============================================================================= 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 -6.546 10.686 6.512 -99.200 -91.000 TYR 8 0.840 6.051 11.001 -1.289 -99.200 -91.000 TYR 19 0.840 -5.745 -3.034 -1.788 -99.200 -91.000 PHE 20 1.000 -4.487 5.771 -4.900 -99.200 -91.000 TYR 21 0.840 -12.128 7.292 -2.307 -99.200 -91.000 PHE 31 1.000 -0.063 3.446 -2.199 -99.200 -91.000 TYR 33 0.840 4.370 3.310 3.593 -99.200 -91.000 PHE 43 1.000 -7.212 3.988 5.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA9 ASP 1 HA 0.06 -0.14 0.23 -0.75 4.63 4.02 1uuaA9 ASP 1 HB2 0.05 0.03 0.06 -0.04 2.71 2.81 1uuaA9 ASP 1 HB3 0.02 -0.06 -0.07 -0.04 2.70 2.56 1uuaA9 PHE 2 H -0.07 -0.11 0.15 -0.55 8.34 7.75 1uuaA9 PHE 2 HA 0.04 0.24 0.76 -0.75 4.62 4.91 1uuaA9 PHE 2 HB2 0.05 -0.01 0.01 -0.04 3.15 3.16 1uuaA9 PHE 2 HB3 0.04 0.11 -0.17 -0.04 3.06 3.00 1uuaA9 PHE 2 HD2 0.07 -0.01 -0.19 -0.04 7.28 7.11 1uuaA9 PHE 2 HE2 0.11 0.08 -0.02 -0.04 7.38 7.51 1uuaA9 PHE 2 HZ 0.17 0.01 -0.02 -0.04 7.32 7.43 1uuaA9 CYS 3 H -0.84 -0.01 0.17 -0.55 8.50 7.26 1uuaA9 CYS 3 HA -0.17 0.10 0.55 -0.75 4.58 4.31 1uuaA9 CYS 3 HB2 -0.86 0.04 0.09 -0.04 2.97 2.20 1uuaA9 CYS 3 HB3 -0.48 0.04 0.07 -0.04 2.97 2.57 1uuaA9 LEU 4 H -0.09 -0.01 -0.23 -0.55 8.37 7.49 1uuaA9 LEU 4 HA 0.21 0.28 0.58 -0.75 4.35 4.66 1uuaA9 LEU 4 HB2 0.13 -0.01 0.12 -0.04 1.64 1.85 1uuaA9 LEU 4 HB3 0.15 0.03 0.01 -0.04 1.64 1.79 1uuaA9 LEU 4 HG -0.02 -0.19 -0.07 -0.04 1.64 1.32 1uuaA9 LEU 4 HD13 0.04 0.03 -0.20 -0.04 0.93 0.75 1uuaA9 LEU 4 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1uuaA9 GLU 5 H 0.06 0.09 -0.85 -0.55 8.60 7.36 1uuaA9 GLU 5 HA 0.03 0.14 0.68 -0.75 4.29 4.38 1uuaA9 GLU 5 HB2 0.05 0.03 0.04 -0.04 2.09 2.16 1uuaA9 GLU 5 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 1uuaA9 GLU 5 HG2 0.06 -0.16 -0.25 -0.04 2.34 1.94 1uuaA9 GLU 5 HG3 0.07 -0.01 0.02 -0.04 2.34 2.38 1uuaA9 PRO 6 HA -0.26 0.06 0.38 -0.51 4.44 4.11 1uuaA9 PRO 6 HB2 -0.13 0.08 -0.04 -0.04 2.28 2.15 1uuaA9 PRO 6 HB3 -0.09 -0.01 0.10 -0.04 2.02 1.97 1uuaA9 PRO 6 HG2 -0.06 0.01 0.06 -0.04 2.03 2.00 1uuaA9 PRO 6 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1uuaA9 PRO 6 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1uuaA9 PRO 6 HD3 -0.01 0.14 0.18 -0.04 3.65 3.91 1uuaA9 PRO 7 HA -0.84 0.06 0.36 -0.51 4.44 3.52 1uuaA9 PRO 7 HB2 -0.73 -0.04 -0.07 -0.04 2.28 1.41 1uuaA9 PRO 7 HB3 -1.97 0.05 0.02 -0.04 2.02 0.09 1uuaA9 PRO 7 HG2 -0.47 -0.00 0.09 -0.04 2.03 1.60 1uuaA9 PRO 7 HG3 -0.87 0.03 0.02 -0.04 2.03 1.17 1uuaA9 PRO 7 HD2 -0.69 0.04 0.20 -0.04 3.68 3.19 1uuaA9 PRO 7 HD3 -2.82 0.16 0.11 -0.04 3.65 1.07 1uuaA9 TYR 8 H -0.02 0.21 0.12 -0.55 8.29 8.05 1uuaA9 TYR 8 HA -0.02 0.10 0.79 -0.75 4.56 4.68 1uuaA9 TYR 8 HB2 -0.03 0.15 -0.11 -0.04 3.06 3.03 1uuaA9 TYR 8 HB3 0.04 -0.06 0.16 -0.04 2.98 3.08 1uuaA9 TYR 8 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.08 1uuaA9 TYR 8 HE2 0.03 0.02 -0.11 -0.04 6.85 6.74 1uuaA9 THR 9 H -0.08 0.14 0.00 -0.55 8.28 7.79 1uuaA9 THR 9 HA 0.14 0.10 0.85 -0.75 4.39 4.73 1uuaA9 THR 9 HB -0.00 -0.10 0.11 -0.04 4.32 4.29 1uuaA9 THR 9 HG23 -0.01 -0.04 -0.19 -0.04 1.22 0.94 1uuaA9 GLY 10 H -0.16 0.09 0.05 -0.55 8.43 7.87 1uuaA9 GLY 10 HA2 -0.24 0.18 0.78 -0.51 4.01 4.23 1uuaA9 GLY 10 HA3 -0.22 0.11 0.32 -0.51 4.01 3.72 1uuaA9 PRO 11 HA -0.04 0.10 0.46 -0.51 4.44 4.45 1uuaA9 PRO 11 HB2 -0.03 0.05 0.26 -0.04 2.28 2.52 1uuaA9 PRO 11 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 1uuaA9 PRO 11 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 1uuaA9 PRO 11 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1uuaA9 PRO 11 HD2 -0.05 0.14 0.10 -0.04 3.68 3.83 1uuaA9 PRO 11 HD3 -0.07 0.07 0.18 -0.04 3.65 3.78 1uuaA9 CYS 12 H -0.07 0.51 0.14 -0.55 8.50 8.53 1uuaA9 CYS 12 HA -0.05 0.27 0.81 -0.75 4.58 4.86 1uuaA9 CYS 12 HB2 -0.11 -0.06 -0.07 -0.04 2.97 2.69 1uuaA9 CYS 12 HB3 -0.07 -0.06 0.08 -0.04 2.97 2.87 1uuaA9 LYS 13 H -0.07 0.15 0.01 -0.55 8.42 7.95 1uuaA9 LYS 13 HA -0.04 0.19 0.60 -0.75 4.32 4.31 1uuaA9 LYS 13 HB2 -0.05 0.01 0.15 -0.04 1.87 1.94 1uuaA9 LYS 13 HB3 -0.04 0.04 0.16 -0.04 1.79 1.91 1uuaA9 LYS 13 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 1uuaA9 LYS 13 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.40 1uuaA9 LYS 13 HD2 -0.04 -0.15 -0.05 -0.04 1.69 1.41 1uuaA9 LYS 13 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1uuaA9 LYS 13 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1uuaA9 LYS 13 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1uuaA9 ALA 14 H -0.06 0.46 -0.45 -0.55 8.40 7.80 1uuaA9 ALA 14 HA -0.09 0.26 0.68 -0.75 4.34 4.44 1uuaA9 ALA 14 HB3 -0.06 -0.04 -0.24 -0.04 1.41 1.03 1uuaA9 ARG 15 H -0.03 0.33 0.29 -0.55 8.46 8.49 1uuaA9 ARG 15 HA -0.01 0.13 0.65 -0.75 4.34 4.36 1uuaA9 ARG 15 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 1uuaA9 ARG 15 HB3 -0.02 0.05 -0.16 -0.04 1.80 1.63 1uuaA9 ARG 15 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 1uuaA9 ARG 15 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 1uuaA9 ARG 15 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.09 1uuaA9 ARG 15 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17 1uuaA9 ILE 16 H -0.01 0.15 0.17 -0.55 8.25 8.01 1uuaA9 ILE 16 HA 0.01 0.19 0.90 -0.75 4.18 4.52 1uuaA9 ILE 16 HB 0.06 0.03 0.15 -0.04 1.89 2.09 1uuaA9 ILE 16 HG12 0.02 0.06 -0.04 -0.04 1.49 1.48 1uuaA9 ILE 16 HG13 0.01 -0.12 -0.49 -0.04 1.21 0.57 1uuaA9 ILE 16 HG23 0.03 0.01 -0.16 -0.04 0.93 0.78 1uuaA9 ILE 16 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 1uuaA9 ILE 17 H 0.01 0.22 0.05 -0.55 8.25 7.98 1uuaA9 ILE 17 HA -0.10 0.08 0.62 -0.75 4.18 4.02 1uuaA9 ILE 17 HB 0.02 0.01 0.09 -0.04 1.89 1.97 1uuaA9 ILE 17 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 1uuaA9 ILE 17 HG13 -0.01 -0.08 -0.24 -0.04 1.21 0.84 1uuaA9 ILE 17 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1uuaA9 ILE 17 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 1uuaA9 ARG 18 H -0.34 0.51 0.42 -0.55 8.46 8.51 1uuaA9 ARG 18 HA 0.11 0.08 0.63 -0.75 4.34 4.40 1uuaA9 ARG 18 HB2 -0.45 0.09 -0.02 -0.04 1.90 1.48 1uuaA9 ARG 18 HB3 -0.15 -0.01 -0.06 -0.04 1.80 1.54 1uuaA9 ARG 18 HG2 -0.02 -0.09 -0.16 -0.04 1.67 1.36 1uuaA9 ARG 18 HG3 -0.04 -0.00 -0.24 -0.04 1.67 1.35 1uuaA9 ARG 18 HD2 -0.29 0.02 -0.12 -0.04 3.22 2.79 1uuaA9 ARG 18 HD3 -0.19 -0.07 -0.15 -0.04 3.22 2.76 1uuaA9 TYR 19 H 0.35 0.33 0.11 -0.55 8.29 8.53 1uuaA9 TYR 19 HA 0.29 0.42 1.07 -0.75 4.56 5.59 1uuaA9 TYR 19 HB2 0.15 0.20 0.05 -0.04 3.06 3.42 1uuaA9 TYR 19 HB3 0.10 -0.05 -0.10 -0.04 2.98 2.88 1uuaA9 TYR 19 HD2 0.04 -0.10 -0.31 -0.04 7.15 6.74 1uuaA9 TYR 19 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 1uuaA9 PHE 20 H 0.27 0.58 0.28 -0.55 8.34 8.92 1uuaA9 PHE 20 HA 0.21 0.08 0.73 -0.75 4.62 4.89 1uuaA9 PHE 20 HB2 -0.02 0.11 0.05 -0.04 3.15 3.25 1uuaA9 PHE 20 HB3 0.02 -0.03 -0.23 -0.04 3.06 2.77 1uuaA9 PHE 20 HD2 -0.03 0.17 -0.15 -0.04 7.28 7.23 1uuaA9 PHE 20 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.09 1uuaA9 PHE 20 HZ -0.11 -0.05 -0.06 -0.04 7.32 7.06 1uuaA9 TYR 21 H 0.16 0.30 0.17 -0.55 8.29 8.38 1uuaA9 TYR 21 HA -0.31 0.09 0.65 -0.75 4.56 4.23 1uuaA9 TYR 21 HB2 -0.24 -0.04 -0.05 -0.04 3.06 2.69 1uuaA9 TYR 21 HB3 -0.14 0.06 -0.04 -0.04 2.98 2.82 1uuaA9 TYR 21 HD2 -0.13 -0.14 -0.30 -0.04 7.15 6.54 1uuaA9 TYR 21 HE2 -0.08 0.05 -0.03 -0.04 6.85 6.74 1uuaA9 ASN 22 H -0.81 0.56 0.23 -0.55 8.53 7.96 1uuaA9 ASN 22 HA -0.20 0.20 0.79 -0.75 4.76 4.80 1uuaA9 ASN 22 HB2 -0.41 -0.12 0.26 -0.04 2.88 2.57 1uuaA9 ASN 22 HB3 -0.21 -0.08 0.11 -0.04 2.79 2.57 1uuaA9 ASN 22 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.92 1uuaA9 ASN 22 HD22 -0.11 0.01 -0.03 -0.04 7.74 7.57 1uuaA9 ALA 23 H -0.09 0.29 0.14 -0.55 8.40 8.19 1uuaA9 ALA 23 HA -0.13 0.17 0.60 -0.75 4.34 4.22 1uuaA9 ALA 23 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 1uuaA9 LYS 24 H -0.15 -0.06 -0.39 -0.55 8.42 7.27 1uuaA9 LYS 24 HA -0.04 0.25 0.76 -0.75 4.32 4.53 1uuaA9 LYS 24 HB2 -0.07 -0.06 0.02 -0.04 1.87 1.72 1uuaA9 LYS 24 HB3 -0.04 0.05 0.03 -0.04 1.79 1.79 1uuaA9 LYS 24 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.45 1uuaA9 LYS 24 HG3 -0.03 -0.08 -0.07 -0.04 1.46 1.24 1uuaA9 LYS 24 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1uuaA9 LYS 24 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 1uuaA9 LYS 24 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1uuaA9 LYS 24 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1uuaA9 ALA 25 H -0.18 -0.16 -0.06 -0.55 8.40 7.46 1uuaA9 ALA 25 HA -0.06 0.25 0.76 -0.75 4.34 4.54 1uuaA9 ALA 25 HB3 -0.09 0.00 -0.03 -0.04 1.41 1.25 1uuaA9 GLY 26 H -0.34 0.07 0.19 -0.55 8.43 7.81 1uuaA9 GLY 26 HA2 -0.01 0.19 0.76 -0.51 4.01 4.44 1uuaA9 GLY 26 HA3 -0.43 0.12 0.37 -0.51 4.01 3.56 1uuaA9 LEU 27 H -0.28 -0.09 0.02 -0.55 8.37 7.48 1uuaA9 LEU 27 HA -0.07 0.21 0.77 -0.75 4.35 4.51 1uuaA9 LEU 27 HB2 -0.08 0.04 -0.00 -0.04 1.64 1.56 1uuaA9 LEU 27 HB3 -0.09 0.06 -0.07 -0.04 1.64 1.50 1uuaA9 LEU 27 HG -0.10 0.05 -0.07 -0.04 1.64 1.48 1uuaA9 LEU 27 HD13 -0.20 -0.03 0.05 -0.04 0.93 0.71 1uuaA9 LEU 27 HD23 -0.16 0.00 -0.39 -0.04 0.89 0.30 1uuaA9 CYS 28 H -0.04 0.16 0.11 -0.55 8.50 8.18 1uuaA9 CYS 28 HA -0.22 0.35 0.90 -0.75 4.58 4.85 1uuaA9 CYS 28 HB2 0.13 -0.06 0.14 -0.04 2.97 3.14 1uuaA9 CYS 28 HB3 0.19 0.01 -0.06 -0.04 2.97 3.06 1uuaA9 GLN 29 H -0.57 0.47 0.31 -0.55 8.47 8.14 1uuaA9 GLN 29 HA -0.17 0.09 0.64 -0.75 4.36 4.17 1uuaA9 GLN 29 HB2 -0.34 -0.01 0.04 -0.04 2.15 1.79 1uuaA9 GLN 29 HB3 -0.07 0.02 -0.03 -0.04 2.02 1.89 1uuaA9 GLN 29 HG2 0.05 0.07 0.08 -0.04 2.40 2.56 1uuaA9 GLN 29 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.34 1uuaA9 GLN 29 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 1uuaA9 GLN 29 HE22 0.06 -0.00 -0.01 -0.04 7.69 7.69 1uuaA9 THR 30 H -0.12 0.11 0.16 -0.55 8.28 7.88 1uuaA9 THR 30 HA -0.31 0.27 0.78 -0.75 4.39 4.38 1uuaA9 THR 30 HB -0.15 0.02 -0.07 -0.04 4.32 4.08 1uuaA9 THR 30 HG23 -0.69 0.01 -0.07 -0.04 1.22 0.43 1uuaA9 PHE 31 H 0.07 1.09 0.34 -0.55 8.34 9.29 1uuaA9 PHE 31 HA 0.03 0.04 0.61 -0.75 4.62 4.55 1uuaA9 PHE 31 HB2 0.02 -0.06 0.06 -0.04 3.15 3.13 1uuaA9 PHE 31 HB3 0.12 0.01 -0.33 -0.04 3.06 2.82 1uuaA9 PHE 31 HD2 0.16 -0.01 -0.18 -0.04 7.28 7.21 1uuaA9 PHE 31 HE2 0.18 -0.00 -0.36 -0.04 7.38 7.15 1uuaA9 PHE 31 HZ 0.05 0.18 0.03 -0.04 7.32 7.55 1uuaA9 VAL 32 H 0.09 0.09 0.10 -0.55 8.24 7.97 1uuaA9 VAL 32 HA -0.10 0.15 0.56 -0.75 4.13 3.98 1uuaA9 VAL 32 HB 0.02 -0.02 -0.07 -0.04 2.12 2.01 1uuaA9 VAL 32 HG13 -0.01 0.03 -0.28 -0.04 0.97 0.66 1uuaA9 VAL 32 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1uuaA9 TYR 33 H 0.00 0.22 0.24 -0.55 8.29 8.20 1uuaA9 TYR 33 HA -0.03 0.02 0.62 -0.75 4.56 4.42 1uuaA9 TYR 33 HB2 -0.22 0.12 -0.16 -0.04 3.06 2.76 1uuaA9 TYR 33 HB3 -0.10 0.04 0.01 -0.04 2.98 2.88 1uuaA9 TYR 33 HD2 0.04 0.08 -0.02 -0.04 7.15 7.21 1uuaA9 TYR 33 HE2 0.06 0.02 -0.01 -0.04 6.85 6.88 1uuaA9 GLY 34 H -0.47 0.13 0.14 -0.55 8.43 7.68 1uuaA9 GLY 34 HA2 -0.25 -0.03 0.14 -0.51 4.01 3.36 1uuaA9 GLY 34 HA3 -0.20 0.24 0.64 -0.51 4.01 4.18 1uuaA9 GLY 35 H -0.75 0.01 0.18 -0.55 8.43 7.32 1uuaA9 GLY 35 HA2 -0.30 0.29 0.74 -0.51 4.01 4.23 1uuaA9 GLY 35 HA3 -0.43 0.01 0.30 -0.51 4.01 3.38 1uuaA9 CYS 36 H -0.19 -0.07 0.10 -0.55 8.50 7.79 1uuaA9 CYS 36 HA -0.04 0.27 0.75 -0.75 4.58 4.81 1uuaA9 CYS 36 HB2 -0.03 0.10 -0.01 -0.04 2.97 2.98 1uuaA9 CYS 36 HB3 -0.07 -0.03 -0.03 -0.04 2.97 2.80 1uuaA9 ARG 37 H -0.01 -0.04 0.12 -0.55 8.46 7.97 1uuaA9 ARG 37 HA 0.06 0.28 0.83 -0.75 4.34 4.77 1uuaA9 ARG 37 HB2 0.13 -0.03 0.02 -0.04 1.90 1.98 1uuaA9 ARG 37 HB3 0.18 0.07 0.11 -0.04 1.80 2.12 1uuaA9 ARG 37 HG2 0.06 0.10 -0.05 -0.04 1.67 1.73 1uuaA9 ARG 37 HG3 0.03 -0.11 -0.21 -0.04 1.67 1.33 1uuaA9 ARG 37 HD2 0.14 0.03 -0.02 -0.04 3.22 3.33 1uuaA9 ARG 37 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1uuaA9 ALA 38 H 0.08 -0.16 -0.24 -0.55 8.40 7.54 1uuaA9 ALA 38 HA 0.38 -0.15 0.32 -0.75 4.34 4.14 1uuaA9 ALA 38 HB3 0.18 0.04 -0.08 -0.04 1.41 1.51 1uuaA9 LYS 39 H 0.33 -0.00 0.01 -0.55 8.42 8.21 1uuaA9 LYS 39 HA 0.14 0.27 0.73 -0.75 4.32 4.70 1uuaA9 LYS 39 HB2 0.40 0.06 0.11 -0.04 1.87 2.40 1uuaA9 LYS 39 HB3 0.21 -0.20 0.25 -0.04 1.79 2.00 1uuaA9 LYS 39 HG2 0.00 0.08 0.05 -0.04 1.46 1.55 1uuaA9 LYS 39 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1uuaA9 LYS 39 HD2 0.10 -0.14 0.13 -0.04 1.69 1.74 1uuaA9 LYS 39 HD3 0.08 0.10 0.02 -0.04 1.68 1.83 1uuaA9 LYS 39 HE2 0.03 0.02 0.02 -0.04 2.99 3.03 1uuaA9 LYS 39 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 1uuaA9 ARG 40 H 0.16 -0.04 0.17 -0.55 8.46 8.20 1uuaA9 ARG 40 HA 0.12 0.20 0.74 -0.75 4.34 4.65 1uuaA9 ARG 40 HB2 0.22 0.01 0.02 -0.04 1.90 2.12 1uuaA9 ARG 40 HB3 0.30 -0.03 -0.02 -0.04 1.80 2.00 1uuaA9 ARG 40 HG2 0.02 0.07 -0.01 -0.04 1.67 1.71 1uuaA9 ARG 40 HG3 0.07 -0.02 -0.41 -0.04 1.67 1.26 1uuaA9 ARG 40 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1uuaA9 ARG 40 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1uuaA9 ASN 41 H 0.19 -0.04 0.16 -0.55 8.53 8.29 1uuaA9 ASN 41 HA 0.29 0.07 0.65 -0.75 4.76 5.02 1uuaA9 ASN 41 HB2 0.13 0.16 0.19 -0.04 2.88 3.33 1uuaA9 ASN 41 HB3 0.10 -0.03 0.19 -0.04 2.79 3.01 1uuaA9 ASN 41 HD21 0.38 -0.13 0.17 -0.04 7.03 7.42 1uuaA9 ASN 41 HD22 0.10 0.28 0.06 -0.04 7.74 8.13 1uuaA9 ASN 42 H 0.28 0.33 0.16 -0.55 8.53 8.75 1uuaA9 ASN 42 HA 0.32 0.14 0.61 -0.75 4.76 5.07 1uuaA9 ASN 42 HB2 -0.14 0.02 -0.08 -0.04 2.88 2.64 1uuaA9 ASN 42 HB3 -0.20 -0.05 -0.09 -0.04 2.79 2.40 1uuaA9 ASN 42 HD21 0.02 -0.05 -0.16 -0.04 7.03 6.80 1uuaA9 ASN 42 HD22 0.04 -0.20 -0.95 -0.04 7.74 6.59 1uuaA9 PHE 43 H 0.38 0.60 0.18 -0.55 8.34 8.95 1uuaA9 PHE 43 HA 0.04 0.13 0.89 -0.75 4.62 4.92 1uuaA9 PHE 43 HB2 0.14 0.16 0.05 -0.04 3.15 3.45 1uuaA9 PHE 43 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 1uuaA9 PHE 43 HD2 0.05 -0.13 -0.25 -0.04 7.28 6.92 1uuaA9 PHE 43 HE2 0.00 0.00 -0.11 -0.04 7.38 7.24 1uuaA9 PHE 43 HZ 0.06 0.01 -0.04 -0.04 7.32 7.31 1uuaA9 LYS 44 H -0.01 0.24 0.08 -0.55 8.42 8.18 1uuaA9 LYS 44 HA 0.04 0.08 0.55 -0.75 4.32 4.23 1uuaA9 LYS 44 HB2 -0.02 0.01 0.07 -0.04 1.87 1.90 1uuaA9 LYS 44 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 1uuaA9 LYS 44 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 1uuaA9 LYS 44 HG3 -0.03 0.00 0.18 -0.04 1.46 1.57 1uuaA9 LYS 44 HD2 0.04 0.04 0.03 -0.04 1.69 1.76 1uuaA9 LYS 44 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.54 1uuaA9 LYS 44 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 1uuaA9 LYS 44 HE3 0.03 0.01 -0.11 -0.04 2.99 2.88 1uuaA9 SER 45 H 0.05 0.07 -0.57 -0.55 8.46 7.45 1uuaA9 SER 45 HA -0.23 0.22 0.85 -0.75 4.49 4.57 1uuaA9 SER 45 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 1uuaA9 SER 45 HB3 -0.04 -0.06 0.02 -0.04 3.93 3.81 1uuaA9 ALA 46 H -0.26 0.24 0.11 -0.55 8.40 7.94 1uuaA9 ALA 46 HA -0.02 0.13 0.38 -0.75 4.34 4.08 1uuaA9 ALA 46 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1uuaA9 GLU 47 H -0.04 0.09 -0.06 -0.55 8.60 8.05 1uuaA9 GLU 47 HA -0.01 0.13 0.34 -0.75 4.29 3.99 1uuaA9 GLU 47 HB2 -0.00 -0.08 0.07 -0.04 2.09 2.03 1uuaA9 GLU 47 HB3 0.00 0.10 -0.02 -0.04 1.99 2.03 1uuaA9 GLU 47 HG2 -0.01 0.07 0.04 -0.04 2.34 2.40 1uuaA9 GLU 47 HG3 -0.02 -0.07 0.08 -0.04 2.34 2.29 1uuaA9 ASP 48 H 0.05 0.05 -0.27 -0.55 8.40 7.68 1uuaA9 ASP 48 HA 0.08 0.12 0.40 -0.75 4.63 4.47 1uuaA9 ASP 48 HB2 0.27 -0.00 0.06 -0.04 2.71 3.00 1uuaA9 ASP 48 HB3 0.34 0.06 -0.02 -0.04 2.70 3.04 1uuaA9 CYS 49 H 0.10 0.38 -0.18 -0.55 8.50 8.25 1uuaA9 CYS 49 HA -1.15 -0.01 0.30 -0.75 4.58 2.97 1uuaA9 CYS 49 HB2 0.03 0.04 0.02 -0.04 2.97 3.02 1uuaA9 CYS 49 HB3 -0.02 0.09 0.15 -0.04 2.97 3.14 1uuaA9 MET 50 H -0.07 0.60 -0.18 -0.55 8.47 8.27 1uuaA9 MET 50 HA -0.14 0.06 0.38 -0.75 4.52 4.07 1uuaA9 MET 50 HB2 -0.03 0.06 0.09 -0.04 2.15 2.23 1uuaA9 MET 50 HB3 -0.03 0.09 0.01 -0.04 2.03 2.05 1uuaA9 MET 50 HG2 0.05 0.08 -0.00 -0.04 2.63 2.72 1uuaA9 MET 50 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 1uuaA9 MET 50 HE3 0.01 0.03 -0.01 -0.04 2.10 2.09 1uuaA9 ARG 51 H -0.06 0.36 -0.14 -0.55 8.46 8.08 1uuaA9 ARG 51 HA -0.04 0.07 0.38 -0.75 4.34 3.99 1uuaA9 ARG 51 HB2 -0.00 0.17 0.16 -0.04 1.90 2.19 1uuaA9 ARG 51 HB3 0.02 -0.04 0.10 -0.04 1.80 1.84 1uuaA9 ARG 51 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 1uuaA9 ARG 51 HG3 -0.01 0.00 0.06 -0.04 1.67 1.69 1uuaA9 ARG 51 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1uuaA9 ARG 51 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1uuaA9 THR 52 H -0.14 0.39 -0.36 -0.55 8.28 7.62 1uuaA9 THR 52 HA -0.03 0.18 0.84 -0.75 4.39 4.62 1uuaA9 THR 52 HB -0.11 -0.02 0.06 -0.04 4.32 4.20 1uuaA9 THR 52 HG23 0.15 -0.02 -0.02 -0.04 1.22 1.29 1uuaA9 CYS 53 H -0.41 0.46 0.07 -0.55 8.50 8.06 1uuaA9 CYS 53 HA -0.43 0.09 0.72 -0.75 4.58 4.21 1uuaA9 CYS 53 HB2 -0.71 -0.00 0.07 -0.04 2.97 2.29 1uuaA9 CYS 53 HB3 -0.46 -0.17 0.03 -0.04 2.97 2.33 1uuaA9 GLY 54 H -0.31 0.29 -0.58 -0.55 8.43 7.28 1uuaA9 GLY 54 HA2 -0.20 -0.03 0.38 -0.51 4.01 3.65 1uuaA9 GLY 54 HA3 -0.43 0.03 0.77 -0.51 4.01 3.88 1uuaA9 GLY 55 H -0.18 0.06 -0.08 -0.55 8.43 7.69 1uuaA9 GLY 55 HA2 -0.07 -0.00 0.27 -0.51 4.01 3.70 1uuaA9 GLY 55 HA3 -0.06 0.22 0.68 -0.51 4.01 4.34 1uuaA9 ALA 56 H -0.04 0.03 -0.01 -0.55 8.40 7.83 1uuaA9 ALA 56 HA -0.01 0.24 0.58 -0.75 4.34 4.40 1uuaA9 ALA 56 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41