============================================================================= 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. TYR 6 0.840 41.244 121.284 51.719 -99.200 -91.000 TYR 11 0.840 44.546 116.533 51.306 -99.200 -91.000 PHE 14 1.000 38.428 130.751 51.620 -99.200 -91.000 TYR 23 0.840 31.755 124.889 41.222 -99.200 -91.000 TYR 47 0.840 29.910 112.509 43.572 -99.200 -91.000 TYR 52 0.840 38.388 122.527 32.052 -99.200 -91.000 PHE 57 1.000 34.122 125.836 32.598 -99.200 -91.000 TRP 75 1.040 47.804 120.542 35.997 -99.200 -91.000 TRP6 75 1.020 45.984 121.663 34.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hzbB1 ASP 1 HA -0.09 -0.07 0.13 -0.75 4.63 3.85 3hzbB1 ASP 1 HB2 -0.07 -0.02 -0.00 -0.04 2.71 2.57 3hzbB1 ASP 1 HB3 -0.09 0.05 -0.04 -0.04 2.70 2.59 3hzbB1 VAL 2 H -0.18 0.17 0.21 -0.55 8.24 7.89 3hzbB1 VAL 2 HA -0.15 0.14 0.61 -0.75 4.13 3.98 3hzbB1 VAL 2 HB -0.48 -0.00 0.05 -0.04 2.12 1.65 3hzbB1 VAL 2 HG13 -0.90 0.01 -0.03 -0.04 0.97 0.01 3hzbB1 VAL 2 HG23 -0.38 -0.01 -0.09 -0.04 0.95 0.43 3hzbB1 ILE 3 H -0.11 0.42 -0.04 -0.55 8.25 7.97 3hzbB1 ILE 3 HA -0.04 0.28 0.86 -0.75 4.18 4.53 3hzbB1 ILE 3 HB -0.08 -0.04 -0.10 -0.04 1.89 1.63 3hzbB1 ILE 3 HG12 0.00 0.05 -0.05 -0.04 1.49 1.44 3hzbB1 ILE 3 HG13 -0.03 -0.09 -0.71 -0.04 1.21 0.34 3hzbB1 ILE 3 HG23 -0.05 0.00 -0.26 -0.04 0.93 0.59 3hzbB1 ILE 3 HD13 0.01 -0.03 -0.35 -0.04 0.88 0.47 3hzbB1 THR 4 H -0.02 0.54 0.26 -0.55 8.28 8.51 3hzbB1 THR 4 HA -0.18 0.33 1.08 -0.75 4.39 4.86 3hzbB1 THR 4 HB -0.04 -0.12 0.07 -0.04 4.32 4.19 3hzbB1 THR 4 HG23 -0.65 0.01 -0.23 -0.04 1.22 0.31 3hzbB1 VAL 5 H -0.22 0.62 0.31 -0.55 8.24 8.40 3hzbB1 VAL 5 HA 0.04 0.18 1.10 -0.75 4.13 4.70 3hzbB1 VAL 5 HB 0.01 0.01 0.01 -0.04 2.12 2.11 3hzbB1 VAL 5 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 3hzbB1 VAL 5 HG23 -0.07 0.04 0.03 -0.04 0.95 0.91 3hzbB1 TYR 6 H 0.27 0.75 0.37 -0.55 8.29 9.12 3hzbB1 TYR 6 HA 0.04 0.31 1.04 -0.75 4.56 5.20 3hzbB1 TYR 6 HB2 0.05 -0.07 0.04 -0.04 3.06 3.03 3hzbB1 TYR 6 HB3 0.04 0.29 -0.05 -0.04 2.98 3.22 3hzbB1 TYR 6 HD2 0.09 0.10 -0.41 -0.04 7.15 6.89 3hzbB1 TYR 6 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 3hzbB1 LYS 7 H 0.19 0.50 0.07 -0.55 8.42 8.62 3hzbB1 LYS 7 HA 0.12 0.07 0.43 -0.75 4.32 4.18 3hzbB1 LYS 7 HB2 0.20 0.10 0.16 -0.04 1.87 2.28 3hzbB1 LYS 7 HB3 0.15 -0.18 0.19 -0.04 1.79 1.91 3hzbB1 LYS 7 HG2 0.07 0.02 -0.08 -0.04 1.46 1.43 3hzbB1 LYS 7 HG3 0.08 0.04 0.06 -0.04 1.46 1.59 3hzbB1 LYS 7 HD2 0.10 -0.01 0.07 -0.04 1.69 1.82 3hzbB1 LYS 7 HD3 0.09 -0.10 0.06 -0.04 1.68 1.69 3hzbB1 LYS 7 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 3hzbB1 LYS 7 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 3hzbB1 ASP 8 H 0.13 0.53 0.11 -0.55 8.40 8.62 3hzbB1 ASP 8 HA 0.04 0.22 0.95 -0.75 4.63 5.09 3hzbB1 ASP 8 HB2 0.03 0.01 -0.26 -0.04 2.71 2.45 3hzbB1 ASP 8 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 3hzbB1 CYS 9 H -0.02 0.09 0.11 -0.55 8.50 8.13 3hzbB1 CYS 9 HA -0.13 0.12 0.40 -0.75 4.58 4.21 3hzbB1 CYS 9 HB2 -0.06 -0.05 0.12 -0.04 2.97 2.95 3hzbB1 CYS 9 HB3 -0.11 0.05 0.17 -0.04 2.97 3.04 3hzbB1 ASN 10 H -0.38 0.84 0.39 -0.55 8.53 8.83 3hzbB1 ASN 10 HA -0.55 -0.04 0.37 -0.75 4.76 3.77 3hzbB1 ASN 10 HB2 -0.13 0.22 -0.13 -0.04 2.88 2.80 3hzbB1 ASN 10 HB3 -0.11 -0.01 0.16 -0.04 2.79 2.79 3hzbB1 ASN 10 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.85 3hzbB1 ASN 10 HD22 -0.06 0.03 -0.11 -0.04 7.74 7.56 3hzbB1 TYR 11 H -0.71 0.07 -0.18 -0.55 8.29 6.92 3hzbB1 TYR 11 HA -1.16 0.00 0.17 -0.75 4.56 2.82 3hzbB1 TYR 11 HB2 -0.39 0.14 0.00 -0.04 3.06 2.76 3hzbB1 TYR 11 HB3 -1.08 -0.02 0.01 -0.04 2.98 1.85 3hzbB1 TYR 11 HD2 -0.21 0.07 -0.26 -0.04 7.15 6.71 3hzbB1 TYR 11 HE2 -0.04 0.09 -0.19 -0.04 6.85 6.67 3hzbB1 THR 12 H -0.12 0.30 -0.29 -0.55 8.28 7.62 3hzbB1 THR 12 HA 0.05 0.18 0.77 -0.75 4.39 4.64 3hzbB1 THR 12 HB 0.02 -0.13 0.06 -0.04 4.32 4.23 3hzbB1 THR 12 HG23 -0.04 0.08 -0.23 -0.04 1.22 0.99 3hzbB1 GLY 13 H 0.09 0.11 0.08 -0.55 8.43 8.17 3hzbB1 GLY 13 HA2 0.10 0.03 0.35 -0.51 4.01 3.99 3hzbB1 GLY 13 HA3 0.12 0.06 0.63 -0.51 4.01 4.31 3hzbB1 PHE 14 H 0.24 0.10 0.16 -0.55 8.34 8.28 3hzbB1 PHE 14 HA 0.03 0.03 0.39 -0.75 4.62 4.31 3hzbB1 PHE 14 HB2 0.02 -0.03 0.16 -0.04 3.15 3.26 3hzbB1 PHE 14 HB3 0.02 -0.03 0.11 -0.04 3.06 3.11 3hzbB1 PHE 14 HD2 -0.00 -0.10 -0.19 -0.04 7.28 6.95 3hzbB1 PHE 14 HE2 -0.01 -0.04 -0.19 -0.04 7.38 7.10 3hzbB1 PHE 14 HZ -0.01 0.11 0.08 -0.04 7.32 7.46 3hzbB1 SER 15 H -0.74 0.13 0.22 -0.55 8.46 7.53 3hzbB1 SER 15 HA -0.26 0.35 1.16 -0.75 4.49 4.99 3hzbB1 SER 15 HB2 -0.73 -0.02 -0.08 -0.04 3.95 3.08 3hzbB1 SER 15 HB3 -0.41 0.05 -0.16 -0.04 3.93 3.37 3hzbB1 GLY 16 H -0.26 0.51 0.31 -0.55 8.43 8.45 3hzbB1 GLY 16 HA2 -0.15 0.21 0.93 -0.51 4.01 4.49 3hzbB1 GLY 16 HA3 -0.06 0.01 0.27 -0.51 4.01 3.72 3hzbB1 GLY 17 H -0.10 0.20 0.16 -0.55 8.43 8.15 3hzbB1 GLY 17 HA2 -0.14 0.19 0.94 -0.51 4.01 4.49 3hzbB1 GLY 17 HA3 -0.10 0.03 0.33 -0.51 4.01 3.76 3hzbB1 LEU 18 H -0.13 0.90 0.39 -0.55 8.37 8.98 3hzbB1 LEU 18 HA -0.09 0.18 0.93 -0.75 4.35 4.61 3hzbB1 LEU 18 HB2 -0.20 -0.06 -0.08 -0.04 1.64 1.26 3hzbB1 LEU 18 HB3 -0.56 0.04 -0.03 -0.04 1.64 1.05 3hzbB1 LEU 18 HG -0.25 0.05 -0.28 -0.04 1.64 1.12 3hzbB1 LEU 18 HD13 -0.33 -0.02 -0.20 -0.04 0.93 0.33 3hzbB1 LEU 18 HD23 -0.73 0.04 -0.33 -0.04 0.89 -0.17 3hzbB1 THR 19 H 0.23 0.22 0.09 -0.55 8.28 8.27 3hzbB1 THR 19 HA -0.08 0.02 0.83 -0.75 4.39 4.41 3hzbB1 THR 19 HB -0.03 -0.08 0.17 -0.04 4.32 4.34 3hzbB1 THR 19 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 3hzbB1 ILE 20 H -0.03 0.09 0.10 -0.55 8.25 7.87 3hzbB1 ILE 20 HA 0.08 0.08 0.33 -0.75 4.18 3.91 3hzbB1 ILE 20 HB 0.03 -0.02 0.13 -0.04 1.89 1.99 3hzbB1 ILE 20 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 3hzbB1 ILE 20 HG13 0.15 0.02 0.02 -0.04 1.21 1.35 3hzbB1 ILE 20 HG23 0.05 0.01 -0.07 -0.04 0.93 0.87 3hzbB1 ILE 20 HD13 0.24 0.00 -0.21 -0.04 0.88 0.87 3hzbB1 GLY 21 H 0.08 0.53 0.42 -0.55 8.43 8.92 3hzbB1 GLY 21 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 3hzbB1 GLY 21 HA3 -0.06 0.20 0.81 -0.51 4.01 4.45 3hzbB1 ASP 22 H -0.13 0.18 0.22 -0.55 8.40 8.12 3hzbB1 ASP 22 HA 0.04 0.18 1.13 -0.75 4.63 5.22 3hzbB1 ASP 22 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.77 3hzbB1 ASP 22 HB3 -0.20 -0.00 0.01 -0.04 2.70 2.47 3hzbB1 TYR 23 H 0.46 0.91 0.40 -0.55 8.29 9.52 3hzbB1 TYR 23 HA 0.13 0.13 1.10 -0.75 4.56 5.17 3hzbB1 TYR 23 HB2 0.14 0.00 0.18 -0.04 3.06 3.34 3hzbB1 TYR 23 HB3 0.09 0.00 -0.03 -0.04 2.98 3.00 3hzbB1 TYR 23 HD2 0.06 0.02 -0.25 -0.04 7.15 6.94 3hzbB1 TYR 23 HE2 0.02 0.17 -0.13 -0.04 6.85 6.86 3hzbB1 ASN 24 H 0.10 0.15 0.14 -0.55 8.53 8.37 3hzbB1 ASN 24 HA -0.25 0.09 0.80 -0.75 4.76 4.65 3hzbB1 ASN 24 HB2 -0.21 -0.10 0.30 -0.04 2.88 2.83 3hzbB1 ASN 24 HB3 -0.33 0.11 0.17 -0.04 2.79 2.69 3hzbB1 ASN 24 HD21 -0.03 0.08 0.05 -0.04 7.03 7.09 3hzbB1 ASN 24 HD22 -0.08 0.07 0.07 -0.04 7.74 7.77 3hzbB1 LEU 25 H -0.08 0.07 0.30 -0.55 8.37 8.12 3hzbB1 LEU 25 HA 0.04 0.17 0.39 -0.75 4.35 4.20 3hzbB1 LEU 25 HB2 -0.01 0.20 0.28 -0.04 1.64 2.06 3hzbB1 LEU 25 HB3 -0.02 -0.09 0.17 -0.04 1.64 1.66 3hzbB1 LEU 25 HG 0.00 -0.01 -0.09 -0.04 1.64 1.50 3hzbB1 LEU 25 HD13 0.03 -0.00 0.02 -0.04 0.93 0.93 3hzbB1 LEU 25 HD23 -0.00 0.00 0.06 -0.04 0.89 0.90 3hzbB1 ALA 26 H -0.02 0.03 -0.14 -0.55 8.40 7.72 3hzbB1 ALA 26 HA 0.01 0.13 0.40 -0.75 4.34 4.12 3hzbB1 ALA 26 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3hzbB1 ARG 27 H 0.04 0.02 -0.22 -0.55 8.46 7.74 3hzbB1 ARG 27 HA 0.06 0.10 0.41 -0.75 4.34 4.15 3hzbB1 ARG 27 HB2 0.01 -0.08 0.16 -0.04 1.90 1.95 3hzbB1 ARG 27 HB3 0.15 0.01 0.12 -0.04 1.80 2.03 3hzbB1 ARG 27 HG2 0.19 0.04 -0.07 -0.04 1.67 1.79 3hzbB1 ARG 27 HG3 0.01 0.00 0.07 -0.04 1.67 1.71 3hzbB1 ARG 27 HD2 -0.21 -0.02 0.12 -0.04 3.22 3.06 3hzbB1 ARG 27 HD3 -0.75 0.04 0.05 -0.04 3.22 2.52 3hzbB1 LEU 28 H 0.12 0.42 -0.24 -0.55 8.37 8.13 3hzbB1 LEU 28 HA 0.13 0.02 0.35 -0.75 4.35 4.10 3hzbB1 LEU 28 HB2 0.07 0.08 0.04 -0.04 1.64 1.79 3hzbB1 LEU 28 HB3 0.07 0.03 -0.16 -0.04 1.64 1.53 3hzbB1 LEU 28 HG 0.16 0.09 -0.23 -0.04 1.64 1.62 3hzbB1 LEU 28 HD13 0.09 -0.01 -0.35 -0.04 0.93 0.62 3hzbB1 LEU 28 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3hzbB1 ASN 29 H 0.05 0.58 -0.14 -0.55 8.53 8.47 3hzbB1 ASN 29 HA 0.02 0.16 0.35 -0.75 4.76 4.53 3hzbB1 ASN 29 HB2 0.02 0.09 0.18 -0.04 2.88 3.13 3hzbB1 ASN 29 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 3hzbB1 ASN 29 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.91 3hzbB1 ASN 29 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 3hzbB1 SER 30 H 0.06 0.34 -0.35 -0.55 8.46 7.95 3hzbB1 SER 30 HA 0.03 0.03 0.43 -0.75 4.49 4.23 3hzbB1 SER 30 HB2 0.04 -0.06 0.13 -0.04 3.95 4.02 3hzbB1 SER 30 HB3 0.04 -0.01 0.13 -0.04 3.93 4.04 3hzbB1 LEU 31 H 0.08 0.37 -0.58 -0.55 8.37 7.70 3hzbB1 LEU 31 HA 0.10 0.13 0.77 -0.75 4.35 4.59 3hzbB1 LEU 31 HB2 0.10 0.10 0.11 -0.04 1.64 1.90 3hzbB1 LEU 31 HB3 0.08 -0.09 0.17 -0.04 1.64 1.76 3hzbB1 LEU 31 HG 0.14 0.13 -0.03 -0.04 1.64 1.83 3hzbB1 LEU 31 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 3hzbB1 LEU 31 HD23 0.08 -0.00 0.01 -0.04 0.89 0.94 3hzbB1 GLY 32 H 0.06 0.40 -0.32 -0.55 8.43 8.02 3hzbB1 GLY 32 HA2 -0.08 0.03 0.28 -0.51 4.01 3.72 3hzbB1 GLY 32 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 3hzbB1 VAL 33 H 0.11 0.34 -0.25 -0.55 8.24 7.88 3hzbB1 VAL 33 HA 0.12 0.05 0.43 -0.75 4.13 3.98 3hzbB1 VAL 33 HB 0.07 -0.01 -0.05 -0.04 2.12 2.09 3hzbB1 VAL 33 HG13 0.07 0.01 -0.25 -0.04 0.97 0.76 3hzbB1 VAL 33 HG23 0.13 0.01 -0.19 -0.04 0.95 0.86 3hzbB1 LEU 34 H 0.02 0.12 0.05 -0.55 8.37 8.01 3hzbB1 LEU 34 HA -0.00 0.12 0.64 -0.75 4.35 4.36 3hzbB1 LEU 34 HB2 -0.00 -0.01 -0.01 -0.04 1.64 1.58 3hzbB1 LEU 34 HB3 -0.01 0.07 0.01 -0.04 1.64 1.67 3hzbB1 LEU 34 HG -0.10 0.10 -0.10 -0.04 1.64 1.50 3hzbB1 LEU 34 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 3hzbB1 LEU 34 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 3hzbB1 ASN 35 H 0.01 0.08 0.09 -0.55 8.53 8.16 3hzbB1 ASN 35 HA 0.04 0.12 0.47 -0.75 4.76 4.63 3hzbB1 ASN 35 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 3hzbB1 ASN 35 HB3 0.01 0.01 0.05 -0.04 2.79 2.81 3hzbB1 ASN 35 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 3hzbB1 ASN 35 HD22 0.00 0.00 -0.11 -0.04 7.74 7.59 3hzbB1 ASP 36 H 0.05 0.40 -0.01 -0.55 8.40 8.28 3hzbB1 ASP 36 HA 0.05 -0.15 -0.29 -0.75 4.63 3.48 3hzbB1 ASP 36 HB2 0.01 -0.01 -0.22 -0.04 2.71 2.45 3hzbB1 ASP 36 HB3 0.01 0.31 0.13 -0.04 2.70 3.11 3hzbB1 ASP 37 H 0.06 -0.08 -0.16 -0.55 8.40 7.67 3hzbB1 ASP 37 HA 0.04 0.19 0.87 -0.75 4.63 4.98 3hzbB1 ASP 37 HB2 0.03 0.22 -0.49 -0.04 2.71 2.43 3hzbB1 ASP 37 HB3 0.05 0.03 -0.18 -0.04 2.70 2.56 3hzbB1 ILE 38 H 0.08 -0.05 0.10 -0.55 8.25 7.83 3hzbB1 ILE 38 HA 0.09 0.23 0.46 -0.75 4.18 4.21 3hzbB1 ILE 38 HB 0.10 -0.11 0.09 -0.04 1.89 1.93 3hzbB1 ILE 38 HG12 0.07 0.06 -0.14 -0.04 1.49 1.43 3hzbB1 ILE 38 HG13 0.07 0.02 -0.02 -0.04 1.21 1.25 3hzbB1 ILE 38 HG23 0.08 0.00 -0.12 -0.04 0.93 0.86 3hzbB1 ILE 38 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 3hzbB1 SER 39 H 0.10 0.67 0.32 -0.55 8.46 9.00 3hzbB1 SER 39 HA 0.07 0.06 0.94 -0.75 4.49 4.80 3hzbB1 SER 39 HB2 0.05 0.11 -0.39 -0.04 3.95 3.68 3hzbB1 SER 39 HB3 0.01 -0.16 -0.11 -0.04 3.93 3.63 3hzbB1 SER 40 H 0.12 0.38 0.24 -0.55 8.46 8.65 3hzbB1 SER 40 HA 0.03 0.11 0.56 -0.75 4.49 4.44 3hzbB1 SER 40 HB2 -0.31 0.05 0.23 -0.04 3.95 3.89 3hzbB1 SER 40 HB3 -0.19 0.09 -0.19 -0.04 3.93 3.61 3hzbB1 LEU 41 H 0.22 0.55 0.32 -0.55 8.37 8.91 3hzbB1 LEU 41 HA 0.33 0.29 0.97 -0.75 4.35 5.18 3hzbB1 LEU 41 HB2 0.09 -0.09 -0.04 -0.04 1.64 1.56 3hzbB1 LEU 41 HB3 0.08 0.12 -0.04 -0.04 1.64 1.75 3hzbB1 LEU 41 HG 0.07 0.08 -0.16 -0.04 1.64 1.59 3hzbB1 LEU 41 HD13 0.05 -0.06 -0.32 -0.04 0.93 0.55 3hzbB1 LEU 41 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 3hzbB1 ARG 42 H 0.22 0.66 0.33 -0.55 8.46 9.11 3hzbB1 ARG 42 HA -0.04 0.04 0.85 -0.75 4.34 4.44 3hzbB1 ARG 42 HB2 0.11 -0.00 0.13 -0.04 1.90 2.10 3hzbB1 ARG 42 HB3 -0.05 0.04 -0.06 -0.04 1.80 1.70 3hzbB1 ARG 42 HG2 -0.58 -0.01 -0.03 -0.04 1.67 1.01 3hzbB1 ARG 42 HG3 -0.17 -0.03 -0.15 -0.04 1.67 1.28 3hzbB1 ARG 42 HD2 0.14 0.01 -0.07 -0.04 3.22 3.27 3hzbB1 ARG 42 HD3 -0.11 0.01 -0.06 -0.04 3.22 3.02 3hzbB1 ILE 43 H -0.01 0.12 0.02 -0.55 8.25 7.84 3hzbB1 ILE 43 HA 0.01 0.28 0.97 -0.75 4.18 4.69 3hzbB1 ILE 43 HB 0.02 0.02 -0.18 -0.04 1.89 1.71 3hzbB1 ILE 43 HG12 0.03 -0.09 -0.48 -0.04 1.49 0.91 3hzbB1 ILE 43 HG13 0.07 0.15 -0.38 -0.04 1.21 1.00 3hzbB1 ILE 43 HG23 0.02 -0.08 -0.54 -0.04 0.93 0.29 3hzbB1 ILE 43 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 3hzbB1 THR 44 H 0.03 0.86 0.23 -0.55 8.28 8.84 3hzbB1 THR 44 HA 0.03 -0.05 0.53 -0.75 4.39 4.15 3hzbB1 THR 44 HB 0.08 -0.02 0.18 -0.04 4.32 4.53 3hzbB1 THR 44 HG23 0.11 0.05 -0.04 -0.04 1.22 1.31 3hzbB1 GLN 45 H 0.04 0.06 0.22 -0.55 8.47 8.25 3hzbB1 GLN 45 HA 0.01 0.06 0.47 -0.75 4.36 4.14 3hzbB1 GLN 45 HB2 0.01 0.00 0.22 -0.04 2.15 2.33 3hzbB1 GLN 45 HB3 0.01 0.00 0.12 -0.04 2.02 2.12 3hzbB1 GLN 45 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 3hzbB1 GLN 45 HG3 -0.01 0.01 0.12 -0.04 2.39 2.46 3hzbB1 GLN 45 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 3hzbB1 GLN 45 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.62 3hzbB1 GLY 46 H -0.06 0.13 0.24 -0.55 8.43 8.20 3hzbB1 GLY 46 HA2 -0.21 -0.03 0.40 -0.51 4.01 3.67 3hzbB1 GLY 46 HA3 -0.34 0.17 0.74 -0.51 4.01 4.08 3hzbB1 TYR 47 H 0.03 0.46 0.01 -0.55 8.29 8.24 3hzbB1 TYR 47 HA -0.01 0.11 0.88 -0.75 4.56 4.79 3hzbB1 TYR 47 HB2 -0.01 0.15 -0.08 -0.04 3.06 3.08 3hzbB1 TYR 47 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.86 3hzbB1 TYR 47 HD2 -0.00 0.08 -0.23 -0.04 7.15 6.96 3hzbB1 TYR 47 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 3hzbB1 GLN 48 H 0.12 0.55 0.25 -0.55 8.47 8.85 3hzbB1 GLN 48 HA 0.03 0.17 0.63 -0.75 4.36 4.43 3hzbB1 GLN 48 HB2 -0.02 -0.03 -0.11 -0.04 2.15 1.95 3hzbB1 GLN 48 HB3 -0.01 0.05 -0.13 -0.04 2.02 1.89 3hzbB1 GLN 48 HG2 0.01 0.07 -0.46 -0.04 2.40 1.98 3hzbB1 GLN 48 HG3 0.00 -0.07 -0.25 -0.04 2.39 2.03 3hzbB1 GLN 48 HE21 -0.03 -0.07 -0.07 -0.04 6.97 6.77 3hzbB1 GLN 48 HE22 -0.02 0.33 -0.10 -0.04 7.69 7.86 3hzbB1 ALA 49 H -0.02 0.57 0.26 -0.55 8.40 8.66 3hzbB1 ALA 49 HA 0.01 0.27 1.10 -0.75 4.34 4.97 3hzbB1 ALA 49 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 3hzbB1 ILE 50 H 0.01 0.85 0.38 -0.55 8.25 8.94 3hzbB1 ILE 50 HA -0.19 0.19 0.99 -0.75 4.18 4.42 3hzbB1 ILE 50 HB 0.04 -0.08 0.21 -0.04 1.89 2.01 3hzbB1 ILE 50 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 3hzbB1 ILE 50 HG13 -0.01 -0.01 -0.06 -0.04 1.21 1.09 3hzbB1 ILE 50 HG23 -0.41 0.02 -0.12 -0.04 0.93 0.37 3hzbB1 ILE 50 HD13 -0.08 0.00 -0.17 -0.04 0.88 0.60 3hzbB1 LEU 51 H -0.40 0.61 0.33 -0.55 8.37 8.36 3hzbB1 LEU 51 HA 0.00 0.15 0.88 -0.75 4.35 4.63 3hzbB1 LEU 51 HB2 -1.04 -0.06 0.00 -0.04 1.64 0.51 3hzbB1 LEU 51 HB3 -0.10 0.03 0.01 -0.04 1.64 1.54 3hzbB1 LEU 51 HG -0.34 0.04 -0.12 -0.04 1.64 1.18 3hzbB1 LEU 51 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.42 3hzbB1 LEU 51 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 3hzbB1 TYR 52 H 0.37 0.45 0.37 -0.55 8.29 8.93 3hzbB1 TYR 52 HA 0.39 0.38 0.98 -0.75 4.56 5.56 3hzbB1 TYR 52 HB2 0.23 -0.09 0.07 -0.04 3.06 3.22 3hzbB1 TYR 52 HB3 0.20 0.19 -0.07 -0.04 2.98 3.26 3hzbB1 TYR 52 HD2 0.23 0.13 -0.35 -0.04 7.15 7.12 3hzbB1 TYR 52 HE2 0.08 -0.02 -0.11 -0.04 6.85 6.76 3hzbB1 GLN 53 H 0.33 0.56 0.18 -0.55 8.47 9.00 3hzbB1 GLN 53 HA 0.04 0.13 0.49 -0.75 4.36 4.27 3hzbB1 GLN 53 HB2 0.01 -0.13 0.23 -0.04 2.15 2.21 3hzbB1 GLN 53 HB3 -0.10 0.01 0.06 -0.04 2.02 1.94 3hzbB1 GLN 53 HG2 -0.55 0.06 -0.05 -0.04 2.40 1.82 3hzbB1 GLN 53 HG3 -0.31 -0.14 0.07 -0.04 2.39 1.97 3hzbB1 GLN 53 HE21 -1.36 0.44 0.04 -0.04 6.97 6.05 3hzbB1 GLN 53 HE22 -3.32 -0.13 -0.18 -0.04 7.69 4.03 3hzbB1 ASP 54 H 0.16 0.59 0.00 -0.55 8.40 8.61 3hzbB1 ASP 54 HA 0.03 0.23 0.93 -0.75 4.63 5.08 3hzbB1 ASP 54 HB2 0.04 -0.07 -0.23 -0.04 2.71 2.42 3hzbB1 ASP 54 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 3hzbB1 ASP 55 H -0.02 0.13 0.12 -0.55 8.40 8.08 3hzbB1 ASP 55 HA -0.09 0.15 0.34 -0.75 4.63 4.27 3hzbB1 ASP 55 HB2 -0.04 0.09 0.17 -0.04 2.71 2.89 3hzbB1 ASP 55 HB3 -0.07 0.05 0.07 -0.04 2.70 2.71 3hzbB1 ASN 56 H -0.41 0.00 0.23 -0.55 8.53 7.81 3hzbB1 ASN 56 HA -0.92 -0.02 0.34 -0.75 4.76 3.41 3hzbB1 ASN 56 HB2 -0.16 0.20 -0.12 -0.04 2.88 2.75 3hzbB1 ASN 56 HB3 -0.19 0.05 0.16 -0.04 2.79 2.77 3hzbB1 ASN 56 HD21 -0.08 0.01 -0.04 -0.04 7.03 6.88 3hzbB1 ASN 56 HD22 -0.09 0.09 -0.16 -0.04 7.74 7.54 3hzbB1 PHE 57 H -0.66 0.03 -0.30 -0.55 8.34 6.86 3hzbB1 PHE 57 HA -0.84 0.05 0.14 -0.75 4.62 3.22 3hzbB1 PHE 57 HB2 -0.36 0.15 -0.00 -0.04 3.15 2.89 3hzbB1 PHE 57 HB3 -1.34 0.01 0.01 -0.04 3.06 1.71 3hzbB1 PHE 57 HD2 -0.32 0.11 -0.24 -0.04 7.28 6.79 3hzbB1 PHE 57 HE2 -0.02 0.10 -0.17 -0.04 7.38 7.25 3hzbB1 PHE 57 HZ -0.03 -0.06 -0.29 -0.04 7.32 6.90 3hzbB1 GLY 58 H -0.03 0.23 -0.52 -0.55 8.43 7.56 3hzbB1 GLY 58 HA2 0.09 0.18 0.72 -0.51 4.01 4.50 3hzbB1 GLY 58 HA3 0.04 -0.00 0.19 -0.51 4.01 3.72 3hzbB1 GLY 59 H 0.09 0.10 0.12 -0.55 8.43 8.20 3hzbB1 GLY 59 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 3hzbB1 GLY 59 HA3 0.09 0.01 0.52 -0.51 4.01 4.12 3hzbB1 ALA 60 H 0.05 0.07 0.18 -0.55 8.40 8.15 3hzbB1 ALA 60 HA 0.14 0.07 0.43 -0.75 4.34 4.23 3hzbB1 ALA 60 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 3hzbB1 SER 61 H 0.22 0.16 0.23 -0.55 8.46 8.52 3hzbB1 SER 61 HA 0.19 0.42 0.98 -0.75 4.49 5.31 3hzbB1 SER 61 HB2 -0.05 -0.09 -0.01 -0.04 3.95 3.75 3hzbB1 SER 61 HB3 -0.40 -0.01 0.09 -0.04 3.93 3.57 3hzbB1 THR 62 H -0.49 0.49 0.33 -0.55 8.28 8.07 3hzbB1 THR 62 HA -0.18 0.10 0.56 -0.75 4.39 4.12 3hzbB1 THR 62 HB -0.45 0.07 -0.21 -0.04 4.32 3.69 3hzbB1 THR 62 HG23 -1.59 -0.01 -0.23 -0.04 1.22 -0.65 3hzbB1 VAL 63 H -0.18 0.18 0.17 -0.55 8.24 7.85 3hzbB1 VAL 63 HA -0.19 0.32 1.14 -0.75 4.13 4.65 3hzbB1 VAL 63 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 3hzbB1 VAL 63 HG13 -0.07 -0.00 -0.25 -0.04 0.97 0.61 3hzbB1 VAL 63 HG23 -0.09 0.00 -0.11 -0.04 0.95 0.71 3hzbB1 ILE 64 H -0.12 0.78 0.28 -0.55 8.25 8.64 3hzbB1 ILE 64 HA -0.09 0.14 0.89 -0.75 4.18 4.37 3hzbB1 ILE 64 HB -0.07 -0.04 0.19 -0.04 1.89 1.93 3hzbB1 ILE 64 HG12 -0.23 0.04 -0.18 -0.04 1.49 1.07 3hzbB1 ILE 64 HG13 -0.13 -0.01 -0.11 -0.04 1.21 0.92 3hzbB1 ILE 64 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3hzbB1 ILE 64 HD13 -0.21 0.04 -0.20 -0.04 0.88 0.47 3hzbB1 ASN 65 H -0.04 0.20 0.03 -0.55 8.53 8.17 3hzbB1 ASN 65 HA -0.01 0.25 1.01 -0.75 4.76 5.25 3hzbB1 ASN 65 HB2 -0.02 0.01 0.16 -0.04 2.88 2.99 3hzbB1 ASN 65 HB3 -0.03 -0.01 -0.05 -0.04 2.79 2.65 3hzbB1 ASN 65 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 3hzbB1 ASN 65 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.57 3hzbB1 SER 66 H -0.01 0.26 -0.06 -0.55 8.46 8.10 3hzbB1 SER 66 HA 0.00 0.15 0.52 -0.75 4.49 4.41 3hzbB1 SER 66 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 3hzbB1 SER 66 HB3 -0.00 0.10 -0.08 -0.04 3.93 3.91 3hzbB1 ASP 67 H 0.01 0.14 0.17 -0.55 8.40 8.16 3hzbB1 ASP 67 HA 0.07 0.14 0.49 -0.75 4.63 4.58 3hzbB1 ASP 67 HB2 0.03 -0.01 0.13 -0.04 2.71 2.81 3hzbB1 ASP 67 HB3 0.05 0.04 0.03 -0.04 2.70 2.77 3hzbB1 ASN 68 H 0.20 0.57 0.33 -0.55 8.53 9.08 3hzbB1 ASN 68 HA 0.06 0.15 0.90 -0.75 4.76 5.11 3hzbB1 ASN 68 HB2 0.02 0.12 0.02 -0.04 2.88 3.00 3hzbB1 ASN 68 HB3 0.05 -0.07 0.18 -0.04 2.79 2.90 3hzbB1 ASN 68 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 3hzbB1 ASN 68 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 3hzbB1 SER 69 H 0.01 0.23 0.09 -0.55 8.46 8.24 3hzbB1 SER 69 HA -0.79 0.06 0.56 -0.75 4.49 3.56 3hzbB1 SER 69 HB2 -0.35 -0.05 0.17 -0.04 3.95 3.69 3hzbB1 SER 69 HB3 -0.14 0.05 0.08 -0.04 3.93 3.88 3hzbB1 CYS 70 H -0.05 0.05 -0.34 -0.55 8.50 7.61 3hzbB1 CYS 70 HA -0.05 0.28 0.61 -0.75 4.58 4.66 3hzbB1 CYS 70 HB2 -0.09 -0.03 -0.40 -0.04 2.97 2.41 3hzbB1 CYS 70 HB3 -0.03 -0.04 0.07 -0.04 2.97 2.93 3hzbB1 LEU 71 H 0.03 0.65 0.18 -0.55 8.37 8.69 3hzbB1 LEU 71 HA 0.06 -0.05 0.37 -0.75 4.35 3.97 3hzbB1 LEU 71 HB2 0.11 0.05 -0.04 -0.04 1.64 1.71 3hzbB1 LEU 71 HB3 0.20 -0.11 -0.18 -0.04 1.64 1.51 3hzbB1 LEU 71 HG 0.06 0.11 -0.28 -0.04 1.64 1.49 3hzbB1 LEU 71 HD13 0.14 0.05 -0.29 -0.04 0.93 0.79 3hzbB1 LEU 71 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.71 3hzbB1 ASN 72 H 0.13 0.03 0.15 -0.55 8.53 8.29 3hzbB1 ASN 72 HA 0.05 0.24 0.51 -0.75 4.76 4.82 3hzbB1 ASN 72 HB2 0.07 -0.05 0.21 -0.04 2.88 3.07 3hzbB1 ASN 72 HB3 0.08 0.10 0.15 -0.04 2.79 3.08 3hzbB1 ASN 72 HD21 0.27 0.05 -0.00 -0.04 7.03 7.30 3hzbB1 ASN 72 HD22 0.12 0.08 0.04 -0.04 7.74 7.94 3hzbB1 THR 73 H 0.04 0.16 0.16 -0.55 8.28 8.09 3hzbB1 THR 73 HA 0.01 0.17 0.35 -0.75 4.39 4.17 3hzbB1 THR 73 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 3hzbB1 THR 73 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 3hzbB1 THR 74 H 0.04 -0.04 -0.29 -0.55 8.28 7.43 3hzbB1 THR 74 HA -0.17 0.17 0.46 -0.75 4.39 4.09 3hzbB1 THR 74 HB 0.05 -0.07 -0.03 -0.04 4.32 4.23 3hzbB1 THR 74 HG23 -0.51 0.01 -0.09 -0.04 1.22 0.60 3hzbB1 TRP 75 H 0.18 0.07 -0.33 -0.55 7.97 7.34 3hzbB1 TRP 75 HA 0.01 0.30 0.93 -0.75 4.62 5.10 3hzbB1 TRP 75 HB2 0.01 -0.12 -0.06 -0.04 3.23 3.02 3hzbB1 TRP 75 HB3 0.01 -0.02 -0.08 -0.04 3.23 3.10 3hzbB1 TRP 75 HD1 -0.00 -0.09 -0.16 -0.04 7.22 6.93 3hzbB1 TRP 75 HE1 -0.01 0.02 -0.17 -0.04 10.20 10.00 3hzbB1 TRP 75 HE3 0.02 -0.05 -0.18 -0.04 7.59 7.34 3hzbB1 TRP 75 HZ2 -0.02 0.06 -0.50 -0.04 7.44 6.94 3hzbB1 TRP 75 HZ3 0.03 -0.02 -0.67 -0.04 7.13 6.43 3hzbB1 TRP 75 HH2 -0.03 0.32 -0.46 -0.04 7.19 6.98 3hzbB1 ASN 76 H 0.12 0.62 -0.09 -0.55 8.53 8.62 3hzbB1 ASN 76 HA 0.11 0.04 0.46 -0.75 4.76 4.61 3hzbB1 ASN 76 HB2 0.07 0.16 -0.13 -0.04 2.88 2.94 3hzbB1 ASN 76 HB3 0.04 -0.02 -0.05 -0.04 2.79 2.72 3hzbB1 ASN 76 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.89 3hzbB1 ASN 76 HD22 0.02 -0.03 -0.15 -0.04 7.74 7.54 3hzbB1 ASP 77 H 0.08 0.51 0.10 -0.55 8.40 8.55 3hzbB1 ASP 77 HA 0.05 -0.10 -0.24 -0.75 4.63 3.59 3hzbB1 ASP 77 HB2 0.02 0.14 -0.14 -0.04 2.71 2.69 3hzbB1 ASP 77 HB3 0.02 0.12 0.14 -0.04 2.70 2.94 3hzbB1 LYS 78 H 0.10 0.08 -0.19 -0.55 8.42 7.86 3hzbB1 LYS 78 HA 0.00 0.18 0.81 -0.75 4.32 4.55 3hzbB1 LYS 78 HB2 -0.05 0.00 -0.23 -0.04 1.87 1.55 3hzbB1 LYS 78 HB3 -0.16 -0.08 0.03 -0.04 1.79 1.55 3hzbB1 LYS 78 HG2 -0.04 0.31 -0.71 -0.04 1.46 0.98 3hzbB1 LYS 78 HG3 -0.15 0.07 -0.26 -0.04 1.46 1.08 3hzbB1 LYS 78 HD2 -0.10 -0.12 0.02 -0.04 1.69 1.45 3hzbB1 LYS 78 HD3 -0.04 0.13 0.10 -0.04 1.68 1.83 3hzbB1 LYS 78 HE2 -0.04 0.09 -0.06 -0.04 2.99 2.94 3hzbB1 LYS 78 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 3hzbB1 VAL 79 H 0.16 -0.04 0.13 -0.55 8.24 7.94 3hzbB1 VAL 79 HA 0.29 0.24 0.56 -0.75 4.13 4.46 3hzbB1 VAL 79 HB 0.15 -0.11 0.13 -0.04 2.12 2.25 3hzbB1 VAL 79 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.97 3hzbB1 VAL 79 HG23 0.33 0.04 -0.01 -0.04 0.95 1.27 3hzbB1 SER 80 H 0.20 0.56 0.29 -0.55 8.46 8.95 3hzbB1 SER 80 HA 0.07 0.08 0.92 -0.75 4.49 4.81 3hzbB1 SER 80 HB2 0.08 0.15 -0.43 -0.04 3.95 3.70 3hzbB1 SER 80 HB3 0.03 -0.25 -0.11 -0.04 3.93 3.55 3hzbB1 SER 81 H 0.22 0.36 0.22 -0.55 8.46 8.71 3hzbB1 SER 81 HA 0.14 0.16 0.46 -0.75 4.49 4.49 3hzbB1 SER 81 HB2 -0.14 0.08 0.19 -0.04 3.95 4.05 3hzbB1 SER 81 HB3 -0.15 -0.19 0.18 -0.04 3.93 3.72 3hzbB1 ILE 82 H 0.39 0.72 0.35 -0.55 8.25 9.17 3hzbB1 ILE 82 HA 0.40 0.31 0.99 -0.75 4.18 5.13 3hzbB1 ILE 82 HB 0.12 -0.02 -0.04 -0.04 1.89 1.91 3hzbB1 ILE 82 HG12 0.13 0.04 -0.11 -0.04 1.49 1.51 3hzbB1 ILE 82 HG13 0.16 -0.15 -0.72 -0.04 1.21 0.46 3hzbB1 ILE 82 HG23 0.06 0.01 -0.22 -0.04 0.93 0.74 3hzbB1 ILE 82 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 3hzbB1 ARG 83 H 0.24 0.60 0.34 -0.55 8.46 9.08 3hzbB1 ARG 83 HA 0.15 0.18 1.08 -0.75 4.34 4.99 3hzbB1 ARG 83 HB2 0.17 -0.00 0.12 -0.04 1.90 2.14 3hzbB1 ARG 83 HB3 -0.03 0.05 -0.01 -0.04 1.80 1.77 3hzbB1 ARG 83 HG2 -0.60 -0.05 0.01 -0.04 1.67 0.99 3hzbB1 ARG 83 HG3 -0.28 -0.07 -0.37 -0.04 1.67 0.92 3hzbB1 ARG 83 HD2 -1.37 -0.01 -0.10 -0.04 3.22 1.71 3hzbB1 ARG 83 HD3 -0.11 0.03 -0.08 -0.04 3.22 3.02 3hzbB1 VAL 84 H 0.15 0.78 0.37 -0.55 8.24 9.00 3hzbB1 VAL 84 HA 0.06 0.26 1.04 -0.75 4.13 4.74 3hzbB1 VAL 84 HB 0.15 0.07 0.15 -0.04 2.12 2.44 3hzbB1 VAL 84 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 3hzbB1 VAL 84 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 3hzbB1 ILE 85 H 0.06 0.63 0.32 -0.55 8.25 8.71 3hzbB1 ILE 85 HA 0.07 0.10 0.91 -0.75 4.18 4.50 3hzbB1 ILE 85 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 3hzbB1 ILE 85 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 3hzbB1 ILE 85 HG13 0.01 0.18 -0.33 -0.04 1.21 1.03 3hzbB1 ILE 85 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.61 3hzbB1 ILE 85 HD13 -0.00 -0.02 -0.10 -0.04 0.88 0.71 3hzbB1 ALA 86 H 0.04 0.07 0.16 -0.55 8.40 8.13 3hzbB1 ALA 86 HA -0.05 0.14 0.60 -0.75 4.34 4.28 3hzbB1 ALA 86 HB3 -0.04 0.01 0.13 -0.04 1.41 1.46 3hzbB1 ASN 87 H -0.23 0.79 0.07 -0.55 8.53 8.61 3hzbB1 ASN 87 HA -0.05 0.21 0.58 -0.75 4.76 4.74 3hzbB1 ASN 87 HB2 -0.04 0.02 -0.58 -0.04 2.88 2.25 3hzbB1 ASN 87 HB3 -0.09 -0.12 -0.38 -0.04 2.79 2.15 3hzbB1 ASN 87 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.94 3hzbB1 ASN 87 HD22 -0.03 0.15 0.00 -0.04 7.74 7.82