============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 6 0.840 34.891 14.312 48.607 -99.200 -91.000 TYR 34 0.840 12.590 12.571 48.457 -99.200 -91.000 PHE 64 1.000 29.928 23.035 53.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hluB1 ASP 3 HA -0.00 -0.01 0.16 -0.75 4.63 4.03 3hluB1 ASP 3 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 3hluB1 ASP 3 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.77 3hluB1 GLN 4 H -0.00 0.09 0.12 -0.55 8.47 8.12 3hluB1 GLN 4 HA -0.01 0.06 0.64 -0.75 4.36 4.31 3hluB1 GLN 4 HB2 -0.00 0.07 -0.01 -0.04 2.15 2.16 3hluB1 GLN 4 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3hluB1 GLN 4 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 3hluB1 GLN 4 HG3 -0.00 -0.01 0.11 -0.04 2.39 2.45 3hluB1 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3hluB1 GLN 4 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 3hluB1 GLN 5 H -0.01 0.07 0.17 -0.55 8.47 8.16 3hluB1 GLN 5 HA -0.02 0.09 0.47 -0.75 4.36 4.15 3hluB1 GLN 5 HB2 -0.01 -0.08 0.15 -0.04 2.15 2.16 3hluB1 GLN 5 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 3hluB1 GLN 5 HG2 -0.01 0.16 -0.03 -0.04 2.40 2.47 3hluB1 GLN 5 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 3hluB1 GLN 5 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3hluB1 GLN 5 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 3hluB1 THR 6 H -0.02 0.24 0.15 -0.55 8.28 8.09 3hluB1 THR 6 HA -0.02 0.20 0.75 -0.75 4.39 4.56 3hluB1 THR 6 HB -0.03 0.05 0.05 -0.04 4.32 4.36 3hluB1 THR 6 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.10 3hluB1 VAL 8 HA -0.19 -0.06 0.42 -0.75 4.13 3.55 3hluB1 VAL 8 HB -0.10 0.18 0.12 -0.04 2.12 2.28 3hluB1 VAL 8 HG13 -0.04 -0.03 -0.35 -0.04 0.97 0.51 3hluB1 VAL 8 HG23 -0.05 -0.07 -0.38 -0.04 0.95 0.41 3hluB1 TYR 9 H 0.02 0.51 0.31 -0.55 8.29 8.59 3hluB1 TYR 9 HA -0.03 0.51 1.11 -0.75 4.56 5.40 3hluB1 TYR 9 HB2 -0.01 -0.07 0.15 -0.04 3.06 3.09 3hluB1 TYR 9 HB3 -0.03 -0.08 0.04 -0.04 2.98 2.87 3hluB1 TYR 9 HD2 -0.00 0.05 -0.03 -0.04 7.15 7.13 3hluB1 TYR 9 HE2 0.00 -0.08 -0.09 -0.04 6.85 6.64 3hluB1 ILE 10 H 0.02 0.64 0.19 -0.55 8.25 8.56 3hluB1 ILE 10 HA -0.10 0.31 0.99 -0.75 4.18 4.63 3hluB1 ILE 10 HB -0.04 -0.08 0.09 -0.04 1.89 1.81 3hluB1 ILE 10 HG12 -0.03 0.00 -0.30 -0.04 1.49 1.12 3hluB1 ILE 10 HG13 -0.03 0.12 -0.49 -0.04 1.21 0.77 3hluB1 ILE 10 HG23 -0.07 -0.04 -0.25 -0.04 0.93 0.52 3hluB1 ILE 10 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 3hluB1 VAL 11 H -0.46 0.73 0.28 -0.55 8.24 8.24 3hluB1 VAL 11 HA -0.19 0.13 0.91 -0.75 4.13 4.23 3hluB1 VAL 11 HB -1.54 -0.01 0.17 -0.04 2.12 0.70 3hluB1 VAL 11 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.65 3hluB1 VAL 11 HG23 -0.26 0.03 -0.09 -0.04 0.95 0.59 3hluB1 SER 12 H -0.10 0.33 0.17 -0.55 8.46 8.32 3hluB1 SER 12 HA -0.05 0.06 0.51 -0.75 4.49 4.26 3hluB1 SER 12 HB2 -0.07 0.20 -0.00 -0.04 3.95 4.04 3hluB1 SER 12 HB3 -0.06 0.06 -0.31 -0.04 3.93 3.57 3hluB1 ALA 13 H -0.00 0.20 0.12 -0.55 8.40 8.17 3hluB1 ALA 13 HA -0.00 0.12 0.60 -0.75 4.34 4.31 3hluB1 ALA 13 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3hluB1 LYS 14 H -0.01 0.08 -0.27 -0.55 8.42 7.67 3hluB1 LYS 14 HA -0.00 0.18 0.66 -0.75 4.32 4.40 3hluB1 LYS 14 HB2 -0.00 0.04 0.00 -0.04 1.87 1.86 3hluB1 LYS 14 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 3hluB1 LYS 14 HG2 0.00 -0.14 0.01 -0.04 1.46 1.29 3hluB1 LYS 14 HG3 0.00 0.27 0.04 -0.04 1.46 1.73 3hluB1 LYS 14 HD2 0.00 0.03 -0.18 -0.04 1.69 1.51 3hluB1 LYS 14 HD3 0.00 -0.04 -0.12 -0.04 1.68 1.48 3hluB1 LYS 14 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3hluB1 LYS 14 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3hluB1 ARG 15 H -0.01 0.41 -0.55 -0.55 8.46 7.75 3hluB1 ARG 15 HA -0.02 0.05 0.11 -0.75 4.34 3.72 3hluB1 ARG 15 HB2 -0.02 0.05 -0.00 -0.04 1.90 1.88 3hluB1 ARG 15 HB3 -0.03 0.26 0.10 -0.04 1.80 2.09 3hluB1 ARG 15 HG2 -0.01 -0.02 -0.34 -0.04 1.67 1.26 3hluB1 ARG 15 HG3 -0.01 0.09 -0.18 -0.04 1.67 1.52 3hluB1 ARG 15 HD2 -0.01 -0.07 0.04 -0.04 3.22 3.14 3hluB1 ARG 15 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3hluB1 LYS 16 H -0.01 0.14 -0.15 -0.55 8.42 7.84 3hluB1 LYS 16 HA -0.01 0.12 0.37 -0.75 4.32 4.05 3hluB1 LYS 16 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.84 3hluB1 LYS 16 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 3hluB1 LYS 16 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 3hluB1 LYS 16 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 3hluB1 LYS 16 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 3hluB1 LYS 16 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 3hluB1 LYS 16 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 3hluB1 LYS 16 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3hluB1 ILE 17 H -0.01 0.10 -0.24 -0.55 8.25 7.55 3hluB1 ILE 17 HA -0.00 0.06 0.55 -0.75 4.18 4.04 3hluB1 ILE 17 HB -0.00 0.13 0.07 -0.04 1.89 2.05 3hluB1 ILE 17 HG12 -0.00 0.01 0.01 -0.04 1.49 1.46 3hluB1 ILE 17 HG13 -0.00 -0.13 0.03 -0.04 1.21 1.07 3hluB1 ILE 17 HG23 -0.00 0.00 -0.03 -0.04 0.93 0.86 3hluB1 ILE 17 HD13 -0.00 0.01 0.03 -0.04 0.88 0.87 3hluB1 ILE 18 H -0.01 0.43 -0.09 -0.55 8.25 8.02 3hluB1 ILE 18 HA -0.01 0.06 0.45 -0.75 4.18 3.92 3hluB1 ILE 18 HB -0.01 0.01 -0.04 -0.04 1.89 1.80 3hluB1 ILE 18 HG12 -0.02 -0.09 -0.14 -0.04 1.49 1.20 3hluB1 ILE 18 HG13 -0.02 0.20 -0.73 -0.04 1.21 0.62 3hluB1 ILE 18 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 3hluB1 ILE 18 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 3hluB1 ALA 19 H -0.01 0.62 -0.22 -0.55 8.40 8.25 3hluB1 ALA 19 HA -0.01 0.06 0.39 -0.75 4.34 4.02 3hluB1 ALA 19 HB3 -0.01 -0.02 0.04 -0.04 1.41 1.38 3hluB1 ASP 20 H -0.01 0.36 -0.22 -0.55 8.40 7.99 3hluB1 ASP 20 HA -0.00 0.04 0.47 -0.75 4.63 4.38 3hluB1 ASP 20 HB2 -0.00 0.04 0.18 -0.04 2.71 2.88 3hluB1 ASP 20 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 3hluB1 ARG 21 H -0.00 0.46 -0.11 -0.55 8.46 8.25 3hluB1 ARG 21 HA -0.00 -0.07 0.27 -0.75 4.34 3.78 3hluB1 ARG 21 HB2 -0.00 0.14 0.13 -0.04 1.90 2.12 3hluB1 ARG 21 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.80 3hluB1 ARG 21 HG2 -0.00 -0.08 0.01 -0.04 1.67 1.56 3hluB1 ARG 21 HG3 -0.00 0.16 0.09 -0.04 1.67 1.87 3hluB1 ARG 21 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3hluB1 ARG 21 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 3hluB1 LEU 23 HA -0.01 -0.03 0.36 -0.75 4.35 3.92 3hluB1 LEU 23 HB2 -0.01 0.05 0.18 -0.04 1.64 1.82 3hluB1 LEU 23 HB3 -0.01 0.10 0.24 -0.04 1.64 1.93 3hluB1 LEU 23 HG -0.00 -0.01 -0.46 -0.04 1.64 1.12 3hluB1 LEU 23 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3hluB1 LEU 23 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 3hluB1 GLN 24 H -0.00 0.79 -0.31 -0.55 8.47 8.40 3hluB1 GLN 24 HA -0.00 0.02 0.44 -0.75 4.36 4.06 3hluB1 GLN 24 HB2 -0.00 0.14 0.03 -0.04 2.15 2.28 3hluB1 GLN 24 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.90 3hluB1 GLN 24 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.27 3hluB1 GLN 24 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 3hluB1 GLN 24 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 3hluB1 GLN 24 HE22 -0.00 -0.03 -0.13 -0.04 7.69 7.49 3hluB1 GLU 25 H -0.00 0.64 0.16 -0.55 8.60 8.85 3hluB1 GLU 25 HA -0.00 0.12 0.54 -0.75 4.29 4.20 3hluB1 GLU 25 HB2 -0.00 0.13 0.07 -0.04 2.09 2.24 3hluB1 GLU 25 HB3 -0.00 -0.06 0.12 -0.04 1.99 2.00 3hluB1 GLU 25 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.20 3hluB1 GLU 25 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.25 3hluB1 LEU 26 H -0.01 0.07 -0.05 -0.55 8.37 7.84 3hluB1 LEU 26 HA -0.01 0.20 0.90 -0.75 4.35 4.69 3hluB1 LEU 26 HB2 -0.01 0.07 -0.11 -0.04 1.64 1.56 3hluB1 LEU 26 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3hluB1 LEU 26 HG -0.01 -0.04 -0.09 -0.04 1.64 1.47 3hluB1 LEU 26 HD13 -0.00 0.13 0.05 -0.04 0.93 1.06 3hluB1 LEU 26 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.60 3hluB1 ASP 27 H -0.01 0.17 -0.16 -0.55 8.40 7.86 3hluB1 ASP 27 HA -0.01 0.19 0.32 -0.75 4.63 4.39 3hluB1 ASP 27 HB2 -0.01 0.19 -0.10 -0.04 2.71 2.75 3hluB1 ASP 27 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.72 3hluB1 LEU 28 H -0.01 0.01 -0.30 -0.55 8.37 7.53 3hluB1 LEU 28 HA -0.01 0.09 0.58 -0.75 4.35 4.26 3hluB1 LEU 28 HB2 -0.01 0.00 -0.06 -0.04 1.64 1.53 3hluB1 LEU 28 HB3 -0.02 0.07 -0.19 -0.04 1.64 1.46 3hluB1 LEU 28 HG -0.01 0.14 -0.25 -0.04 1.64 1.48 3hluB1 LEU 28 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.71 3hluB1 LEU 28 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.78 3hluB1 GLY 29 H -0.01 0.16 0.19 -0.55 8.43 8.22 3hluB1 GLY 29 HA2 -0.01 0.08 0.80 -0.51 4.01 4.38 3hluB1 GLY 29 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.82 3hluB1 VAL 30 H -0.01 0.24 0.20 -0.55 8.24 8.12 3hluB1 VAL 30 HA -0.02 0.21 0.96 -0.75 4.13 4.52 3hluB1 VAL 30 HB -0.02 0.06 0.11 -0.04 2.12 2.22 3hluB1 VAL 30 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 3hluB1 VAL 30 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 3hluB1 THR 31 H -0.01 0.32 0.16 -0.55 8.28 8.20 3hluB1 THR 31 HA 0.00 0.19 0.74 -0.75 4.39 4.56 3hluB1 THR 31 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 3hluB1 THR 31 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 3hluB1 LEU 33 HA 0.03 -0.14 0.29 -0.75 4.35 3.77 3hluB1 LEU 33 HB2 0.07 0.01 0.07 -0.04 1.64 1.74 3hluB1 LEU 33 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.56 3hluB1 LEU 33 HG 0.10 0.13 -0.20 -0.04 1.64 1.63 3hluB1 LEU 33 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.96 3hluB1 LEU 33 HD23 0.04 -0.04 -0.15 -0.04 0.89 0.70 3hluB1 GLN 34 H 0.01 0.12 0.14 -0.55 8.47 8.20 3hluB1 GLN 34 HA 0.00 0.13 0.97 -0.75 4.36 4.70 3hluB1 GLN 34 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 3hluB1 GLN 34 HB3 0.00 -0.02 0.09 -0.04 2.02 2.06 3hluB1 GLN 34 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.34 3hluB1 GLN 34 HG3 0.00 0.06 0.06 -0.04 2.39 2.48 3hluB1 GLN 34 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3hluB1 GLN 34 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 3hluB1 ALA 35 H -0.00 0.57 0.36 -0.55 8.40 8.78 3hluB1 ALA 35 HA -0.03 0.07 0.57 -0.75 4.34 4.20 3hluB1 ALA 35 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.36 3hluB1 VAL 36 H -0.03 0.13 0.11 -0.55 8.24 7.91 3hluB1 VAL 36 HA -0.01 0.07 0.59 -0.75 4.13 4.03 3hluB1 VAL 36 HB -0.02 -0.04 0.17 -0.04 2.12 2.19 3hluB1 VAL 36 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3hluB1 VAL 36 HG23 -0.02 0.00 0.02 -0.04 0.95 0.91 3hluB1 GLY 37 H 0.01 0.22 0.11 -0.55 8.43 8.21 3hluB1 GLY 37 HA2 0.00 0.06 0.53 -0.51 4.01 4.09 3hluB1 GLY 37 HA3 0.03 0.15 0.35 -0.51 4.01 4.02 3hluB1 ALA 38 H -0.02 0.12 0.13 -0.55 8.40 8.09 3hluB1 ALA 38 HA -0.13 0.09 0.51 -0.75 4.34 4.05 3hluB1 ALA 38 HB3 -0.17 -0.01 0.10 -0.04 1.41 1.29 3hluB1 TYR 39 H 0.09 0.10 -0.20 -0.55 8.29 7.73 3hluB1 TYR 39 HA -0.00 0.22 0.84 -0.75 4.56 4.87 3hluB1 TYR 39 HB2 -0.00 -0.04 0.02 -0.04 3.06 2.99 3hluB1 TYR 39 HB3 -0.00 -0.13 0.03 -0.04 2.98 2.84 3hluB1 TYR 39 HD2 -0.00 -0.02 -0.00 -0.04 7.15 7.09 3hluB1 TYR 39 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 3hluB1 LYS 40 H 0.13 0.14 0.11 -0.55 8.42 8.25 3hluB1 LYS 40 HA 0.05 0.20 0.45 -0.75 4.32 4.27 3hluB1 LYS 40 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 3hluB1 LYS 40 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 3hluB1 LYS 40 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 3hluB1 LYS 40 HG3 0.04 -0.02 0.02 -0.04 1.46 1.45 3hluB1 LYS 40 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 3hluB1 LYS 40 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 3hluB1 LYS 40 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3hluB1 LYS 40 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3hluB1 ASN 41 H 0.08 0.01 -0.11 -0.55 8.53 7.97 3hluB1 ASN 41 HA 0.02 0.11 0.44 -0.75 4.76 4.57 3hluB1 ASN 41 HB2 -0.02 0.01 -0.10 -0.04 2.88 2.73 3hluB1 ASN 41 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 3hluB1 ASN 41 HD21 -0.02 0.01 0.01 -0.04 7.03 6.98 3hluB1 ASN 41 HD22 -0.02 0.04 0.02 -0.04 7.74 7.73 3hluB1 ASN 42 H 0.09 0.01 -0.42 -0.55 8.53 7.66 3hluB1 ASN 42 HA 0.03 0.09 0.44 -0.75 4.76 4.56 3hluB1 ASN 42 HB2 0.14 -0.12 0.09 -0.04 2.88 2.95 3hluB1 ASN 42 HB3 0.07 0.02 0.16 -0.04 2.79 3.00 3hluB1 ASN 42 HD21 0.05 0.02 -0.01 -0.04 7.03 7.05 3hluB1 ASN 42 HD22 0.18 -0.08 0.01 -0.04 7.74 7.81 3hluB1 GLU 43 H 0.02 0.36 0.25 -0.55 8.60 8.68 3hluB1 GLU 43 HA 0.02 0.10 0.44 -0.75 4.29 4.08 3hluB1 GLU 43 HB2 0.01 -0.06 0.08 -0.04 2.09 2.08 3hluB1 GLU 43 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 3hluB1 GLU 43 HG2 0.01 0.10 -0.01 -0.04 2.34 2.40 3hluB1 GLU 43 HG3 0.01 0.03 0.16 -0.04 2.34 2.50 3hluB1 THR 44 H 0.01 0.35 0.25 -0.55 8.28 8.34 3hluB1 THR 44 HA 0.01 0.06 0.47 -0.75 4.39 4.18 3hluB1 THR 44 HB 0.01 0.04 0.10 -0.04 4.32 4.43 3hluB1 THR 44 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3hluB1 GLU 45 H -0.00 0.14 0.15 -0.55 8.60 8.34 3hluB1 GLU 45 HA -0.00 0.20 1.25 -0.75 4.29 4.98 3hluB1 GLU 45 HB2 0.00 0.21 0.02 -0.04 2.09 2.28 3hluB1 GLU 45 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3hluB1 GLU 45 HG2 0.00 -0.08 0.00 -0.04 2.34 2.22 3hluB1 GLU 45 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 3hluB1 VAL 46 H 0.01 0.88 0.38 -0.55 8.24 8.96 3hluB1 VAL 46 HA -0.02 0.11 0.94 -0.75 4.13 4.40 3hluB1 VAL 46 HB 0.00 -0.05 0.01 -0.04 2.12 2.05 3hluB1 VAL 46 HG13 0.11 0.01 -0.11 -0.04 0.97 0.93 3hluB1 VAL 46 HG23 -0.04 -0.03 -0.20 -0.04 0.95 0.65 3hluB1 ILE 47 H -0.01 0.44 0.24 -0.55 8.25 8.37 3hluB1 ILE 47 HA 0.01 0.25 0.59 -0.75 4.18 4.27 3hluB1 ILE 47 HB -0.02 -0.04 0.14 -0.04 1.89 1.93 3hluB1 ILE 47 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 3hluB1 ILE 47 HG13 -0.02 -0.08 -0.08 -0.04 1.21 0.99 3hluB1 ILE 47 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 3hluB1 ILE 47 HD13 -0.02 0.03 -0.09 -0.04 0.88 0.76 3hluB1 CYS 49 HA -0.06 -0.16 0.39 -0.75 4.58 4.00 3hluB1 CYS 49 HB2 -0.04 -0.12 -0.03 -0.04 2.97 2.73 3hluB1 CYS 49 HB3 -0.06 -0.01 -0.02 -0.04 2.97 2.84 3hluB1 VAL 50 H -0.06 0.04 0.07 -0.55 8.24 7.74 3hluB1 VAL 50 HA -0.08 0.42 0.58 -0.75 4.13 4.31 3hluB1 VAL 50 HB -0.04 -0.04 0.11 -0.04 2.12 2.11 3hluB1 VAL 50 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.85 3hluB1 VAL 50 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 3hluB1 ARG 52 HA -0.01 0.02 0.04 -0.75 4.34 3.63 3hluB1 ARG 52 HB2 -0.01 -0.21 0.04 -0.04 1.90 1.68 3hluB1 ARG 52 HB3 -0.01 0.17 0.00 -0.04 1.80 1.92 3hluB1 ARG 52 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 3hluB1 ARG 52 HG3 -0.01 0.00 0.07 -0.04 1.67 1.70 3hluB1 ARG 52 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3hluB1 ARG 52 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.16 3hluB1 LYS 53 H -0.01 0.33 -0.07 -0.55 8.42 8.11 3hluB1 LYS 53 HA -0.01 0.05 0.32 -0.75 4.32 3.93 3hluB1 LYS 53 HB2 -0.00 0.02 0.13 -0.04 1.87 1.98 3hluB1 LYS 53 HB3 -0.00 0.19 0.12 -0.04 1.79 2.05 3hluB1 LYS 53 HG2 -0.00 -0.02 -0.21 -0.04 1.46 1.19 3hluB1 LYS 53 HG3 -0.00 -0.03 0.10 -0.04 1.46 1.49 3hluB1 LYS 53 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 3hluB1 LYS 53 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 3hluB1 LYS 53 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.93 3hluB1 LYS 53 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 3hluB1 ALA 54 H -0.01 0.10 -0.76 -0.55 8.40 7.18 3hluB1 ALA 54 HA -0.00 0.14 0.81 -0.75 4.34 4.53 3hluB1 ALA 54 HB3 -0.00 0.02 0.00 -0.04 1.41 1.38 3hluB1 THR 55 H -0.01 0.46 0.02 -0.55 8.28 8.20 3hluB1 THR 55 HA -0.01 0.05 0.61 -0.75 4.39 4.29 3hluB1 THR 55 HB -0.01 0.19 -0.03 -0.04 4.32 4.43 3hluB1 THR 55 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 3hluB1 LEU 56 H -0.01 0.25 -0.41 -0.55 8.37 7.66 3hluB1 LEU 56 HA -0.01 0.11 0.19 -0.75 4.35 3.89 3hluB1 LEU 56 HB2 -0.01 0.09 -0.01 -0.04 1.64 1.67 3hluB1 LEU 56 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.60 3hluB1 LEU 56 HG 0.00 -0.09 -0.06 -0.04 1.64 1.45 3hluB1 LEU 56 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.81 3hluB1 LEU 56 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.80 3hluB1 VAL 57 H -0.00 0.23 -0.34 -0.55 8.24 7.58 3hluB1 VAL 57 HA 0.00 0.05 0.42 -0.75 4.13 3.84 3hluB1 VAL 57 HB 0.00 0.12 0.06 -0.04 2.12 2.26 3hluB1 VAL 57 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.78 3hluB1 VAL 57 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 3hluB1 LYS 58 H -0.00 0.28 -0.26 -0.55 8.42 7.88 3hluB1 LYS 58 HA -0.00 0.00 0.37 -0.75 4.32 3.93 3hluB1 LYS 58 HB2 -0.00 0.20 0.14 -0.04 1.87 2.17 3hluB1 LYS 58 HB3 -0.00 0.00 0.00 -0.04 1.79 1.75 3hluB1 LYS 58 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 3hluB1 LYS 58 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 3hluB1 LYS 58 HD2 -0.00 0.05 0.05 -0.04 1.69 1.75 3hluB1 LYS 58 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 3hluB1 LYS 58 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 3hluB1 LYS 58 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.96 3hluB1 VAL 59 H -0.00 0.39 -0.39 -0.55 8.24 7.69 3hluB1 VAL 59 HA -0.00 0.05 0.30 -0.75 4.13 3.72 3hluB1 VAL 59 HB -0.01 0.10 0.05 -0.04 2.12 2.23 3hluB1 VAL 59 HG13 -0.01 -0.00 -0.27 -0.04 0.97 0.65 3hluB1 VAL 59 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.82 3hluB1 ARG 60 H 0.00 0.74 -0.00 -0.55 8.46 8.64 3hluB1 ARG 60 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3hluB1 ARG 60 HB2 0.01 0.19 0.19 -0.04 1.90 2.24 3hluB1 ARG 60 HB3 0.01 0.02 0.03 -0.04 1.80 1.82 3hluB1 ARG 60 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 3hluB1 ARG 60 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 3hluB1 ARG 60 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3hluB1 ARG 60 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.10 3hluB1 ASN 61 H 0.00 0.55 -0.35 -0.55 8.53 8.19 3hluB1 ASN 61 HA 0.01 -0.02 0.39 -0.75 4.76 4.39 3hluB1 ASN 61 HB2 0.00 0.17 0.09 -0.04 2.88 3.11 3hluB1 ASN 61 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 3hluB1 ASN 61 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 3hluB1 ASN 61 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.65 3hluB1 LEU 62 H 0.00 0.38 -0.27 -0.55 8.37 7.94 3hluB1 LEU 62 HA 0.00 -0.00 0.55 -0.75 4.35 4.14 3hluB1 LEU 62 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 3hluB1 LEU 62 HB3 -0.00 0.26 0.20 -0.04 1.64 2.05 3hluB1 LEU 62 HG -0.00 -0.04 -0.18 -0.04 1.64 1.37 3hluB1 LEU 62 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.89 3hluB1 LEU 62 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3hluB1 LEU 63 H 0.00 0.52 -0.27 -0.55 8.37 8.09 3hluB1 LEU 63 HA 0.00 -0.07 0.35 -0.75 4.35 3.88 3hluB1 LEU 63 HB2 0.01 0.24 0.17 -0.04 1.64 2.02 3hluB1 LEU 63 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 3hluB1 LEU 63 HG 0.00 0.19 -0.06 -0.04 1.64 1.73 3hluB1 LEU 63 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 3hluB1 LEU 63 HD23 -0.01 -0.04 -0.12 -0.04 0.89 0.68 3hluB1 LYS 64 H 0.01 0.46 -0.11 -0.55 8.42 8.23 3hluB1 LYS 64 HA 0.01 -0.01 0.31 -0.75 4.32 3.89 3hluB1 LYS 64 HB2 0.01 0.18 0.10 -0.04 1.87 2.12 3hluB1 LYS 64 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 3hluB1 LYS 64 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 3hluB1 LYS 64 HG3 0.01 0.12 0.06 -0.04 1.46 1.61 3hluB1 LYS 64 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3hluB1 LYS 64 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 3hluB1 LYS 64 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3hluB1 LYS 64 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3hluB1 GLU 65 H 0.01 0.35 -0.58 -0.55 8.60 7.83 3hluB1 GLU 65 HA 0.01 0.02 0.35 -0.75 4.29 3.91 3hluB1 GLU 65 HB2 0.00 0.17 0.09 -0.04 2.09 2.31 3hluB1 GLU 65 HB3 0.00 -0.09 0.07 -0.04 1.99 1.92 3hluB1 GLU 65 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.21 3hluB1 GLU 65 HG3 0.00 0.19 0.05 -0.04 2.34 2.54 3hluB1 VAL 66 H 0.01 0.42 -0.28 -0.55 8.24 7.84 3hluB1 VAL 66 HA 0.00 0.19 1.00 -0.75 4.13 4.57 3hluB1 VAL 66 HB -0.00 0.04 0.04 -0.04 2.12 2.15 3hluB1 VAL 66 HG13 -0.00 -0.05 -0.13 -0.04 0.97 0.75 3hluB1 VAL 66 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 3hluB1 ASP 67 H 0.01 0.70 0.09 -0.55 8.40 8.65 3hluB1 ASP 67 HA 0.01 0.14 0.70 -0.75 4.63 4.72 3hluB1 ASP 67 HB2 0.00 0.05 -0.10 -0.04 2.71 2.62 3hluB1 ASP 67 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 3hluB1 PRO 68 HA 0.03 0.12 0.42 -0.51 4.44 4.50 3hluB1 PRO 68 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.21 3hluB1 PRO 68 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3hluB1 PRO 68 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 3hluB1 PRO 68 HG3 0.01 0.19 0.06 -0.04 2.03 2.26 3hluB1 PRO 68 HD2 0.02 0.02 0.14 -0.04 3.68 3.82 3hluB1 PRO 68 HD3 0.01 0.24 -0.15 -0.04 3.65 3.71 3hluB1 ASP 69 H 0.04 -0.05 -0.45 -0.55 8.40 7.39 3hluB1 ASP 69 HA 0.08 0.23 0.76 -0.75 4.63 4.94 3hluB1 ASP 69 HB2 0.05 -0.08 0.01 -0.04 2.71 2.66 3hluB1 ASP 69 HB3 0.08 -0.00 0.08 -0.04 2.70 2.83 3hluB1 ALA 70 H 0.05 0.26 -0.19 -0.55 8.40 7.97 3hluB1 ALA 70 HA -0.01 0.15 0.68 -0.75 4.34 4.40 3hluB1 ALA 70 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3hluB1 PHE 71 H -0.40 0.45 0.25 -0.55 8.34 8.08 3hluB1 PHE 71 HA 0.01 0.16 0.33 -0.75 4.62 4.37 3hluB1 PHE 71 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 3hluB1 PHE 71 HB3 0.01 0.14 -0.10 -0.04 3.06 3.07 3hluB1 PHE 71 HD2 0.02 0.17 -0.09 -0.04 7.28 7.34 3hluB1 PHE 71 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 3hluB1 PHE 71 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.20 3hluB1 ILE 73 HA 0.15 -0.14 0.30 -0.75 4.18 3.73 3hluB1 ILE 73 HB 0.31 -0.01 0.18 -0.04 1.89 2.32 3hluB1 ILE 73 HG12 0.18 -0.04 -0.01 -0.04 1.49 1.58 3hluB1 ILE 73 HG13 0.25 0.03 -0.14 -0.04 1.21 1.31 3hluB1 ILE 73 HG23 0.16 -0.03 -0.22 -0.04 0.93 0.81 3hluB1 ILE 73 HD13 0.11 -0.01 -0.05 -0.04 0.88 0.88 3hluB1 VAL 74 H 0.08 0.08 0.10 -0.55 8.24 7.95 3hluB1 VAL 74 HA 0.02 0.21 0.85 -0.75 4.13 4.45 3hluB1 VAL 74 HB 0.03 -0.07 0.21 -0.04 2.12 2.25 3hluB1 VAL 74 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3hluB1 VAL 74 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3hluB1 SER 75 H 0.01 0.29 0.11 -0.55 8.46 8.32 3hluB1 SER 75 HA 0.09 0.06 0.09 -0.75 4.49 3.98 3hluB1 SER 75 HB2 0.02 0.16 0.12 -0.04 3.95 4.21 3hluB1 SER 75 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98