============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 6 1.000 26.251 18.236 15.353 -99.200 -91.000 TYR 16 0.840 37.328 15.071 7.550 -99.200 -91.000 PHE 20 1.000 25.799 23.612 4.367 -99.200 -91.000 PHE 25 1.000 33.531 29.841 1.597 -99.200 -91.000 PHE 34 1.000 32.628 22.414 21.766 -99.200 -91.000 PHE 37 1.000 30.292 34.491 23.707 -99.200 -91.000 TYR 51 0.840 33.984 35.792 16.349 -99.200 -91.000 HIS 53 0.900 29.198 36.621 15.142 -99.200 -91.000 PHE 58 1.000 28.115 23.638 13.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsbE1 ASN 5 HA 0.01 -0.04 0.24 -0.75 4.76 4.22 3hsbE1 ASN 5 HB2 0.01 0.08 0.08 -0.04 2.88 3.02 3hsbE1 ASN 5 HB3 0.02 0.02 0.14 -0.04 2.79 2.92 3hsbE1 ASN 5 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3hsbE1 ASN 5 HD22 0.01 0.08 0.03 -0.04 7.74 7.82 3hsbE1 ILE 6 H 0.00 0.19 0.11 -0.55 8.25 8.01 3hsbE1 ILE 6 HA 0.02 0.10 0.52 -0.75 4.18 4.07 3hsbE1 ILE 6 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 3hsbE1 ILE 6 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 3hsbE1 ILE 6 HG13 0.00 0.02 0.12 -0.04 1.21 1.31 3hsbE1 ILE 6 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 3hsbE1 ILE 6 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 3hsbE1 GLN 7 H -0.01 0.12 -0.18 -0.55 8.47 7.85 3hsbE1 GLN 7 HA -0.07 0.10 0.37 -0.75 4.36 4.01 3hsbE1 GLN 7 HB2 -0.02 0.04 0.06 -0.04 2.15 2.19 3hsbE1 GLN 7 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 3hsbE1 GLN 7 HG2 -0.10 -0.00 -0.40 -0.04 2.40 1.85 3hsbE1 GLN 7 HG3 -0.05 0.01 -0.05 -0.04 2.39 2.27 3hsbE1 GLN 7 HE21 0.00 0.05 -0.03 -0.04 6.97 6.96 3hsbE1 GLN 7 HE22 -0.00 -0.06 -0.02 -0.04 7.69 7.57 3hsbE1 ASP 8 H 0.00 0.16 -0.19 -0.55 8.40 7.83 3hsbE1 ASP 8 HA -0.11 0.06 0.42 -0.75 4.63 4.25 3hsbE1 ASP 8 HB2 0.07 0.13 0.06 -0.04 2.71 2.92 3hsbE1 ASP 8 HB3 0.18 0.02 0.01 -0.04 2.70 2.87 3hsbE1 GLN 9 H 0.03 0.40 -0.16 -0.55 8.47 8.19 3hsbE1 GLN 9 HA 0.03 0.06 0.46 -0.75 4.36 4.16 3hsbE1 GLN 9 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 3hsbE1 GLN 9 HB3 0.03 -0.00 -0.06 -0.04 2.02 1.94 3hsbE1 GLN 9 HG2 0.02 -0.02 0.05 -0.04 2.40 2.41 3hsbE1 GLN 9 HG3 0.02 0.16 0.04 -0.04 2.39 2.58 3hsbE1 GLN 9 HE21 0.02 0.39 0.11 -0.04 6.97 7.44 3hsbE1 GLN 9 HE22 0.02 0.04 -0.18 -0.04 7.69 7.53 3hsbE1 PHE 10 H 0.12 0.59 -0.12 -0.55 8.34 8.38 3hsbE1 PHE 10 HA -0.09 0.01 0.45 -0.75 4.62 4.23 3hsbE1 PHE 10 HB2 -0.09 0.05 0.13 -0.04 3.15 3.20 3hsbE1 PHE 10 HB3 -0.19 0.15 0.21 -0.04 3.06 3.19 3hsbE1 PHE 10 HD2 -0.26 0.01 -0.09 -0.04 7.28 6.90 3hsbE1 PHE 10 HE2 -0.21 -0.02 -0.07 -0.04 7.38 7.03 3hsbE1 PHE 10 HZ 0.04 0.02 -0.17 -0.04 7.32 7.16 3hsbE1 LEU 11 H -0.12 0.62 -0.05 -0.55 8.37 8.28 3hsbE1 LEU 11 HA -0.41 0.01 0.31 -0.75 4.35 3.51 3hsbE1 LEU 11 HB2 -1.03 0.03 0.07 -0.04 1.64 0.67 3hsbE1 LEU 11 HB3 -1.29 -0.03 -0.11 -0.04 1.64 0.18 3hsbE1 LEU 11 HG -0.37 0.13 0.02 -0.04 1.64 1.38 3hsbE1 LEU 11 HD13 -0.49 -0.02 -0.11 -0.04 0.93 0.27 3hsbE1 LEU 11 HD23 -0.75 -0.02 -0.09 -0.04 0.89 -0.00 3hsbE1 ASN 12 H -0.08 0.60 -0.16 -0.55 8.53 8.34 3hsbE1 ASN 12 HA 0.21 0.03 0.57 -0.75 4.76 4.82 3hsbE1 ASN 12 HB2 0.28 0.02 0.16 -0.04 2.88 3.30 3hsbE1 ASN 12 HB3 0.07 0.05 0.17 -0.04 2.79 3.03 3hsbE1 ASN 12 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.99 3hsbE1 ASN 12 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 3hsbE1 GLN 13 H -0.10 0.61 -0.24 -0.55 8.47 8.20 3hsbE1 GLN 13 HA -0.07 0.01 0.57 -0.75 4.36 4.12 3hsbE1 GLN 13 HB2 -0.20 0.12 0.26 -0.04 2.15 2.29 3hsbE1 GLN 13 HB3 -0.13 -0.08 0.03 -0.04 2.02 1.79 3hsbE1 GLN 13 HG2 -0.04 -0.01 0.10 -0.04 2.40 2.40 3hsbE1 GLN 13 HG3 -0.05 0.02 0.03 -0.04 2.39 2.35 3hsbE1 GLN 13 HE21 -0.02 -0.08 0.05 -0.04 6.97 6.88 3hsbE1 GLN 13 HE22 -0.02 0.30 0.12 -0.04 7.69 8.06 3hsbE1 ILE 14 H -0.36 0.66 0.12 -0.55 8.25 8.13 3hsbE1 ILE 14 HA -0.20 -0.03 0.45 -0.75 4.18 3.64 3hsbE1 ILE 14 HB -0.23 -0.02 0.06 -0.04 1.89 1.65 3hsbE1 ILE 14 HG12 -0.30 0.15 -0.05 -0.04 1.49 1.25 3hsbE1 ILE 14 HG13 -0.20 -0.06 -0.17 -0.04 1.21 0.75 3hsbE1 ILE 14 HG23 -0.68 0.05 0.01 -0.04 0.93 0.27 3hsbE1 ILE 14 HD13 -0.39 -0.02 -0.14 -0.04 0.88 0.29 3hsbE1 ARG 15 H -0.11 0.32 -0.63 -0.55 8.46 7.48 3hsbE1 ARG 15 HA -0.06 0.16 0.70 -0.75 4.34 4.39 3hsbE1 ARG 15 HB2 0.06 -0.06 -0.00 -0.04 1.90 1.85 3hsbE1 ARG 15 HB3 0.05 0.09 0.14 -0.04 1.80 2.04 3hsbE1 ARG 15 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 3hsbE1 ARG 15 HG3 0.02 0.18 -0.12 -0.04 1.67 1.72 3hsbE1 ARG 15 HD2 0.01 0.07 -0.09 -0.04 3.22 3.17 3hsbE1 ARG 15 HD3 0.13 -0.15 -0.17 -0.04 3.22 2.99 3hsbE1 LYS 16 H -0.05 0.47 0.08 -0.55 8.42 8.38 3hsbE1 LYS 16 HA -0.03 0.02 0.45 -0.75 4.32 4.01 3hsbE1 LYS 16 HB2 -0.03 0.06 0.28 -0.04 1.87 2.14 3hsbE1 LYS 16 HB3 -0.03 -0.06 0.05 -0.04 1.79 1.71 3hsbE1 LYS 16 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 3hsbE1 LYS 16 HG3 -0.01 0.02 0.08 -0.04 1.46 1.52 3hsbE1 LYS 16 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 3hsbE1 LYS 16 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 3hsbE1 LYS 16 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3hsbE1 LYS 16 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 3hsbE1 GLU 17 H -0.07 0.71 0.07 -0.55 8.60 8.76 3hsbE1 GLU 17 HA -0.04 0.09 0.55 -0.75 4.29 4.14 3hsbE1 GLU 17 HB2 -0.08 0.09 0.07 -0.04 2.09 2.14 3hsbE1 GLU 17 HB3 -0.06 -0.05 0.01 -0.04 1.99 1.86 3hsbE1 GLU 17 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 3hsbE1 GLU 17 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 3hsbE1 ASN 18 H -0.08 0.34 -0.73 -0.55 8.53 7.51 3hsbE1 ASN 18 HA -0.14 0.14 0.34 -0.75 4.76 4.34 3hsbE1 ASN 18 HB2 -0.07 0.05 -0.13 -0.04 2.88 2.70 3hsbE1 ASN 18 HB3 -0.15 -0.11 0.23 -0.04 2.79 2.72 3hsbE1 ASN 18 HD21 -0.07 -0.03 0.01 -0.04 7.03 6.90 3hsbE1 ASN 18 HD22 -0.12 -0.09 0.03 -0.04 7.74 7.52 3hsbE1 THR 19 H -0.13 0.12 -0.15 -0.55 8.28 7.58 3hsbE1 THR 19 HA -0.04 0.03 0.39 -0.75 4.39 4.02 3hsbE1 THR 19 HB -0.13 -0.06 0.05 -0.04 4.32 4.14 3hsbE1 THR 19 HG23 -0.02 0.06 0.11 -0.04 1.22 1.32 3hsbE1 TYR 20 H 0.17 0.06 0.24 -0.55 8.29 8.21 3hsbE1 TYR 20 HA -0.01 0.33 1.00 -0.75 4.56 5.12 3hsbE1 TYR 20 HB2 -0.00 -0.06 0.16 -0.04 3.06 3.11 3hsbE1 TYR 20 HB3 -0.00 -0.02 -0.02 -0.04 2.98 2.90 3hsbE1 TYR 20 HD2 -0.01 -0.03 -0.03 -0.04 7.15 7.04 3hsbE1 TYR 20 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 3hsbE1 VAL 21 H 0.13 0.67 0.36 -0.55 8.24 8.85 3hsbE1 VAL 21 HA 0.13 0.18 0.76 -0.75 4.13 4.44 3hsbE1 VAL 21 HB 0.01 0.02 -0.36 -0.04 2.12 1.74 3hsbE1 VAL 21 HG13 0.09 0.04 -0.12 -0.04 0.97 0.94 3hsbE1 VAL 21 HG23 0.23 -0.01 -0.29 -0.04 0.95 0.84 3hsbE1 THR 22 H 0.12 0.56 0.20 -0.55 8.28 8.60 3hsbE1 THR 22 HA -0.08 0.21 0.94 -0.75 4.39 4.70 3hsbE1 THR 22 HB 0.01 -0.04 0.14 -0.04 4.32 4.38 3hsbE1 THR 22 HG23 -0.81 -0.01 -0.23 -0.04 1.22 0.13 3hsbE1 VAL 23 H -0.05 0.71 0.26 -0.55 8.24 8.61 3hsbE1 VAL 23 HA -0.01 0.23 1.02 -0.75 4.13 4.62 3hsbE1 VAL 23 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 3hsbE1 VAL 23 HG13 -0.18 -0.00 -0.16 -0.04 0.97 0.58 3hsbE1 VAL 23 HG23 0.22 0.02 -0.15 -0.04 0.95 1.00 3hsbE1 PHE 24 H 0.19 0.71 0.26 -0.55 8.34 8.94 3hsbE1 PHE 24 HA -0.03 0.21 1.15 -0.75 4.62 5.20 3hsbE1 PHE 24 HB2 -0.07 -0.10 0.14 -0.04 3.15 3.08 3hsbE1 PHE 24 HB3 -0.04 0.10 -0.08 -0.04 3.06 3.00 3hsbE1 PHE 24 HD2 -0.03 0.08 -0.16 -0.04 7.28 7.13 3hsbE1 PHE 24 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 3hsbE1 PHE 24 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 3hsbE1 LEU 25 H 0.12 0.82 0.35 -0.55 8.37 9.10 3hsbE1 LEU 25 HA 0.04 0.11 0.75 -0.75 4.35 4.50 3hsbE1 LEU 25 HB2 0.15 -0.07 0.12 -0.04 1.64 1.80 3hsbE1 LEU 25 HB3 0.08 0.02 0.15 -0.04 1.64 1.85 3hsbE1 LEU 25 HG 0.08 0.08 -0.17 -0.04 1.64 1.59 3hsbE1 LEU 25 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 3hsbE1 LEU 25 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.59 3hsbE1 LEU 26 H 0.05 0.84 0.29 -0.55 8.37 9.00 3hsbE1 LEU 26 HA 0.05 0.09 0.57 -0.75 4.35 4.30 3hsbE1 LEU 26 HB2 0.06 0.04 0.12 -0.04 1.64 1.83 3hsbE1 LEU 26 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 3hsbE1 LEU 26 HG 0.03 -0.03 -0.28 -0.04 1.64 1.31 3hsbE1 LEU 26 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 3hsbE1 LEU 26 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3hsbE1 ASN 27 H 0.08 0.10 -0.12 -0.55 8.53 8.04 3hsbE1 ASN 27 HA 0.06 0.14 0.46 -0.75 4.76 4.66 3hsbE1 ASN 27 HB2 0.05 0.04 0.16 -0.04 2.88 3.09 3hsbE1 ASN 27 HB3 0.05 0.01 0.10 -0.04 2.79 2.91 3hsbE1 ASN 27 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 3hsbE1 ASN 27 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 3hsbE1 GLY 28 H 0.10 0.37 -0.79 -0.55 8.43 7.56 3hsbE1 GLY 28 HA2 0.08 0.05 0.24 -0.51 4.01 3.87 3hsbE1 GLY 28 HA3 0.09 0.11 0.49 -0.51 4.01 4.19 3hsbE1 PHE 29 H 0.24 -0.04 -0.41 -0.55 8.34 7.58 3hsbE1 PHE 29 HA 0.01 0.13 0.50 -0.75 4.62 4.51 3hsbE1 PHE 29 HB2 0.01 0.05 -0.03 -0.04 3.15 3.13 3hsbE1 PHE 29 HB3 0.00 -0.07 -0.00 -0.04 3.06 2.95 3hsbE1 PHE 29 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.07 3hsbE1 PHE 29 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 3hsbE1 PHE 29 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 3hsbE1 GLN 30 H -0.73 0.23 0.24 -0.55 8.47 7.66 3hsbE1 GLN 30 HA -0.21 0.30 0.86 -0.75 4.36 4.56 3hsbE1 GLN 30 HB2 -0.96 0.00 -0.07 -0.04 2.15 1.09 3hsbE1 GLN 30 HB3 -0.25 0.03 -0.06 -0.04 2.02 1.70 3hsbE1 GLN 30 HG2 -0.34 -0.02 0.10 -0.04 2.40 2.10 3hsbE1 GLN 30 HG3 -0.40 -0.02 -0.20 -0.04 2.39 1.73 3hsbE1 GLN 30 HE21 0.12 0.00 -0.05 -0.04 6.97 7.00 3hsbE1 GLN 30 HE22 -0.18 -0.02 -0.08 -0.04 7.69 7.37 3hsbE1 LEU 31 H -0.23 0.63 0.28 -0.55 8.37 8.51 3hsbE1 LEU 31 HA -0.05 0.11 0.60 -0.75 4.35 4.26 3hsbE1 LEU 31 HB2 0.03 0.08 0.11 -0.04 1.64 1.81 3hsbE1 LEU 31 HB3 0.04 0.01 -0.23 -0.04 1.64 1.42 3hsbE1 LEU 31 HG 0.35 -0.02 -0.18 -0.04 1.64 1.75 3hsbE1 LEU 31 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.83 3hsbE1 LEU 31 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 3hsbE1 ARG 32 H -0.02 0.18 0.22 -0.55 8.46 8.28 3hsbE1 ARG 32 HA 0.00 0.31 1.21 -0.75 4.34 5.10 3hsbE1 ARG 32 HB2 -0.06 -0.01 -0.02 -0.04 1.90 1.77 3hsbE1 ARG 32 HB3 -0.02 -0.03 0.15 -0.04 1.80 1.85 3hsbE1 ARG 32 HG2 0.15 0.06 -0.23 -0.04 1.67 1.60 3hsbE1 ARG 32 HG3 0.05 -0.01 -0.13 -0.04 1.67 1.54 3hsbE1 ARG 32 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 3hsbE1 ARG 32 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 3hsbE1 GLY 33 H 0.12 0.71 0.41 -0.55 8.43 9.12 3hsbE1 GLY 33 HA2 0.25 -0.01 0.35 -0.51 4.01 4.08 3hsbE1 GLY 33 HA3 0.09 0.12 0.62 -0.51 4.01 4.32 3hsbE1 GLN 34 H -0.03 0.52 0.39 -0.55 8.47 8.81 3hsbE1 GLN 34 HA -0.20 0.30 1.01 -0.75 4.36 4.71 3hsbE1 GLN 34 HB2 -0.15 -0.10 0.11 -0.04 2.15 1.97 3hsbE1 GLN 34 HB3 -0.20 0.13 -0.08 -0.04 2.02 1.82 3hsbE1 GLN 34 HG2 -0.98 0.19 -0.18 -0.04 2.40 1.39 3hsbE1 GLN 34 HG3 -0.78 -0.13 -0.06 -0.04 2.39 1.38 3hsbE1 GLN 34 HE21 -0.19 -0.06 0.05 -0.04 6.97 6.73 3hsbE1 GLN 34 HE22 -0.75 0.08 0.00 -0.04 7.69 6.98 3hsbE1 VAL 35 H -0.10 0.29 0.11 -0.55 8.24 7.99 3hsbE1 VAL 35 HA 0.01 0.09 0.66 -0.75 4.13 4.13 3hsbE1 VAL 35 HB -0.08 0.06 -0.02 -0.04 2.12 2.04 3hsbE1 VAL 35 HG13 0.06 0.02 -0.21 -0.04 0.97 0.79 3hsbE1 VAL 35 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 3hsbE1 LYS 36 H 0.02 0.67 0.42 -0.55 8.42 8.97 3hsbE1 LYS 36 HA -0.01 0.21 0.82 -0.75 4.32 4.58 3hsbE1 LYS 36 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 3hsbE1 LYS 36 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 3hsbE1 LYS 36 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 3hsbE1 LYS 36 HG3 -0.00 -0.04 -0.20 -0.04 1.46 1.17 3hsbE1 LYS 36 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.50 3hsbE1 LYS 36 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 3hsbE1 LYS 36 HE2 -0.04 0.11 -0.09 -0.04 2.99 2.94 3hsbE1 LYS 36 HE3 -0.05 -0.03 -0.36 -0.04 2.99 2.51 3hsbE1 GLY 37 H 0.09 0.34 0.19 -0.55 8.43 8.51 3hsbE1 GLY 37 HA2 0.02 0.11 0.49 -0.51 4.01 4.12 3hsbE1 GLY 37 HA3 -0.01 0.04 0.22 -0.51 4.01 3.75 3hsbE1 PHE 38 H -0.31 0.39 0.23 -0.55 8.34 8.10 3hsbE1 PHE 38 HA -0.00 -0.00 0.54 -0.75 4.62 4.41 3hsbE1 PHE 38 HB2 0.00 0.21 0.19 -0.04 3.15 3.51 3hsbE1 PHE 38 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 3hsbE1 PHE 38 HD2 -0.03 0.04 -0.32 -0.04 7.28 6.92 3hsbE1 PHE 38 HE2 -0.04 0.03 -0.17 -0.04 7.38 7.16 3hsbE1 PHE 38 HZ -0.03 0.05 -0.02 -0.04 7.32 7.28 3hsbE1 ASP 39 H 0.14 0.34 0.22 -0.55 8.40 8.56 3hsbE1 ASP 39 HA -0.06 0.23 0.70 -0.75 4.63 4.75 3hsbE1 ASP 39 HB2 0.01 -0.02 0.21 -0.04 2.71 2.87 3hsbE1 ASP 39 HB3 -0.02 0.11 -0.07 -0.04 2.70 2.67 3hsbE1 ASN 40 H -0.03 0.16 0.15 -0.55 8.53 8.26 3hsbE1 ASN 40 HA -0.10 0.14 0.43 -0.75 4.76 4.47 3hsbE1 ASN 40 HB2 -0.59 -0.03 0.06 -0.04 2.88 2.28 3hsbE1 ASN 40 HB3 -0.67 0.05 0.06 -0.04 2.79 2.18 3hsbE1 ASN 40 HD21 -0.04 0.04 0.04 -0.04 7.03 7.02 3hsbE1 ASN 40 HD22 -0.08 0.00 0.04 -0.04 7.74 7.66 3hsbE1 PHE 41 H 0.10 -0.02 -0.13 -0.55 8.34 7.73 3hsbE1 PHE 41 HA 0.13 0.23 0.94 -0.75 4.62 5.17 3hsbE1 PHE 41 HB2 0.14 -0.01 0.03 -0.04 3.15 3.27 3hsbE1 PHE 41 HB3 0.24 -0.01 0.08 -0.04 3.06 3.33 3hsbE1 PHE 41 HD2 0.11 -0.02 0.01 -0.04 7.28 7.34 3hsbE1 PHE 41 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 3hsbE1 PHE 41 HZ 0.05 0.03 -0.03 -0.04 7.32 7.33 3hsbE1 THR 42 H 0.14 0.08 -0.01 -0.55 8.28 7.95 3hsbE1 THR 42 HA 0.05 0.19 1.19 -0.75 4.39 5.07 3hsbE1 THR 42 HB -0.11 0.12 -0.08 -0.04 4.32 4.20 3hsbE1 THR 42 HG23 -0.16 -0.02 -0.31 -0.04 1.22 0.69 3hsbE1 VAL 43 H 0.03 0.71 0.30 -0.55 8.24 8.73 3hsbE1 VAL 43 HA 0.16 0.16 0.85 -0.75 4.13 4.55 3hsbE1 VAL 43 HB 0.15 -0.03 0.07 -0.04 2.12 2.27 3hsbE1 VAL 43 HG13 0.13 0.01 -0.17 -0.04 0.97 0.91 3hsbE1 VAL 43 HG23 0.20 -0.01 -0.17 -0.04 0.95 0.92 3hsbE1 LEU 44 H 0.09 0.55 0.13 -0.55 8.37 8.60 3hsbE1 LEU 44 HA 0.01 0.17 0.96 -0.75 4.35 4.75 3hsbE1 LEU 44 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 3hsbE1 LEU 44 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 3hsbE1 LEU 44 HG 0.01 0.05 -0.23 -0.04 1.64 1.42 3hsbE1 LEU 44 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 3hsbE1 LEU 44 HD23 -0.00 0.00 -0.11 -0.04 0.89 0.73 3hsbE1 LEU 45 H 0.03 0.64 0.31 -0.55 8.37 8.80 3hsbE1 LEU 45 HA 0.03 0.21 0.86 -0.75 4.35 4.69 3hsbE1 LEU 45 HB2 0.07 -0.04 -0.16 -0.04 1.64 1.47 3hsbE1 LEU 45 HB3 0.04 0.00 -0.01 -0.04 1.64 1.63 3hsbE1 LEU 45 HG 0.04 0.05 -0.22 -0.04 1.64 1.48 3hsbE1 LEU 45 HD13 0.07 0.00 -0.42 -0.04 0.93 0.55 3hsbE1 LEU 45 HD23 0.07 -0.01 -0.32 -0.04 0.89 0.59 3hsbE1 GLU 46 H 0.01 0.72 0.31 -0.55 8.60 9.09 3hsbE1 GLU 46 HA 0.02 0.38 0.69 -0.75 4.29 4.62 3hsbE1 GLU 46 HB2 0.00 0.01 -0.10 -0.04 2.09 1.97 3hsbE1 GLU 46 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 3hsbE1 GLU 46 HG2 0.03 -0.18 -0.36 -0.04 2.34 1.78 3hsbE1 GLU 46 HG3 0.01 0.04 -0.51 -0.04 2.34 1.84 3hsbE1 SER 47 H 0.04 0.69 0.09 -0.55 8.46 8.74 3hsbE1 SER 47 HA 0.09 0.16 0.93 -0.75 4.49 4.91 3hsbE1 SER 47 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 3hsbE1 SER 47 HB3 0.05 -0.01 0.08 -0.04 3.93 4.02 3hsbE1 GLU 48 H 0.08 0.19 0.12 -0.55 8.60 8.44 3hsbE1 GLU 48 HA 0.05 0.03 0.33 -0.75 4.29 3.96 3hsbE1 GLU 48 HB2 0.02 0.03 0.25 -0.04 2.09 2.36 3hsbE1 GLU 48 HB3 0.02 0.01 0.12 -0.04 1.99 2.11 3hsbE1 GLU 48 HG2 0.04 -0.23 -1.41 -0.04 2.34 0.70 3hsbE1 GLU 48 HG3 0.03 0.06 0.01 -0.04 2.34 2.39 3hsbE1 GLY 49 H 0.05 0.09 -0.20 -0.55 8.43 7.81 3hsbE1 GLY 49 HA2 0.02 -0.00 0.26 -0.51 4.01 3.78 3hsbE1 GLY 49 HA3 0.02 0.12 0.43 -0.51 4.01 4.08 3hsbE1 LYS 50 H 0.03 0.49 -0.63 -0.55 8.42 7.75 3hsbE1 LYS 50 HA 0.01 0.14 1.00 -0.75 4.32 4.72 3hsbE1 LYS 50 HB2 0.02 -0.00 0.03 -0.04 1.87 1.87 3hsbE1 LYS 50 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 3hsbE1 LYS 50 HG2 0.01 0.32 -0.15 -0.04 1.46 1.59 3hsbE1 LYS 50 HG3 0.01 -0.08 0.07 -0.04 1.46 1.42 3hsbE1 LYS 50 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 3hsbE1 LYS 50 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3hsbE1 LYS 50 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 3hsbE1 LYS 50 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.88 3hsbE1 GLN 51 H 0.01 0.13 0.15 -0.55 8.47 8.20 3hsbE1 GLN 51 HA 0.01 0.23 0.77 -0.75 4.36 4.62 3hsbE1 GLN 51 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3hsbE1 GLN 51 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 3hsbE1 GLN 51 HG2 0.00 0.04 -0.01 -0.04 2.40 2.39 3hsbE1 GLN 51 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 3hsbE1 GLN 51 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 3hsbE1 GLN 51 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 3hsbE1 GLN 52 H 0.01 0.76 0.34 -0.55 8.47 9.04 3hsbE1 GLN 52 HA -0.01 0.12 0.27 -0.75 4.36 3.99 3hsbE1 GLN 52 HB2 0.02 -0.04 0.03 -0.04 2.15 2.13 3hsbE1 GLN 52 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.86 3hsbE1 GLN 52 HG2 -0.00 0.06 0.15 -0.04 2.40 2.57 3hsbE1 GLN 52 HG3 0.02 0.07 -0.28 -0.04 2.39 2.15 3hsbE1 GLN 52 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 3hsbE1 GLN 52 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3hsbE1 LEU 53 H -0.03 0.18 0.03 -0.55 8.37 8.00 3hsbE1 LEU 53 HA -0.05 0.14 0.85 -0.75 4.35 4.54 3hsbE1 LEU 53 HB2 -0.05 -0.00 0.04 -0.04 1.64 1.58 3hsbE1 LEU 53 HB3 -0.10 0.00 0.11 -0.04 1.64 1.61 3hsbE1 LEU 53 HG -0.23 0.02 -0.29 -0.04 1.64 1.10 3hsbE1 LEU 53 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.68 3hsbE1 LEU 53 HD23 -0.12 -0.00 -0.10 -0.04 0.89 0.62 3hsbE1 ILE 54 H -0.06 0.70 0.29 -0.55 8.25 8.63 3hsbE1 ILE 54 HA -0.06 0.14 0.67 -0.75 4.18 4.17 3hsbE1 ILE 54 HB 0.03 -0.03 0.05 -0.04 1.89 1.89 3hsbE1 ILE 54 HG12 0.01 0.01 -0.22 -0.04 1.49 1.25 3hsbE1 ILE 54 HG13 0.01 0.08 -0.23 -0.04 1.21 1.02 3hsbE1 ILE 54 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 3hsbE1 ILE 54 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.76 3hsbE1 TYR 55 H -0.03 0.17 0.13 -0.55 8.29 8.02 3hsbE1 TYR 55 HA -0.07 0.16 0.71 -0.75 4.56 4.62 3hsbE1 TYR 55 HB2 -0.50 -0.01 0.14 -0.04 3.06 2.65 3hsbE1 TYR 55 HB3 -1.11 -0.07 0.03 -0.04 2.98 1.79 3hsbE1 TYR 55 HD2 0.01 0.06 0.03 -0.04 7.15 7.21 3hsbE1 TYR 55 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 3hsbE1 LYS 56 H 0.11 0.69 0.32 -0.55 8.42 8.99 3hsbE1 LYS 56 HA 0.05 0.04 0.34 -0.75 4.32 4.01 3hsbE1 LYS 56 HB2 0.14 0.03 0.02 -0.04 1.87 2.01 3hsbE1 LYS 56 HB3 0.10 0.03 -0.09 -0.04 1.79 1.79 3hsbE1 LYS 56 HG2 0.16 -0.01 -0.17 -0.04 1.46 1.40 3hsbE1 LYS 56 HG3 0.12 -0.08 -0.40 -0.04 1.46 1.06 3hsbE1 LYS 56 HD2 0.06 0.15 -0.28 -0.04 1.69 1.57 3hsbE1 LYS 56 HD3 0.07 -0.03 -0.12 -0.04 1.68 1.57 3hsbE1 LYS 56 HE2 0.09 -0.06 -0.18 -0.04 2.99 2.80 3hsbE1 LYS 56 HE3 0.12 0.05 -0.23 -0.04 2.99 2.90 3hsbE1 HIS 57 H 0.03 0.11 -0.14 -0.55 8.41 7.86 3hsbE1 HIS 57 HA 0.07 0.11 0.45 -0.75 4.63 4.51 3hsbE1 HIS 57 HB2 0.04 0.03 0.09 -0.04 3.26 3.38 3hsbE1 HIS 57 HB3 0.08 -0.00 0.10 -0.04 3.20 3.34 3hsbE1 HIS 57 HD2 0.02 0.01 0.04 -0.04 6.97 6.99 3hsbE1 HIS 57 HE1 -0.12 0.00 -0.03 -0.04 7.75 7.56 3hsbE1 ALA 58 H -0.08 0.53 -0.59 -0.55 8.40 7.72 3hsbE1 ALA 58 HA 0.14 0.11 0.51 -0.75 4.34 4.34 3hsbE1 ALA 58 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 3hsbE1 ILE 59 H 0.01 0.58 -0.20 -0.55 8.25 8.09 3hsbE1 ILE 59 HA -0.04 0.05 0.75 -0.75 4.18 4.18 3hsbE1 ILE 59 HB -0.11 0.12 0.03 -0.04 1.89 1.90 3hsbE1 ILE 59 HG12 -0.09 -0.02 -0.23 -0.04 1.49 1.11 3hsbE1 ILE 59 HG13 -0.03 0.04 -0.21 -0.04 1.21 0.97 3hsbE1 ILE 59 HG23 -0.58 0.00 -0.33 -0.04 0.93 -0.01 3hsbE1 ILE 59 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.59 3hsbE1 SER 60 H -0.03 0.69 0.35 -0.55 8.46 8.93 3hsbE1 SER 60 HA -0.03 0.21 0.97 -0.75 4.49 4.89 3hsbE1 SER 60 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.87 3hsbE1 SER 60 HB3 0.00 -0.03 -0.08 -0.04 3.93 3.78 3hsbE1 THR 61 H -0.09 0.37 0.25 -0.55 8.28 8.26 3hsbE1 THR 61 HA -0.08 0.15 0.70 -0.75 4.39 4.40 3hsbE1 THR 61 HB -0.03 -0.07 0.00 -0.04 4.32 4.19 3hsbE1 THR 61 HG23 -0.05 0.00 -0.26 -0.04 1.22 0.87 3hsbE1 PHE 62 H 0.12 0.22 0.17 -0.55 8.34 8.29 3hsbE1 PHE 62 HA 0.18 0.30 0.84 -0.75 4.62 5.19 3hsbE1 PHE 62 HB2 0.08 -0.02 0.01 -0.04 3.15 3.17 3hsbE1 PHE 62 HB3 0.30 0.01 -0.13 -0.04 3.06 3.20 3hsbE1 PHE 62 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 3hsbE1 PHE 62 HE2 0.00 -0.00 -0.13 -0.04 7.38 7.21 3hsbE1 PHE 62 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.13 3hsbE1 ALA 63 H 0.34 0.64 0.15 -0.55 8.40 8.98 3hsbE1 ALA 63 HA 0.22 0.16 0.79 -0.75 4.34 4.76 3hsbE1 ALA 63 HB3 0.30 -0.01 0.05 -0.04 1.41 1.71 3hsbE1 PRO 64 HA 0.11 0.11 0.56 -0.51 4.44 4.71 3hsbE1 PRO 64 HB2 0.01 0.18 -0.03 -0.04 2.28 2.39 3hsbE1 PRO 64 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 3hsbE1 PRO 64 HG2 0.13 -0.02 -0.20 -0.04 2.03 1.91 3hsbE1 PRO 64 HG3 0.28 -0.02 -0.00 -0.04 2.03 2.24 3hsbE1 PRO 64 HD2 0.21 0.08 0.14 -0.04 3.68 4.07 3hsbE1 PRO 64 HD3 0.48 0.17 0.03 -0.04 3.65 4.29 3hsbE1 GLN 65 H 0.07 0.61 0.35 -0.55 8.47 8.95 3hsbE1 GLN 65 HA 0.07 0.05 0.55 -0.75 4.36 4.27 3hsbE1 GLN 65 HB2 0.06 -0.03 0.11 -0.04 2.15 2.25 3hsbE1 GLN 65 HB3 0.12 0.07 0.20 -0.04 2.02 2.37 3hsbE1 GLN 65 HG2 0.06 -0.07 0.20 -0.04 2.40 2.55 3hsbE1 GLN 65 HG3 0.05 0.03 -0.13 -0.04 2.39 2.30 3hsbE1 GLN 65 HE21 0.14 0.03 0.05 -0.04 6.97 7.14 3hsbE1 GLN 65 HE22 0.06 0.02 0.04 -0.04 7.69 7.77 3hsbE1 LYS 66 H 0.03 0.16 0.01 -0.55 8.42 8.06 3hsbE1 LYS 66 HA 0.03 0.12 0.71 -0.75 4.32 4.42 3hsbE1 LYS 66 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 3hsbE1 LYS 66 HB3 0.01 0.05 -0.01 -0.04 1.79 1.81 3hsbE1 LYS 66 HG2 0.03 -0.07 -0.32 -0.04 1.46 1.06 3hsbE1 LYS 66 HG3 0.02 -0.00 -0.04 -0.04 1.46 1.39 3hsbE1 LYS 66 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 3hsbE1 LYS 66 HD3 0.03 0.17 0.28 -0.04 1.68 2.11 3hsbE1 LYS 66 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3hsbE1 LYS 66 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 3hsbE1 ASN 67 H 0.03 0.11 0.06 -0.55 8.53 8.18 3hsbE1 ASN 67 HA 0.07 0.01 0.23 -0.75 4.76 4.31 3hsbE1 ASN 67 HB2 0.03 -0.02 0.04 -0.04 2.88 2.89 3hsbE1 ASN 67 HB3 0.05 0.07 0.02 -0.04 2.79 2.88 3hsbE1 ASN 67 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3hsbE1 ASN 67 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 3hsbE1 VAL 68 H 0.08 0.09 0.17 -0.55 8.24 8.03 3hsbE1 VAL 68 HA -0.04 0.15 0.74 -0.75 4.13 4.23 3hsbE1 VAL 68 HB 0.04 -0.06 0.09 -0.04 2.12 2.16 3hsbE1 VAL 68 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 3hsbE1 VAL 68 HG23 -0.34 0.02 -0.01 -0.04 0.95 0.58 3hsbE1 GLN 69 H -0.02 0.16 0.15 -0.55 8.47 8.21 3hsbE1 GLN 69 HA 0.02 0.13 0.80 -0.75 4.36 4.55 3hsbE1 GLN 69 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 3hsbE1 GLN 69 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 3hsbE1 GLN 69 HG2 0.01 0.02 -0.03 -0.04 2.40 2.35 3hsbE1 GLN 69 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3hsbE1 GLN 69 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 3hsbE1 GLN 69 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 3hsbE1 LEU 70 H 0.02 0.23 0.16 -0.55 8.37 8.24 3hsbE1 LEU 70 HA 0.02 0.18 0.81 -0.75 4.35 4.61 3hsbE1 LEU 70 HB2 0.04 -0.03 -0.12 -0.04 1.64 1.49 3hsbE1 LEU 70 HB3 0.04 0.01 -0.00 -0.04 1.64 1.64 3hsbE1 LEU 70 HG 0.07 -0.00 -0.68 -0.04 1.64 0.99 3hsbE1 LEU 70 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 3hsbE1 LEU 70 HD23 0.09 0.02 -0.19 -0.04 0.89 0.77 3hsbE1 GLU 71 H 0.01 0.17 0.10 -0.55 8.60 8.34 3hsbE1 GLU 71 HA 0.01 0.16 0.88 -0.75 4.29 4.58 3hsbE1 GLU 71 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 3hsbE1 GLU 71 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 3hsbE1 GLU 71 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 3hsbE1 GLU 71 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 3hsbE1 LEU 72 H 0.01 0.18 0.01 -0.55 8.37 8.03 3hsbE1 LEU 72 HA 0.01 0.22 0.14 -0.75 4.35 3.96 3hsbE1 LEU 72 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 3hsbE1 LEU 72 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 3hsbE1 LEU 72 HG 0.02 -0.07 -0.56 -0.04 1.64 0.98 3hsbE1 LEU 72 HD13 0.01 0.02 -0.04 -0.04 0.93 0.88 3hsbE1 LEU 72 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77