============================================================================= 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 -6.278 10.297 6.182 -99.200 -91.000 TYR 8 0.840 5.478 11.640 1.114 -99.200 -91.000 TYR 19 0.840 -6.245 -2.806 -2.120 -99.200 -91.000 PHE 20 1.000 -3.427 5.298 -3.866 -99.200 -91.000 TYR 21 0.840 -12.133 7.628 -3.530 -99.200 -91.000 PHE 31 1.000 -0.314 3.134 -0.438 -99.200 -91.000 TYR 33 0.840 4.522 3.735 4.621 -99.200 -91.000 PHE 43 1.000 -8.009 4.457 4.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuaA19 ASP 1 HA -0.31 -0.09 0.24 -0.75 4.63 3.72 1uuaA19 ASP 1 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.62 1uuaA19 ASP 1 HB3 -0.11 0.04 -0.00 -0.04 2.70 2.59 1uuaA19 PHE 2 H -0.52 0.12 0.11 -0.55 8.34 7.50 1uuaA19 PHE 2 HA 0.03 0.22 0.85 -0.75 4.62 4.96 1uuaA19 PHE 2 HB2 0.05 -0.24 0.16 -0.04 3.15 3.09 1uuaA19 PHE 2 HB3 0.01 0.06 -0.06 -0.04 3.06 3.03 1uuaA19 PHE 2 HD2 0.11 -0.04 -0.14 -0.04 7.28 7.17 1uuaA19 PHE 2 HE2 0.12 -0.03 0.01 -0.04 7.38 7.44 1uuaA19 PHE 2 HZ 0.02 -0.02 0.03 -0.04 7.32 7.31 1uuaA19 CYS 3 H 0.39 0.17 0.14 -0.55 8.50 8.65 1uuaA19 CYS 3 HA 0.42 -0.02 0.45 -0.75 4.58 4.68 1uuaA19 CYS 3 HB2 0.82 -0.01 -0.07 -0.04 2.97 3.67 1uuaA19 CYS 3 HB3 0.27 0.25 0.25 -0.04 2.97 3.70 1uuaA19 LEU 4 H 0.13 0.53 -0.70 -0.55 8.37 7.78 1uuaA19 LEU 4 HA 0.11 0.11 0.43 -0.75 4.35 4.25 1uuaA19 LEU 4 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.58 1uuaA19 LEU 4 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.59 1uuaA19 LEU 4 HG -0.23 0.00 0.02 -0.04 1.64 1.39 1uuaA19 LEU 4 HD13 -0.15 0.01 0.00 -0.04 0.93 0.75 1uuaA19 LEU 4 HD23 -0.59 -0.01 -0.01 -0.04 0.89 0.24 1uuaA19 GLU 5 H 0.17 -0.14 -0.53 -0.55 8.60 7.56 1uuaA19 GLU 5 HA 0.10 0.17 0.68 -0.75 4.29 4.48 1uuaA19 GLU 5 HB2 0.09 -0.14 -0.00 -0.04 2.09 2.00 1uuaA19 GLU 5 HB3 0.05 0.09 0.01 -0.04 1.99 2.10 1uuaA19 GLU 5 HG2 0.04 0.04 -0.05 -0.04 2.34 2.32 1uuaA19 GLU 5 HG3 0.07 -0.06 -0.13 -0.04 2.34 2.18 1uuaA19 PRO 6 HA 0.40 0.08 0.32 -0.51 4.44 4.73 1uuaA19 PRO 6 HB2 0.08 0.10 -0.00 -0.04 2.28 2.41 1uuaA19 PRO 6 HB3 0.13 -0.02 0.08 -0.04 2.02 2.17 1uuaA19 PRO 6 HG2 0.06 0.04 -0.04 -0.04 2.03 2.04 1uuaA19 PRO 6 HG3 0.07 0.02 0.04 -0.04 2.03 2.11 1uuaA19 PRO 6 HD2 0.07 0.05 0.16 -0.04 3.68 3.91 1uuaA19 PRO 6 HD3 0.09 0.16 0.16 -0.04 3.65 4.02 1uuaA19 PRO 7 HA -0.57 -0.00 0.36 -0.51 4.44 3.72 1uuaA19 PRO 7 HB2 -0.07 -0.03 -0.01 -0.04 2.28 2.13 1uuaA19 PRO 7 HB3 -0.34 0.01 0.08 -0.04 2.02 1.72 1uuaA19 PRO 7 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1uuaA19 PRO 7 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1uuaA19 PRO 7 HD2 0.12 0.08 0.17 -0.04 3.68 4.01 1uuaA19 PRO 7 HD3 -0.08 0.15 0.10 -0.04 3.65 3.77 1uuaA19 TYR 8 H -0.07 0.09 0.17 -0.55 8.29 7.93 1uuaA19 TYR 8 HA -0.03 0.23 0.68 -0.75 4.56 4.68 1uuaA19 TYR 8 HB2 -0.04 0.08 0.02 -0.04 3.06 3.09 1uuaA19 TYR 8 HB3 -0.03 -0.10 0.07 -0.04 2.98 2.87 1uuaA19 TYR 8 HD2 0.02 -0.07 -0.03 -0.04 7.15 7.04 1uuaA19 TYR 8 HE2 0.02 0.20 0.01 -0.04 6.85 7.04 1uuaA19 THR 9 H -0.01 -0.01 -0.02 -0.55 8.28 7.70 1uuaA19 THR 9 HA -0.15 -0.08 0.41 -0.75 4.39 3.81 1uuaA19 THR 9 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1uuaA19 THR 9 HG23 -0.08 -0.03 0.11 -0.04 1.22 1.18 1uuaA19 GLY 10 H -0.10 0.12 -0.04 -0.55 8.43 7.86 1uuaA19 GLY 10 HA2 -0.19 0.22 1.02 -0.51 4.01 4.54 1uuaA19 GLY 10 HA3 -0.10 0.12 0.29 -0.51 4.01 3.81 1uuaA19 PRO 11 HA -0.03 0.13 0.42 -0.51 4.44 4.45 1uuaA19 PRO 11 HB2 -0.03 0.04 0.07 -0.04 2.28 2.31 1uuaA19 PRO 11 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1uuaA19 PRO 11 HG2 -0.02 0.05 0.06 -0.04 2.03 2.07 1uuaA19 PRO 11 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 1uuaA19 PRO 11 HD2 -0.07 0.11 0.13 -0.04 3.68 3.80 1uuaA19 PRO 11 HD3 -0.06 0.15 0.24 -0.04 3.65 3.93 1uuaA19 CYS 12 H -0.08 -0.04 -0.86 -0.55 8.50 6.97 1uuaA19 CYS 12 HA -0.05 0.21 0.66 -0.75 4.58 4.65 1uuaA19 CYS 12 HB2 -0.12 -0.16 -0.01 -0.04 2.97 2.64 1uuaA19 CYS 12 HB3 -0.09 0.01 -0.08 -0.04 2.97 2.77 1uuaA19 LYS 13 H -0.09 -0.04 -0.10 -0.55 8.42 7.64 1uuaA19 LYS 13 HA -0.06 -0.07 0.32 -0.75 4.32 3.76 1uuaA19 LYS 13 HB2 -0.03 0.18 -0.06 -0.04 1.87 1.92 1uuaA19 LYS 13 HB3 -0.03 0.04 0.05 -0.04 1.79 1.81 1uuaA19 LYS 13 HG2 -0.04 0.09 -0.11 -0.04 1.46 1.36 1uuaA19 LYS 13 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.34 1uuaA19 LYS 13 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1uuaA19 LYS 13 HD3 -0.02 -0.07 0.06 -0.04 1.68 1.61 1uuaA19 LYS 13 HE2 -0.02 0.08 0.03 -0.04 2.99 3.04 1uuaA19 LYS 13 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1uuaA19 ALA 14 H -0.09 -0.01 -0.12 -0.55 8.40 7.64 1uuaA19 ALA 14 HA -0.06 0.21 0.46 -0.75 4.34 4.19 1uuaA19 ALA 14 HB3 -0.10 0.01 0.18 -0.04 1.41 1.45 1uuaA19 ARG 15 H -0.04 0.14 0.06 -0.55 8.46 8.06 1uuaA19 ARG 15 HA -0.03 0.22 0.79 -0.75 4.34 4.57 1uuaA19 ARG 15 HB2 -0.02 0.00 0.20 -0.04 1.90 2.04 1uuaA19 ARG 15 HB3 -0.02 0.09 -0.04 -0.04 1.80 1.78 1uuaA19 ARG 15 HG2 -0.02 0.03 -0.00 -0.04 1.67 1.64 1uuaA19 ARG 15 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.59 1uuaA19 ARG 15 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 1uuaA19 ARG 15 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1uuaA19 ILE 16 H -0.04 0.16 -0.23 -0.55 8.25 7.59 1uuaA19 ILE 16 HA -0.03 0.21 0.95 -0.75 4.18 4.55 1uuaA19 ILE 16 HB 0.01 0.06 0.19 -0.04 1.89 2.11 1uuaA19 ILE 16 HG12 -0.01 0.08 -0.05 -0.04 1.49 1.47 1uuaA19 ILE 16 HG13 -0.02 -0.21 -0.50 -0.04 1.21 0.44 1uuaA19 ILE 16 HG23 0.00 0.02 0.00 -0.04 0.93 0.91 1uuaA19 ILE 16 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 1uuaA19 ILE 17 H -0.05 0.16 0.02 -0.55 8.25 7.83 1uuaA19 ILE 17 HA -0.22 0.19 0.56 -0.75 4.18 3.95 1uuaA19 ILE 17 HB -0.03 0.01 -0.00 -0.04 1.89 1.83 1uuaA19 ILE 17 HG12 -0.03 0.03 -0.09 -0.04 1.49 1.36 1uuaA19 ILE 17 HG13 -0.05 -0.06 -0.17 -0.04 1.21 0.89 1uuaA19 ILE 17 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1uuaA19 ILE 17 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.77 1uuaA19 ARG 18 H -0.45 0.73 0.54 -0.55 8.46 8.73 1uuaA19 ARG 18 HA 0.07 0.13 0.59 -0.75 4.34 4.38 1uuaA19 ARG 18 HB2 -0.87 0.05 -0.06 -0.04 1.90 0.98 1uuaA19 ARG 18 HB3 -0.14 -0.08 0.02 -0.04 1.80 1.56 1uuaA19 ARG 18 HG2 -0.01 -0.12 0.12 -0.04 1.67 1.62 1uuaA19 ARG 18 HG3 -0.11 0.25 -0.06 -0.04 1.67 1.70 1uuaA19 ARG 18 HD2 -0.15 0.05 -0.03 -0.04 3.22 3.05 1uuaA19 ARG 18 HD3 -0.04 -0.16 -0.00 -0.04 3.22 2.98 1uuaA19 TYR 19 H 0.43 0.18 -0.13 -0.55 8.29 8.21 1uuaA19 TYR 19 HA 0.43 0.47 1.04 -0.75 4.56 5.73 1uuaA19 TYR 19 HB2 0.21 0.43 -0.03 -0.04 3.06 3.63 1uuaA19 TYR 19 HB3 0.16 -0.09 -0.07 -0.04 2.98 2.94 1uuaA19 TYR 19 HD2 0.05 -0.10 -0.34 -0.04 7.15 6.72 1uuaA19 TYR 19 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 1uuaA19 PHE 20 H 0.39 0.41 0.35 -0.55 8.34 8.94 1uuaA19 PHE 20 HA 0.38 0.03 0.45 -0.75 4.62 4.72 1uuaA19 PHE 20 HB2 0.07 0.06 0.09 -0.04 3.15 3.33 1uuaA19 PHE 20 HB3 0.00 0.00 -0.29 -0.04 3.06 2.73 1uuaA19 PHE 20 HD2 0.17 0.21 -0.13 -0.04 7.28 7.49 1uuaA19 PHE 20 HE2 0.06 0.04 -0.29 -0.04 7.38 7.14 1uuaA19 PHE 20 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.17 1uuaA19 TYR 21 H 0.26 0.15 0.23 -0.55 8.29 8.38 1uuaA19 TYR 21 HA -0.16 0.31 0.88 -0.75 4.56 4.83 1uuaA19 TYR 21 HB2 -0.06 -0.14 0.00 -0.04 3.06 2.82 1uuaA19 TYR 21 HB3 -0.01 0.00 -0.32 -0.04 2.98 2.62 1uuaA19 TYR 21 HD2 -0.08 -0.14 -0.29 -0.04 7.15 6.60 1uuaA19 TYR 21 HE2 -0.05 -0.03 -0.04 -0.04 6.85 6.70 1uuaA19 ASN 22 H -0.51 0.42 -0.11 -0.55 8.53 7.78 1uuaA19 ASN 22 HA -0.03 0.25 0.71 -0.75 4.76 4.93 1uuaA19 ASN 22 HB2 -0.32 -0.09 -0.06 -0.04 2.88 2.38 1uuaA19 ASN 22 HB3 -0.15 -0.16 -0.04 -0.04 2.79 2.41 1uuaA19 ASN 22 HD21 -0.06 0.02 -0.18 -0.04 7.03 6.77 1uuaA19 ASN 22 HD22 -0.03 -0.04 -0.08 -0.04 7.74 7.55 1uuaA19 ALA 23 H 0.11 0.32 0.02 -0.55 8.40 8.31 1uuaA19 ALA 23 HA 0.08 0.22 0.36 -0.75 4.34 4.25 1uuaA19 ALA 23 HB3 0.10 0.03 0.07 -0.04 1.41 1.58 1uuaA19 LYS 24 H -0.03 -0.14 -0.90 -0.55 8.42 6.79 1uuaA19 LYS 24 HA -0.00 0.22 0.65 -0.75 4.32 4.44 1uuaA19 LYS 24 HB2 0.01 -0.00 -0.04 -0.04 1.87 1.80 1uuaA19 LYS 24 HB3 -0.01 -0.04 -0.05 -0.04 1.79 1.65 1uuaA19 LYS 24 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1uuaA19 LYS 24 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 1uuaA19 LYS 24 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1uuaA19 LYS 24 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1uuaA19 LYS 24 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1uuaA19 LYS 24 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1uuaA19 ALA 25 H -0.08 -0.03 -0.15 -0.55 8.40 7.59 1uuaA19 ALA 25 HA -0.05 0.15 0.59 -0.75 4.34 4.28 1uuaA19 ALA 25 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.26 1uuaA19 GLY 26 H -0.14 0.35 -0.05 -0.55 8.43 8.04 1uuaA19 GLY 26 HA2 -0.09 0.04 0.43 -0.51 4.01 3.87 1uuaA19 GLY 26 HA3 -0.07 0.10 0.28 -0.51 4.01 3.82 1uuaA19 LEU 27 H -0.25 0.04 0.10 -0.55 8.37 7.71 1uuaA19 LEU 27 HA -0.97 0.20 0.62 -0.75 4.35 3.44 1uuaA19 LEU 27 HB2 -0.35 0.01 -0.03 -0.04 1.64 1.23 1uuaA19 LEU 27 HB3 -0.21 0.16 -0.04 -0.04 1.64 1.51 1uuaA19 LEU 27 HG -0.15 -0.07 0.00 -0.04 1.64 1.38 1uuaA19 LEU 27 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.76 1uuaA19 LEU 27 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 1uuaA19 CYS 28 H -0.23 0.15 0.21 -0.55 8.50 8.08 1uuaA19 CYS 28 HA -0.29 0.44 1.01 -0.75 4.58 4.99 1uuaA19 CYS 28 HB2 0.02 -0.06 0.02 -0.04 2.97 2.92 1uuaA19 CYS 28 HB3 0.10 -0.00 -0.01 -0.04 2.97 3.02 1uuaA19 GLN 29 H -0.24 0.74 0.38 -0.55 8.47 8.80 1uuaA19 GLN 29 HA -0.20 0.11 0.76 -0.75 4.36 4.27 1uuaA19 GLN 29 HB2 -0.23 -0.06 -0.21 -0.04 2.15 1.62 1uuaA19 GLN 29 HB3 -0.36 0.06 -0.07 -0.04 2.02 1.61 1uuaA19 GLN 29 HG2 -0.03 0.00 0.00 -0.04 2.40 2.33 1uuaA19 GLN 29 HG3 0.00 0.14 0.11 -0.04 2.39 2.60 1uuaA19 GLN 29 HE21 -0.08 -0.06 0.14 -0.04 6.97 6.94 1uuaA19 GLN 29 HE22 -0.06 0.03 0.08 -0.04 7.69 7.70 1uuaA19 THR 30 H -0.21 0.10 0.17 -0.55 8.28 7.79 1uuaA19 THR 30 HA -0.26 0.37 0.69 -0.75 4.39 4.44 1uuaA19 THR 30 HB -0.11 -0.01 0.01 -0.04 4.32 4.16 1uuaA19 THR 30 HG23 -0.59 -0.00 -0.03 -0.04 1.22 0.55 1uuaA19 PHE 31 H -0.04 0.65 0.48 -0.55 8.34 8.88 1uuaA19 PHE 31 HA 0.01 0.11 0.62 -0.75 4.62 4.60 1uuaA19 PHE 31 HB2 -0.28 -0.03 0.03 -0.04 3.15 2.83 1uuaA19 PHE 31 HB3 -0.22 0.11 -0.33 -0.04 3.06 2.58 1uuaA19 PHE 31 HD2 0.08 0.05 -0.45 -0.04 7.28 6.92 1uuaA19 PHE 31 HE2 0.11 0.01 -0.17 -0.04 7.38 7.28 1uuaA19 PHE 31 HZ -0.09 -0.02 0.10 -0.04 7.32 7.27 1uuaA19 VAL 32 H 0.08 0.20 0.08 -0.55 8.24 8.05 1uuaA19 VAL 32 HA -0.17 0.20 0.53 -0.75 4.13 3.93 1uuaA19 VAL 32 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 1uuaA19 VAL 32 HG13 -0.04 -0.01 -0.48 -0.04 0.97 0.39 1uuaA19 VAL 32 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1uuaA19 TYR 33 H -0.13 0.68 0.27 -0.55 8.29 8.55 1uuaA19 TYR 33 HA 0.13 -0.03 0.60 -0.75 4.56 4.50 1uuaA19 TYR 33 HB2 0.10 -0.02 0.07 -0.04 3.06 3.17 1uuaA19 TYR 33 HB3 -0.08 0.08 0.14 -0.04 2.98 3.08 1uuaA19 TYR 33 HD2 0.05 -0.08 -0.01 -0.04 7.15 7.07 1uuaA19 TYR 33 HE2 0.02 -0.09 0.03 -0.04 6.85 6.76 1uuaA19 GLY 34 H -0.34 0.13 0.25 -0.55 8.43 7.93 1uuaA19 GLY 34 HA2 -0.28 -0.02 0.36 -0.51 4.01 3.56 1uuaA19 GLY 34 HA3 -0.24 0.04 0.73 -0.51 4.01 4.03 1uuaA19 GLY 35 H -0.20 0.12 0.12 -0.55 8.43 7.93 1uuaA19 GLY 35 HA2 -0.13 0.04 0.31 -0.51 4.01 3.72 1uuaA19 GLY 35 HA3 -0.24 0.24 0.65 -0.51 4.01 4.15 1uuaA19 CYS 36 H -0.20 -0.08 -0.27 -0.55 8.50 7.41 1uuaA19 CYS 36 HA -0.07 0.20 0.74 -0.75 4.58 4.69 1uuaA19 CYS 36 HB2 -0.07 0.06 0.01 -0.04 2.97 2.94 1uuaA19 CYS 36 HB3 -0.09 -0.04 -0.00 -0.04 2.97 2.80 1uuaA19 ARG 37 H -0.18 -0.01 0.00 -0.55 8.46 7.73 1uuaA19 ARG 37 HA -0.01 0.19 0.85 -0.75 4.34 4.61 1uuaA19 ARG 37 HB2 -0.23 0.07 0.06 -0.04 1.90 1.76 1uuaA19 ARG 37 HB3 -0.01 0.08 0.06 -0.04 1.80 1.88 1uuaA19 ARG 37 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.65 1uuaA19 ARG 37 HG3 -0.08 -0.13 -0.26 -0.04 1.67 1.16 1uuaA19 ARG 37 HD2 -0.15 0.04 0.05 -0.04 3.22 3.12 1uuaA19 ARG 37 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1uuaA19 ALA 38 H 0.10 0.15 0.13 -0.55 8.40 8.23 1uuaA19 ALA 38 HA 0.34 0.17 0.84 -0.75 4.34 4.93 1uuaA19 ALA 38 HB3 0.13 0.01 0.02 -0.04 1.41 1.54 1uuaA19 LYS 39 H 0.27 0.21 0.20 -0.55 8.42 8.55 1uuaA19 LYS 39 HA 0.21 0.23 0.79 -0.75 4.32 4.79 1uuaA19 LYS 39 HB2 0.63 0.12 -0.10 -0.04 1.87 2.48 1uuaA19 LYS 39 HB3 0.32 0.02 0.01 -0.04 1.79 2.10 1uuaA19 LYS 39 HG2 -0.04 -0.58 -0.03 -0.04 1.46 0.77 1uuaA19 LYS 39 HG3 0.08 0.05 0.12 -0.04 1.46 1.66 1uuaA19 LYS 39 HD2 -0.20 0.16 0.09 -0.04 1.69 1.70 1uuaA19 LYS 39 HD3 0.14 -0.10 0.09 -0.04 1.68 1.77 1uuaA19 LYS 39 HE2 -0.08 -0.09 0.05 -0.04 2.99 2.83 1uuaA19 LYS 39 HE3 0.35 -0.02 0.01 -0.04 2.99 3.29 1uuaA19 ARG 40 H -0.01 0.20 0.12 -0.55 8.46 8.21 1uuaA19 ARG 40 HA -0.18 0.23 0.83 -0.75 4.34 4.46 1uuaA19 ARG 40 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 1uuaA19 ARG 40 HB3 -0.00 0.03 0.18 -0.04 1.80 1.96 1uuaA19 ARG 40 HG2 -0.01 0.05 -0.09 -0.04 1.67 1.58 1uuaA19 ARG 40 HG3 0.00 -0.05 -0.18 -0.04 1.67 1.40 1uuaA19 ARG 40 HD2 0.10 0.01 -0.01 -0.04 3.22 3.29 1uuaA19 ARG 40 HD3 0.04 0.01 -0.04 -0.04 3.22 3.18 1uuaA19 ASN 41 H -0.15 0.08 -0.21 -0.55 8.53 7.70 1uuaA19 ASN 41 HA -0.33 0.18 0.99 -0.75 4.76 4.84 1uuaA19 ASN 41 HB2 -0.00 -0.02 -0.03 -0.04 2.88 2.79 1uuaA19 ASN 41 HB3 -0.17 0.00 0.14 -0.04 2.79 2.72 1uuaA19 ASN 41 HD21 0.35 0.32 -0.00 -0.04 7.03 7.66 1uuaA19 ASN 41 HD22 0.10 0.06 -0.06 -0.04 7.74 7.79 1uuaA19 ASN 42 H -0.44 0.31 0.09 -0.55 8.53 7.94 1uuaA19 ASN 42 HA 0.33 0.18 0.71 -0.75 4.76 5.23 1uuaA19 ASN 42 HB2 -0.27 0.02 -0.06 -0.04 2.88 2.53 1uuaA19 ASN 42 HB3 -0.06 -0.07 -0.01 -0.04 2.79 2.60 1uuaA19 ASN 42 HD21 -0.37 -0.02 -0.26 -0.04 7.03 6.34 1uuaA19 ASN 42 HD22 -0.26 -0.19 -0.73 -0.04 7.74 6.53 1uuaA19 PHE 43 H 0.35 0.14 0.08 -0.55 8.34 8.35 1uuaA19 PHE 43 HA 0.08 0.05 0.58 -0.75 4.62 4.57 1uuaA19 PHE 43 HB2 0.26 0.18 -0.27 -0.04 3.15 3.28 1uuaA19 PHE 43 HB3 0.13 -0.03 0.02 -0.04 3.06 3.15 1uuaA19 PHE 43 HD2 0.14 -0.13 -0.28 -0.04 7.28 6.97 1uuaA19 PHE 43 HE2 0.17 -0.01 -0.00 -0.04 7.38 7.50 1uuaA19 PHE 43 HZ 0.30 0.01 0.01 -0.04 7.32 7.60 1uuaA19 LYS 44 H 0.05 0.22 0.10 -0.55 8.42 8.24 1uuaA19 LYS 44 HA 0.08 0.03 0.47 -0.75 4.32 4.14 1uuaA19 LYS 44 HB2 -0.00 0.03 0.16 -0.04 1.87 2.02 1uuaA19 LYS 44 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1uuaA19 LYS 44 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 1uuaA19 LYS 44 HG3 -0.01 0.00 0.07 -0.04 1.46 1.49 1uuaA19 LYS 44 HD2 0.00 0.02 0.17 -0.04 1.69 1.84 1uuaA19 LYS 44 HD3 -0.01 -0.00 0.07 -0.04 1.68 1.69 1uuaA19 LYS 44 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 1uuaA19 LYS 44 HE3 -0.01 0.07 0.07 -0.04 2.99 3.08 1uuaA19 SER 45 H 0.07 0.06 -0.50 -0.55 8.46 7.54 1uuaA19 SER 45 HA -0.43 0.24 0.83 -0.75 4.49 4.38 1uuaA19 SER 45 HB2 -0.03 -0.08 -0.03 -0.04 3.95 3.76 1uuaA19 SER 45 HB3 -0.12 -0.06 0.06 -0.04 3.93 3.77 1uuaA19 ALA 46 H -0.36 0.23 0.12 -0.55 8.40 7.84 1uuaA19 ALA 46 HA -0.03 0.12 0.36 -0.75 4.34 4.03 1uuaA19 ALA 46 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1uuaA19 GLU 47 H -0.06 0.12 -0.07 -0.55 8.60 8.04 1uuaA19 GLU 47 HA -0.01 0.11 0.30 -0.75 4.29 3.93 1uuaA19 GLU 47 HB2 -0.02 0.02 0.09 -0.04 2.09 2.13 1uuaA19 GLU 47 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 1uuaA19 GLU 47 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 1uuaA19 GLU 47 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1uuaA19 ASP 48 H 0.03 0.04 -0.41 -0.55 8.40 7.52 1uuaA19 ASP 48 HA 0.11 0.11 0.38 -0.75 4.63 4.48 1uuaA19 ASP 48 HB2 0.11 -0.05 0.04 -0.04 2.71 2.77 1uuaA19 ASP 48 HB3 0.29 0.04 0.03 -0.04 2.70 3.02 1uuaA19 CYS 49 H 0.03 0.33 -0.22 -0.55 8.50 8.10 1uuaA19 CYS 49 HA -1.42 0.02 0.35 -0.75 4.58 2.78 1uuaA19 CYS 49 HB2 -0.00 0.03 -0.01 -0.04 2.97 2.95 1uuaA19 CYS 49 HB3 -0.07 0.08 0.20 -0.04 2.97 3.14 1uuaA19 MET 50 H -0.08 0.67 -0.03 -0.55 8.47 8.49 1uuaA19 MET 50 HA -0.02 0.06 0.28 -0.75 4.52 4.09 1uuaA19 MET 50 HB2 -0.02 0.08 0.03 -0.04 2.15 2.20 1uuaA19 MET 50 HB3 -0.01 -0.01 -0.04 -0.04 2.03 1.94 1uuaA19 MET 50 HG2 -0.02 0.04 -0.04 -0.04 2.63 2.57 1uuaA19 MET 50 HG3 -0.04 -0.02 -0.06 -0.04 2.56 2.40 1uuaA19 MET 50 HE3 -0.03 -0.00 -0.06 -0.04 2.10 1.97 1uuaA19 ARG 51 H -0.01 0.30 -0.51 -0.55 8.46 7.68 1uuaA19 ARG 51 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1uuaA19 ARG 51 HB2 0.05 0.20 0.19 -0.04 1.90 2.30 1uuaA19 ARG 51 HB3 0.11 0.10 0.14 -0.04 1.80 2.11 1uuaA19 ARG 51 HG2 0.04 -0.02 0.06 -0.04 1.67 1.71 1uuaA19 ARG 51 HG3 0.05 -0.09 -0.02 -0.04 1.67 1.57 1uuaA19 ARG 51 HD2 0.07 0.09 -0.14 -0.04 3.22 3.19 1uuaA19 ARG 51 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 1uuaA19 THR 52 H 0.01 0.42 -0.15 -0.55 8.28 8.02 1uuaA19 THR 52 HA 0.11 0.17 0.84 -0.75 4.39 4.75 1uuaA19 THR 52 HB 0.47 -0.02 0.12 -0.04 4.32 4.85 1uuaA19 THR 52 HG23 0.35 -0.01 -0.02 -0.04 1.22 1.50 1uuaA19 CYS 53 H -0.18 0.53 0.19 -0.55 8.50 8.49 1uuaA19 CYS 53 HA -0.04 0.20 0.72 -0.75 4.58 4.71 1uuaA19 CYS 53 HB2 0.05 -0.01 0.11 -0.04 2.97 3.08 1uuaA19 CYS 53 HB3 0.02 0.01 0.08 -0.04 2.97 3.04 1uuaA19 GLY 54 H -0.01 0.20 -0.39 -0.55 8.43 7.69 1uuaA19 GLY 54 HA2 0.03 -0.13 0.41 -0.51 4.01 3.82 1uuaA19 GLY 54 HA3 0.15 0.11 0.79 -0.51 4.01 4.54 1uuaA19 GLY 55 H 0.01 0.43 0.00 -0.55 8.43 8.33 1uuaA19 GLY 55 HA2 0.01 -0.09 0.34 -0.51 4.01 3.76 1uuaA19 GLY 55 HA3 0.00 0.18 0.83 -0.51 4.01 4.52 1uuaA19 ALA 56 H 0.01 0.14 0.05 -0.55 8.40 8.05 1uuaA19 ALA 56 HA -0.01 0.28 0.73 -0.75 4.34 4.59 1uuaA19 ALA 56 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40