuaA13 ARG 15 HG3 -0.01 0.37 -0.33 -0.04 1.67 1.66 1uuaA13 ARG 15 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1uuaA13 ARG 15 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1uuaA13 ILE 16 H -0.02 0.01 -0.51 -0.55 8.25 7.17 1uuaA13 ILE 16 HA -0.01 0.14 0.85 -0.75 4.18 4.41 1uuaA13 ILE 16 HB 0.01 0.35 0.20 -0.04 1.89 2.41 1uuaA13 ILE 16 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 1uuaA13 ILE 16 HG13 -0.00 0.18 -0.45 -0.04 1.21 0.89 1uuaA13 ILE 16 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.83 1uuaA13 ILE 16 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 1uuaA13 ILE 17 H -0.04 0.25 0.05 -0.55 8.25 7.97 1uuaA13 ILE 17 HA -0.18 0.15 0.66 -0.75 4.18 4.06 1uuaA13 ILE 17 HB -0.07 0.02 0.07 -0.04 1.89 1.87 1uuaA13 ILE 17 HG12 -0.03 0.03 -0.16 -0.04 1.49 1.29 1uuaA13 ILE 17 HG13 -0.05 -0.01 -0.38 -0.04 1.21 0.73 1uuaA13 ILE 17 HG23 -0.09 0.03 -0.37 -0.04 0.93 0.45 1uuaA13 ILE 17 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 1uuaA13 ARG 18 H -0.52 0.73 0.33 -0.55 8.46 8.45 1uuaA13 ARG 18 HA 0.03 0.12 0.61 -0.75 4.34 4.35 1uuaA13 ARG 18 HB2 -1.14 0.12 0.13 -0.04 1.90 0.97 1uuaA13 ARG 18 HB3 -0.23 0.04 0.18 -0.04 1.80 1.75 1uuaA13 ARG 18 HG2 -0.03 -0.08 0.08 -0.04 1.67 1.61 1uuaA13 ARG 18 HG3 -0.13 -0.01 -0.03 -0.04 1.67 1.46 1uuaA13 ARG 18 HD2 -0.23 0.01 -0.05 -0.04 3.22 2.91 1uuaA13 ARG 18 HD3 -0.42 0.03 -0.05 -0.04 3.22 2.74 1uuaA13 TYR 19 H 0.34 0.69 0.42 -0.55 8.29 9.19 1uuaA13 TYR 19 HA 0.22 0.24 1.15 -0.75 4.56 5.42 1uuaA13 TYR 19 HB2 0.13 -0.15 -0.29 -0.04 3.06 2.71 1uuaA13 TYR 19 HB3 0.10 0.05 -0.13 -0.04 2.98 2.95 1uuaA13 TYR 19 HD2 0.03 -0.01 -0.26 -0.04 7.15 6.87 1uuaA13 TYR 19 HE2 0.01 0.01 -0.01 -0.04 6.85 6.83 1uuaA13 PHE 20 H 0.46 0.13 -0.25 -0.55 8.34 8.12 1uuaA13 PHE 20 HA 0.10 0.13 0.90 -0.75 4.62 4.99 1uuaA13 PHE 20 HB2 -0.24 0.14 0.05 -0.04 3.15 3.06 1uuaA13 PHE 20 HB3 -0.20 -0.08 -0.14 -0.04 3.06 2.59 1uuaA13 PHE 20 HD2 0.07 0.10 -0.23 -0.04 7.28 7.17 1uuaA13 PHE 20 HE2 -0.01 0.05 -0.14 -0.04 7.38 7.24 1uuaA13 PHE 20 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.18 1uuaA13 TYR 21 H 0.27 0.35 0.19 -0.55 8.29 8.55 1uuaA13 TYR 21 HA -0.27 0.16 1.04 -0.75 4.56 4.73 1uuaA13 TYR 21 HB2 -0.03 -0.06 -0.13 -0.04 3.06 2.79 1uuaA13 TYR 21 HB3 -0.01 0.24 0.07 -0.04 2.98 3.24 1uuaA13 TYR 21 HD2 -0.03 -0.01 -0.44 -0.04 7.15 6.62 1uuaA13 TYR 21 HE2 -0.02 -0.01 -0.27 -0.04 6.85 6.51 1uuaA13 ASN 22 H -0.70 0.55 0.26 -0.55 8.53 8.09 1uuaA13 ASN 22 HA -0.07 0.27 0.95 -0.75 4.76 5.16 1uuaA13 ASN 22 HB2 -0.28 -0.08 0.27 -0.04 2.88 2.74 1uuaA13 ASN 22 HB3 -0.10 -0.02 0.12 -0.04 2.79 2.75 1uuaA13 ASN 22 HD21 0.09 0.00 0.00 -0.04 7.03 7.08 1uuaA13 ASN 22 HD22 0.31 0.02 -0.04 -0.04 7.74 7.98 1uuaA13 ALA 23 H -0.07 0.38 0.10 -0.55 8.40 8.27 1uuaA13 ALA 23 HA -0.12 0.09 0.37 -0.75 4.34 3.93 1uuaA13 ALA 23 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 1uuaA13 LYS 24 H -0.10 -0.10 -0.63 -0.55 8.42 7.04 1uuaA13 LYS 24 HA -0.03 0.23 0.72 -0.75 4.32 4.48 1uuaA13 LYS 24 HB2 -0.02 -0.01 -0.00 -0.04 1.87 1.80 1uuaA13 LYS 24 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.66 1uuaA13 LYS 24 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 1uuaA13 LYS 24 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1uuaA13 LYS 24 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1uuaA13 LYS 24 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1uuaA13 LYS 24 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1uuaA13 LYS 24 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1uuaA13 ALA 25 H -0.14 -0.03 -0.04 -0.55 8.40 7.64 1uuaA13 ALA 25 HA -0.06 0.17 0.66 -0.75 4.34 4.36 1uuaA13 ALA 25 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.25 1uuaA13 GLY 26 H -0.28 0.42 0.17 -0.55 8.43 8.19 1uuaA13 GLY 26 HA2 -0.02 0.17 0.62 -0.51 4.01 4.27 1uuaA13 GLY 26 HA3 -0.10 0.04 0.25 -0.51 4.01 3.69 1uuaA13 LEU 27 H -0.49 0.18 0.18 -0.55 8.37 7.70 1uuaA13 LEU 27 HA 0.12 0.12 0.42 -0.75 4.35 4.25 1uuaA13 LEU 27 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.56 1uuaA13 LEU 27 HB3 -0.01 0.22 -0.04 -0.04 1.64 1.76 1uuaA13 LEU 27 HG -0.13 -0.15 -0.37 -0.04 1.64 0.96 1uuaA13 LEU 27 HD13 -0.13 -0.01 -0.32 -0.04 0.93 0.42 1uuaA13 LEU 27 HD23 -0.04 0.03 -0.17 -0.04 0.89 0.67 1uuaA13 CYS 28 H 0.08 0.17 0.08 -0.55 8.50 8.29 1uuaA13 CYS 28 HA 0.03 0.19 1.00 -0.75 4.58 5.04 1uuaA13 CYS 28 HB2 0.11 -0.08 0.13 -0.04 2.97 3.09 1uuaA13 CYS 28 HB3 0.17 0.09 -0.03 -0.04 2.97 3.15 1uuaA13 GLN 29 H -0.45 0.22 0.10 -0.55 8.47 7.79 1uuaA13 GLN 29 HA -0.13 0.15 0.58 -0.75 4.36 4.21 1uuaA13 GLN 29 HB2 -0.56 -0.01 -0.02 -0.04 2.15 1.52 1uuaA13 GLN 29 HB3 -0.62 -0.02 -0.08 -0.04 2.02 1.27 1uuaA13 GLN 29 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 1uuaA13 GLN 29 HG3 -0.02 -0.09 0.15 -0.04 2.39 2.39 1uuaA13 GLN 29 HE21 -0.04 0.01 0.03 -0.04 6.97 6.92 1uuaA13 GLN 29 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.58 1uuaA13 THR 30 H 0.01 0.21 0.15 -0.55 8.28 8.09 1uuaA13 THR 30 HA -0.17 0.28 1.18 -0.75 4.39 4.93 1uuaA13 THR 30 HB -0.30 0.10 -0.04 -0.04 4.32 4.04 1uuaA13 THR 30 HG23 -1.06 -0.01 -0.17 -0.04 1.22 -0.05 1uuaA13 PHE 31 H 0.06 0.37 -0.21 -0.55 8.34 8.01 1uuaA13 PHE 31 HA 0.04 0.18 0.86 -0.75 4.62 4.95 1uuaA13 PHE 31 HB2 -0.11 0.06 -0.04 -0.04 3.15 3.02 1uuaA13 PHE 31 HB3 0.17 -0.05 -0.29 -0.04 3.06 2.85 1uuaA13 PHE 31 HD2 0.14 0.06 -0.40 -0.04 7.28 7.04 1uuaA13 PHE 31 HE2 0.15 0.12 -0.19 -0.04 7.38 7.42 1uuaA13 PHE 31 HZ -0.09 -0.04 -0.08 -0.04 7.32 7.07 1uuaA13 VAL 32 H 0.08 0.15 0.13 -0.55 8.24 8.05 1uuaA13 VAL 32 HA -0.11 0.31 0.90 -0.75 4.13 4.47 1uuaA13 VAL 32 HB 0.01 0.04 0.14 -0.04 2.12 2.28 1uuaA13 VAL 32 HG13 -0.03 -0.04 -0.10 -0.04 0.97 0.77 1uuaA13 VAL 32 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 1uuaA13 TYR 33 H -0.06 0.73 0.37 -0.55 8.29 8.79 1uuaA13 TYR 33 HA 0.02 0.24 0.95 -0.75 4.56 5.02 1uuaA13 TYR 33 HB2 -0.28 -0.03 -0.08 -0.04 3.06 2.62 1uuaA13 TYR 33 HB3 -0.16 -0.05 0.08 -0.04 2.98 2.81 1uuaA13 TYR 33 HD2 0.15 0.01 -0.01 -0.04 7.15 7.26 1uuaA13 TYR 33 HE2 0.11 -0.25 0.12 -0.04 6.85 6.79 1uuaA13 GLY 34 H -0.40 0.32 0.15 -0.55 8.43 7.95 1uuaA13 GLY 34 HA2 -0.16 -0.14 0.31 -0.51 4.01 3.51 1uuaA13 GLY 34 HA3 -0.15 0.30 0.91 -0.51 4.01 4.56 1uuaA13 GLY 35 H -0.11 0.14 0.14 -0.55 8.43 8.06 1uuaA13 GLY 35 HA2 -0.07 0.07 0.30 -0.51 4.01 3.80 1uuaA13 GLY 35 HA3 -0.12 0.20 0.55 -0.51 4.01 4.13 1uuaA13 CYS 36 H -0.12 -0.06 -0.19 -0.55 8.50 7.58 1uuaA13 CYS 36 HA -0.05 0.18 0.58 -0.75 4.58 4.53 1uuaA13 CYS 36 HB2 -0.07 0.07 -0.10 -0.04 2.97 2.83 1uuaA13 CYS 36 HB3 -0.05 0.05 0.04 -0.04 2.97 2.98 1uuaA13 ARG 37 H -0.17 -0.01 -0.31 -0.55 8.46 7.41 1uuaA13 ARG 37 HA 0.02 0.20 0.81 -0.75 4.34 4.61 1uuaA13 ARG 37 HB2 -0.25 0.09 0.13 -0.04 1.90 1.83 1uuaA13 ARG 37 HB3 -0.38 0.03 -0.04 -0.04 1.80 1.37 1uuaA13 ARG 37 HG2 -0.07 0.08 -0.10 -0.04 1.67 1.54 1uuaA13 ARG 37 HG3 -0.13 -0.15 -0.33 -0.04 1.67 1.01 1uuaA13 ARG 37 HD2 -0.36 0.30 -0.02 -0.04 3.22 3.10 1uuaA13 ARG 37 HD3 -0.75 -0.01 -0.18 -0.04 3.22 2.24 1uuaA13 ALA 38 H 0.03 0.21 -0.14 -0.55 8.40 7.95 1uuaA13 ALA 38 HA -0.00 0.12 0.78 -0.75 4.34 4.48 1uuaA13 ALA 38 HB3 0.08 0.01 0.03 -0.04 1.41 1.50 1uuaA13 LYS 39 H 0.73 0.24 0.21 -0.55 8.42 9.04 1uuaA13 LYS 39 HA 0.16 0.17 0.63 -0.75 4.32 4.52 1uuaA13 LYS 39 HB2 0.46 0.06 -0.23 -0.04 1.87 2.13 1uuaA13 LYS 39 HB3 0.20 -0.01 -0.13 -0.04 1.79 1.81 1uuaA13 LYS 39 HG2 0.04 0.12 -0.00 -0.04 1.46 1.58 1uuaA13 LYS 39 HG3 -0.22 0.01 -0.07 -0.04 1.46 1.14 1uuaA13 LYS 39 HD2 -0.01 0.09 0.02 -0.04 1.69 1.75 1uuaA13 LYS 39 HD3 0.02 -0.03 0.12 -0.04 1.68 1.75 1uuaA13 LYS 39 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 1uuaA13 LYS 39 HE3 -0.17 0.01 -0.00 -0.04 2.99 2.79 1uuaA13 ARG 40 H 0.10 0.23 0.03 -0.55 8.46 8.27 1uuaA13 ARG 40 HA 0.12 0.11 0.86 -0.75 4.34 4.67 1uuaA13 ARG 40 HB2 0.00 0.04 0.16 -0.04 1.90 2.07 1uuaA13 ARG 40 HB3 -0.01 0.03 0.01 -0.04 1.80 1.79 1uuaA13 ARG 40 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.55 1uuaA13 ARG 40 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.45 1uuaA13 ARG 40 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1uuaA13 ARG 40 HD3 -0.20 0.01 -0.03 -0.04 3.22 2.95 1uuaA13 ASN 41 H 0.09 0.15 -0.08 -0.55 8.53 8.15 1uuaA13 ASN 41 HA -0.02 0.24 0.66 -0.75 4.76 4.89 1uuaA13 ASN 41 HB2 -0.09 0.04 -0.00 -0.04 2.88 2.78 1uuaA13 ASN 41 HB3 -0.29 -0.14 0.07 -0.04 2.79 2.40 1uuaA13 ASN 41 HD21 -0.20 0.21 0.02 -0.04 7.03 7.01 1uuaA13 ASN 41 HD22 -0.35 0.02 -0.16 -0.04 7.74 7.22 1uuaA13 ASN 42 H -0.11 0.02 -0.07 -0.55 8.53 7.82 1uuaA13 ASN 42 HA -1.32 0.12 0.55 -0.75 4.76 3.35 1uuaA13 ASN 42 HB2 -0.11 0.05 -0.15 -0.04 2.88 2.63 1uuaA13 ASN 42 HB3 0.15 0.13 0.38 -0.04 2.79 3.41 1uuaA13 ASN 42 HD21 0.04 0.10 0.18 -0.04 7.03 7.31 1uuaA13 ASN 42 HD22 0.07 -0.01 0.01 -0.04 7.74 7.77 1uuaA13 PHE 43 H 0.27 0.61 0.31 -0.55 8.34 8.97 1uuaA13 PHE 43 HA 0.07 0.12 0.67 -0.75 4.62 4.73 1uuaA13 PHE 43 HB2 0.03 0.12 0.01 -0.04 3.15 3.27 1uuaA13 PHE 43 HB3 0.02 -0.26 0.17 -0.04 3.06 2.95 1uuaA13 PHE 43 HD2 -0.03 -0.10 -0.14 -0.04 7.28 6.97 1uuaA13 PHE 43 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1uuaA13 PHE 43 HZ 0.16 0.01 -0.05 -0.04 7.32 7.41 1uuaA13 LYS 44 H 0.24 0.13 0.23 -0.55 8.42 8.46 1uuaA13 LYS 44 HA 0.15 0.05 0.85 -0.75 4.32 4.62 1uuaA13 LYS 44 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 1uuaA13 LYS 44 HB3 0.06 0.00 0.06 -0.04 1.79 1.88 1uuaA13 LYS 44 HG2 0.04 -0.00 0.10 -0.04 1.46 1.56 1uuaA13 LYS 44 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 1uuaA13 LYS 44 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1uuaA13 LYS 44 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 1uuaA13 LYS 44 HE2 0.03 0.03 -0.01 -0.04 2.99 3.01 1uuaA13 LYS 44 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1uuaA13 SER 45 H 0.09 -0.02 0.13 -0.55 8.46 8.11 1uuaA13 SER 45 HA -0.37 0.30 0.91 -0.75 4.49 4.58 1uuaA13 SER 45 HB2 -0.07 0.11 0.02 -0.04 3.95 3.98 1uuaA13 SER 45 HB3 -0.09 -0.08 0.08 -0.04 3.93 3.81 1uuaA13 ALA 46 H -0.47 0.22 0.16 -0.55 8.40 7.77 1uuaA13 ALA 46 HA -0.17 0.19 0.45 -0.75 4.34 4.05 1uuaA13 ALA 46 HB3 -0.16 0.06 0.09 -0.04 1.41 1.35 1uuaA13 GLU 47 H -0.16 0.13 0.04 -0.55 8.60 8.06 1uuaA13 GLU 47 HA -0.11 0.14 0.37 -0.75 4.29 3.94 1uuaA13 GLU 47 HB2 -0.09 0.03 0.12 -0.04 2.09 2.11 1uuaA13 GLU 47 HB3 -0.11 -0.01 0.02 -0.04 1.99 1.85 1uuaA13 GLU 47 HG2 -0.09 0.02 -0.03 -0.04 2.34 2.19 1uuaA13 GLU 47 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 1uuaA13 ASP 48 H -0.21 -0.01 -0.53 -0.55 8.40 7.11 1uuaA13 ASP 48 HA -0.38 0.15 0.45 -0.75 4.63 4.09 1uuaA13 ASP 48 HB2 -0.27 -0.01 0.09 -0.04 2.71 2.47 1uuaA13 ASP 48 HB3 -0.93 0.08 0.00 -0.04 2.70 1.81 1uuaA13 CYS 49 H -0.29 0.41 -0.08 -0.55 8.50 8.00 1uuaA13 CYS 49 HA -0.19 0.01 0.32 -0.75 4.58 3.97 1uuaA13 CYS 49 HB2 0.17 0.07 0.04 -0.04 2.97 3.21 1uuaA13 CYS 49 HB3 0.01 0.07 0.09 -0.04 2.97 3.10 1uuaA13 MET 50 H -0.17 0.46 -0.40 -0.55 8.47 7.80 1uuaA13 MET 50 HA -0.11 0.02 0.50 -0.75 4.52 4.18 1uuaA13 MET 50 HB2 -0.10 0.00 0.12 -0.04 2.15 2.13 1uuaA13 MET 50 HB3 -0.07 0.07 -0.02 -0.04 2.03 1.97 1uuaA13 MET 50 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 1uuaA13 MET 50 HG3 -0.04 0.10 0.00 -0.04 2.56 2.58 1uuaA13 MET 50 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 1uuaA13 ARG 51 H -0.18 0.48 -0.07 -0.55 8.46 8.14 1uuaA13 ARG 51 HA -0.09 0.07 0.32 -0.75 4.34 3.89 1uuaA13 ARG 51 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.80 1uuaA13 ARG 51 HB3 -0.11 0.00 0.13 -0.04 1.80 1.79 1uuaA13 ARG 51 HG2 -0.26 0.09 0.39 -0.04 1.67 1.85 1uuaA13 ARG 51 HG3 -0.21 0.02 -0.04 -0.04 1.67 1.40 1uuaA13 ARG 51 HD2 -0.11 -0.02 -0.04 -0.04 3.22 3.01 1uuaA13 ARG 51 HD3 -0.16 -0.11 -0.02 -0.04 3.22 2.89 1uuaA13 THR 52 H -0.22 0.27 -0.51 -0.55 8.28 7.26 1uuaA13 THR 52 HA -0.00 0.13 0.70 -0.75 4.39 4.46 1uuaA13 THR 52 HB 0.10 -0.05 0.08 -0.04 4.32 4.41 1uuaA13 THR 52 HG23 0.39 -0.01 -0.06 -0.04 1.22 1.49 1uuaA13 CYS 53 H -0.14 0.40 0.05 -0.55 8.50 8.27 1uuaA13 CYS 53 HA -0.23 0.11 0.66 -0.75 4.58 4.37 1uuaA13 CYS 53 HB2 -1.01 0.01 -0.12 -0.04 2.97 1.82 1uuaA13 CYS 53 HB3 -0.34 -0.09 0.02 -0.04 2.97 2.52 1uuaA13 GLY 54 H -0.23 0.22 0.02 -0.55 8.43 7.89 1uuaA13 GLY 54 HA2 -0.11 -0.12 0.41 -0.51 4.01 3.68 1uuaA13 GLY 54 HA3 -0.21 0.09 0.53 -0.51 4.01 3.91 1uuaA13 GLY 55 H -0.15 0.28 -0.87 -0.55 8.43 7.14 1uuaA13 GLY 55 HA2 -0.05 0.05 0.30 -0.51 4.01 3.79 1uuaA13 GLY 55 HA3 -0.03 0.01 0.31 -0.51 4.01 3.78 1uuaA13 ALA 56 H -0.05 0.21 -0.18 -0.55 8.40 7.82 1uuaA13 ALA 56 HA -0.02 0.12 0.21 -0.75 4.34 3.90 1uuaA13 ALA 56 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32