============================================================================= 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 7 1.000 19.119 61.030 16.057 -99.200 -91.000 TYR 17 0.840 8.074 64.479 7.142 -99.200 -91.000 PHE 21 1.000 19.772 55.957 5.007 -99.200 -91.000 PHE 26 1.000 12.532 49.682 1.792 -99.200 -91.000 PHE 35 1.000 12.432 56.648 22.157 -99.200 -91.000 PHE 38 1.000 14.256 44.266 23.772 -99.200 -91.000 TYR 52 0.840 10.881 43.343 16.548 -99.200 -91.000 HIS 54 0.900 15.701 42.599 15.390 -99.200 -91.000 PHE 59 1.000 16.262 55.759 14.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hsbB1 ILE 4 HA 0.01 0.02 0.20 -0.75 4.18 3.65 3hsbB1 ILE 4 HB 0.01 -0.09 0.09 -0.04 1.89 1.86 3hsbB1 ILE 4 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 3hsbB1 ILE 4 HG13 0.01 -0.00 0.02 -0.04 1.21 1.19 3hsbB1 ILE 4 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.75 3hsbB1 ILE 4 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 3hsbB1 ASN 5 H 0.02 0.08 0.11 -0.55 8.53 8.18 3hsbB1 ASN 5 HA 0.01 0.12 0.48 -0.75 4.76 4.61 3hsbB1 ASN 5 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 3hsbB1 ASN 5 HB3 0.01 0.07 0.13 -0.04 2.79 2.96 3hsbB1 ASN 5 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 3hsbB1 ASN 5 HD22 0.01 0.09 0.04 -0.04 7.74 7.84 3hsbB1 ILE 6 H 0.00 0.16 0.18 -0.55 8.25 8.04 3hsbB1 ILE 6 HA 0.02 0.15 0.37 -0.75 4.18 3.96 3hsbB1 ILE 6 HB 0.01 0.06 0.10 -0.04 1.89 2.01 3hsbB1 ILE 6 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.44 3hsbB1 ILE 6 HG13 0.02 -0.03 -0.17 -0.04 1.21 0.98 3hsbB1 ILE 6 HG23 -0.02 0.01 0.04 -0.04 0.93 0.92 3hsbB1 ILE 6 HD13 0.06 0.01 -0.04 -0.04 0.88 0.87 3hsbB1 GLN 7 H -0.02 0.07 -0.14 -0.55 8.47 7.83 3hsbB1 GLN 7 HA -0.11 0.11 0.38 -0.75 4.36 3.99 3hsbB1 GLN 7 HB2 -0.06 0.05 0.06 -0.04 2.15 2.17 3hsbB1 GLN 7 HB3 -0.04 -0.07 0.06 -0.04 2.02 1.93 3hsbB1 GLN 7 HG2 -0.13 0.01 -0.42 -0.04 2.40 1.81 3hsbB1 GLN 7 HG3 -0.14 0.01 -0.05 -0.04 2.39 2.17 3hsbB1 GLN 7 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 3hsbB1 GLN 7 HE22 -0.03 -0.07 -0.01 -0.04 7.69 7.54 3hsbB1 ASP 8 H -0.01 0.08 -0.16 -0.55 8.40 7.76 3hsbB1 ASP 8 HA -0.06 0.04 0.51 -0.75 4.63 4.36 3hsbB1 ASP 8 HB2 0.05 0.07 0.09 -0.04 2.71 2.88 3hsbB1 ASP 8 HB3 0.13 0.06 -0.03 -0.04 2.70 2.81 3hsbB1 GLN 9 H 0.02 0.43 -0.19 -0.55 8.47 8.19 3hsbB1 GLN 9 HA 0.03 0.05 0.36 -0.75 4.36 4.04 3hsbB1 GLN 9 HB2 0.04 0.02 0.07 -0.04 2.15 2.24 3hsbB1 GLN 9 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.99 3hsbB1 GLN 9 HG2 0.02 0.01 -0.01 -0.04 2.40 2.37 3hsbB1 GLN 9 HG3 0.02 0.23 -0.13 -0.04 2.39 2.47 3hsbB1 GLN 9 HE21 0.02 0.43 0.04 -0.04 6.97 7.41 3hsbB1 GLN 9 HE22 0.02 0.12 -0.28 -0.04 7.69 7.51 3hsbB1 PHE 10 H 0.10 0.53 -0.12 -0.55 8.34 8.30 3hsbB1 PHE 10 HA -0.09 -0.00 0.39 -0.75 4.62 4.17 3hsbB1 PHE 10 HB2 -0.08 0.03 0.11 -0.04 3.15 3.17 3hsbB1 PHE 10 HB3 -0.18 0.08 0.17 -0.04 3.06 3.10 3hsbB1 PHE 10 HD2 -0.21 0.01 -0.20 -0.04 7.28 6.83 3hsbB1 PHE 10 HE2 -0.09 -0.01 -0.07 -0.04 7.38 7.17 3hsbB1 PHE 10 HZ 0.06 0.06 -0.12 -0.04 7.32 7.28 3hsbB1 LEU 11 H -0.15 0.58 -0.11 -0.55 8.37 8.14 3hsbB1 LEU 11 HA -0.30 0.01 0.29 -0.75 4.35 3.60 3hsbB1 LEU 11 HB2 -1.28 0.06 0.07 -0.04 1.64 0.44 3hsbB1 LEU 11 HB3 -1.31 -0.05 -0.05 -0.04 1.64 0.19 3hsbB1 LEU 11 HG -0.46 0.06 0.00 -0.04 1.64 1.21 3hsbB1 LEU 11 HD13 -0.60 -0.02 -0.10 -0.04 0.93 0.17 3hsbB1 LEU 11 HD23 -1.06 -0.01 -0.09 -0.04 0.89 -0.32 3hsbB1 ASN 12 H -0.07 0.64 -0.11 -0.55 8.53 8.45 3hsbB1 ASN 12 HA 0.24 0.02 0.60 -0.75 4.76 4.87 3hsbB1 ASN 12 HB2 0.26 0.07 0.14 -0.04 2.88 3.31 3hsbB1 ASN 12 HB3 0.07 0.06 0.12 -0.04 2.79 2.99 3hsbB1 ASN 12 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 3hsbB1 ASN 12 HD22 0.04 0.03 -0.04 -0.04 7.74 7.72 3hsbB1 GLN 13 H -0.08 0.73 -0.08 -0.55 8.47 8.50 3hsbB1 GLN 13 HA -0.06 0.01 0.49 -0.75 4.36 4.04 3hsbB1 GLN 13 HB2 -0.11 0.30 0.21 -0.04 2.15 2.51 3hsbB1 GLN 13 HB3 -0.23 -0.03 0.13 -0.04 2.02 1.85 3hsbB1 GLN 13 HG2 -0.08 0.09 0.10 -0.04 2.40 2.46 3hsbB1 GLN 13 HG3 -0.10 -0.07 0.03 -0.04 2.39 2.22 3hsbB1 GLN 13 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.88 3hsbB1 GLN 13 HE22 -0.03 0.14 0.07 -0.04 7.69 7.83 3hsbB1 ILE 14 H -0.28 0.56 0.01 -0.55 8.25 8.00 3hsbB1 ILE 14 HA -0.15 -0.01 0.38 -0.75 4.18 3.64 3hsbB1 ILE 14 HB -0.14 0.00 0.03 -0.04 1.89 1.75 3hsbB1 ILE 14 HG12 -0.26 0.13 0.09 -0.04 1.49 1.41 3hsbB1 ILE 14 HG13 -0.13 0.06 -0.20 -0.04 1.21 0.90 3hsbB1 ILE 14 HG23 -0.55 0.03 0.01 -0.04 0.93 0.39 3hsbB1 ILE 14 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.59 3hsbB1 ARG 15 H -0.06 0.35 -0.44 -0.55 8.46 7.76 3hsbB1 ARG 15 HA -0.02 0.17 0.63 -0.75 4.34 4.37 3hsbB1 ARG 15 HB2 0.09 0.18 0.12 -0.04 1.90 2.25 3hsbB1 ARG 15 HB3 0.07 -0.01 0.16 -0.04 1.80 1.98 3hsbB1 ARG 15 HG2 0.03 0.03 -0.14 -0.04 1.67 1.55 3hsbB1 ARG 15 HG3 0.09 -0.10 -0.36 -0.04 1.67 1.25 3hsbB1 ARG 15 HD2 0.10 -0.14 -0.21 -0.04 3.22 2.93 3hsbB1 ARG 15 HD3 0.17 -0.01 -0.04 -0.04 3.22 3.30 3hsbB1 LYS 16 H -0.00 0.59 0.11 -0.55 8.42 8.56 3hsbB1 LYS 16 HA -0.01 -0.01 0.55 -0.75 4.32 4.10 3hsbB1 LYS 16 HB2 -0.02 0.20 0.30 -0.04 1.87 2.31 3hsbB1 LYS 16 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.65 3hsbB1 LYS 16 HG2 -0.00 -0.06 0.09 -0.04 1.46 1.45 3hsbB1 LYS 16 HG3 0.01 0.04 0.11 -0.04 1.46 1.58 3hsbB1 LYS 16 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 3hsbB1 LYS 16 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3hsbB1 LYS 16 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 3hsbB1 LYS 16 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3hsbB1 GLU 17 H -0.05 0.55 -0.14 -0.55 8.60 8.42 3hsbB1 GLU 17 HA -0.02 0.15 0.72 -0.75 4.29 4.38 3hsbB1 GLU 17 HB2 -0.04 -0.07 0.04 -0.04 2.09 1.97 3hsbB1 GLU 17 HB3 -0.03 -0.04 0.11 -0.04 1.99 1.99 3hsbB1 GLU 17 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 3hsbB1 GLU 17 HG3 -0.07 0.03 -0.04 -0.04 2.34 2.22 3hsbB1 ASN 18 H -0.04 0.45 -0.58 -0.55 8.53 7.82 3hsbB1 ASN 18 HA -0.06 0.07 0.34 -0.75 4.76 4.35 3hsbB1 ASN 18 HB2 -0.02 0.03 0.17 -0.04 2.88 3.02 3hsbB1 ASN 18 HB3 -0.06 -0.12 0.14 -0.04 2.79 2.72 3hsbB1 ASN 18 HD21 -0.02 -0.05 0.02 -0.04 7.03 6.94 3hsbB1 ASN 18 HD22 -0.03 0.08 0.09 -0.04 7.74 7.83 3hsbB1 THR 19 H -0.06 0.26 -0.23 -0.55 8.28 7.70 3hsbB1 THR 19 HA 0.02 0.01 0.48 -0.75 4.39 4.14 3hsbB1 THR 19 HB -0.07 -0.08 0.08 -0.04 4.32 4.21 3hsbB1 THR 19 HG23 -0.01 0.05 0.02 -0.04 1.22 1.24 3hsbB1 TYR 20 H 0.22 0.09 0.23 -0.55 8.29 8.28 3hsbB1 TYR 20 HA 0.01 0.23 0.78 -0.75 4.56 4.82 3hsbB1 TYR 20 HB2 -0.00 -0.04 0.18 -0.04 3.06 3.15 3hsbB1 TYR 20 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.88 3hsbB1 TYR 20 HD2 -0.00 -0.01 0.06 -0.04 7.15 7.15 3hsbB1 TYR 20 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.80 3hsbB1 VAL 21 H 0.07 0.47 0.38 -0.55 8.24 8.61 3hsbB1 VAL 21 HA 0.11 0.11 0.90 -0.75 4.13 4.51 3hsbB1 VAL 21 HB 0.09 0.05 -0.36 -0.04 2.12 1.86 3hsbB1 VAL 21 HG13 0.16 0.03 -0.21 -0.04 0.97 0.91 3hsbB1 VAL 21 HG23 0.29 0.03 -0.36 -0.04 0.95 0.87 3hsbB1 THR 22 H 0.07 0.61 0.25 -0.55 8.28 8.66 3hsbB1 THR 22 HA -0.13 0.24 0.99 -0.75 4.39 4.74 3hsbB1 THR 22 HB -0.16 -0.05 0.13 -0.04 4.32 4.20 3hsbB1 THR 22 HG23 -0.87 -0.01 -0.19 -0.04 1.22 0.11 3hsbB1 VAL 23 H -0.15 0.77 0.23 -0.55 8.24 8.54 3hsbB1 VAL 23 HA -0.23 0.30 0.91 -0.75 4.13 4.35 3hsbB1 VAL 23 HB -0.11 -0.07 0.11 -0.04 2.12 2.01 3hsbB1 VAL 23 HG13 -0.38 -0.01 -0.18 -0.04 0.97 0.36 3hsbB1 VAL 23 HG23 0.02 0.01 -0.21 -0.04 0.95 0.73 3hsbB1 PHE 24 H 0.16 0.53 0.22 -0.55 8.34 8.70 3hsbB1 PHE 24 HA -0.07 0.33 1.08 -0.75 4.62 5.20 3hsbB1 PHE 24 HB2 -0.07 -0.12 0.09 -0.04 3.15 3.01 3hsbB1 PHE 24 HB3 -0.05 0.09 0.03 -0.04 3.06 3.10 3hsbB1 PHE 24 HD2 -0.06 0.09 -0.10 -0.04 7.28 7.18 3hsbB1 PHE 24 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 3hsbB1 PHE 24 HZ -0.02 0.00 -0.07 -0.04 7.32 7.20 3hsbB1 LEU 25 H 0.12 0.63 0.23 -0.55 8.37 8.80 3hsbB1 LEU 25 HA 0.03 0.15 0.79 -0.75 4.35 4.57 3hsbB1 LEU 25 HB2 0.15 -0.15 0.09 -0.04 1.64 1.69 3hsbB1 LEU 25 HB3 0.08 0.08 0.18 -0.04 1.64 1.93 3hsbB1 LEU 25 HG 0.12 0.12 -0.19 -0.04 1.64 1.65 3hsbB1 LEU 25 HD13 0.15 -0.02 -0.09 -0.04 0.93 0.93 3hsbB1 LEU 25 HD23 0.00 0.00 -0.32 -0.04 0.89 0.54 3hsbB1 LEU 26 H 0.06 0.67 0.19 -0.55 8.37 8.74 3hsbB1 LEU 26 HA 0.04 0.09 0.31 -0.75 4.35 4.03 3hsbB1 LEU 26 HB2 0.06 -0.06 0.07 -0.04 1.64 1.67 3hsbB1 LEU 26 HB3 0.04 0.00 -0.05 -0.04 1.64 1.59 3hsbB1 LEU 26 HG 0.07 0.04 -0.09 -0.04 1.64 1.61 3hsbB1 LEU 26 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 3hsbB1 LEU 26 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 3hsbB1 ASN 27 H 0.08 0.03 -0.27 -0.55 8.53 7.82 3hsbB1 ASN 27 HA 0.05 0.22 0.71 -0.75 4.76 4.99 3hsbB1 ASN 27 HB2 0.05 0.04 0.15 -0.04 2.88 3.09 3hsbB1 ASN 27 HB3 0.05 0.01 0.05 -0.04 2.79 2.86 3hsbB1 ASN 27 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 3hsbB1 ASN 27 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 3hsbB1 GLY 28 H 0.10 0.51 -0.39 -0.55 8.43 8.10 3hsbB1 GLY 28 HA2 0.11 0.05 0.27 -0.51 4.01 3.93 3hsbB1 GLY 28 HA3 0.08 0.12 0.57 -0.51 4.01 4.27 3hsbB1 PHE 29 H 0.23 -0.05 -0.39 -0.55 8.34 7.58 3hsbB1 PHE 29 HA 0.02 0.12 0.60 -0.75 4.62 4.61 3hsbB1 PHE 29 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 3hsbB1 PHE 29 HB3 0.01 -0.08 0.00 -0.04 3.06 2.95 3hsbB1 PHE 29 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.07 3hsbB1 PHE 29 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 3hsbB1 PHE 29 HZ -0.01 -0.01 0.02 -0.04 7.32 7.29 3hsbB1 GLN 30 H -1.10 0.18 0.22 -0.55 8.47 7.22 3hsbB1 GLN 30 HA -0.28 0.35 1.11 -0.75 4.36 4.80 3hsbB1 GLN 30 HB2 -0.57 0.01 -0.09 -0.04 2.15 1.47 3hsbB1 GLN 30 HB3 -0.55 0.02 -0.05 -0.04 2.02 1.40 3hsbB1 GLN 30 HG2 -0.29 0.02 0.05 -0.04 2.40 2.14 3hsbB1 GLN 30 HG3 -0.39 -0.04 0.03 -0.04 2.39 1.95 3hsbB1 GLN 30 HE21 -0.17 -0.01 -0.07 -0.04 6.97 6.68 3hsbB1 GLN 30 HE22 -0.28 -0.01 -0.15 -0.04 7.69 7.21 3hsbB1 LEU 31 H -0.18 0.69 0.33 -0.55 8.37 8.66 3hsbB1 LEU 31 HA -0.05 0.13 0.83 -0.75 4.35 4.50 3hsbB1 LEU 31 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.59 3hsbB1 LEU 31 HB3 0.03 0.06 -0.04 -0.04 1.64 1.65 3hsbB1 LEU 31 HG 0.24 -0.06 -0.23 -0.04 1.64 1.55 3hsbB1 LEU 31 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 3hsbB1 LEU 31 HD23 0.20 0.02 -0.02 -0.04 0.89 1.05 3hsbB1 ARG 32 H -0.02 0.16 0.19 -0.55 8.46 8.24 3hsbB1 ARG 32 HA -0.01 0.47 1.03 -0.75 4.34 5.08 3hsbB1 ARG 32 HB2 0.06 -0.03 0.02 -0.04 1.90 1.91 3hsbB1 ARG 32 HB3 0.07 0.01 0.07 -0.04 1.80 1.91 3hsbB1 ARG 32 HG2 -0.10 0.05 -0.20 -0.04 1.67 1.37 3hsbB1 ARG 32 HG3 -0.08 -0.09 -0.15 -0.04 1.67 1.32 3hsbB1 ARG 32 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3hsbB1 ARG 32 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 3hsbB1 GLY 33 H 0.06 0.30 0.36 -0.55 8.43 8.61 3hsbB1 GLY 33 HA2 -0.07 0.00 0.70 -0.51 4.01 4.14 3hsbB1 GLY 33 HA3 -0.02 0.07 0.08 -0.51 4.01 3.63 3hsbB1 GLN 34 H -0.12 0.48 0.34 -0.55 8.47 8.63 3hsbB1 GLN 34 HA -0.14 0.34 0.91 -0.75 4.36 4.71 3hsbB1 GLN 34 HB2 -0.15 -0.10 0.08 -0.04 2.15 1.94 3hsbB1 GLN 34 HB3 -0.13 0.14 -0.06 -0.04 2.02 1.93 3hsbB1 GLN 34 HG2 -0.40 0.26 -0.36 -0.04 2.40 1.86 3hsbB1 GLN 34 HG3 -0.72 -0.20 -0.26 -0.04 2.39 1.17 3hsbB1 GLN 34 HE21 -0.10 -0.01 -0.00 -0.04 6.97 6.81 3hsbB1 GLN 34 HE22 -0.21 -0.09 0.01 -0.04 7.69 7.36 3hsbB1 VAL 35 H -0.03 0.26 0.08 -0.55 8.24 8.00 3hsbB1 VAL 35 HA 0.04 0.07 0.82 -0.75 4.13 4.31 3hsbB1 VAL 35 HB -0.01 0.05 0.01 -0.04 2.12 2.14 3hsbB1 VAL 35 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.87 3hsbB1 VAL 35 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 3hsbB1 LYS 36 H 0.03 0.70 0.43 -0.55 8.42 9.03 3hsbB1 LYS 36 HA 0.01 0.23 0.87 -0.75 4.32 4.67 3hsbB1 LYS 36 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 3hsbB1 LYS 36 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.78 3hsbB1 LYS 36 HG2 -0.02 0.00 -0.34 -0.04 1.46 1.06 3hsbB1 LYS 36 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.19 3hsbB1 LYS 36 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 3hsbB1 LYS 36 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3hsbB1 LYS 36 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.86 3hsbB1 LYS 36 HE3 -0.02 0.12 -0.07 -0.04 2.99 2.97 3hsbB1 GLY 37 H 0.09 0.28 0.24 -0.55 8.43 8.49 3hsbB1 GLY 37 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 3hsbB1 GLY 37 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 3hsbB1 PHE 38 H -0.32 0.42 0.25 -0.55 8.34 8.14 3hsbB1 PHE 38 HA 0.01 0.10 0.69 -0.75 4.62 4.66 3hsbB1 PHE 38 HB2 0.00 0.14 0.19 -0.04 3.15 3.44 3hsbB1 PHE 38 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.98 3hsbB1 PHE 38 HD2 -0.03 0.04 -0.27 -0.04 7.28 6.98 3hsbB1 PHE 38 HE2 -0.03 0.02 -0.21 -0.04 7.38 7.12 3hsbB1 PHE 38 HZ -0.02 0.06 -0.03 -0.04 7.32 7.28 3hsbB1 ASP 39 H 0.16 0.56 0.30 -0.55 8.40 8.87 3hsbB1 ASP 39 HA -0.05 0.20 0.56 -0.75 4.63 4.59 3hsbB1 ASP 39 HB2 0.04 -0.03 0.24 -0.04 2.71 2.92 3hsbB1 ASP 39 HB3 -0.01 0.14 -0.00 -0.04 2.70 2.79 3hsbB1 ASN 40 H 0.04 0.18 0.17 -0.55 8.53 8.38 3hsbB1 ASN 40 HA -0.07 0.13 0.40 -0.75 4.76 4.47 3hsbB1 ASN 40 HB2 -0.14 -0.01 0.14 -0.04 2.88 2.82 3hsbB1 ASN 40 HB3 -0.61 0.05 0.07 -0.04 2.79 2.25 3hsbB1 ASN 40 HD21 -0.01 0.04 0.03 -0.04 7.03 7.05 3hsbB1 ASN 40 HD22 0.02 0.01 0.06 -0.04 7.74 7.78 3hsbB1 PHE 41 H 0.18 -0.07 -0.26 -0.55 8.34 7.64 3hsbB1 PHE 41 HA 0.13 0.23 0.73 -0.75 4.62 4.96 3hsbB1 PHE 41 HB2 0.14 -0.00 -0.00 -0.04 3.15 3.24 3hsbB1 PHE 41 HB3 0.26 -0.00 0.03 -0.04 3.06 3.30 3hsbB1 PHE 41 HD2 0.11 -0.03 -0.00 -0.04 7.28 7.31 3hsbB1 PHE 41 HE2 0.06 0.02 -0.01 -0.04 7.38 7.40 3hsbB1 PHE 41 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 3hsbB1 THR 42 H 0.16 0.02 -0.02 -0.55 8.28 7.89 3hsbB1 THR 42 HA 0.05 0.20 1.11 -0.75 4.39 5.00 3hsbB1 THR 42 HB -0.13 0.11 -0.12 -0.04 4.32 4.15 3hsbB1 THR 42 HG23 -0.17 -0.02 -0.29 -0.04 1.22 0.70 3hsbB1 VAL 43 H 0.04 0.77 0.30 -0.55 8.24 8.79 3hsbB1 VAL 43 HA 0.17 0.18 0.91 -0.75 4.13 4.64 3hsbB1 VAL 43 HB 0.20 -0.02 0.02 -0.04 2.12 2.28 3hsbB1 VAL 43 HG13 0.21 0.02 -0.14 -0.04 0.97 1.02 3hsbB1 VAL 43 HG23 0.22 -0.01 -0.20 -0.04 0.95 0.91 3hsbB1 LEU 44 H 0.10 0.79 0.23 -0.55 8.37 8.94 3hsbB1 LEU 44 HA 0.02 0.29 0.99 -0.75 4.35 4.89 3hsbB1 LEU 44 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 3hsbB1 LEU 44 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 3hsbB1 LEU 44 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 3hsbB1 LEU 44 HD13 -0.00 0.05 -0.11 -0.04 0.93 0.82 3hsbB1 LEU 44 HD23 -0.00 0.00 -0.12 -0.04 0.89 0.73 3hsbB1 LEU 45 H 0.03 0.59 0.26 -0.55 8.37 8.70 3hsbB1 LEU 45 HA 0.04 0.19 0.83 -0.75 4.35 4.65 3hsbB1 LEU 45 HB2 0.08 -0.04 -0.15 -0.04 1.64 1.49 3hsbB1 LEU 45 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.58 3hsbB1 LEU 45 HG 0.02 0.03 -0.36 -0.04 1.64 1.28 3hsbB1 LEU 45 HD13 0.08 0.02 -0.55 -0.04 0.93 0.44 3hsbB1 LEU 45 HD23 0.04 -0.00 -0.35 -0.04 0.89 0.53 3hsbB1 GLU 46 H -0.01 0.67 0.22 -0.55 8.60 8.94 3hsbB1 GLU 46 HA -0.00 0.24 0.59 -0.75 4.29 4.36 3hsbB1 GLU 46 HB2 -0.03 0.10 -0.01 -0.04 2.09 2.11 3hsbB1 GLU 46 HB3 -0.04 -0.10 -0.03 -0.04 1.99 1.78 3hsbB1 GLU 46 HG2 -0.00 -0.06 -0.64 -0.04 2.34 1.59 3hsbB1 GLU 46 HG3 -0.01 0.01 -0.24 -0.04 2.34 2.06 3hsbB1 SER 47 H 0.01 0.64 -0.03 -0.55 8.46 8.54 3hsbB1 SER 47 HA 0.03 0.12 1.02 -0.75 4.49 4.90 3hsbB1 SER 47 HB2 0.03 0.01 0.24 -0.04 3.95 4.20 3hsbB1 SER 47 HB3 0.04 -0.00 0.16 -0.04 3.93 4.09 3hsbB1 GLU 48 H 0.05 0.17 0.02 -0.55 8.60 8.29 3hsbB1 GLU 48 HA 0.05 0.03 0.34 -0.75 4.29 3.95 3hsbB1 GLU 48 HB2 0.03 0.17 0.23 -0.04 2.09 2.48 3hsbB1 GLU 48 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 3hsbB1 GLU 48 HG2 0.05 0.02 0.03 -0.04 2.34 2.39 3hsbB1 GLU 48 HG3 0.08 -0.03 0.02 -0.04 2.34 2.36 3hsbB1 GLY 49 H 0.01 0.13 -0.10 -0.55 8.43 7.92 3hsbB1 GLY 49 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 3hsbB1 GLY 49 HA3 0.01 0.12 0.28 -0.51 4.01 3.92 3hsbB1 LYS 50 H 0.01 0.28 -1.31 -0.55 8.42 6.85 3hsbB1 LYS 50 HA 0.01 0.05 0.51 -0.75 4.32 4.14 3hsbB1 LYS 50 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 3hsbB1 LYS 50 HB3 0.02 0.28 0.15 -0.04 1.79 2.20 3hsbB1 LYS 50 HG2 0.01 0.14 -0.34 -0.04 1.46 1.23 3hsbB1 LYS 50 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 3hsbB1 LYS 50 HD2 0.02 0.07 0.08 -0.04 1.69 1.82 3hsbB1 LYS 50 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.59 3hsbB1 LYS 50 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 3hsbB1 LYS 50 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 3hsbB1 GLN 51 H 0.00 0.19 0.19 -0.55 8.47 8.30 3hsbB1 GLN 51 HA 0.00 0.17 0.57 -0.75 4.36 4.35 3hsbB1 GLN 51 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.21 3hsbB1 GLN 51 HB3 -0.00 -0.03 -0.10 -0.04 2.02 1.85 3hsbB1 GLN 51 HG2 -0.00 0.02 -0.01 -0.04 2.40 2.36 3hsbB1 GLN 51 HG3 -0.00 0.05 0.09 -0.04 2.39 2.48 3hsbB1 GLN 51 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3hsbB1 GLN 51 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3hsbB1 GLN 52 H 0.01 0.74 0.35 -0.55 8.47 9.02 3hsbB1 GLN 52 HA -0.01 0.08 0.52 -0.75 4.36 4.19 3hsbB1 GLN 52 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 3hsbB1 GLN 52 HB3 0.01 -0.04 -0.05 -0.04 2.02 1.89 3hsbB1 GLN 52 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 3hsbB1 GLN 52 HG3 0.01 0.23 -0.22 -0.04 2.39 2.37 3hsbB1 GLN 52 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 3hsbB1 GLN 52 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.63 3hsbB1 LEU 53 H -0.03 0.18 0.05 -0.55 8.37 8.02 3hsbB1 LEU 53 HA -0.04 0.24 1.04 -0.75 4.35 4.84 3hsbB1 LEU 53 HB2 -0.06 0.00 0.02 -0.04 1.64 1.56 3hsbB1 LEU 53 HB3 -0.11 -0.01 0.12 -0.04 1.64 1.61 3hsbB1 LEU 53 HG -0.24 -0.01 -0.25 -0.04 1.64 1.11 3hsbB1 LEU 53 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.67 3hsbB1 LEU 53 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 3hsbB1 ILE 54 H -0.04 0.81 0.26 -0.55 8.25 8.73 3hsbB1 ILE 54 HA -0.05 0.13 0.76 -0.75 4.18 4.27 3hsbB1 ILE 54 HB 0.03 -0.05 -0.02 -0.04 1.89 1.80 3hsbB1 ILE 54 HG12 0.00 0.00 -0.29 -0.04 1.49 1.17 3hsbB1 ILE 54 HG13 0.02 0.12 -0.13 -0.04 1.21 1.18 3hsbB1 ILE 54 HG23 0.00 0.05 -0.17 -0.04 0.93 0.77 3hsbB1 ILE 54 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 3hsbB1 TYR 55 H 0.01 0.16 0.12 -0.55 8.29 8.03 3hsbB1 TYR 55 HA -0.07 0.19 0.69 -0.75 4.56 4.61 3hsbB1 TYR 55 HB2 -0.50 -0.01 0.17 -0.04 3.06 2.67 3hsbB1 TYR 55 HB3 -1.15 -0.08 0.09 -0.04 2.98 1.80 3hsbB1 TYR 55 HD2 0.01 0.07 0.04 -0.04 7.15 7.22 3hsbB1 TYR 55 HE2 0.04 0.00 -0.04 -0.04 6.85 6.80 3hsbB1 LYS 56 H 0.12 0.63 0.22 -0.55 8.42 8.83 3hsbB1 LYS 56 HA 0.07 0.05 0.41 -0.75 4.32 4.10 3hsbB1 LYS 56 HB2 0.11 0.04 0.07 -0.04 1.87 2.04 3hsbB1 LYS 56 HB3 0.09 0.04 -0.01 -0.04 1.79 1.87 3hsbB1 LYS 56 HG2 0.14 0.00 -0.13 -0.04 1.46 1.42 3hsbB1 LYS 56 HG3 0.12 -0.10 -0.31 -0.04 1.46 1.13 3hsbB1 LYS 56 HD2 0.07 -0.09 -0.46 -0.04 1.69 1.16 3hsbB1 LYS 56 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 3hsbB1 LYS 56 HE2 0.06 -0.07 -0.14 -0.04 2.99 2.79 3hsbB1 LYS 56 HE3 0.15 0.11 -0.15 -0.04 2.99 3.07 3hsbB1 HIS 57 H -0.03 0.10 -0.22 -0.55 8.41 7.71 3hsbB1 HIS 57 HA 0.07 0.12 0.23 -0.75 4.63 4.29 3hsbB1 HIS 57 HB2 0.04 0.04 0.10 -0.04 3.26 3.39 3hsbB1 HIS 57 HB3 0.09 -0.01 0.09 -0.04 3.20 3.32 3hsbB1 HIS 57 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 3hsbB1 HIS 57 HE1 -0.11 0.00 -0.02 -0.04 7.75 7.58 3hsbB1 ALA 58 H -0.07 0.42 -0.58 -0.55 8.40 7.62 3hsbB1 ALA 58 HA 0.14 0.17 0.73 -0.75 4.34 4.63 3hsbB1 ALA 58 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 3hsbB1 ILE 59 H 0.03 0.63 -0.19 -0.55 8.25 8.16 3hsbB1 ILE 59 HA -0.04 0.02 0.63 -0.75 4.18 4.03 3hsbB1 ILE 59 HB -0.03 0.14 0.09 -0.04 1.89 2.05 3hsbB1 ILE 59 HG12 -0.16 -0.00 -0.19 -0.04 1.49 1.10 3hsbB1 ILE 59 HG13 -0.03 0.02 -0.22 -0.04 1.21 0.94 3hsbB1 ILE 59 HG23 -0.45 0.01 -0.32 -0.04 0.93 0.13 3hsbB1 ILE 59 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.60 3hsbB1 SER 60 H -0.02 0.51 0.31 -0.55 8.46 8.72 3hsbB1 SER 60 HA -0.01 0.18 0.86 -0.75 4.49 4.77 3hsbB1 SER 60 HB2 0.01 -0.02 -0.18 -0.04 3.95 3.72 3hsbB1 SER 60 HB3 0.03 0.04 -0.25 -0.04 3.93 3.71 3hsbB1 THR 61 H -0.05 0.44 0.19 -0.55 8.28 8.31 3hsbB1 THR 61 HA -0.03 0.13 0.72 -0.75 4.39 4.46 3hsbB1 THR 61 HB 0.03 -0.07 -0.05 -0.04 4.32 4.19 3hsbB1 THR 61 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 3hsbB1 PHE 62 H 0.11 0.19 0.11 -0.55 8.34 8.21 3hsbB1 PHE 62 HA 0.11 0.25 0.87 -0.75 4.62 5.10 3hsbB1 PHE 62 HB2 -0.22 -0.04 0.14 -0.04 3.15 2.99 3hsbB1 PHE 62 HB3 0.29 0.03 -0.05 -0.04 3.06 3.28 3hsbB1 PHE 62 HD2 -0.03 0.02 -0.11 -0.04 7.28 7.13 3hsbB1 PHE 62 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.17 3hsbB1 PHE 62 HZ -0.01 -0.04 -0.13 -0.04 7.32 7.10 3hsbB1 ALA 63 H 0.25 0.82 0.16 -0.55 8.40 9.08 3hsbB1 ALA 63 HA 0.25 0.23 0.89 -0.75 4.34 4.96 3hsbB1 ALA 63 HB3 0.29 -0.00 0.01 -0.04 1.41 1.66 3hsbB1 PRO 64 HA 0.11 0.15 0.70 -0.51 4.44 4.89 3hsbB1 PRO 64 HB2 0.04 -0.04 -0.28 -0.04 2.28 1.96 3hsbB1 PRO 64 HB3 -0.00 0.09 0.07 -0.04 2.02 2.13 3hsbB1 PRO 64 HG2 0.08 -0.01 -0.06 -0.04 2.03 1.99 3hsbB1 PRO 64 HG3 0.01 0.02 -0.03 -0.04 2.03 2.00 3hsbB1 PRO 64 HD2 0.21 0.08 0.13 -0.04 3.68 4.06 3hsbB1 PRO 64 HD3 0.47 0.22 -0.03 -0.04 3.65 4.27 3hsbB1 GLN 65 H 0.08 0.30 0.21 -0.55 8.47 8.51 3hsbB1 GLN 65 HA 0.05 0.10 0.66 -0.75 4.36 4.42 3hsbB1 GLN 65 HB2 0.04 -0.01 0.11 -0.04 2.15 2.25 3hsbB1 GLN 65 HB3 0.05 0.02 0.15 -0.04 2.02 2.21 3hsbB1 GLN 65 HG2 0.02 0.02 -0.24 -0.04 2.40 2.15 3hsbB1 GLN 65 HG3 0.01 -0.01 0.04 -0.04 2.39 2.40 3hsbB1 GLN 65 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.86 3hsbB1 GLN 65 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 3hsbB1 LYS 66 H 0.04 0.12 -0.03 -0.55 8.42 7.99 3hsbB1 LYS 66 HA 0.02 0.19 0.99 -0.75 4.32 4.76 3hsbB1 LYS 66 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 3hsbB1 LYS 66 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 3hsbB1 LYS 66 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3hsbB1 LYS 66 HG3 0.00 0.06 -0.06 -0.04 1.46 1.42 3hsbB1 LYS 66 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3hsbB1 LYS 66 HD3 0.01 0.04 0.14 -0.04 1.68 1.83 3hsbB1 LYS 66 HE2 0.01 -0.09 -0.30 -0.04 2.99 2.57 3hsbB1 LYS 66 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3hsbB1 ASN 67 H 0.01 0.11 0.12 -0.55 8.53 8.22 3hsbB1 ASN 67 HA 0.01 0.04 0.11 -0.75 4.76 4.17 3hsbB1 ASN 67 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 3hsbB1 ASN 67 HB3 0.01 0.04 -0.07 -0.04 2.79 2.74 3hsbB1 ASN 67 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 3hsbB1 ASN 67 HD22 0.02 0.00 0.00 -0.04 7.74 7.73 3hsbB1 VAL 68 H -0.01 0.10 0.16 -0.55 8.24 7.94 3hsbB1 VAL 68 HA -0.07 0.18 0.46 -0.75 4.13 3.95 3hsbB1 VAL 68 HB -0.18 -0.03 0.05 -0.04 2.12 1.91 3hsbB1 VAL 68 HG13 -0.23 -0.02 -0.09 -0.04 0.97 0.59 3hsbB1 VAL 68 HG23 -0.26 0.06 -0.06 -0.04 0.95 0.64 3hsbB1 GLN 69 H -0.06 0.18 0.12 -0.55 8.47 8.16 3hsbB1 GLN 69 HA -0.01 0.15 0.80 -0.75 4.36 4.54 3hsbB1 GLN 69 HB2 -0.02 0.03 0.03 -0.04 2.15 2.15 3hsbB1 GLN 69 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 3hsbB1 GLN 69 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 3hsbB1 GLN 69 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 3hsbB1 GLN 69 HE21 -0.00 -0.02 -0.15 -0.04 6.97 6.76 3hsbB1 GLN 69 HE22 -0.00 0.03 -0.17 -0.04 7.69 7.50 3hsbB1 LEU 70 H 0.01 0.27 0.17 -0.55 8.37 8.26 3hsbB1 LEU 70 HA 0.01 0.15 0.89 -0.75 4.35 4.65 3hsbB1 LEU 70 HB2 0.04 0.00 -0.03 -0.04 1.64 1.61 3hsbB1 LEU 70 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 3hsbB1 LEU 70 HG 0.03 -0.05 -0.63 -0.04 1.64 0.95 3hsbB1 LEU 70 HD13 0.19 -0.00 -0.10 -0.04 0.93 0.98 3hsbB1 LEU 70 HD23 0.01 0.11 -0.25 -0.04 0.89 0.72 3hsbB1 GLU 71 H 0.01 0.20 0.10 -0.55 8.60 8.37 3hsbB1 GLU 71 HA 0.01 0.10 0.74 -0.75 4.29 4.38 3hsbB1 GLU 71 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 3hsbB1 GLU 71 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 3hsbB1 GLU 71 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.17 3hsbB1 GLU 71 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 3hsbB1 LEU 72 H 0.01 0.13 0.05 -0.55 8.37 8.01 3hsbB1 LEU 72 HA 0.01 0.20 -0.16 -0.75 4.35 3.65 3hsbB1 LEU 72 HB2 0.01 0.08 0.01 -0.04 1.64 1.70 3hsbB1 LEU 72 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 3hsbB1 LEU 72 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 3hsbB1 LEU 72 HD13 0.02 -0.01 -0.39 -0.04 0.93 0.51 3hsbB1 LEU 72 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84