============================================================================= 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 5.771 25.863 15.158 -99.200 -91.000 TYR 16 0.840 8.217 14.870 6.275 -99.200 -91.000 PHE 20 1.000 10.740 29.304 3.715 -99.200 -91.000 PHE 25 1.000 21.654 30.728 0.753 -99.200 -91.000 PHE 34 1.000 12.591 22.115 21.441 -99.200 -91.000 PHE 37 1.000 22.158 29.827 23.619 -99.200 -91.000 TYR 51 0.840 24.981 27.657 16.208 -99.200 -91.000 HIS 53 0.900 23.262 32.152 15.295 -99.200 -91.000 PHE 58 1.000 11.645 26.340 13.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsbD1 ASN 5 HA 0.00 -0.06 0.25 -0.75 4.76 4.20 3hsbD1 ASN 5 HB2 0.00 0.07 0.07 -0.04 2.88 2.98 3hsbD1 ASN 5 HB3 0.01 0.04 0.08 -0.04 2.79 2.89 3hsbD1 ASN 5 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 3hsbD1 ASN 5 HD22 -0.00 0.09 0.02 -0.04 7.74 7.81 3hsbD1 ILE 6 H -0.00 0.16 0.11 -0.55 8.25 7.97 3hsbD1 ILE 6 HA 0.02 0.10 0.34 -0.75 4.18 3.89 3hsbD1 ILE 6 HB -0.02 -0.02 0.11 -0.04 1.89 1.92 3hsbD1 ILE 6 HG12 0.00 0.02 0.06 -0.04 1.49 1.54 3hsbD1 ILE 6 HG13 -0.01 0.03 0.08 -0.04 1.21 1.27 3hsbD1 ILE 6 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.76 3hsbD1 ILE 6 HD13 0.00 0.01 0.00 -0.04 0.88 0.86 3hsbD1 GLN 7 H -0.03 0.09 -0.09 -0.55 8.47 7.90 3hsbD1 GLN 7 HA -0.09 0.10 0.39 -0.75 4.36 4.00 3hsbD1 GLN 7 HB2 -0.05 0.05 0.07 -0.04 2.15 2.17 3hsbD1 GLN 7 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.96 3hsbD1 GLN 7 HG2 -0.16 -0.00 -0.32 -0.04 2.40 1.87 3hsbD1 GLN 7 HG3 -0.09 0.02 -0.02 -0.04 2.39 2.25 3hsbD1 GLN 7 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.95 3hsbD1 GLN 7 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 3hsbD1 ASP 8 H -0.03 0.15 -0.23 -0.55 8.40 7.74 3hsbD1 ASP 8 HA -0.25 0.05 0.31 -0.75 4.63 3.99 3hsbD1 ASP 8 HB2 0.05 0.13 0.04 -0.04 2.71 2.89 3hsbD1 ASP 8 HB3 0.16 0.01 -0.03 -0.04 2.70 2.79 3hsbD1 GLN 9 H 0.01 0.40 -0.18 -0.55 8.47 8.15 3hsbD1 GLN 9 HA 0.02 0.04 0.46 -0.75 4.36 4.12 3hsbD1 GLN 9 HB2 0.03 0.05 0.17 -0.04 2.15 2.37 3hsbD1 GLN 9 HB3 0.02 -0.00 0.00 -0.04 2.02 2.00 3hsbD1 GLN 9 HG2 0.02 -0.03 0.05 -0.04 2.40 2.39 3hsbD1 GLN 9 HG3 0.02 0.17 0.04 -0.04 2.39 2.58 3hsbD1 GLN 9 HE21 0.01 0.24 -0.03 -0.04 6.97 7.15 3hsbD1 GLN 9 HE22 0.01 0.13 -0.16 -0.04 7.69 7.63 3hsbD1 PHE 10 H 0.11 0.56 -0.10 -0.55 8.34 8.36 3hsbD1 PHE 10 HA -0.09 -0.00 0.33 -0.75 4.62 4.10 3hsbD1 PHE 10 HB2 -0.09 0.03 0.12 -0.04 3.15 3.17 3hsbD1 PHE 10 HB3 -0.18 0.10 0.21 -0.04 3.06 3.15 3hsbD1 PHE 10 HD2 -0.23 0.00 -0.12 -0.04 7.28 6.89 3hsbD1 PHE 10 HE2 -0.17 -0.02 -0.05 -0.04 7.38 7.10 3hsbD1 PHE 10 HZ 0.04 0.05 -0.10 -0.04 7.32 7.27 3hsbD1 LEU 11 H -0.13 0.55 -0.08 -0.55 8.37 8.17 3hsbD1 LEU 11 HA -0.34 0.01 0.43 -0.75 4.35 3.70 3hsbD1 LEU 11 HB2 -1.05 0.06 0.08 -0.04 1.64 0.69 3hsbD1 LEU 11 HB3 -0.94 -0.04 -0.07 -0.04 1.64 0.55 3hsbD1 LEU 11 HG -0.38 0.08 0.02 -0.04 1.64 1.32 3hsbD1 LEU 11 HD13 -0.49 -0.01 -0.10 -0.04 0.93 0.29 3hsbD1 LEU 11 HD23 -0.88 -0.01 -0.07 -0.04 0.89 -0.12 3hsbD1 ASN 12 H -0.05 0.59 -0.04 -0.55 8.53 8.48 3hsbD1 ASN 12 HA 0.19 -0.01 0.66 -0.75 4.76 4.84 3hsbD1 ASN 12 HB2 0.18 0.16 0.21 -0.04 2.88 3.40 3hsbD1 ASN 12 HB3 0.03 0.07 0.16 -0.04 2.79 3.02 3hsbD1 ASN 12 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3hsbD1 ASN 12 HD22 0.01 0.04 -0.09 -0.04 7.74 7.67 3hsbD1 GLN 13 H -0.09 0.78 -0.02 -0.55 8.47 8.58 3hsbD1 GLN 13 HA -0.07 0.00 0.51 -0.75 4.36 4.04 3hsbD1 GLN 13 HB2 -0.21 0.16 0.16 -0.04 2.15 2.22 3hsbD1 GLN 13 HB3 -0.16 -0.10 -0.03 -0.04 2.02 1.69 3hsbD1 GLN 13 HG2 -0.05 0.03 0.08 -0.04 2.40 2.42 3hsbD1 GLN 13 HG3 -0.06 0.18 0.07 -0.04 2.39 2.54 3hsbD1 GLN 13 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3hsbD1 GLN 13 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 3hsbD1 ILE 14 H -0.32 0.56 -0.05 -0.55 8.25 7.89 3hsbD1 ILE 14 HA -0.19 0.02 0.47 -0.75 4.18 3.73 3hsbD1 ILE 14 HB -0.19 -0.01 0.08 -0.04 1.89 1.73 3hsbD1 ILE 14 HG12 -0.45 0.10 0.08 -0.04 1.49 1.19 3hsbD1 ILE 14 HG13 -0.20 0.07 -0.01 -0.04 1.21 1.03 3hsbD1 ILE 14 HG23 -0.57 0.02 -0.01 -0.04 0.93 0.33 3hsbD1 ILE 14 HD13 -0.16 -0.03 -0.09 -0.04 0.88 0.56 3hsbD1 ARG 15 H -0.09 0.36 -0.39 -0.55 8.46 7.79 3hsbD1 ARG 15 HA -0.05 0.14 0.58 -0.75 4.34 4.26 3hsbD1 ARG 15 HB2 0.05 0.19 0.17 -0.04 1.90 2.27 3hsbD1 ARG 15 HB3 0.03 0.01 0.24 -0.04 1.80 2.03 3hsbD1 ARG 15 HG2 -0.00 0.24 -0.01 -0.04 1.67 1.86 3hsbD1 ARG 15 HG3 0.07 -0.17 -0.29 -0.04 1.67 1.24 3hsbD1 ARG 15 HD2 -0.01 0.01 -0.29 -0.04 3.22 2.89 3hsbD1 ARG 15 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.07 3hsbD1 LYS 16 H -0.03 0.67 0.17 -0.55 8.42 8.68 3hsbD1 LYS 16 HA -0.03 0.02 0.51 -0.75 4.32 4.07 3hsbD1 LYS 16 HB2 -0.03 0.15 0.13 -0.04 1.87 2.08 3hsbD1 LYS 16 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.76 3hsbD1 LYS 16 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 3hsbD1 LYS 16 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.44 3hsbD1 LYS 16 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 3hsbD1 LYS 16 HD3 0.00 0.10 0.12 -0.04 1.68 1.86 3hsbD1 LYS 16 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 3hsbD1 LYS 16 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 3hsbD1 GLU 17 H -0.07 0.14 -0.79 -0.55 8.60 7.34 3hsbD1 GLU 17 HA -0.04 0.16 0.87 -0.75 4.29 4.53 3hsbD1 GLU 17 HB2 -0.07 0.04 0.03 -0.04 2.09 2.05 3hsbD1 GLU 17 HB3 -0.04 -0.07 0.12 -0.04 1.99 1.95 3hsbD1 GLU 17 HG2 -0.06 0.11 -0.15 -0.04 2.34 2.20 3hsbD1 GLU 17 HG3 -0.05 -0.09 -0.03 -0.04 2.34 2.13 3hsbD1 ASN 18 H -0.08 0.33 -0.06 -0.55 8.53 8.18 3hsbD1 ASN 18 HA -0.13 0.11 0.42 -0.75 4.76 4.41 3hsbD1 ASN 18 HB2 -0.08 0.07 -0.02 -0.04 2.88 2.81 3hsbD1 ASN 18 HB3 -0.15 -0.09 0.18 -0.04 2.79 2.69 3hsbD1 ASN 18 HD21 -0.04 -0.01 -0.11 -0.04 7.03 6.84 3hsbD1 ASN 18 HD22 -0.04 0.01 -0.21 -0.04 7.74 7.46 3hsbD1 THR 19 H -0.10 0.14 -0.27 -0.55 8.28 7.51 3hsbD1 THR 19 HA -0.02 -0.02 0.53 -0.75 4.39 4.12 3hsbD1 THR 19 HB -0.10 -0.04 0.10 -0.04 4.32 4.23 3hsbD1 THR 19 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 3hsbD1 TYR 20 H 0.20 0.05 0.27 -0.55 8.29 8.26 3hsbD1 TYR 20 HA 0.01 0.28 0.79 -0.75 4.56 4.88 3hsbD1 TYR 20 HB2 0.00 -0.07 0.19 -0.04 3.06 3.14 3hsbD1 TYR 20 HB3 0.00 -0.00 0.03 -0.04 2.98 2.97 3hsbD1 TYR 20 HD2 -0.00 -0.04 0.07 -0.04 7.15 7.14 3hsbD1 TYR 20 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.79 3hsbD1 VAL 21 H 0.13 0.55 0.44 -0.55 8.24 8.81 3hsbD1 VAL 21 HA 0.13 0.18 0.89 -0.75 4.13 4.57 3hsbD1 VAL 21 HB 0.07 0.07 -0.31 -0.04 2.12 1.91 3hsbD1 VAL 21 HG13 0.17 0.01 -0.20 -0.04 0.97 0.91 3hsbD1 VAL 21 HG23 0.26 -0.01 -0.22 -0.04 0.95 0.94 3hsbD1 THR 22 H 0.08 0.59 0.28 -0.55 8.28 8.68 3hsbD1 THR 22 HA -0.10 0.24 0.99 -0.75 4.39 4.77 3hsbD1 THR 22 HB -0.10 -0.01 0.18 -0.04 4.32 4.36 3hsbD1 THR 22 HG23 -0.82 -0.00 -0.15 -0.04 1.22 0.20 3hsbD1 VAL 23 H -0.18 0.80 0.24 -0.55 8.24 8.56 3hsbD1 VAL 23 HA -0.23 0.26 0.97 -0.75 4.13 4.37 3hsbD1 VAL 23 HB -0.10 -0.07 0.08 -0.04 2.12 1.99 3hsbD1 VAL 23 HG13 -0.36 -0.00 -0.22 -0.04 0.97 0.35 3hsbD1 VAL 23 HG23 0.07 -0.00 -0.25 -0.04 0.95 0.73 3hsbD1 PHE 24 H 0.04 0.56 0.28 -0.55 8.34 8.67 3hsbD1 PHE 24 HA -0.02 0.18 0.84 -0.75 4.62 4.87 3hsbD1 PHE 24 HB2 -0.06 -0.08 0.14 -0.04 3.15 3.11 3hsbD1 PHE 24 HB3 -0.04 0.09 0.04 -0.04 3.06 3.11 3hsbD1 PHE 24 HD2 -0.01 0.10 -0.07 -0.04 7.28 7.26 3hsbD1 PHE 24 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 3hsbD1 PHE 24 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 3hsbD1 LEU 25 H 0.12 0.69 0.22 -0.55 8.37 8.85 3hsbD1 LEU 25 HA 0.01 0.13 0.92 -0.75 4.35 4.64 3hsbD1 LEU 25 HB2 0.09 -0.05 0.03 -0.04 1.64 1.67 3hsbD1 LEU 25 HB3 0.06 0.02 0.15 -0.04 1.64 1.83 3hsbD1 LEU 25 HG 0.03 0.10 -0.23 -0.04 1.64 1.50 3hsbD1 LEU 25 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.84 3hsbD1 LEU 25 HD23 -0.01 -0.01 -0.26 -0.04 0.89 0.57 3hsbD1 LEU 26 H 0.02 0.58 0.23 -0.55 8.37 8.66 3hsbD1 LEU 26 HA -0.01 0.07 0.09 -0.75 4.35 3.75 3hsbD1 LEU 26 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 3hsbD1 LEU 26 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3hsbD1 LEU 26 HG 0.03 0.07 -0.26 -0.04 1.64 1.44 3hsbD1 LEU 26 HD13 0.05 -0.00 0.03 -0.04 0.93 0.97 3hsbD1 LEU 26 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 3hsbD1 ASN 27 H -0.05 0.01 -0.47 -0.55 8.53 7.47 3hsbD1 ASN 27 HA -0.16 0.24 0.79 -0.75 4.76 4.88 3hsbD1 ASN 27 HB2 -0.39 0.03 0.16 -0.04 2.88 2.64 3hsbD1 ASN 27 HB3 -0.11 0.02 0.02 -0.04 2.79 2.69 3hsbD1 ASN 27 HD21 0.36 0.01 -0.02 -0.04 7.03 7.34 3hsbD1 ASN 27 HD22 0.08 0.03 0.00 -0.04 7.74 7.82 3hsbD1 GLY 28 H -0.07 0.57 -0.25 -0.55 8.43 8.13 3hsbD1 GLY 28 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 3hsbD1 GLY 28 HA3 -0.12 0.11 0.46 -0.51 4.01 3.95 3hsbD1 PHE 29 H -0.36 0.05 -0.49 -0.55 8.34 6.98 3hsbD1 PHE 29 HA 0.04 0.09 0.51 -0.75 4.62 4.51 3hsbD1 PHE 29 HB2 0.02 -0.08 -0.03 -0.04 3.15 3.02 3hsbD1 PHE 29 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 3hsbD1 PHE 29 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 3hsbD1 PHE 29 HE2 0.02 -0.01 0.00 -0.04 7.38 7.36 3hsbD1 PHE 29 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 3hsbD1 GLN 30 H 0.15 0.20 0.23 -0.55 8.47 8.50 3hsbD1 GLN 30 HA -0.08 0.24 0.86 -0.75 4.36 4.63 3hsbD1 GLN 30 HB2 0.06 0.11 -0.10 -0.04 2.15 2.18 3hsbD1 GLN 30 HB3 0.01 -0.05 0.08 -0.04 2.02 2.03 3hsbD1 GLN 30 HG2 -0.23 -0.00 -0.19 -0.04 2.40 1.94 3hsbD1 GLN 30 HG3 -0.78 -0.00 -0.09 -0.04 2.39 1.48 3hsbD1 GLN 30 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 3hsbD1 GLN 30 HE22 -0.08 -0.03 -0.13 -0.04 7.69 7.41 3hsbD1 LEU 31 H -0.16 0.58 0.34 -0.55 8.37 8.58 3hsbD1 LEU 31 HA -0.04 0.13 0.59 -0.75 4.35 4.28 3hsbD1 LEU 31 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.53 3hsbD1 LEU 31 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3hsbD1 LEU 31 HG -0.01 0.12 -0.01 -0.04 1.64 1.70 3hsbD1 LEU 31 HD13 0.00 -0.04 -0.31 -0.04 0.93 0.55 3hsbD1 LEU 31 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3hsbD1 ARG 32 H -0.01 0.25 0.19 -0.55 8.46 8.33 3hsbD1 ARG 32 HA -0.00 0.33 1.05 -0.75 4.34 4.97 3hsbD1 ARG 32 HB2 -0.04 -0.05 -0.03 -0.04 1.90 1.75 3hsbD1 ARG 32 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 3hsbD1 ARG 32 HG2 0.10 0.14 0.15 -0.04 1.67 2.01 3hsbD1 ARG 32 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 3hsbD1 ARG 32 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3hsbD1 ARG 32 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 3hsbD1 GLY 33 H 0.11 0.59 0.40 -0.55 8.43 8.99 3hsbD1 GLY 33 HA2 0.18 -0.03 0.40 -0.51 4.01 4.04 3hsbD1 GLY 33 HA3 0.06 0.16 0.64 -0.51 4.01 4.36 3hsbD1 GLN 34 H -0.04 0.59 0.37 -0.55 8.47 8.84 3hsbD1 GLN 34 HA -0.13 0.32 1.05 -0.75 4.36 4.84 3hsbD1 GLN 34 HB2 -0.15 -0.08 0.05 -0.04 2.15 1.93 3hsbD1 GLN 34 HB3 -0.18 0.11 -0.04 -0.04 2.02 1.87 3hsbD1 GLN 34 HG2 -0.65 0.27 -0.32 -0.04 2.40 1.67 3hsbD1 GLN 34 HG3 -0.78 -0.20 -0.27 -0.04 2.39 1.09 3hsbD1 GLN 34 HE21 -0.19 -0.10 0.04 -0.04 6.97 6.67 3hsbD1 GLN 34 HE22 -0.44 0.66 0.13 -0.04 7.69 8.00 3hsbD1 VAL 35 H -0.06 0.30 0.11 -0.55 8.24 8.04 3hsbD1 VAL 35 HA 0.03 0.09 0.51 -0.75 4.13 4.01 3hsbD1 VAL 35 HB -0.04 0.05 0.05 -0.04 2.12 2.14 3hsbD1 VAL 35 HG13 0.08 0.01 -0.13 -0.04 0.97 0.90 3hsbD1 VAL 35 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.82 3hsbD1 LYS 36 H 0.02 0.61 0.41 -0.55 8.42 8.90 3hsbD1 LYS 36 HA -0.01 0.20 0.88 -0.75 4.32 4.63 3hsbD1 LYS 36 HB2 0.00 -0.01 -0.05 -0.04 1.87 1.77 3hsbD1 LYS 36 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 3hsbD1 LYS 36 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 3hsbD1 LYS 36 HG3 -0.01 -0.04 -0.12 -0.04 1.46 1.25 3hsbD1 LYS 36 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 3hsbD1 LYS 36 HD3 -0.03 0.12 -0.06 -0.04 1.68 1.67 3hsbD1 LYS 36 HE2 -0.05 0.01 -0.18 -0.04 2.99 2.72 3hsbD1 LYS 36 HE3 -0.03 -0.06 -0.09 -0.04 2.99 2.77 3hsbD1 GLY 37 H 0.08 0.23 0.10 -0.55 8.43 8.29 3hsbD1 GLY 37 HA2 -0.03 0.07 0.40 -0.51 4.01 3.95 3hsbD1 GLY 37 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 3hsbD1 PHE 38 H -0.38 0.35 0.21 -0.55 8.34 7.98 3hsbD1 PHE 38 HA 0.01 0.04 0.59 -0.75 4.62 4.50 3hsbD1 PHE 38 HB2 0.01 0.19 0.24 -0.04 3.15 3.55 3hsbD1 PHE 38 HB3 -0.01 0.02 -0.10 -0.04 3.06 2.93 3hsbD1 PHE 38 HD2 -0.03 0.07 -0.25 -0.04 7.28 7.04 3hsbD1 PHE 38 HE2 -0.04 0.01 -0.17 -0.04 7.38 7.14 3hsbD1 PHE 38 HZ -0.03 0.06 0.01 -0.04 7.32 7.33 3hsbD1 ASP 39 H 0.15 0.34 0.20 -0.55 8.40 8.54 3hsbD1 ASP 39 HA -0.02 0.20 0.36 -0.75 4.63 4.42 3hsbD1 ASP 39 HB2 0.04 -0.06 0.23 -0.04 2.71 2.88 3hsbD1 ASP 39 HB3 -0.01 0.12 0.10 -0.04 2.70 2.88 3hsbD1 ASN 40 H -0.00 0.16 0.15 -0.55 8.53 8.28 3hsbD1 ASN 40 HA -0.08 0.15 0.47 -0.75 4.76 4.54 3hsbD1 ASN 40 HB2 -0.34 -0.03 0.11 -0.04 2.88 2.58 3hsbD1 ASN 40 HB3 -0.67 0.05 0.01 -0.04 2.79 2.14 3hsbD1 ASN 40 HD21 -0.04 0.03 0.02 -0.04 7.03 7.01 3hsbD1 ASN 40 HD22 -0.07 0.01 0.03 -0.04 7.74 7.67 3hsbD1 PHE 41 H 0.12 -0.01 -0.13 -0.55 8.34 7.76 3hsbD1 PHE 41 HA 0.13 0.23 0.93 -0.75 4.62 5.16 3hsbD1 PHE 41 HB2 0.16 0.00 0.01 -0.04 3.15 3.28 3hsbD1 PHE 41 HB3 0.24 -0.02 0.08 -0.04 3.06 3.33 3hsbD1 PHE 41 HD2 0.10 -0.02 0.01 -0.04 7.28 7.33 3hsbD1 PHE 41 HE2 0.05 0.02 -0.02 -0.04 7.38 7.40 3hsbD1 PHE 41 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 3hsbD1 THR 42 H 0.17 0.11 -0.03 -0.55 8.28 7.97 3hsbD1 THR 42 HA 0.09 0.21 1.01 -0.75 4.39 4.95 3hsbD1 THR 42 HB -0.07 0.11 -0.07 -0.04 4.32 4.25 3hsbD1 THR 42 HG23 -0.01 -0.03 -0.32 -0.04 1.22 0.82 3hsbD1 VAL 43 H 0.06 0.60 0.27 -0.55 8.24 8.62 3hsbD1 VAL 43 HA 0.19 0.17 0.88 -0.75 4.13 4.61 3hsbD1 VAL 43 HB 0.18 -0.03 0.04 -0.04 2.12 2.27 3hsbD1 VAL 43 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 3hsbD1 VAL 43 HG23 0.22 -0.01 -0.21 -0.04 0.95 0.91 3hsbD1 LEU 44 H 0.10 0.87 0.25 -0.55 8.37 9.04 3hsbD1 LEU 44 HA 0.02 0.17 1.00 -0.75 4.35 4.78 3hsbD1 LEU 44 HB2 0.01 -0.05 -0.05 -0.04 1.64 1.52 3hsbD1 LEU 44 HB3 0.03 -0.04 0.11 -0.04 1.64 1.69 3hsbD1 LEU 44 HG 0.01 0.02 -0.26 -0.04 1.64 1.36 3hsbD1 LEU 44 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 3hsbD1 LEU 44 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 3hsbD1 LEU 45 H 0.02 0.74 0.34 -0.55 8.37 8.93 3hsbD1 LEU 45 HA 0.04 0.16 0.89 -0.75 4.35 4.69 3hsbD1 LEU 45 HB2 0.06 -0.04 -0.15 -0.04 1.64 1.47 3hsbD1 LEU 45 HB3 0.03 -0.01 -0.07 -0.04 1.64 1.55 3hsbD1 LEU 45 HG 0.03 0.05 -0.29 -0.04 1.64 1.39 3hsbD1 LEU 45 HD13 0.09 0.01 -0.43 -0.04 0.93 0.56 3hsbD1 LEU 45 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.48 3hsbD1 GLU 46 H -0.00 0.93 0.33 -0.55 8.60 9.31 3hsbD1 GLU 46 HA 0.01 0.35 0.81 -0.75 4.29 4.70 3hsbD1 GLU 46 HB2 -0.01 -0.00 -0.12 -0.04 2.09 1.92 3hsbD1 GLU 46 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 3hsbD1 GLU 46 HG2 0.00 -0.17 -0.38 -0.04 2.34 1.75 3hsbD1 GLU 46 HG3 0.00 0.04 -0.53 -0.04 2.34 1.81 3hsbD1 SER 47 H 0.01 0.72 0.13 -0.55 8.46 8.78 3hsbD1 SER 47 HA 0.05 0.10 1.07 -0.75 4.49 4.97 3hsbD1 SER 47 HB2 0.01 -0.02 0.14 -0.04 3.95 4.05 3hsbD1 SER 47 HB3 0.03 0.07 0.18 -0.04 3.93 4.16 3hsbD1 GLU 48 H 0.07 0.16 0.10 -0.55 8.60 8.39 3hsbD1 GLU 48 HA 0.04 0.02 0.36 -0.75 4.29 3.96 3hsbD1 GLU 48 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 3hsbD1 GLU 48 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 3hsbD1 GLU 48 HG2 0.02 -0.05 -0.27 -0.04 2.34 1.99 3hsbD1 GLU 48 HG3 0.01 0.17 -0.02 -0.04 2.34 2.46 3hsbD1 GLY 49 H 0.02 0.07 -0.17 -0.55 8.43 7.80 3hsbD1 GLY 49 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 3hsbD1 GLY 49 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 3hsbD1 LYS 50 H 0.01 0.64 -0.42 -0.55 8.42 8.09 3hsbD1 LYS 50 HA 0.00 0.15 1.02 -0.75 4.32 4.73 3hsbD1 LYS 50 HB2 -0.00 0.06 -0.04 -0.04 1.87 1.85 3hsbD1 LYS 50 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 3hsbD1 LYS 50 HG2 0.00 0.07 0.05 -0.04 1.46 1.55 3hsbD1 LYS 50 HG3 0.01 0.39 0.22 -0.04 1.46 2.03 3hsbD1 LYS 50 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3hsbD1 LYS 50 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 3hsbD1 LYS 50 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3hsbD1 LYS 50 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 3hsbD1 GLN 51 H -0.00 0.12 0.18 -0.55 8.47 8.21 3hsbD1 GLN 51 HA -0.00 0.21 0.59 -0.75 4.36 4.41 3hsbD1 GLN 51 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 3hsbD1 GLN 51 HB3 -0.01 -0.03 -0.12 -0.04 2.02 1.82 3hsbD1 GLN 51 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.33 3hsbD1 GLN 51 HG3 -0.00 0.00 0.03 -0.04 2.39 2.38 3hsbD1 GLN 51 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 3hsbD1 GLN 51 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 3hsbD1 GLN 52 H 0.00 0.75 0.36 -0.55 8.47 9.03 3hsbD1 GLN 52 HA -0.01 0.11 0.58 -0.75 4.36 4.28 3hsbD1 GLN 52 HB2 0.00 -0.08 0.07 -0.04 2.15 2.10 3hsbD1 GLN 52 HB3 -0.01 0.00 0.01 -0.04 2.02 1.99 3hsbD1 GLN 52 HG2 -0.00 0.26 -0.46 -0.04 2.40 2.16 3hsbD1 GLN 52 HG3 0.00 -0.01 -0.17 -0.04 2.39 2.17 3hsbD1 GLN 52 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3hsbD1 GLN 52 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 3hsbD1 LEU 53 H -0.04 0.17 0.04 -0.55 8.37 8.00 3hsbD1 LEU 53 HA -0.04 0.19 0.95 -0.75 4.35 4.70 3hsbD1 LEU 53 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.59 3hsbD1 LEU 53 HB3 -0.11 -0.00 0.09 -0.04 1.64 1.57 3hsbD1 LEU 53 HG -0.19 0.01 -0.25 -0.04 1.64 1.16 3hsbD1 LEU 53 HD13 -0.03 0.03 -0.16 -0.04 0.93 0.73 3hsbD1 LEU 53 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 3hsbD1 ILE 54 H -0.04 0.71 0.26 -0.55 8.25 8.63 3hsbD1 ILE 54 HA -0.06 0.14 0.72 -0.75 4.18 4.23 3hsbD1 ILE 54 HB 0.03 -0.07 0.00 -0.04 1.89 1.81 3hsbD1 ILE 54 HG12 -0.00 0.02 -0.24 -0.04 1.49 1.22 3hsbD1 ILE 54 HG13 0.01 0.07 -0.24 -0.04 1.21 1.00 3hsbD1 ILE 54 HG23 -0.01 0.04 -0.20 -0.04 0.93 0.72 3hsbD1 ILE 54 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 3hsbD1 TYR 55 H -0.04 0.16 0.11 -0.55 8.29 7.97 3hsbD1 TYR 55 HA -0.06 0.22 0.95 -0.75 4.56 4.91 3hsbD1 TYR 55 HB2 -0.53 -0.02 0.16 -0.04 3.06 2.63 3hsbD1 TYR 55 HB3 -1.07 -0.09 0.07 -0.04 2.98 1.85 3hsbD1 TYR 55 HD2 0.02 0.09 0.04 -0.04 7.15 7.26 3hsbD1 TYR 55 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 3hsbD1 LYS 56 H 0.14 0.65 0.17 -0.55 8.42 8.83 3hsbD1 LYS 56 HA 0.07 0.05 0.30 -0.75 4.32 3.99 3hsbD1 LYS 56 HB2 0.14 0.02 0.04 -0.04 1.87 2.03 3hsbD1 LYS 56 HB3 0.10 0.04 -0.05 -0.04 1.79 1.84 3hsbD1 LYS 56 HG2 0.15 -0.01 -0.15 -0.04 1.46 1.40 3hsbD1 LYS 56 HG3 0.13 -0.09 -0.40 -0.04 1.46 1.06 3hsbD1 LYS 56 HD2 0.05 0.14 -0.23 -0.04 1.69 1.61 3hsbD1 LYS 56 HD3 0.05 -0.03 -0.08 -0.04 1.68 1.58 3hsbD1 LYS 56 HE2 0.05 -0.08 -0.15 -0.04 2.99 2.77 3hsbD1 LYS 56 HE3 0.13 0.09 -0.19 -0.04 2.99 2.98 3hsbD1 HIS 57 H -0.01 0.09 -0.19 -0.55 8.41 7.75 3hsbD1 HIS 57 HA 0.07 0.13 0.32 -0.75 4.63 4.39 3hsbD1 HIS 57 HB2 0.03 0.04 0.08 -0.04 3.26 3.37 3hsbD1 HIS 57 HB3 0.08 -0.01 0.09 -0.04 3.20 3.32 3hsbD1 HIS 57 HD2 -0.07 0.01 0.04 -0.04 6.97 6.91 3hsbD1 HIS 57 HE1 -0.08 0.01 -0.03 -0.04 7.75 7.61 3hsbD1 ALA 58 H -0.15 0.26 -0.49 -0.55 8.40 7.47 3hsbD1 ALA 58 HA 0.14 0.15 0.72 -0.75 4.34 4.59 3hsbD1 ALA 58 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 3hsbD1 ILE 59 H 0.01 0.57 -0.30 -0.55 8.25 7.98 3hsbD1 ILE 59 HA -0.06 0.02 0.65 -0.75 4.18 4.04 3hsbD1 ILE 59 HB -0.06 0.09 0.04 -0.04 1.89 1.92 3hsbD1 ILE 59 HG12 -0.18 0.00 -0.20 -0.04 1.49 1.07 3hsbD1 ILE 59 HG13 -0.04 0.04 -0.25 -0.04 1.21 0.91 3hsbD1 ILE 59 HG23 -0.52 0.01 -0.34 -0.04 0.93 0.05 3hsbD1 ILE 59 HD13 0.01 -0.04 -0.23 -0.04 0.88 0.59 3hsbD1 SER 60 H -0.03 0.42 0.24 -0.55 8.46 8.55 3hsbD1 SER 60 HA -0.02 0.19 0.87 -0.75 4.49 4.78 3hsbD1 SER 60 HB2 -0.01 -0.01 -0.15 -0.04 3.95 3.73 3hsbD1 SER 60 HB3 0.02 0.05 -0.29 -0.04 3.93 3.66 3hsbD1 THR 61 H -0.09 0.42 0.17 -0.55 8.28 8.23 3hsbD1 THR 61 HA -0.02 0.15 0.78 -0.75 4.39 4.55 3hsbD1 THR 61 HB 0.15 -0.08 -0.02 -0.04 4.32 4.33 3hsbD1 THR 61 HG23 0.08 0.01 -0.25 -0.04 1.22 1.02 3hsbD1 PHE 62 H 0.15 0.20 0.14 -0.55 8.34 8.28 3hsbD1 PHE 62 HA 0.10 0.24 0.94 -0.75 4.62 5.15 3hsbD1 PHE 62 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 3hsbD1 PHE 62 HB3 0.29 0.02 -0.09 -0.04 3.06 3.25 3hsbD1 PHE 62 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.16 3hsbD1 PHE 62 HE2 0.00 -0.00 -0.14 -0.04 7.38 7.20 3hsbD1 PHE 62 HZ 0.01 -0.03 -0.14 -0.04 7.32 7.11 3hsbD1 ALA 63 H 0.21 0.69 0.18 -0.55 8.40 8.94 3hsbD1 ALA 63 HA 0.21 0.17 0.80 -0.75 4.34 4.76 3hsbD1 ALA 63 HB3 0.25 -0.01 0.07 -0.04 1.41 1.67 3hsbD1 PRO 64 HA 0.13 0.10 0.79 -0.51 4.44 4.95 3hsbD1 PRO 64 HB2 0.03 0.24 -0.00 -0.04 2.28 2.50 3hsbD1 PRO 64 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 3hsbD1 PRO 64 HG2 0.13 0.03 -0.10 -0.04 2.03 2.05 3hsbD1 PRO 64 HG3 0.21 -0.04 0.02 -0.04 2.03 2.18 3hsbD1 PRO 64 HD2 0.22 0.07 0.16 -0.04 3.68 4.10 3hsbD1 PRO 64 HD3 0.48 0.18 -0.06 -0.04 3.65 4.20 3hsbD1 GLN 65 H 0.10 0.74 0.34 -0.55 8.47 9.10 3hsbD1 GLN 65 HA 0.07 0.03 0.59 -0.75 4.36 4.30 3hsbD1 GLN 65 HB2 0.13 0.07 0.21 -0.04 2.15 2.51 3hsbD1 GLN 65 HB3 0.09 -0.09 0.20 -0.04 2.02 2.18 3hsbD1 GLN 65 HG2 0.04 0.00 -0.02 -0.04 2.40 2.38 3hsbD1 GLN 65 HG3 0.04 -0.00 0.06 -0.04 2.39 2.44 3hsbD1 GLN 65 HE21 0.07 0.01 0.06 -0.04 6.97 7.07 3hsbD1 GLN 65 HE22 0.13 -0.01 0.09 -0.04 7.69 7.85 3hsbD1 LYS 66 H 0.04 0.07 0.05 -0.55 8.42 8.03 3hsbD1 LYS 66 HA 0.03 0.15 0.76 -0.75 4.32 4.50 3hsbD1 LYS 66 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 3hsbD1 LYS 66 HB3 0.01 0.07 0.01 -0.04 1.79 1.83 3hsbD1 LYS 66 HG2 0.04 -0.08 -0.09 -0.04 1.46 1.29 3hsbD1 LYS 66 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 3hsbD1 LYS 66 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3hsbD1 LYS 66 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 3hsbD1 LYS 66 HE2 0.02 0.01 0.09 -0.04 2.99 3.07 3hsbD1 LYS 66 HE3 0.03 0.02 -0.11 -0.04 2.99 2.88 3hsbD1 ASN 67 H 0.02 0.09 0.10 -0.55 8.53 8.20 3hsbD1 ASN 67 HA 0.03 0.14 0.59 -0.75 4.76 4.76 3hsbD1 ASN 67 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 3hsbD1 ASN 67 HB3 0.04 0.05 0.04 -0.04 2.79 2.88 3hsbD1 ASN 67 HD21 0.04 0.01 -0.00 -0.04 7.03 7.05 3hsbD1 ASN 67 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 3hsbD1 VAL 68 H 0.01 0.09 0.15 -0.55 8.24 7.95 3hsbD1 VAL 68 HA -0.08 0.11 0.39 -0.75 4.13 3.80 3hsbD1 VAL 68 HB -0.03 -0.05 -0.05 -0.04 2.12 1.94 3hsbD1 VAL 68 HG13 -0.21 0.04 -0.05 -0.04 0.97 0.71 3hsbD1 VAL 68 HG23 -0.48 0.01 0.02 -0.04 0.95 0.46 3hsbD1 GLN 69 H -0.04 0.16 0.13 -0.55 8.47 8.18 3hsbD1 GLN 69 HA 0.00 0.16 0.94 -0.75 4.36 4.71 3hsbD1 GLN 69 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 3hsbD1 GLN 69 HB3 -0.00 0.01 -0.05 -0.04 2.02 1.93 3hsbD1 GLN 69 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.37 3hsbD1 GLN 69 HG3 -0.01 0.02 -0.10 -0.04 2.39 2.26 3hsbD1 GLN 69 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 3hsbD1 GLN 69 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 3hsbD1 LEU 70 H 0.01 0.34 0.19 -0.55 8.37 8.36 3hsbD1 LEU 70 HA 0.01 0.15 0.78 -0.75 4.35 4.54 3hsbD1 LEU 70 HB2 0.04 -0.00 -0.10 -0.04 1.64 1.54 3hsbD1 LEU 70 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.59 3hsbD1 LEU 70 HG 0.05 -0.04 -0.71 -0.04 1.64 0.90 3hsbD1 LEU 70 HD13 0.18 -0.00 -0.08 -0.04 0.93 0.98 3hsbD1 LEU 70 HD23 0.05 0.05 -0.24 -0.04 0.89 0.70 3hsbD1 GLU 71 H 0.01 0.23 0.02 -0.55 8.60 8.32 3hsbD1 GLU 71 HA 0.01 0.27 0.24 -0.75 4.29 4.05 3hsbD1 GLU 71 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3hsbD1 GLU 71 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 3hsbD1 GLU 71 HG2 0.01 0.00 0.04 -0.04 2.34 2.36 3hsbD1 GLU 71 HG3 0.01 0.02 0.01 -0.04 2.34 2.33