============================================================================= 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 -6.205 10.022 6.632 -99.200 -91.000 TYR 8 0.840 5.583 11.464 0.603 -99.200 -91.000 TYR 19 0.840 -6.052 -2.549 -0.726 -99.200 -91.000 PHE 20 1.000 -3.620 5.472 -4.785 -99.200 -91.000 TYR 21 0.840 -11.487 8.496 -3.290 -99.200 -91.000 PHE 31 1.000 0.065 3.260 -1.533 -99.200 -91.000 TYR 33 0.840 4.008 3.507 4.150 -99.200 -91.000 PHE 43 1.000 -7.526 4.838 4.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA17 ASP 1 HA -0.29 -0.07 0.22 -0.75 4.63 3.74 1uuaA17 ASP 1 HB2 -0.03 0.04 0.00 -0.04 2.71 2.68 1uuaA17 ASP 1 HB3 -0.07 -0.19 0.00 -0.04 2.70 2.41 1uuaA17 PHE 2 H -0.51 -0.02 0.16 -0.55 8.34 7.42 1uuaA17 PHE 2 HA 0.06 0.26 0.87 -0.75 4.62 5.06 1uuaA17 PHE 2 HB2 0.10 -0.05 -0.36 -0.04 3.15 2.79 1uuaA17 PHE 2 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 1uuaA17 PHE 2 HD2 0.20 0.01 -0.10 -0.04 7.28 7.35 1uuaA17 PHE 2 HE2 0.33 -0.01 0.01 -0.04 7.38 7.67 1uuaA17 PHE 2 HZ 0.09 -0.01 0.02 -0.04 7.32 7.38 1uuaA17 CYS 3 H 0.09 -0.02 0.17 -0.55 8.50 8.20 1uuaA17 CYS 3 HA 0.43 0.17 0.66 -0.75 4.58 5.09 1uuaA17 CYS 3 HB2 0.57 0.01 0.07 -0.04 2.97 3.58 1uuaA17 CYS 3 HB3 0.10 0.06 0.02 -0.04 2.97 3.11 1uuaA17 LEU 4 H 0.10 -0.04 -0.21 -0.55 8.37 7.67 1uuaA17 LEU 4 HA -0.01 0.14 0.49 -0.75 4.35 4.21 1uuaA17 LEU 4 HB2 0.02 -0.10 0.02 -0.04 1.64 1.54 1uuaA17 LEU 4 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.56 1uuaA17 LEU 4 HG -0.00 0.02 0.01 -0.04 1.64 1.62 1uuaA17 LEU 4 HD13 -0.19 0.01 0.06 -0.04 0.93 0.76 1uuaA17 LEU 4 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.00 1uuaA17 GLU 5 H 0.11 0.01 -0.60 -0.55 8.60 7.57 1uuaA17 GLU 5 HA -0.00 0.13 0.68 -0.75 4.29 4.35 1uuaA17 GLU 5 HB2 0.05 0.06 0.00 -0.04 2.09 2.16 1uuaA17 GLU 5 HB3 -0.03 0.06 0.04 -0.04 1.99 2.02 1uuaA17 GLU 5 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1uuaA17 GLU 5 HG3 0.03 -0.09 -0.18 -0.04 2.34 2.05 1uuaA17 PRO 6 HA -0.15 0.08 0.37 -0.51 4.44 4.23 1uuaA17 PRO 6 HB2 -0.15 0.07 -0.04 -0.04 2.28 2.12 1uuaA17 PRO 6 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.95 1uuaA17 PRO 6 HG2 -0.06 0.02 0.05 -0.04 2.03 2.00 1uuaA17 PRO 6 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1uuaA17 PRO 6 HD2 -0.07 0.08 0.13 -0.04 3.68 3.77 1uuaA17 PRO 6 HD3 -0.03 0.12 0.23 -0.04 3.65 3.92 1uuaA17 PRO 7 HA -0.90 0.08 0.39 -0.51 4.44 3.49 1uuaA17 PRO 7 HB2 -0.54 -0.06 -0.02 -0.04 2.28 1.62 1uuaA17 PRO 7 HB3 -1.82 0.04 0.04 -0.04 2.02 0.24 1uuaA17 PRO 7 HG2 -0.39 0.03 0.09 -0.04 2.03 1.72 1uuaA17 PRO 7 HG3 -0.62 0.04 0.03 -0.04 2.03 1.44 1uuaA17 PRO 7 HD2 -0.59 0.08 0.18 -0.04 3.68 3.30 1uuaA17 PRO 7 HD3 -2.69 0.12 0.10 -0.04 3.65 1.14 1uuaA17 TYR 8 H -0.01 0.21 0.19 -0.55 8.29 8.13 1uuaA17 TYR 8 HA -0.06 0.21 0.71 -0.75 4.56 4.66 1uuaA17 TYR 8 HB2 0.01 0.08 0.07 -0.04 3.06 3.17 1uuaA17 TYR 8 HB3 0.11 0.01 0.02 -0.04 2.98 3.08 1uuaA17 TYR 8 HD2 0.03 -0.02 -0.01 -0.04 7.15 7.12 1uuaA17 TYR 8 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1uuaA17 THR 9 H 0.09 0.04 -0.20 -0.55 8.28 7.67 1uuaA17 THR 9 HA 0.03 -0.12 0.39 -0.75 4.39 3.93 1uuaA17 THR 9 HB 0.08 0.11 -0.04 -0.04 4.32 4.43 1uuaA17 THR 9 HG23 0.05 0.09 0.07 -0.04 1.22 1.38 1uuaA17 GLY 10 H 0.03 -0.01 -0.88 -0.55 8.43 7.02 1uuaA17 GLY 10 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 1uuaA17 GLY 10 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 1uuaA17 PRO 11 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1uuaA17 PRO 11 HB2 -0.02 0.01 0.09 -0.04 2.28 2.31 1uuaA17 PRO 11 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1uuaA17 PRO 11 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1uuaA17 PRO 11 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1uuaA17 PRO 11 HD2 -0.04 0.10 0.14 -0.04 3.68 3.85 1uuaA17 PRO 11 HD3 -0.01 0.08 0.22 -0.04 3.65 3.89 1uuaA17 CYS 12 H -0.04 0.24 -0.57 -0.55 8.50 7.58 1uuaA17 CYS 12 HA -0.04 0.07 0.58 -0.75 4.58 4.43 1uuaA17 CYS 12 HB2 -0.08 0.11 0.10 -0.04 2.97 3.06 1uuaA17 CYS 12 HB3 -0.08 -0.13 0.07 -0.04 2.97 2.79 1uuaA17 LYS 13 H -0.04 0.11 0.04 -0.55 8.42 7.98 1uuaA17 LYS 13 HA -0.02 0.23 0.84 -0.75 4.32 4.62 1uuaA17 LYS 13 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 1uuaA17 LYS 13 HB3 -0.01 0.01 0.11 -0.04 1.79 1.86 1uuaA17 LYS 13 HG2 -0.00 0.05 -0.07 -0.04 1.46 1.39 1uuaA17 LYS 13 HG3 -0.01 0.06 -0.49 -0.04 1.46 0.98 1uuaA17 LYS 13 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1uuaA17 LYS 13 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1uuaA17 LYS 13 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1uuaA17 LYS 13 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1uuaA17 ALA 14 H -0.05 0.18 -0.06 -0.55 8.40 7.91 1uuaA17 ALA 14 HA -0.05 0.16 0.63 -0.75 4.34 4.32 1uuaA17 ALA 14 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 1uuaA17 ARG 15 H -0.04 0.00 0.06 -0.55 8.46 7.93 1uuaA17 ARG 15 HA -0.02 0.23 0.80 -0.75 4.34 4.60 1uuaA17 ARG 15 HB2 -0.01 0.01 0.17 -0.04 1.90 2.03 1uuaA17 ARG 15 HB3 -0.02 0.05 0.00 -0.04 1.80 1.80 1uuaA17 ARG 15 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1uuaA17 ARG 15 HG3 -0.01 0.01 0.07 -0.04 1.67 1.70 1uuaA17 ARG 15 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1uuaA17 ARG 15 HD3 -0.02 0.05 0.02 -0.04 3.22 3.23 1uuaA17 ILE 16 H -0.04 0.24 -0.53 -0.55 8.25 7.37 1uuaA17 ILE 16 HA -0.00 0.16 0.86 -0.75 4.18 4.44 1uuaA17 ILE 16 HB -0.02 0.25 0.09 -0.04 1.89 2.17 1uuaA17 ILE 16 HG12 0.00 0.06 -0.08 -0.04 1.49 1.43 1uuaA17 ILE 16 HG13 -0.02 -0.20 -0.61 -0.04 1.21 0.34 1uuaA17 ILE 16 HG23 0.09 0.01 -0.08 -0.04 0.93 0.91 1uuaA17 ILE 16 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1uuaA17 ILE 17 H -0.01 0.16 -0.01 -0.55 8.25 7.84 1uuaA17 ILE 17 HA -0.11 -0.06 0.56 -0.75 4.18 3.82 1uuaA17 ILE 17 HB 0.01 0.01 0.00 -0.04 1.89 1.87 1uuaA17 ILE 17 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1uuaA17 ILE 17 HG13 -0.02 -0.03 -0.10 -0.04 1.21 1.02 1uuaA17 ILE 17 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.59 1uuaA17 ILE 17 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 1uuaA17 ARG 18 H -0.30 0.77 0.35 -0.55 8.46 8.74 1uuaA17 ARG 18 HA 0.13 0.11 0.60 -0.75 4.34 4.43 1uuaA17 ARG 18 HB2 -0.44 -0.06 0.07 -0.04 1.90 1.42 1uuaA17 ARG 18 HB3 -0.14 -0.09 0.11 -0.04 1.80 1.64 1uuaA17 ARG 18 HG2 0.00 -0.11 -0.04 -0.04 1.67 1.49 1uuaA17 ARG 18 HG3 -0.01 0.21 -0.31 -0.04 1.67 1.52 1uuaA17 ARG 18 HD2 -0.04 0.04 -0.07 -0.04 3.22 3.11 1uuaA17 ARG 18 HD3 -0.18 -0.09 -0.07 -0.04 3.22 2.85 1uuaA17 TYR 19 H 0.36 0.19 0.15 -0.55 8.29 8.45 1uuaA17 TYR 19 HA 0.32 0.29 1.15 -0.75 4.56 5.58 1uuaA17 TYR 19 HB2 0.19 0.19 0.06 -0.04 3.06 3.45 1uuaA17 TYR 19 HB3 0.12 -0.01 -0.05 -0.04 2.98 3.00 1uuaA17 TYR 19 HD2 0.04 -0.07 -0.32 -0.04 7.15 6.77 1uuaA17 TYR 19 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1uuaA17 PHE 20 H 0.36 0.62 0.34 -0.55 8.34 9.10 1uuaA17 PHE 20 HA 0.30 0.10 0.66 -0.75 4.62 4.92 1uuaA17 PHE 20 HB2 0.09 0.16 0.08 -0.04 3.15 3.44 1uuaA17 PHE 20 HB3 0.22 -0.05 -0.25 -0.04 3.06 2.94 1uuaA17 PHE 20 HD2 0.15 0.18 -0.14 -0.04 7.28 7.44 1uuaA17 PHE 20 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.15 1uuaA17 PHE 20 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 1uuaA17 TYR 21 H 0.30 0.41 0.24 -0.55 8.29 8.68 1uuaA17 TYR 21 HA -0.24 0.11 0.96 -0.75 4.56 4.64 1uuaA17 TYR 21 HB2 -0.13 -0.08 -0.03 -0.04 3.06 2.78 1uuaA17 TYR 21 HB3 -0.02 0.34 0.10 -0.04 2.98 3.35 1uuaA17 TYR 21 HD2 -0.09 -0.07 -0.11 -0.04 7.15 6.84 1uuaA17 TYR 21 HE2 -0.05 -0.15 -0.10 -0.04 6.85 6.51 1uuaA17 ASN 22 H -0.01 0.60 0.32 -0.55 8.53 8.90 1uuaA17 ASN 22 HA -0.14 0.24 0.89 -0.75 4.76 4.99 1uuaA17 ASN 22 HB2 -0.11 0.02 0.27 -0.04 2.88 3.02 1uuaA17 ASN 22 HB3 -0.06 -0.11 0.10 -0.04 2.79 2.68 1uuaA17 ASN 22 HD21 -0.32 0.01 0.01 -0.04 7.03 6.69 1uuaA17 ASN 22 HD22 -0.32 0.02 -0.06 -0.04 7.74 7.33 1uuaA17 ALA 23 H -0.38 0.37 0.10 -0.55 8.40 7.94 1uuaA17 ALA 23 HA -0.39 0.12 0.54 -0.75 4.34 3.86 1uuaA17 ALA 23 HB3 -0.35 0.05 0.13 -0.04 1.41 1.20 1uuaA17 LYS 24 H -0.11 -0.03 -0.93 -0.55 8.42 6.80 1uuaA17 LYS 24 HA -0.04 0.22 0.70 -0.75 4.32 4.44 1uuaA17 LYS 24 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.78 1uuaA17 LYS 24 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 1uuaA17 LYS 24 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1uuaA17 LYS 24 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1uuaA17 LYS 24 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1uuaA17 LYS 24 HD3 -0.02 0.05 0.05 -0.04 1.68 1.72 1uuaA17 LYS 24 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1uuaA17 LYS 24 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1uuaA17 ALA 25 H -0.02 0.00 0.04 -0.55 8.40 7.87 1uuaA17 ALA 25 HA 0.01 0.23 0.83 -0.75 4.34 4.66 1uuaA17 ALA 25 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 1uuaA17 GLY 26 H 0.07 0.22 0.31 -0.55 8.43 8.48 1uuaA17 GLY 26 HA2 0.09 0.18 0.72 -0.51 4.01 4.49 1uuaA17 GLY 26 HA3 0.36 0.07 0.32 -0.51 4.01 4.24 1uuaA17 LEU 27 H 0.12 0.10 0.22 -0.55 8.37 8.27 1uuaA17 LEU 27 HA -0.02 0.20 0.80 -0.75 4.35 4.58 1uuaA17 LEU 27 HB2 -0.00 0.01 0.01 -0.04 1.64 1.62 1uuaA17 LEU 27 HB3 0.00 0.11 -0.15 -0.04 1.64 1.56 1uuaA17 LEU 27 HG 0.01 -0.13 -0.08 -0.04 1.64 1.40 1uuaA17 LEU 27 HD13 -0.04 -0.00 -0.25 -0.04 0.93 0.60 1uuaA17 LEU 27 HD23 0.00 0.02 -0.11 -0.04 0.89 0.77 1uuaA17 CYS 28 H -0.02 0.14 0.12 -0.55 8.50 8.19 1uuaA17 CYS 28 HA -0.08 0.30 1.03 -0.75 4.58 5.07 1uuaA17 CYS 28 HB2 -0.07 0.01 -0.12 -0.04 2.97 2.74 1uuaA17 CYS 28 HB3 0.07 -0.08 0.11 -0.04 2.97 3.03 1uuaA17 GLN 29 H -0.41 0.46 0.32 -0.55 8.47 8.29 1uuaA17 GLN 29 HA -0.08 0.12 0.76 -0.75 4.36 4.41 1uuaA17 GLN 29 HB2 -0.32 -0.01 0.03 -0.04 2.15 1.81 1uuaA17 GLN 29 HB3 -0.24 0.00 -0.05 -0.04 2.02 1.69 1uuaA17 GLN 29 HG2 -0.01 -0.01 0.07 -0.04 2.40 2.40 1uuaA17 GLN 29 HG3 0.04 -0.00 -0.01 -0.04 2.39 2.37 1uuaA17 GLN 29 HE21 0.25 0.21 -0.06 -0.04 6.97 7.33 1uuaA17 GLN 29 HE22 0.50 -0.09 -0.16 -0.04 7.69 7.90 1uuaA17 THR 30 H -0.08 0.13 0.18 -0.55 8.28 7.96 1uuaA17 THR 30 HA -0.46 0.22 0.84 -0.75 4.39 4.23 1uuaA17 THR 30 HB -0.27 0.01 0.00 -0.04 4.32 4.02 1uuaA17 THR 30 HG23 -0.74 0.00 -0.02 -0.04 1.22 0.42 1uuaA17 PHE 31 H 0.01 1.06 0.47 -0.55 8.34 9.33 1uuaA17 PHE 31 HA 0.05 0.12 0.76 -0.75 4.62 4.80 1uuaA17 PHE 31 HB2 0.05 0.02 0.00 -0.04 3.15 3.18 1uuaA17 PHE 31 HB3 0.28 0.01 -0.30 -0.04 3.06 3.01 1uuaA17 PHE 31 HD2 0.27 0.06 -0.31 -0.04 7.28 7.25 1uuaA17 PHE 31 HE2 0.24 0.03 -0.22 -0.04 7.38 7.38 1uuaA17 PHE 31 HZ 0.14 0.23 0.08 -0.04 7.32 7.73 1uuaA17 VAL 32 H 0.08 0.21 0.07 -0.55 8.24 8.06 1uuaA17 VAL 32 HA -0.13 -0.04 0.54 -0.75 4.13 3.75 1uuaA17 VAL 32 HB 0.02 0.03 0.12 -0.04 2.12 2.25 1uuaA17 VAL 32 HG13 -0.03 -0.01 -0.48 -0.04 0.97 0.41 1uuaA17 VAL 32 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 1uuaA17 TYR 33 H -0.35 0.17 0.27 -0.55 8.29 7.83 1uuaA17 TYR 33 HA 0.20 -0.12 0.37 -0.75 4.56 4.25 1uuaA17 TYR 33 HB2 -0.17 -0.03 0.09 -0.04 3.06 2.92 1uuaA17 TYR 33 HB3 -0.16 0.07 0.09 -0.04 2.98 2.93 1uuaA17 TYR 33 HD2 0.08 -0.08 -0.05 -0.04 7.15 7.06 1uuaA17 TYR 33 HE2 0.01 -0.02 0.03 -0.04 6.85 6.83 1uuaA17 GLY 34 H -0.10 0.04 0.24 -0.55 8.43 8.07 1uuaA17 GLY 34 HA2 -0.20 0.07 0.37 -0.51 4.01 3.74 1uuaA17 GLY 34 HA3 -0.22 0.01 0.60 -0.51 4.01 3.89 1uuaA17 GLY 35 H -0.21 0.10 0.11 -0.55 8.43 7.88 1uuaA17 GLY 35 HA2 -0.16 0.02 0.31 -0.51 4.01 3.68 1uuaA17 GLY 35 HA3 -0.31 0.20 0.50 -0.51 4.01 3.90 1uuaA17 CYS 36 H -0.22 0.02 -0.64 -0.55 8.50 7.12 1uuaA17 CYS 36 HA -0.09 0.18 0.71 -0.75 4.58 4.62 1uuaA17 CYS 36 HB2 -0.09 0.04 -0.01 -0.04 2.97 2.87 1uuaA17 CYS 36 HB3 -0.10 -0.06 -0.00 -0.04 2.97 2.77 1uuaA17 ARG 37 H -0.20 0.11 -0.05 -0.55 8.46 7.77 1uuaA17 ARG 37 HA -0.09 0.16 0.84 -0.75 4.34 4.50 1uuaA17 ARG 37 HB2 -0.52 0.03 0.02 -0.04 1.90 1.39 1uuaA17 ARG 37 HB3 -0.45 0.04 -0.08 -0.04 1.80 1.26 1uuaA17 ARG 37 HG2 -0.24 0.01 -0.05 -0.04 1.67 1.35 1uuaA17 ARG 37 HG3 -0.11 0.08 -0.05 -0.04 1.67 1.54 1uuaA17 ARG 37 HD2 -0.14 -0.21 -0.60 -0.04 3.22 2.23 1uuaA17 ARG 37 HD3 -0.22 0.03 -0.11 -0.04 3.22 2.88 1uuaA17 ALA 38 H 0.03 0.18 0.06 -0.55 8.40 8.13 1uuaA17 ALA 38 HA 0.36 0.16 0.81 -0.75 4.34 4.92 1uuaA17 ALA 38 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 1uuaA17 LYS 39 H 0.18 0.28 0.17 -0.55 8.42 8.50 1uuaA17 LYS 39 HA 0.11 0.17 0.66 -0.75 4.32 4.51 1uuaA17 LYS 39 HB2 0.43 0.12 -0.18 -0.04 1.87 2.20 1uuaA17 LYS 39 HB3 0.33 0.02 -0.03 -0.04 1.79 2.07 1uuaA17 LYS 39 HG2 0.08 0.10 0.02 -0.04 1.46 1.63 1uuaA17 LYS 39 HG3 0.10 -0.20 0.08 -0.04 1.46 1.39 1uuaA17 LYS 39 HD2 0.08 -0.06 0.16 -0.04 1.69 1.83 1uuaA17 LYS 39 HD3 0.07 0.07 0.05 -0.04 1.68 1.84 1uuaA17 LYS 39 HE2 -0.01 0.06 0.04 -0.04 2.99 3.03 1uuaA17 LYS 39 HE3 0.08 -0.03 0.06 -0.04 2.99 3.05 1uuaA17 ARG 40 H 0.02 0.21 0.13 -0.55 8.46 8.26 1uuaA17 ARG 40 HA -0.26 0.14 0.49 -0.75 4.34 3.96 1uuaA17 ARG 40 HB2 0.00 0.04 0.09 -0.04 1.90 1.98 1uuaA17 ARG 40 HB3 -0.64 -0.00 0.16 -0.04 1.80 1.28 1uuaA17 ARG 40 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.54 1uuaA17 ARG 40 HG3 -0.00 0.04 0.03 -0.04 1.67 1.69 1uuaA17 ARG 40 HD2 -0.22 0.02 -0.01 -0.04 3.22 2.97 1uuaA17 ARG 40 HD3 -0.09 0.01 -0.02 -0.04 3.22 3.08 1uuaA17 ASN 41 H 0.05 -0.01 -0.57 -0.55 8.53 7.46 1uuaA17 ASN 41 HA 0.27 0.12 0.53 -0.75 4.76 4.93 1uuaA17 ASN 41 HB2 0.15 0.05 0.11 -0.04 2.88 3.15 1uuaA17 ASN 41 HB3 0.14 -0.13 0.15 -0.04 2.79 2.90 1uuaA17 ASN 41 HD21 0.03 0.45 -0.33 -0.04 7.03 7.14 1uuaA17 ASN 41 HD22 0.03 -0.12 -0.14 -0.04 7.74 7.48 1uuaA17 ASN 42 H -0.01 0.45 -0.10 -0.55 8.53 8.32 1uuaA17 ASN 42 HA 0.35 0.14 0.63 -0.75 4.76 5.13 1uuaA17 ASN 42 HB2 -0.30 0.01 -0.06 -0.04 2.88 2.49 1uuaA17 ASN 42 HB3 -0.19 -0.08 -0.04 -0.04 2.79 2.45 1uuaA17 ASN 42 HD21 -0.56 0.12 -0.11 -0.04 7.03 6.44 1uuaA17 ASN 42 HD22 -0.92 -0.07 -0.07 -0.04 7.74 6.64 1uuaA17 PHE 43 H 0.37 0.38 0.23 -0.55 8.34 8.77 1uuaA17 PHE 43 HA 0.02 0.12 0.88 -0.75 4.62 4.89 1uuaA17 PHE 43 HB2 0.20 0.17 0.01 -0.04 3.15 3.49 1uuaA17 PHE 43 HB3 0.05 -0.01 0.03 -0.04 3.06 3.08 1uuaA17 PHE 43 HD2 0.13 -0.08 -0.24 -0.04 7.28 7.05 1uuaA17 PHE 43 HE2 0.32 -0.02 -0.10 -0.04 7.38 7.55 1uuaA17 PHE 43 HZ 0.50 -0.00 -0.03 -0.04 7.32 7.74 1uuaA17 LYS 44 H -0.03 0.23 0.10 -0.55 8.42 8.16 1uuaA17 LYS 44 HA 0.08 0.10 0.50 -0.75 4.32 4.26 1uuaA17 LYS 44 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.88 1uuaA17 LYS 44 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 1uuaA17 LYS 44 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.37 1uuaA17 LYS 44 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1uuaA17 LYS 44 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 1uuaA17 LYS 44 HD3 0.04 0.11 0.16 -0.04 1.68 1.95 1uuaA17 LYS 44 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1uuaA17 LYS 44 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1uuaA17 SER 45 H -0.00 0.06 -0.24 -0.55 8.46 7.73 1uuaA17 SER 45 HA -0.22 0.24 0.93 -0.75 4.49 4.69 1uuaA17 SER 45 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1uuaA17 SER 45 HB3 -0.06 -0.07 0.02 -0.04 3.93 3.77 1uuaA17 ALA 46 H -0.36 0.23 0.12 -0.55 8.40 7.85 1uuaA17 ALA 46 HA -0.28 0.15 0.36 -0.75 4.34 3.82 1uuaA17 ALA 46 HB3 -0.14 0.04 0.06 -0.04 1.41 1.34 1uuaA17 GLU 47 H -0.09 0.10 -0.05 -0.55 8.60 8.02 1uuaA17 GLU 47 HA -0.04 0.11 0.33 -0.75 4.29 3.93 1uuaA17 GLU 47 HB2 -0.03 -0.08 0.07 -0.04 2.09 2.02 1uuaA17 GLU 47 HB3 -0.02 0.09 -0.02 -0.04 1.99 2.00 1uuaA17 GLU 47 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 1uuaA17 GLU 47 HG3 -0.04 -0.06 0.08 -0.04 2.34 2.28 1uuaA17 ASP 48 H 0.00 0.04 -0.28 -0.55 8.40 7.62 1uuaA17 ASP 48 HA 0.06 0.09 0.34 -0.75 4.63 4.36 1uuaA17 ASP 48 HB2 0.19 0.02 0.05 -0.04 2.71 2.93 1uuaA17 ASP 48 HB3 0.23 0.07 -0.02 -0.04 2.70 2.94 1uuaA17 CYS 49 H 0.06 0.40 -0.22 -0.55 8.50 8.18 1uuaA17 CYS 49 HA -0.77 -0.00 0.28 -0.75 4.58 3.34 1uuaA17 CYS 49 HB2 -0.00 0.10 0.04 -0.04 2.97 3.07 1uuaA17 CYS 49 HB3 -0.09 0.08 0.08 -0.04 2.97 3.01 1uuaA17 MET 50 H -0.11 0.62 -0.21 -0.55 8.47 8.23 1uuaA17 MET 50 HA -0.22 0.08 0.32 -0.75 4.52 3.95 1uuaA17 MET 50 HB2 -0.07 0.13 0.11 -0.04 2.15 2.28 1uuaA17 MET 50 HB3 -0.09 -0.08 -0.04 -0.04 2.03 1.78 1uuaA17 MET 50 HG2 -0.10 -0.00 -0.01 -0.04 2.63 2.48 1uuaA17 MET 50 HG3 -0.07 0.06 -0.00 -0.04 2.56 2.51 1uuaA17 MET 50 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.97 1uuaA17 ARG 51 H -0.06 0.53 -0.04 -0.55 8.46 8.34 1uuaA17 ARG 51 HA -0.06 -0.02 0.48 -0.75 4.34 3.99 1uuaA17 ARG 51 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 1uuaA17 ARG 51 HB3 -0.02 -0.05 0.10 -0.04 1.80 1.79 1uuaA17 ARG 51 HG2 0.01 0.00 0.18 -0.04 1.67 1.82 1uuaA17 ARG 51 HG3 0.03 0.06 -0.13 -0.04 1.67 1.59 1uuaA17 ARG 51 HD2 0.01 0.02 -0.03 -0.04 3.22 3.19 1uuaA17 ARG 51 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.03 1uuaA17 THR 52 H -0.10 0.29 -0.50 -0.55 8.28 7.41 1uuaA17 THR 52 HA -0.00 0.16 0.82 -0.75 4.39 4.61 1uuaA17 THR 52 HB -0.11 -0.01 0.03 -0.04 4.32 4.19 1uuaA17 THR 52 HG23 0.30 -0.02 -0.04 -0.04 1.22 1.42 1uuaA17 CYS 53 H -0.30 0.66 0.08 -0.55 8.50 8.39 1uuaA17 CYS 53 HA -0.20 0.19 0.79 -0.75 4.58 4.60 1uuaA17 CYS 53 HB2 -0.13 -0.00 0.09 -0.04 2.97 2.89 1uuaA17 CYS 53 HB3 -0.04 -0.11 -0.06 -0.04 2.97 2.71 1uuaA17 GLY 54 H -0.27 0.21 -0.28 -0.55 8.43 7.55 1uuaA17 GLY 54 HA2 -0.28 -0.16 0.43 -0.51 4.01 3.50 1uuaA17 GLY 54 HA3 -0.57 0.17 0.84 -0.51 4.01 3.94 1uuaA17 GLY 55 H -0.13 0.15 0.03 -0.55 8.43 7.94 1uuaA17 GLY 55 HA2 -0.07 0.09 0.47 -0.51 4.01 4.00 1uuaA17 GLY 55 HA3 -0.07 0.07 0.29 -0.51 4.01 3.80 1uuaA17 ALA 56 H -0.06 0.28 0.01 -0.55 8.40 8.08 1uuaA17 ALA 56 HA -0.03 0.27 0.72 -0.75 4.34 4.54 1uuaA17 ALA 56 HB3 -0.04 -0.00 -0.05 -0.04 1.41 1.27