============================================================================= 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 -6.590 9.466 5.298 -99.200 -91.000 TYR 8 0.840 6.107 12.120 -0.872 -99.200 -91.000 TYR 19 0.840 -5.497 -3.500 -0.380 -99.200 -91.000 PHE 20 1.000 -3.063 4.597 -3.527 -99.200 -91.000 TYR 21 0.840 -11.348 6.753 -2.804 -99.200 -91.000 PHE 31 1.000 0.306 3.499 -0.364 -99.200 -91.000 TYR 33 0.840 4.544 3.650 5.305 -99.200 -91.000 PHE 43 1.000 -7.945 3.389 4.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA12 ASP 1 HA -0.22 -0.01 0.23 -0.75 4.63 3.86 1uuaA12 ASP 1 HB2 -0.09 0.01 0.03 -0.04 2.71 2.61 1uuaA12 ASP 1 HB3 -0.23 -0.12 0.04 -0.04 2.70 2.34 1uuaA12 PHE 2 H -0.70 0.20 0.10 -0.55 8.34 7.38 1uuaA12 PHE 2 HA 0.06 0.20 0.75 -0.75 4.62 4.87 1uuaA12 PHE 2 HB2 0.12 -0.03 0.08 -0.04 3.15 3.28 1uuaA12 PHE 2 HB3 0.07 0.01 -0.05 -0.04 3.06 3.05 1uuaA12 PHE 2 HD2 0.12 -0.03 -0.16 -0.04 7.28 7.17 1uuaA12 PHE 2 HE2 0.21 -0.01 -0.02 -0.04 7.38 7.52 1uuaA12 PHE 2 HZ 0.08 0.00 0.01 -0.04 7.32 7.38 1uuaA12 CYS 3 H -0.13 0.10 -0.25 -0.55 8.50 7.67 1uuaA12 CYS 3 HA 0.07 0.13 0.53 -0.75 4.58 4.55 1uuaA12 CYS 3 HB2 -0.19 -0.02 0.06 -0.04 2.97 2.78 1uuaA12 CYS 3 HB3 -0.17 0.04 -0.02 -0.04 2.97 2.77 1uuaA12 LEU 4 H 0.04 0.06 -0.34 -0.55 8.37 7.59 1uuaA12 LEU 4 HA 0.09 0.15 0.77 -0.75 4.35 4.61 1uuaA12 LEU 4 HB2 0.01 0.07 -0.04 -0.04 1.64 1.64 1uuaA12 LEU 4 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1uuaA12 LEU 4 HG -0.03 -0.09 -0.40 -0.04 1.64 1.07 1uuaA12 LEU 4 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1uuaA12 LEU 4 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1uuaA12 GLU 5 H 0.12 -0.07 -0.18 -0.55 8.60 7.92 1uuaA12 GLU 5 HA 0.07 0.16 0.74 -0.75 4.29 4.50 1uuaA12 GLU 5 HB2 0.14 -0.09 0.15 -0.04 2.09 2.24 1uuaA12 GLU 5 HB3 0.08 0.08 0.07 -0.04 1.99 2.17 1uuaA12 GLU 5 HG2 0.05 0.07 0.06 -0.04 2.34 2.48 1uuaA12 GLU 5 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1uuaA12 PRO 6 HA 0.13 0.02 0.48 -0.51 4.44 4.56 1uuaA12 PRO 6 HB2 0.07 0.12 0.01 -0.04 2.28 2.43 1uuaA12 PRO 6 HB3 0.07 -0.04 0.11 -0.04 2.02 2.12 1uuaA12 PRO 6 HG2 0.05 0.03 0.07 -0.04 2.03 2.13 1uuaA12 PRO 6 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 1uuaA12 PRO 6 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1uuaA12 PRO 6 HD3 0.05 0.15 0.28 -0.04 3.65 4.09 1uuaA12 PRO 7 HA -0.22 0.07 0.38 -0.51 4.44 4.17 1uuaA12 PRO 7 HB2 -0.34 -0.02 -0.04 -0.04 2.28 1.83 1uuaA12 PRO 7 HB3 -0.97 0.04 0.04 -0.04 2.02 1.09 1uuaA12 PRO 7 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1uuaA12 PRO 7 HG3 0.09 0.02 0.02 -0.04 2.03 2.13 1uuaA12 PRO 7 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 1uuaA12 PRO 7 HD3 0.47 0.12 0.14 -0.04 3.65 4.33 1uuaA12 TYR 8 H -0.06 0.16 0.01 -0.55 8.29 7.86 1uuaA12 TYR 8 HA -0.02 0.12 0.75 -0.75 4.56 4.65 1uuaA12 TYR 8 HB2 -0.00 0.11 -0.15 -0.04 3.06 2.98 1uuaA12 TYR 8 HB3 0.01 -0.03 0.06 -0.04 2.98 2.98 1uuaA12 TYR 8 HD2 0.01 0.04 -0.09 -0.04 7.15 7.08 1uuaA12 TYR 8 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1uuaA12 THR 9 H -0.09 0.11 -0.02 -0.55 8.28 7.73 1uuaA12 THR 9 HA -0.10 0.20 0.79 -0.75 4.39 4.52 1uuaA12 THR 9 HB -0.06 0.01 0.13 -0.04 4.32 4.37 1uuaA12 THR 9 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.15 1uuaA12 GLY 10 H -0.14 0.00 0.11 -0.55 8.43 7.85 1uuaA12 GLY 10 HA2 -0.23 0.16 0.60 -0.51 4.01 4.04 1uuaA12 GLY 10 HA3 -0.13 0.04 0.28 -0.51 4.01 3.70 1uuaA12 PRO 11 HA -0.04 0.10 0.40 -0.51 4.44 4.39 1uuaA12 PRO 11 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.21 1uuaA12 PRO 11 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1uuaA12 PRO 11 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 1uuaA12 PRO 11 HG3 -0.03 0.03 0.05 -0.04 2.03 2.05 1uuaA12 PRO 11 HD2 -0.08 0.12 0.15 -0.04 3.68 3.83 1uuaA12 PRO 11 HD3 -0.08 0.08 0.20 -0.04 3.65 3.82 1uuaA12 CYS 12 H -0.09 0.11 -0.61 -0.55 8.50 7.36 1uuaA12 CYS 12 HA -0.05 0.12 0.65 -0.75 4.58 4.54 1uuaA12 CYS 12 HB2 -0.10 0.05 0.01 -0.04 2.97 2.90 1uuaA12 CYS 12 HB3 -0.10 -0.06 -0.10 -0.04 2.97 2.68 1uuaA12 LYS 13 H -0.05 0.17 -0.01 -0.55 8.42 7.98 1uuaA12 LYS 13 HA -0.04 0.10 0.71 -0.75 4.32 4.33 1uuaA12 LYS 13 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1uuaA12 LYS 13 HB3 -0.02 0.04 0.05 -0.04 1.79 1.81 1uuaA12 LYS 13 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.33 1uuaA12 LYS 13 HG3 -0.03 0.04 -0.67 -0.04 1.46 0.76 1uuaA12 LYS 13 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1uuaA12 LYS 13 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1uuaA12 LYS 13 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1uuaA12 LYS 13 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1uuaA12 ALA 14 H -0.06 0.10 -0.08 -0.55 8.40 7.81 1uuaA12 ALA 14 HA -0.04 0.14 0.51 -0.75 4.34 4.19 1uuaA12 ALA 14 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.29 1uuaA12 ARG 15 H -0.03 0.15 0.13 -0.55 8.46 8.17 1uuaA12 ARG 15 HA -0.02 0.23 0.79 -0.75 4.34 4.59 1uuaA12 ARG 15 HB2 -0.01 0.02 0.21 -0.04 1.90 2.09 1uuaA12 ARG 15 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 1uuaA12 ARG 15 HG2 -0.01 0.02 0.06 -0.04 1.67 1.69 1uuaA12 ARG 15 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 1uuaA12 ARG 15 HD2 -0.01 0.02 -0.09 -0.04 3.22 3.11 1uuaA12 ARG 15 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1uuaA12 ILE 16 H -0.03 0.06 -0.40 -0.55 8.25 7.33 1uuaA12 ILE 16 HA -0.01 0.22 0.93 -0.75 4.18 4.57 1uuaA12 ILE 16 HB 0.02 0.17 0.25 -0.04 1.89 2.29 1uuaA12 ILE 16 HG12 0.00 0.08 -0.08 -0.04 1.49 1.45 1uuaA12 ILE 16 HG13 -0.01 -0.25 -0.40 -0.04 1.21 0.51 1uuaA12 ILE 16 HG23 0.00 0.03 -0.05 -0.04 0.93 0.87 1uuaA12 ILE 16 HD13 0.02 0.00 0.00 -0.04 0.88 0.86 1uuaA12 ILE 17 H -0.02 0.18 -0.03 -0.55 8.25 7.84 1uuaA12 ILE 17 HA -0.12 -0.03 0.50 -0.75 4.18 3.78 1uuaA12 ILE 17 HB 0.01 0.02 -0.02 -0.04 1.89 1.86 1uuaA12 ILE 17 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 1uuaA12 ILE 17 HG13 -0.03 -0.06 -0.14 -0.04 1.21 0.93 1uuaA12 ILE 17 HG23 -0.02 0.03 -0.23 -0.04 0.93 0.67 1uuaA12 ILE 17 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1uuaA12 ARG 18 H -0.21 0.81 0.16 -0.55 8.46 8.68 1uuaA12 ARG 18 HA 0.13 0.12 0.78 -0.75 4.34 4.62 1uuaA12 ARG 18 HB2 -0.28 0.01 -0.08 -0.04 1.90 1.51 1uuaA12 ARG 18 HB3 -0.17 0.03 0.23 -0.04 1.80 1.85 1uuaA12 ARG 18 HG2 0.02 0.16 0.18 -0.04 1.67 1.99 1uuaA12 ARG 18 HG3 -0.05 0.03 0.00 -0.04 1.67 1.61 1uuaA12 ARG 18 HD2 -0.17 -0.05 0.02 -0.04 3.22 2.98 1uuaA12 ARG 18 HD3 -0.15 -0.05 -0.08 -0.04 3.22 2.90 1uuaA12 TYR 19 H 0.35 0.47 0.38 -0.55 8.29 8.93 1uuaA12 TYR 19 HA 0.36 0.19 1.12 -0.75 4.56 5.48 1uuaA12 TYR 19 HB2 0.24 -0.08 -0.54 -0.04 3.06 2.64 1uuaA12 TYR 19 HB3 0.23 -0.03 -0.15 -0.04 2.98 2.99 1uuaA12 TYR 19 HD2 0.09 -0.15 -0.46 -0.04 7.15 6.58 1uuaA12 TYR 19 HE2 0.05 -0.08 -0.05 -0.04 6.85 6.73 1uuaA12 PHE 20 H 0.43 0.54 0.16 -0.55 8.34 8.91 1uuaA12 PHE 20 HA 0.39 0.07 0.28 -0.75 4.62 4.60 1uuaA12 PHE 20 HB2 -0.02 0.04 0.09 -0.04 3.15 3.22 1uuaA12 PHE 20 HB3 0.11 0.20 -0.27 -0.04 3.06 3.07 1uuaA12 PHE 20 HD2 0.03 0.04 -0.31 -0.04 7.28 7.01 1uuaA12 PHE 20 HE2 -0.04 0.02 -0.19 -0.04 7.38 7.14 1uuaA12 PHE 20 HZ -0.06 0.01 -0.10 -0.04 7.32 7.13 1uuaA12 TYR 21 H 0.22 0.32 0.09 -0.55 8.29 8.36 1uuaA12 TYR 21 HA -0.29 0.10 0.93 -0.75 4.56 4.55 1uuaA12 TYR 21 HB2 -0.08 -0.07 -0.19 -0.04 3.06 2.68 1uuaA12 TYR 21 HB3 0.03 0.08 0.03 -0.04 2.98 3.08 1uuaA12 TYR 21 HD2 -0.07 -0.04 -0.41 -0.04 7.15 6.58 1uuaA12 TYR 21 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.61 1uuaA12 ASN 22 H -0.69 0.56 0.24 -0.55 8.53 8.10 1uuaA12 ASN 22 HA -0.09 0.28 0.84 -0.75 4.76 5.04 1uuaA12 ASN 22 HB2 -0.34 0.02 0.20 -0.04 2.88 2.73 1uuaA12 ASN 22 HB3 -0.13 -0.14 0.05 -0.04 2.79 2.52 1uuaA12 ASN 22 HD21 0.49 0.01 -0.04 -0.04 7.03 7.44 1uuaA12 ASN 22 HD22 0.11 0.05 0.03 -0.04 7.74 7.88 1uuaA12 ALA 23 H 0.06 0.32 -0.06 -0.55 8.40 8.17 1uuaA12 ALA 23 HA 0.11 0.13 0.50 -0.75 4.34 4.33 1uuaA12 ALA 23 HB3 0.09 0.08 0.10 -0.04 1.41 1.64 1uuaA12 LYS 24 H -0.06 -0.11 -0.76 -0.55 8.42 6.94 1uuaA12 LYS 24 HA -0.01 0.24 0.72 -0.75 4.32 4.52 1uuaA12 LYS 24 HB2 -0.00 -0.00 -0.02 -0.04 1.87 1.81 1uuaA12 LYS 24 HB3 -0.03 -0.06 0.00 -0.04 1.79 1.66 1uuaA12 LYS 24 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1uuaA12 LYS 24 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1uuaA12 LYS 24 HD2 0.00 0.07 0.05 -0.04 1.69 1.77 1uuaA12 LYS 24 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1uuaA12 LYS 24 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1uuaA12 LYS 24 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1uuaA12 ALA 25 H -0.12 -0.05 -0.00 -0.55 8.40 7.68 1uuaA12 ALA 25 HA -0.06 0.23 0.77 -0.75 4.34 4.52 1uuaA12 ALA 25 HB3 -0.12 -0.01 0.04 -0.04 1.41 1.29 1uuaA12 GLY 26 H -0.21 0.27 0.17 -0.55 8.43 8.11 1uuaA12 GLY 26 HA2 -0.05 0.17 0.69 -0.51 4.01 4.31 1uuaA12 GLY 26 HA3 -0.06 0.06 0.29 -0.51 4.01 3.79 1uuaA12 LEU 27 H -0.42 0.01 0.04 -0.55 8.37 7.46 1uuaA12 LEU 27 HA -0.30 0.23 0.84 -0.75 4.35 4.37 1uuaA12 LEU 27 HB2 -0.13 -0.04 0.13 -0.04 1.64 1.57 1uuaA12 LEU 27 HB3 -0.11 0.10 -0.09 -0.04 1.64 1.50 1uuaA12 LEU 27 HG -0.20 -0.07 -0.16 -0.04 1.64 1.16 1uuaA12 LEU 27 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 1uuaA12 LEU 27 HD23 -0.11 -0.02 -0.28 -0.04 0.89 0.44 1uuaA12 CYS 28 H -0.13 0.14 0.18 -0.55 8.50 8.14 1uuaA12 CYS 28 HA -0.28 0.13 1.00 -0.75 4.58 4.68 1uuaA12 CYS 28 HB2 0.03 -0.09 0.19 -0.04 2.97 3.06 1uuaA12 CYS 28 HB3 0.08 0.08 0.03 -0.04 2.97 3.12 1uuaA12 GLN 29 H -0.39 0.42 0.21 -0.55 8.47 8.15 1uuaA12 GLN 29 HA -0.13 0.21 0.85 -0.75 4.36 4.53 1uuaA12 GLN 29 HB2 -0.57 -0.01 -0.03 -0.04 2.15 1.50 1uuaA12 GLN 29 HB3 0.10 -0.08 0.13 -0.04 2.02 2.12 1uuaA12 GLN 29 HG2 -0.10 0.01 -0.03 -0.04 2.40 2.24 1uuaA12 GLN 29 HG3 -0.09 0.05 -0.01 -0.04 2.39 2.30 1uuaA12 GLN 29 HE21 -0.40 0.25 -0.06 -0.04 6.97 6.72 1uuaA12 GLN 29 HE22 -0.51 -0.05 -0.03 -0.04 7.69 7.05 1uuaA12 THR 30 H 0.08 0.20 0.14 -0.55 8.28 8.16 1uuaA12 THR 30 HA -0.08 0.24 1.13 -0.75 4.39 4.92 1uuaA12 THR 30 HB -0.16 0.08 0.02 -0.04 4.32 4.21 1uuaA12 THR 30 HG23 -0.88 0.02 -0.15 -0.04 1.22 0.17 1uuaA12 PHE 31 H 0.24 0.64 0.09 -0.55 8.34 8.75 1uuaA12 PHE 31 HA -0.04 0.09 0.76 -0.75 4.62 4.68 1uuaA12 PHE 31 HB2 -0.30 -0.02 0.06 -0.04 3.15 2.84 1uuaA12 PHE 31 HB3 -0.46 -0.07 -0.33 -0.04 3.06 2.15 1uuaA12 PHE 31 HD2 -0.05 -0.13 -0.29 -0.04 7.28 6.77 1uuaA12 PHE 31 HE2 0.05 0.11 0.04 -0.04 7.38 7.55 1uuaA12 PHE 31 HZ -0.00 -0.03 0.04 -0.04 7.32 7.28 1uuaA12 VAL 32 H -0.04 0.10 0.12 -0.55 8.24 7.87 1uuaA12 VAL 32 HA -0.19 0.07 0.53 -0.75 4.13 3.79 1uuaA12 VAL 32 HB -0.06 -0.00 -0.03 -0.04 2.12 1.99 1uuaA12 VAL 32 HG13 -0.05 0.11 -0.36 -0.04 0.97 0.62 1uuaA12 VAL 32 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1uuaA12 TYR 33 H -0.06 0.21 0.14 -0.55 8.29 8.03 1uuaA12 TYR 33 HA -0.12 0.11 0.62 -0.75 4.56 4.41 1uuaA12 TYR 33 HB2 -0.33 0.10 -0.17 -0.04 3.06 2.61 1uuaA12 TYR 33 HB3 -0.15 0.00 0.04 -0.04 2.98 2.82 1uuaA12 TYR 33 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.08 1uuaA12 TYR 33 HE2 0.01 -0.21 0.05 -0.04 6.85 6.66 1uuaA12 GLY 34 H -0.54 0.34 0.18 -0.55 8.43 7.87 1uuaA12 GLY 34 HA2 -0.17 -0.07 0.33 -0.51 4.01 3.59 1uuaA12 GLY 34 HA3 -0.15 0.21 0.80 -0.51 4.01 4.36 1uuaA12 GLY 35 H -0.12 0.15 0.12 -0.55 8.43 8.04 1uuaA12 GLY 35 HA2 -0.08 0.05 0.32 -0.51 4.01 3.80 1uuaA12 GLY 35 HA3 -0.14 0.21 0.56 -0.51 4.01 4.13 1uuaA12 CYS 36 H -0.15 -0.09 -0.44 -0.55 8.50 7.27 1uuaA12 CYS 36 HA -0.06 0.21 0.76 -0.75 4.58 4.73 1uuaA12 CYS 36 HB2 -0.10 0.09 -0.02 -0.04 2.97 2.90 1uuaA12 CYS 36 HB3 -0.07 0.05 0.03 -0.04 2.97 2.94 1uuaA12 ARG 37 H -0.18 -0.01 -0.05 -0.55 8.46 7.67 1uuaA12 ARG 37 HA -0.02 0.16 0.88 -0.75 4.34 4.61 1uuaA12 ARG 37 HB2 -0.27 0.12 0.13 -0.04 1.90 1.84 1uuaA12 ARG 37 HB3 -0.41 0.12 -0.08 -0.04 1.80 1.38 1uuaA12 ARG 37 HG2 -0.66 -0.06 -0.17 -0.04 1.67 0.74 1uuaA12 ARG 37 HG3 -0.09 0.09 -0.04 -0.04 1.67 1.59 1uuaA12 ARG 37 HD2 -0.13 -0.27 -0.57 -0.04 3.22 2.21 1uuaA12 ARG 37 HD3 -0.21 0.10 0.00 -0.04 3.22 3.07 1uuaA12 ALA 38 H 0.05 0.18 0.07 -0.55 8.40 8.15 1uuaA12 ALA 38 HA 0.01 0.10 0.86 -0.75 4.34 4.54 1uuaA12 ALA 38 HB3 0.13 0.01 0.03 -0.04 1.41 1.54 1uuaA12 LYS 39 H 0.48 0.10 0.14 -0.55 8.42 8.59 1uuaA12 LYS 39 HA 0.17 0.26 0.87 -0.75 4.32 4.85 1uuaA12 LYS 39 HB2 0.28 0.09 0.08 -0.04 1.87 2.27 1uuaA12 LYS 39 HB3 0.13 -0.24 0.18 -0.04 1.79 1.82 1uuaA12 LYS 39 HG2 0.24 0.12 -0.00 -0.04 1.46 1.79 1uuaA12 LYS 39 HG3 0.10 -0.11 0.06 -0.04 1.46 1.47 1uuaA12 LYS 39 HD2 0.07 -0.07 0.09 -0.04 1.69 1.75 1uuaA12 LYS 39 HD3 0.08 0.04 0.11 -0.04 1.68 1.87 1uuaA12 LYS 39 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1uuaA12 LYS 39 HE3 0.07 0.18 -0.02 -0.04 2.99 3.17 1uuaA12 ARG 40 H 0.06 0.13 0.16 -0.55 8.46 8.26 1uuaA12 ARG 40 HA -0.04 0.23 0.83 -0.75 4.34 4.61 1uuaA12 ARG 40 HB2 0.14 0.01 0.03 -0.04 1.90 2.04 1uuaA12 ARG 40 HB3 0.13 0.00 0.15 -0.04 1.80 2.04 1uuaA12 ARG 40 HG2 0.07 -0.03 -0.37 -0.04 1.67 1.29 1uuaA12 ARG 40 HG3 0.09 0.02 -0.05 -0.04 1.67 1.68 1uuaA12 ARG 40 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 1uuaA12 ARG 40 HD3 0.04 0.09 0.02 -0.04 3.22 3.33 1uuaA12 ASN 41 H -0.04 0.03 0.03 -0.55 8.53 8.01 1uuaA12 ASN 41 HA -0.87 0.20 0.98 -0.75 4.76 4.31 1uuaA12 ASN 41 HB2 0.07 0.01 0.03 -0.04 2.88 2.94 1uuaA12 ASN 41 HB3 0.06 -0.02 0.20 -0.04 2.79 3.00 1uuaA12 ASN 41 HD21 0.42 -0.18 0.07 -0.04 7.03 7.29 1uuaA12 ASN 41 HD22 0.37 0.41 0.17 -0.04 7.74 8.65 1uuaA12 ASN 42 H -0.45 0.28 0.04 -0.55 8.53 7.85 1uuaA12 ASN 42 HA 0.22 0.32 0.94 -0.75 4.76 5.49 1uuaA12 ASN 42 HB2 -0.28 -0.02 -0.01 -0.04 2.88 2.53 1uuaA12 ASN 42 HB3 -0.20 0.01 -0.06 -0.04 2.79 2.50 1uuaA12 ASN 42 HD21 -1.04 -0.02 -0.09 -0.04 7.03 5.85 1uuaA12 ASN 42 HD22 -0.51 -0.01 -0.09 -0.04 7.74 7.09 1uuaA12 PHE 43 H 0.29 0.51 0.26 -0.55 8.34 8.85 1uuaA12 PHE 43 HA 0.02 0.17 0.72 -0.75 4.62 4.77 1uuaA12 PHE 43 HB2 0.22 0.01 -0.36 -0.04 3.15 2.98 1uuaA12 PHE 43 HB3 0.08 -0.10 -0.05 -0.04 3.06 2.95 1uuaA12 PHE 43 HD2 0.09 -0.11 -0.29 -0.04 7.28 6.94 1uuaA12 PHE 43 HE2 0.13 0.02 -0.14 -0.04 7.38 7.34 1uuaA12 PHE 43 HZ 0.25 0.03 -0.09 -0.04 7.32 7.47 1uuaA12 LYS 44 H 0.13 0.06 0.16 -0.55 8.42 8.21 1uuaA12 LYS 44 HA -0.10 0.23 0.85 -0.75 4.32 4.55 1uuaA12 LYS 44 HB2 -0.04 0.04 0.05 -0.04 1.87 1.87 1uuaA12 LYS 44 HB3 -0.07 -0.07 0.10 -0.04 1.79 1.71 1uuaA12 LYS 44 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.35 1uuaA12 LYS 44 HG3 -0.14 0.00 -0.03 -0.04 1.46 1.25 1uuaA12 LYS 44 HD2 -0.04 0.05 0.08 -0.04 1.69 1.74 1uuaA12 LYS 44 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.59 1uuaA12 LYS 44 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 1uuaA12 LYS 44 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1uuaA12 SER 45 H -0.09 0.01 0.18 -0.55 8.46 8.01 1uuaA12 SER 45 HA -0.82 0.32 0.79 -0.75 4.49 4.01 1uuaA12 SER 45 HB2 -0.09 -0.09 0.06 -0.04 3.95 3.79 1uuaA12 SER 45 HB3 -0.10 -0.03 0.13 -0.04 3.93 3.89 1uuaA12 ALA 46 H 0.06 0.27 0.13 -0.55 8.40 8.32 1uuaA12 ALA 46 HA 0.09 0.09 0.37 -0.75 4.34 4.14 1uuaA12 ALA 46 HB3 0.09 0.05 0.10 -0.04 1.41 1.62 1uuaA12 GLU 47 H -0.00 0.03 -0.30 -0.55 8.60 7.78 1uuaA12 GLU 47 HA 0.00 0.16 0.39 -0.75 4.29 4.08 1uuaA12 GLU 47 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1uuaA12 GLU 47 HB3 -0.00 -0.13 0.11 -0.04 1.99 1.93 1uuaA12 GLU 47 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 1uuaA12 GLU 47 HG3 0.00 0.04 0.01 -0.04 2.34 2.36 1uuaA12 ASP 48 H 0.01 0.07 -0.03 -0.55 8.40 7.90 1uuaA12 ASP 48 HA 0.05 0.13 0.34 -0.75 4.63 4.40 1uuaA12 ASP 48 HB2 0.08 0.00 0.11 -0.04 2.71 2.86 1uuaA12 ASP 48 HB3 0.21 -0.08 0.09 -0.04 2.70 2.88 1uuaA12 CYS 49 H -0.08 0.31 -0.29 -0.55 8.50 7.89 1uuaA12 CYS 49 HA -2.12 0.05 0.26 -0.75 4.58 2.01 1uuaA12 CYS 49 HB2 -0.14 -0.00 -0.08 -0.04 2.97 2.70 1uuaA12 CYS 49 HB3 -0.09 -0.04 0.08 -0.04 2.97 2.88 1uuaA12 MET 50 H -0.10 0.61 -0.09 -0.55 8.47 8.35 1uuaA12 MET 50 HA -0.04 -0.03 0.42 -0.75 4.52 4.11 1uuaA12 MET 50 HB2 -0.01 0.27 0.25 -0.04 2.15 2.62 1uuaA12 MET 50 HB3 -0.00 0.04 -0.02 -0.04 2.03 2.01 1uuaA12 MET 50 HG2 0.08 -0.12 0.11 -0.04 2.63 2.66 1uuaA12 MET 50 HG3 0.04 -0.02 0.08 -0.04 2.56 2.63 1uuaA12 MET 50 HE3 0.08 -0.01 0.17 -0.04 2.10 2.30 1uuaA12 ARG 51 H -0.06 0.49 -0.15 -0.55 8.46 8.19 1uuaA12 ARG 51 HA -0.03 0.09 0.30 -0.75 4.34 3.95 1uuaA12 ARG 51 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1uuaA12 ARG 51 HB3 0.01 -0.02 0.01 -0.04 1.80 1.75 1uuaA12 ARG 51 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 1uuaA12 ARG 51 HG3 0.01 0.08 0.03 -0.04 1.67 1.75 1uuaA12 ARG 51 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1uuaA12 ARG 51 HD3 -0.01 0.05 0.04 -0.04 3.22 3.26 1uuaA12 THR 52 H -0.07 0.35 -0.38 -0.55 8.28 7.63 1uuaA12 THR 52 HA 0.07 0.16 0.65 -0.75 4.39 4.52 1uuaA12 THR 52 HB 0.29 0.00 0.07 -0.04 4.32 4.64 1uuaA12 THR 52 HG23 0.38 -0.02 -0.02 -0.04 1.22 1.52 1uuaA12 CYS 53 H -0.15 0.46 -0.03 -0.55 8.50 8.23 1uuaA12 CYS 53 HA -0.10 0.09 0.67 -0.75 4.58 4.49 1uuaA12 CYS 53 HB2 -0.04 -0.10 0.01 -0.04 2.97 2.80 1uuaA12 CYS 53 HB3 -0.20 0.16 0.11 -0.04 2.97 3.00 1uuaA12 GLY 54 H -0.24 0.26 0.05 -0.55 8.43 7.96 1uuaA12 GLY 54 HA2 -0.17 -0.02 0.40 -0.51 4.01 3.70 1uuaA12 GLY 54 HA3 -0.17 0.09 0.70 -0.51 4.01 4.11 1uuaA12 GLY 55 H -0.08 0.27 -0.83 -0.55 8.43 7.24 1uuaA12 GLY 55 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1uuaA12 GLY 55 HA3 -0.04 -0.01 0.43 -0.51 4.01 3.89 1uuaA12 ALA 56 H -0.05 0.10 -0.07 -0.55 8.40 7.84 1uuaA12 ALA 56 HA -0.02 0.27 0.66 -0.75 4.34 4.49 1uuaA12 ALA 56 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39