============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 3 0.900 12.432 -3.821 32.604 -99.200 -91.000 PHE 13 1.000 12.693 -26.171 45.040 -99.200 -91.000 PHE 36 1.000 14.139 -9.962 46.688 -99.200 -91.000 TRP 38 1.040 18.037 -0.376 42.073 -99.200 -91.000 TRP6 38 1.020 16.886 -1.438 40.357 -99.200 -91.000 HIS 48 0.900 4.611 -3.833 39.381 -99.200 -91.000 HIS 51 0.900 8.765 -12.011 46.222 -99.200 -91.000 HIS 56 0.900 4.877 -29.628 43.216 -99.200 -91.000 PHE 63 1.000 4.566 -34.234 45.676 -99.200 -91.000 HIS 69 0.900 9.533 -30.802 45.049 -99.200 -91.000 TRP 75 1.040 10.910 -24.469 56.889 -99.200 -91.000 TRP6 75 1.020 11.100 -22.325 57.712 -99.200 -91.000 PHE 79 1.000 7.924 -16.981 48.346 -99.200 -91.000 TYR 84 0.840 8.591 -14.705 54.030 -99.200 -91.000 TYR 90 0.840 -0.316 -11.279 42.388 -99.200 -91.000 HIS 97 0.900 9.436 -28.754 35.392 -99.200 -91.000 PHE 100 1.000 4.520 -16.469 32.079 -99.200 -91.000 HIS 102 0.900 -1.932 -26.101 34.289 -99.200 -91.000 TYR 108 0.840 1.339 -8.709 39.158 -99.200 -91.000 TRP 123 1.040 17.248 -26.838 40.269 -99.200 -91.000 TRP6 123 1.020 17.891 -28.956 39.622 -99.200 -91.000 TYR 140 0.840 4.243 -10.785 29.274 -99.200 -91.000 HIS 156 0.900 23.794 -20.336 36.207 -99.200 -91.000 TYR 158 0.840 22.921 -28.153 30.526 -99.200 -91.000 PHE 166 1.000 14.622 -19.017 24.814 -99.200 -91.000 TYR 174 0.840 17.004 -5.175 35.476 -99.200 -91.000 TRP 178 1.040 15.784 -0.529 35.429 -99.200 -91.000 TRP6 178 1.020 13.818 0.379 34.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hb7G1 ALA 2 HA 0.13 -0.11 0.26 -0.75 4.34 3.86 3hb7G1 ALA 2 HB3 0.08 -0.02 0.05 -0.04 1.41 1.48 3hb7G1 LYS 3 H 0.22 0.07 0.20 -0.55 8.42 8.36 3hb7G1 LYS 3 HA 0.23 0.29 1.00 -0.75 4.32 5.08 3hb7G1 LYS 3 HB2 0.08 0.01 -0.04 -0.04 1.87 1.88 3hb7G1 LYS 3 HB3 0.06 -0.09 0.12 -0.04 1.79 1.83 3hb7G1 LYS 3 HG2 -0.06 -0.04 -0.04 -0.04 1.46 1.28 3hb7G1 LYS 3 HG3 0.06 0.02 0.23 -0.04 1.46 1.72 3hb7G1 LYS 3 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.57 3hb7G1 LYS 3 HD3 -0.07 0.21 -0.05 -0.04 1.68 1.73 3hb7G1 LYS 3 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.92 3hb7G1 LYS 3 HE3 0.06 0.46 0.11 -0.04 2.99 3.59 3hb7G1 HIS 4 H 0.28 0.75 0.44 -0.55 8.41 9.33 3hb7G1 HIS 4 HA 0.15 0.17 1.16 -0.75 4.63 5.36 3hb7G1 HIS 4 HB2 0.39 0.01 0.03 -0.04 3.26 3.64 3hb7G1 HIS 4 HB3 0.31 -0.04 -0.15 -0.04 3.20 3.28 3hb7G1 HIS 4 HD2 0.26 -0.06 -0.71 -0.04 6.97 6.43 3hb7G1 HIS 4 HE1 0.06 -0.01 -0.15 -0.04 7.75 7.61 3hb7G1 ALA 5 H 0.11 0.64 0.39 -0.55 8.40 8.99 3hb7G1 ALA 5 HA 0.12 0.19 0.96 -0.75 4.34 4.85 3hb7G1 ALA 5 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 3hb7G1 ILE 6 H 0.05 0.66 0.29 -0.55 8.25 8.70 3hb7G1 ILE 6 HA 0.00 0.13 0.98 -0.75 4.18 4.53 3hb7G1 ILE 6 HB -0.05 -0.00 0.16 -0.04 1.89 1.96 3hb7G1 ILE 6 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.32 3hb7G1 ILE 6 HG13 0.14 -0.02 -0.13 -0.04 1.21 1.17 3hb7G1 ILE 6 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 3hb7G1 ILE 6 HD13 0.16 -0.00 -0.12 -0.04 0.88 0.88 3hb7G1 LEU 7 H -0.02 0.71 0.38 -0.55 8.37 8.90 3hb7G1 LEU 7 HA -0.09 0.29 1.00 -0.75 4.35 4.79 3hb7G1 LEU 7 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.63 3hb7G1 LEU 7 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.46 3hb7G1 LEU 7 HG -0.03 0.07 -0.14 -0.04 1.64 1.49 3hb7G1 LEU 7 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.66 3hb7G1 LEU 7 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.50 3hb7G1 VAL 8 H -0.10 0.66 0.39 -0.55 8.24 8.64 3hb7G1 VAL 8 HA 0.05 0.13 0.93 -0.75 4.13 4.49 3hb7G1 VAL 8 HB 0.02 -0.05 0.21 -0.04 2.12 2.26 3hb7G1 VAL 8 HG13 0.21 -0.00 -0.13 -0.04 0.97 1.01 3hb7G1 VAL 8 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 3hb7G1 ILE 9 H 0.08 0.41 0.19 -0.55 8.25 8.38 3hb7G1 ILE 9 HA 0.10 0.17 0.91 -0.75 4.18 4.61 3hb7G1 ILE 9 HB 0.06 0.10 0.25 -0.04 1.89 2.26 3hb7G1 ILE 9 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.31 3hb7G1 ILE 9 HG13 0.03 -0.06 -0.47 -0.04 1.21 0.66 3hb7G1 ILE 9 HG23 0.05 0.01 -0.18 -0.04 0.93 0.77 3hb7G1 ILE 9 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 3hb7G1 ASP 10 H 0.19 0.66 0.37 -0.55 8.40 9.06 3hb7G1 ASP 10 HA 0.25 0.08 0.39 -0.75 4.63 4.59 3hb7G1 ASP 10 HB2 0.05 0.21 -0.23 -0.04 2.71 2.70 3hb7G1 ASP 10 HB3 0.22 -0.01 0.10 -0.04 2.70 2.97 3hb7G1 LEU 12 HA -0.05 0.01 0.35 -0.75 4.35 3.91 3hb7G1 LEU 12 HB2 -0.14 -0.16 -0.30 -0.04 1.64 1.00 3hb7G1 LEU 12 HB3 -0.22 0.22 -0.12 -0.04 1.64 1.49 3hb7G1 LEU 12 HG 0.24 -0.22 -0.22 -0.04 1.64 1.39 3hb7G1 LEU 12 HD13 0.00 -0.01 0.07 -0.04 0.93 0.94 3hb7G1 LEU 12 HD23 -0.17 0.04 -0.03 -0.04 0.89 0.70 3hb7G1 ASN 13 H -0.30 0.61 0.14 -0.55 8.53 8.44 3hb7G1 ASN 13 HA -0.11 0.06 0.34 -0.75 4.76 4.30 3hb7G1 ASN 13 HB2 -0.59 0.11 0.14 -0.04 2.88 2.50 3hb7G1 ASN 13 HB3 -0.22 -0.10 -0.02 -0.04 2.79 2.41 3hb7G1 ASN 13 HD21 -1.76 -0.04 -0.11 -0.04 7.03 5.08 3hb7G1 ASN 13 HD22 -1.73 0.42 0.06 -0.04 7.74 6.45 3hb7G1 ASP 14 H -0.28 0.59 -0.01 -0.55 8.40 8.15 3hb7G1 ASP 14 HA -0.10 0.03 0.52 -0.75 4.63 4.33 3hb7G1 ASP 14 HB2 -0.44 0.20 -0.01 -0.04 2.71 2.42 3hb7G1 ASP 14 HB3 -0.41 0.01 -0.03 -0.04 2.70 2.24 3hb7G1 PHE 15 H -0.09 0.49 -0.40 -0.55 8.34 7.78 3hb7G1 PHE 15 HA 0.10 0.30 0.84 -0.75 4.62 5.10 3hb7G1 PHE 15 HB2 0.09 0.29 0.23 -0.04 3.15 3.71 3hb7G1 PHE 15 HB3 0.18 -0.14 0.12 -0.04 3.06 3.17 3hb7G1 PHE 15 HD2 0.09 0.30 -0.10 -0.04 7.28 7.54 3hb7G1 PHE 15 HE2 -0.04 -0.05 -0.08 -0.04 7.38 7.18 3hb7G1 PHE 15 HZ 0.26 -0.04 -0.11 -0.04 7.32 7.39 3hb7G1 VAL 16 H 0.08 0.48 0.08 -0.55 8.24 8.33 3hb7G1 VAL 16 HA 0.09 0.07 1.10 -0.75 4.13 4.64 3hb7G1 VAL 16 HB 0.06 0.07 0.05 -0.04 2.12 2.25 3hb7G1 VAL 16 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.68 3hb7G1 VAL 16 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 3hb7G1 GLY 17 H 0.05 0.12 0.07 -0.55 8.43 8.12 3hb7G1 GLY 17 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 3hb7G1 GLY 17 HA3 0.06 0.22 0.88 -0.51 4.01 4.65 3hb7G1 GLU 18 H 0.04 0.14 0.15 -0.55 8.60 8.38 3hb7G1 GLU 18 HA 0.02 0.10 0.39 -0.75 4.29 4.05 3hb7G1 GLU 18 HB2 0.03 -0.04 0.17 -0.04 2.09 2.20 3hb7G1 GLU 18 HB3 0.02 0.06 -0.04 -0.04 1.99 1.99 3hb7G1 GLU 18 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 3hb7G1 GLU 18 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3hb7G1 LYS 19 H 0.05 0.04 -0.18 -0.55 8.42 7.77 3hb7G1 LYS 19 HA 0.03 0.28 0.92 -0.75 4.32 4.80 3hb7G1 LYS 19 HB2 0.04 0.02 0.11 -0.04 1.87 1.99 3hb7G1 LYS 19 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.75 3hb7G1 LYS 19 HG2 0.07 -0.07 -0.01 -0.04 1.46 1.41 3hb7G1 LYS 19 HG3 0.09 0.03 -0.13 -0.04 1.46 1.41 3hb7G1 LYS 19 HD2 0.06 0.00 -0.03 -0.04 1.69 1.68 3hb7G1 LYS 19 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3hb7G1 LYS 19 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 3hb7G1 LYS 19 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 3hb7G1 ALA 20 H 0.05 0.19 -0.58 -0.55 8.40 7.51 3hb7G1 ALA 20 HA 0.04 0.04 0.29 -0.75 4.34 3.96 3hb7G1 ALA 20 HB3 0.07 0.12 -0.39 -0.04 1.41 1.17 3hb7G1 PRO 21 HA 0.03 0.07 0.48 -0.51 4.44 4.51 3hb7G1 PRO 21 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 3hb7G1 PRO 21 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 3hb7G1 PRO 21 HG2 -0.02 0.07 0.13 -0.04 2.03 2.17 3hb7G1 PRO 21 HG3 -0.01 -0.10 0.12 -0.04 2.03 2.01 3hb7G1 PRO 21 HD2 -0.00 0.20 0.31 -0.04 3.68 4.15 3hb7G1 PRO 21 HD3 0.03 0.11 0.22 -0.04 3.65 3.96 3hb7G1 LEU 22 H 0.08 0.43 -0.19 -0.55 8.37 8.14 3hb7G1 LEU 22 HA 0.13 0.16 0.80 -0.75 4.35 4.68 3hb7G1 LEU 22 HB2 0.17 0.01 0.04 -0.04 1.64 1.82 3hb7G1 LEU 22 HB3 0.33 -0.06 0.16 -0.04 1.64 2.03 3hb7G1 LEU 22 HG -0.22 -0.05 -0.06 -0.04 1.64 1.27 3hb7G1 LEU 22 HD13 0.06 -0.00 0.04 -0.04 0.93 1.00 3hb7G1 LEU 22 HD23 -0.06 0.07 -0.28 -0.04 0.89 0.58 3hb7G1 ARG 23 H 0.11 0.22 -0.24 -0.55 8.46 8.00 3hb7G1 ARG 23 HA 0.15 0.11 0.15 -0.75 4.34 3.99 3hb7G1 ARG 23 HB2 0.06 0.22 0.00 -0.04 1.90 2.14 3hb7G1 ARG 23 HB3 0.05 -0.07 0.05 -0.04 1.80 1.78 3hb7G1 ARG 23 HG2 0.01 -0.14 -0.28 -0.04 1.67 1.21 3hb7G1 ARG 23 HG3 0.05 -0.07 -0.10 -0.04 1.67 1.50 3hb7G1 ARG 23 HD2 0.03 0.16 -0.27 -0.04 3.22 3.11 3hb7G1 ARG 23 HD3 0.03 0.12 -0.00 -0.04 3.22 3.33 3hb7G1 CYS 24 H 0.10 0.65 0.29 -0.55 8.50 9.00 3hb7G1 CYS 24 HA -0.20 0.16 0.88 -0.75 4.58 4.66 3hb7G1 CYS 24 HB2 0.11 0.21 0.13 -0.04 2.97 3.37 3hb7G1 CYS 24 HB3 -0.03 -0.15 0.19 -0.04 2.97 2.93 3hb7G1 PRO 25 HA -0.04 0.04 0.34 -0.51 4.44 4.27 3hb7G1 PRO 25 HB2 -0.09 0.03 0.14 -0.04 2.28 2.31 3hb7G1 PRO 25 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3hb7G1 PRO 25 HG2 -0.08 0.09 0.15 -0.04 2.03 2.15 3hb7G1 PRO 25 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3hb7G1 PRO 25 HD2 -0.18 0.26 0.37 -0.04 3.68 4.09 3hb7G1 PRO 25 HD3 -0.08 0.28 -0.21 -0.04 3.65 3.60 3hb7G1 GLY 26 H -0.15 0.36 -0.08 -0.55 8.43 8.02 3hb7G1 GLY 26 HA2 -0.11 0.04 0.37 -0.51 4.01 3.80 3hb7G1 GLY 26 HA3 -0.16 0.03 0.31 -0.51 4.01 3.67 3hb7G1 GLY 27 H -0.08 0.33 -0.64 -0.55 8.43 7.49 3hb7G1 GLY 27 HA2 -0.03 -0.02 0.01 -0.51 4.01 3.47 3hb7G1 GLY 27 HA3 0.00 0.16 0.23 -0.51 4.01 3.89 3hb7G1 GLU 28 H -0.03 0.32 -0.36 -0.55 8.60 7.99 3hb7G1 GLU 28 HA -0.00 0.02 0.43 -0.75 4.29 3.98 3hb7G1 GLU 28 HB2 -0.02 0.20 0.17 -0.04 2.09 2.40 3hb7G1 GLU 28 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3hb7G1 GLU 28 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3hb7G1 GLU 28 HG3 0.01 -0.03 0.01 -0.04 2.34 2.30 3hb7G1 THR 29 H -0.05 0.33 -0.13 -0.55 8.28 7.88 3hb7G1 THR 29 HA -0.03 0.04 0.42 -0.75 4.39 4.06 3hb7G1 THR 29 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 3hb7G1 THR 29 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 3hb7G1 ILE 30 H -0.04 0.38 -0.28 -0.55 8.25 7.76 3hb7G1 ILE 30 HA -0.03 0.08 0.42 -0.75 4.18 3.90 3hb7G1 ILE 30 HB -0.02 0.00 0.10 -0.04 1.89 1.94 3hb7G1 ILE 30 HG12 -0.02 0.27 -0.07 -0.04 1.49 1.63 3hb7G1 ILE 30 HG13 -0.01 -0.07 -0.27 -0.04 1.21 0.82 3hb7G1 ILE 30 HG23 -0.07 0.04 -0.20 -0.04 0.93 0.66 3hb7G1 ILE 30 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.42 3hb7G1 ILE 31 H -0.02 0.42 -0.49 -0.55 8.25 7.60 3hb7G1 ILE 31 HA -0.05 0.01 0.17 -0.75 4.18 3.56 3hb7G1 ILE 31 HB -0.02 0.11 0.11 -0.04 1.89 2.05 3hb7G1 ILE 31 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.34 3hb7G1 ILE 31 HG13 -0.01 0.22 0.10 -0.04 1.21 1.48 3hb7G1 ILE 31 HG23 -0.04 -0.03 -0.14 -0.04 0.93 0.67 3hb7G1 ILE 31 HD13 0.00 -0.03 0.00 -0.04 0.88 0.82 3hb7G1 PRO 32 HA -0.02 0.07 0.52 -0.51 4.44 4.50 3hb7G1 PRO 32 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 3hb7G1 PRO 32 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 3hb7G1 PRO 32 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 3hb7G1 PRO 32 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3hb7G1 PRO 32 HD2 -0.02 0.40 0.01 -0.04 3.68 4.03 3hb7G1 PRO 32 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 3hb7G1 ASP 33 H -0.01 0.25 -0.18 -0.55 8.40 7.91 3hb7G1 ASP 33 HA 0.01 0.01 0.47 -0.75 4.63 4.37 3hb7G1 ASP 33 HB2 -0.01 0.22 0.21 -0.04 2.71 3.10 3hb7G1 ASP 33 HB3 0.01 -0.09 -0.02 -0.04 2.70 2.56 3hb7G1 LEU 34 H -0.02 0.71 -0.04 -0.55 8.37 8.48 3hb7G1 LEU 34 HA 0.07 -0.01 0.53 -0.75 4.35 4.18 3hb7G1 LEU 34 HB2 -0.09 0.10 0.09 -0.04 1.64 1.69 3hb7G1 LEU 34 HB3 -0.10 -0.02 -0.01 -0.04 1.64 1.47 3hb7G1 LEU 34 HG 0.00 0.15 0.04 -0.04 1.64 1.80 3hb7G1 LEU 34 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 3hb7G1 LEU 34 HD23 0.08 0.00 0.05 -0.04 0.89 0.98 3hb7G1 GLN 35 H -0.08 0.66 -0.12 -0.55 8.47 8.38 3hb7G1 GLN 35 HA -0.24 0.06 0.35 -0.75 4.36 3.77 3hb7G1 GLN 35 HB2 -0.04 0.07 0.25 -0.04 2.15 2.39 3hb7G1 GLN 35 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.91 3hb7G1 GLN 35 HG2 -0.13 0.15 0.03 -0.04 2.40 2.41 3hb7G1 GLN 35 HG3 -0.12 0.09 -0.03 -0.04 2.39 2.29 3hb7G1 GLN 35 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 3hb7G1 GLN 35 HE22 -0.03 0.15 0.06 -0.04 7.69 7.83 3hb7G1 LYS 36 H 0.02 0.45 -0.34 -0.55 8.42 8.00 3hb7G1 LYS 36 HA 0.08 -0.01 0.34 -0.75 4.32 3.98 3hb7G1 LYS 36 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 3hb7G1 LYS 36 HB3 0.05 0.22 0.21 -0.04 1.79 2.23 3hb7G1 LYS 36 HG2 0.07 -0.02 -0.22 -0.04 1.46 1.26 3hb7G1 LYS 36 HG3 0.05 -0.03 0.01 -0.04 1.46 1.44 3hb7G1 LYS 36 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 3hb7G1 LYS 36 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.52 3hb7G1 LYS 36 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 3hb7G1 LYS 36 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3hb7G1 ILE 37 H 0.13 0.45 -0.18 -0.55 8.25 8.10 3hb7G1 ILE 37 HA 0.29 -0.01 0.38 -0.75 4.18 4.09 3hb7G1 ILE 37 HB 0.14 0.03 0.12 -0.04 1.89 2.15 3hb7G1 ILE 37 HG12 0.32 0.01 -0.06 -0.04 1.49 1.72 3hb7G1 ILE 37 HG13 0.27 -0.02 0.03 -0.04 1.21 1.45 3hb7G1 ILE 37 HG23 0.31 0.07 -0.07 -0.04 0.93 1.20 3hb7G1 ILE 37 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 3hb7G1 PHE 38 H 0.44 0.58 -0.19 -0.55 8.34 8.61 3hb7G1 PHE 38 HA 0.06 -0.01 0.33 -0.75 4.62 4.25 3hb7G1 PHE 38 HB2 0.06 0.14 0.16 -0.04 3.15 3.46 3hb7G1 PHE 38 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.98 3hb7G1 PHE 38 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 3hb7G1 PHE 38 HE2 0.07 0.03 -0.18 -0.04 7.38 7.26 3hb7G1 PHE 38 HZ 0.06 -0.03 -0.09 -0.04 7.32 7.21 3hb7G1 GLU 39 H 0.23 0.52 -0.17 -0.55 8.60 8.63 3hb7G1 GLU 39 HA 0.11 0.01 0.33 -0.75 4.29 3.99 3hb7G1 TRP 40 H 0.35 0.49 -0.14 -0.55 7.97 8.11 3hb7G1 TRP 40 HA 0.01 -0.00 0.35 -0.75 4.62 4.23 3hb7G1 TRP 40 HB2 0.04 -0.05 0.06 -0.04 3.23 3.24 3hb7G1 TRP 40 HB3 0.05 0.09 0.13 -0.04 3.23 3.46 3hb7G1 TRP 40 HD1 0.01 -0.04 -0.02 -0.04 7.22 7.13 3hb7G1 TRP 40 HE1 0.00 0.02 -0.05 -0.04 10.20 10.13 3hb7G1 TRP 40 HE3 0.05 0.08 -0.05 -0.04 7.59 7.63 3hb7G1 TRP 40 HZ2 -0.15 0.06 -0.03 -0.04 7.44 7.28 3hb7G1 TRP 40 HZ3 0.17 -0.04 -0.12 -0.04 7.13 7.10 3hb7G1 TRP 40 HH2 -0.72 0.02 -0.09 -0.04 7.19 6.35 3hb7G1 VAL 41 H 0.14 0.51 -0.13 -0.55 8.24 8.21 3hb7G1 VAL 41 HA -0.99 0.03 0.44 -0.75 4.13 2.86 3hb7G1 VAL 41 HB -0.12 0.05 0.08 -0.04 2.12 2.09 3hb7G1 VAL 41 HG13 -0.27 -0.02 -0.25 -0.04 0.97 0.40 3hb7G1 VAL 41 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 3hb7G1 ARG 42 H -0.09 0.54 -0.11 -0.55 8.46 8.25 3hb7G1 ARG 42 HA -0.14 0.04 0.51 -0.75 4.34 3.99 3hb7G1 ARG 42 HB2 -0.01 0.12 0.15 -0.04 1.90 2.11 3hb7G1 ARG 42 HB3 -0.04 -0.08 -0.01 -0.04 1.80 1.64 3hb7G1 ARG 42 HG2 -0.06 -0.08 0.04 -0.04 1.67 1.53 3hb7G1 ARG 42 HG3 -0.09 -0.02 0.04 -0.04 1.67 1.56 3hb7G1 ARG 42 HD2 0.09 0.08 -0.13 -0.04 3.22 3.21 3hb7G1 ARG 42 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 3hb7G1 GLY 43 H -0.11 0.50 -0.20 -0.55 8.43 8.07 3hb7G1 GLY 43 HA2 -0.07 -0.07 0.45 -0.51 4.01 3.81 3hb7G1 GLY 43 HA3 -0.08 -0.05 0.28 -0.51 4.01 3.66 3hb7G1 ARG 44 H -0.39 0.26 -0.48 -0.55 8.46 7.30 3hb7G1 ARG 44 HA -0.26 -0.13 0.26 -0.75 4.34 3.46 3hb7G1 ARG 44 HB2 -0.83 0.13 0.23 -0.04 1.90 1.39 3hb7G1 ARG 44 HB3 -0.50 0.02 -0.05 -0.04 1.80 1.23 3hb7G1 ARG 44 HG2 -0.33 -0.04 0.09 -0.04 1.67 1.35 3hb7G1 ARG 44 HG3 -0.63 -0.05 0.04 -0.04 1.67 0.99 3hb7G1 ARG 44 HD2 -1.55 -0.05 -0.04 -0.04 3.22 1.54 3hb7G1 ARG 44 HD3 -0.74 -0.02 -0.03 -0.04 3.22 2.39 3hb7G1 GLU 45 H -0.14 0.02 0.22 -0.55 8.60 8.15 3hb7G1 GLU 45 HA -0.11 0.11 0.78 -0.75 4.29 4.32 3hb7G1 GLY 46 H -0.09 0.08 0.19 -0.55 8.43 8.07 3hb7G1 GLY 46 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.77 3hb7G1 GLY 46 HA3 -0.09 0.12 0.75 -0.51 4.01 4.28 3hb7G1 ASP 47 H -0.05 0.13 0.11 -0.55 8.40 8.04 3hb7G1 ASP 47 HA -0.10 0.32 0.93 -0.75 4.63 5.02 3hb7G1 ASP 47 HB2 -0.02 -0.09 0.03 -0.04 2.71 2.58 3hb7G1 ASP 47 HB3 0.08 0.05 0.16 -0.04 2.70 2.95 3hb7G1 ASP 48 H -0.13 0.14 -0.10 -0.55 8.40 7.77 3hb7G1 ASP 48 HA 0.01 0.14 0.61 -0.75 4.63 4.63 3hb7G1 ASP 48 HB2 -0.41 0.01 0.07 -0.04 2.71 2.33 3hb7G1 ASP 48 HB3 -0.32 0.02 0.04 -0.04 2.70 2.40 3hb7G1 ILE 49 H -0.19 0.17 -0.20 -0.55 8.25 7.49 3hb7G1 ILE 49 HA 0.05 0.30 1.03 -0.75 4.18 4.81 3hb7G1 ILE 49 HB -0.38 0.03 -0.00 -0.04 1.89 1.49 3hb7G1 ILE 49 HG12 -0.39 0.04 -0.21 -0.04 1.49 0.88 3hb7G1 ILE 49 HG13 -0.81 -0.16 -0.51 -0.04 1.21 -0.30 3hb7G1 ILE 49 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.76 3hb7G1 ILE 49 HD13 -1.38 0.01 -0.11 -0.04 0.88 -0.64 3hb7G1 HIS 50 H 0.18 0.49 0.35 -0.55 8.41 8.88 3hb7G1 HIS 50 HA -0.06 0.16 0.91 -0.75 4.63 4.88 3hb7G1 HIS 50 HB2 0.06 -0.02 0.15 -0.04 3.26 3.41 3hb7G1 HIS 50 HB3 0.08 -0.00 -0.07 -0.04 3.20 3.16 3hb7G1 HIS 50 HD2 -0.04 -0.06 -0.65 -0.04 6.97 6.17 3hb7G1 HIS 50 HE1 -0.08 -0.04 -0.00 -0.04 7.75 7.58 3hb7G1 LEU 51 H -0.10 0.20 0.18 -0.55 8.37 8.10 3hb7G1 LEU 51 HA -0.19 0.17 0.95 -0.75 4.35 4.52 3hb7G1 LEU 51 HB2 -0.25 -0.01 0.16 -0.04 1.64 1.50 3hb7G1 LEU 51 HB3 -0.56 0.00 -0.07 -0.04 1.64 0.98 3hb7G1 LEU 51 HG -0.29 0.02 -0.09 -0.04 1.64 1.25 3hb7G1 LEU 51 HD13 -0.87 -0.01 -0.05 -0.04 0.93 -0.04 3hb7G1 LEU 51 HD23 -0.38 -0.00 -0.08 -0.04 0.89 0.40 3hb7G1 VAL 52 H -0.26 0.64 0.32 -0.55 8.24 8.40 3hb7G1 VAL 52 HA -0.17 0.28 0.99 -0.75 4.13 4.47 3hb7G1 VAL 52 HB -0.10 0.01 0.01 -0.04 2.12 2.00 3hb7G1 VAL 52 HG13 -0.12 -0.02 -0.26 -0.04 0.97 0.52 3hb7G1 VAL 52 HG23 0.00 -0.01 -0.29 -0.04 0.95 0.61 3hb7G1 HIS 53 H -0.06 0.72 0.34 -0.55 8.41 8.86 3hb7G1 HIS 53 HA -0.10 0.14 1.02 -0.75 4.63 4.93 3hb7G1 HIS 53 HB2 -0.35 -0.02 0.15 -0.04 3.26 3.00 3hb7G1 HIS 53 HB3 -0.68 0.01 0.02 -0.04 3.20 2.51 3hb7G1 HIS 53 HD2 -0.24 0.18 -0.21 -0.04 6.97 6.66 3hb7G1 HIS 53 HE1 -0.15 0.06 -0.19 -0.04 7.75 7.43 3hb7G1 ILE 54 H 0.13 0.66 0.43 -0.55 8.25 8.92 3hb7G1 ILE 54 HA 0.08 0.29 1.10 -0.75 4.18 4.90 3hb7G1 ILE 54 HB 0.06 0.02 0.17 -0.04 1.89 2.10 3hb7G1 ILE 54 HG12 -0.05 0.01 -0.13 -0.04 1.49 1.28 3hb7G1 ILE 54 HG13 -0.03 -0.05 -0.51 -0.04 1.21 0.58 3hb7G1 ILE 54 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 3hb7G1 ILE 54 HD13 -0.06 -0.02 -0.16 -0.04 0.88 0.60 3hb7G1 GLN 55 H 0.08 0.61 0.37 -0.55 8.47 8.99 3hb7G1 GLN 55 HA 0.09 0.07 1.10 -0.75 4.36 4.86 3hb7G1 GLN 55 HB2 -0.28 0.25 0.02 -0.04 2.15 2.10 3hb7G1 GLN 55 HB3 -0.42 -0.03 -0.10 -0.04 2.02 1.43 3hb7G1 GLN 55 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 3hb7G1 GLN 55 HG3 -0.10 -0.07 -0.14 -0.04 2.39 2.03 3hb7G1 GLN 55 HE21 -0.14 -0.02 -0.08 -0.04 6.97 6.69 3hb7G1 GLN 55 HE22 -0.02 -0.02 -0.13 -0.04 7.69 7.48 3hb7G1 GLU 56 H 0.15 0.11 0.14 -0.55 8.60 8.45 3hb7G1 GLU 56 HA 0.06 0.23 0.64 -0.75 4.29 4.46 3hb7G1 GLU 56 HB2 0.28 -0.03 0.15 -0.04 2.09 2.45 3hb7G1 GLU 56 HB3 0.35 0.03 0.00 -0.04 1.99 2.33 3hb7G1 GLU 56 HG2 0.20 0.06 -0.09 -0.04 2.34 2.46 3hb7G1 GLU 56 HG3 0.34 -0.02 -0.01 -0.04 2.34 2.61 3hb7G1 ALA 57 H -0.05 0.62 0.23 -0.55 8.40 8.65 3hb7G1 ALA 57 HA -0.01 0.13 0.52 -0.75 4.34 4.23 3hb7G1 ALA 57 HB3 -0.05 -0.03 0.05 -0.04 1.41 1.35 3hb7G1 HIS 58 H 0.21 0.81 0.24 -0.55 8.41 9.12 3hb7G1 HIS 58 HA -0.11 0.03 0.53 -0.75 4.63 4.32 3hb7G1 HIS 58 HB2 0.03 0.13 0.03 -0.04 3.26 3.40 3hb7G1 HIS 58 HB3 -0.29 -0.07 0.14 -0.04 3.20 2.95 3hb7G1 HIS 58 HD2 -0.10 0.02 -0.01 -0.04 6.97 6.83 3hb7G1 HIS 58 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.55 3hb7G1 ARG 59 H -0.08 0.07 0.24 -0.55 8.46 8.14 3hb7G1 ARG 59 HA 0.02 0.22 0.95 -0.75 4.34 4.78 3hb7G1 ARG 59 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 3hb7G1 ARG 59 HB3 -0.05 0.13 0.06 -0.04 1.80 1.90 3hb7G1 ARG 59 HG2 -0.11 -0.01 0.08 -0.04 1.67 1.60 3hb7G1 ARG 59 HG3 -0.06 -0.12 -0.30 -0.04 1.67 1.15 3hb7G1 ARG 59 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 3hb7G1 ARG 59 HD3 -0.06 0.07 -0.00 -0.04 3.22 3.18 3hb7G1 LYS 60 H 0.04 0.19 0.17 -0.55 8.42 8.26 3hb7G1 LYS 60 HA 0.15 0.07 0.15 -0.75 4.32 3.94 3hb7G1 ASN 61 H 0.02 0.02 -0.22 -0.55 8.53 7.81 3hb7G1 ASN 61 HA 0.08 0.26 0.81 -0.75 4.76 5.15 3hb7G1 ASP 62 H -0.05 0.55 -0.40 -0.55 8.40 7.96 3hb7G1 ASP 62 HA -0.16 0.00 0.43 -0.75 4.63 4.15 3hb7G1 ASP 62 HB2 -0.36 0.39 0.26 -0.04 2.71 2.96 3hb7G1 ASP 62 HB3 -1.15 -0.06 0.10 -0.04 2.70 1.54 3hb7G1 ALA 63 H -0.14 0.16 0.22 -0.55 8.40 8.10 3hb7G1 ALA 63 HA -0.04 0.19 0.56 -0.75 4.34 4.29 3hb7G1 ALA 63 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3hb7G1 ASP 64 H -0.22 0.03 -0.23 -0.55 8.40 7.43 3hb7G1 ASP 64 HA -0.03 0.12 0.65 -0.75 4.63 4.62 3hb7G1 ASP 64 HB2 -0.08 -0.04 0.12 -0.04 2.71 2.66 3hb7G1 ASP 64 HB3 0.00 0.09 -0.11 -0.04 2.70 2.64 3hb7G1 PHE 65 H -0.20 0.27 -0.35 -0.55 8.34 7.51 3hb7G1 PHE 65 HA 0.02 0.15 -0.06 -0.75 4.62 3.98 3hb7G1 PHE 65 HB2 0.01 0.09 0.04 -0.04 3.15 3.25 3hb7G1 PHE 65 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 3hb7G1 PHE 65 HD2 -0.03 0.11 -0.14 -0.04 7.28 7.19 3hb7G1 PHE 65 HE2 -0.33 0.12 0.01 -0.04 7.38 7.14 3hb7G1 PHE 65 HZ -0.13 0.01 -0.11 -0.04 7.32 7.05 3hb7G1 ARG 66 H 0.08 0.05 -1.00 -0.55 8.46 7.04 3hb7G1 ARG 66 HA 0.07 0.02 0.31 -0.75 4.34 3.99 3hb7G1 VAL 67 H 0.06 0.41 -0.05 -0.55 8.24 8.12 3hb7G1 VAL 67 HA 0.05 0.02 0.66 -0.75 4.13 4.10 3hb7G1 VAL 67 HB 0.06 0.07 0.12 -0.04 2.12 2.33 3hb7G1 VAL 67 HG13 0.06 -0.04 -0.06 -0.04 0.97 0.89 3hb7G1 VAL 67 HG23 0.02 -0.03 0.08 -0.04 0.95 0.97 3hb7G1 ARG 68 H 0.15 0.25 -0.24 -0.55 8.46 8.07 3hb7G1 ARG 68 HA 0.07 0.16 0.82 -0.75 4.34 4.63 3hb7G1 PRO 69 HA 0.00 0.05 0.52 -0.51 4.44 4.49 3hb7G1 PRO 69 HB2 -0.01 0.05 -0.13 -0.04 2.28 2.15 3hb7G1 PRO 69 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 3hb7G1 PRO 69 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 3hb7G1 PRO 69 HG3 0.02 0.04 0.05 -0.04 2.03 2.09 3hb7G1 PRO 69 HD2 -0.05 0.06 0.11 -0.04 3.68 3.75 3hb7G1 PRO 69 HD3 0.02 0.13 0.19 -0.04 3.65 3.95 3hb7G1 LEU 70 H -0.21 0.08 0.16 -0.55 8.37 7.86 3hb7G1 LEU 70 HA -1.64 0.01 0.38 -0.75 4.35 2.34 3hb7G1 LEU 70 HB2 -1.22 0.03 0.11 -0.04 1.64 0.52 3hb7G1 LEU 70 HB3 -0.42 0.00 0.20 -0.04 1.64 1.38 3hb7G1 LEU 70 HG -0.23 0.00 -0.01 -0.04 1.64 1.37 3hb7G1 LEU 70 HD13 -0.17 0.02 -0.64 -0.04 0.93 0.09 3hb7G1 LEU 70 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.50 3hb7G1 HIS 71 H -0.34 0.31 0.17 -0.55 8.41 8.01 3hb7G1 HIS 71 HA -0.13 -0.01 0.24 -0.75 4.63 3.97 3hb7G1 HIS 71 HB2 -0.15 -0.09 0.01 -0.04 3.26 2.99 3hb7G1 HIS 71 HB3 -0.07 0.21 -0.17 -0.04 3.20 3.12 3hb7G1 HIS 71 HD2 -0.03 -0.02 -0.26 -0.04 6.97 6.61 3hb7G1 HIS 71 HE1 -0.01 -0.06 -0.17 -0.04 7.75 7.47 3hb7G1 ALA 72 H -0.08 0.10 -0.03 -0.55 8.40 7.84 3hb7G1 ALA 72 HA -0.12 -0.02 0.11 -0.75 4.34 3.56 3hb7G1 ALA 72 HB3 -0.13 0.11 -0.18 -0.04 1.41 1.18 3hb7G1 VAL 73 H -0.03 -0.04 -0.23 -0.55 8.24 7.38 3hb7G1 VAL 73 HA 0.11 0.20 0.59 -0.75 4.13 4.26 3hb7G1 VAL 73 HB 0.01 -0.13 -0.02 -0.04 2.12 1.95 3hb7G1 VAL 73 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 3hb7G1 VAL 73 HG23 0.09 0.00 -0.21 -0.04 0.95 0.79 3hb7G1 LYS 74 H 0.03 0.82 0.16 -0.55 8.42 8.88 3hb7G1 LYS 74 HA -0.03 0.02 0.26 -0.75 4.32 3.82 3hb7G1 LYS 74 HB2 -0.02 0.17 -0.03 -0.04 1.87 1.95 3hb7G1 LYS 74 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.79 3hb7G1 LYS 74 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.12 3hb7G1 LYS 74 HG3 -0.03 0.00 0.00 -0.04 1.46 1.40 3hb7G1 LYS 74 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3hb7G1 LYS 74 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.53 3hb7G1 LYS 74 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3hb7G1 LYS 74 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 3hb7G1 GLY 75 H -0.03 0.18 0.13 -0.55 8.43 8.16 3hb7G1 GLY 75 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3hb7G1 GLY 75 HA3 0.01 0.10 0.45 -0.51 4.01 4.06 3hb7G1 THR 76 H 0.00 0.40 -0.56 -0.55 8.28 7.58 3hb7G1 THR 76 HA 0.07 0.17 0.66 -0.75 4.39 4.54 3hb7G1 THR 76 HB 0.07 -0.09 0.13 -0.04 4.32 4.38 3hb7G1 THR 76 HG23 0.02 0.06 -0.15 -0.04 1.22 1.12 3hb7G1 TRP 77 H 0.25 0.17 0.16 -0.55 7.97 8.00 3hb7G1 TRP 77 HA -0.02 0.16 0.44 -0.75 4.62 4.45 3hb7G1 TRP 77 HB2 -0.01 0.06 0.12 -0.04 3.23 3.35 3hb7G1 TRP 77 HB3 -0.02 -0.05 0.14 -0.04 3.23 3.26 3hb7G1 TRP 77 HD1 -0.02 -0.03 -0.19 -0.04 7.22 6.93 3hb7G1 TRP 77 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 3hb7G1 TRP 77 HE3 -0.00 0.00 0.01 -0.04 7.59 7.56 3hb7G1 TRP 77 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 3hb7G1 TRP 77 HZ3 -0.02 0.02 -0.01 -0.04 7.13 7.08 3hb7G1 TRP 77 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 3hb7G1 GLY 78 H 0.11 0.05 -0.12 -0.55 8.43 7.92 3hb7G1 GLY 78 HA2 -0.16 0.09 0.27 -0.51 4.01 3.71 3hb7G1 GLY 78 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.70 3hb7G1 SER 79 H -0.10 0.06 -0.40 -0.55 8.46 7.47 3hb7G1 SER 79 HA -0.19 0.06 0.55 -0.75 4.49 4.16 3hb7G1 SER 79 HB2 -0.08 -0.16 -0.33 -0.04 3.95 3.34 3hb7G1 SER 79 HB3 -0.09 0.09 -0.05 -0.04 3.93 3.84 3hb7G1 ASP 80 H -0.29 0.22 -0.44 -0.55 8.40 7.35 3hb7G1 ASP 80 HA -0.42 0.02 0.39 -0.75 4.63 3.86 3hb7G1 ASP 80 HB2 -0.16 0.02 0.07 -0.04 2.71 2.60 3hb7G1 ASP 80 HB3 -0.48 0.06 0.05 -0.04 2.70 2.28 3hb7G1 PHE 81 H -0.40 0.08 0.13 -0.55 8.34 7.60 3hb7G1 PHE 81 HA -0.08 0.05 0.53 -0.75 4.62 4.37 3hb7G1 PHE 81 HB2 -0.45 -0.02 0.02 -0.04 3.15 2.66 3hb7G1 PHE 81 HB3 -0.13 0.13 -0.02 -0.04 3.06 3.00 3hb7G1 PHE 81 HD2 -0.30 -0.01 0.04 -0.04 7.28 6.98 3hb7G1 PHE 81 HE2 -0.11 0.01 -0.16 -0.04 7.38 7.09 3hb7G1 PHE 81 HZ -0.07 -0.01 -0.22 -0.04 7.32 6.98 3hb7G1 ILE 82 H 0.10 0.14 0.13 -0.55 8.25 8.07 3hb7G1 ILE 82 HA -0.05 0.12 0.40 -0.75 4.18 3.89 3hb7G1 ILE 82 HB 0.03 -0.04 0.07 -0.04 1.89 1.91 3hb7G1 ILE 82 HG12 0.07 0.06 0.00 -0.04 1.49 1.59 3hb7G1 ILE 82 HG13 0.04 -0.31 -0.32 -0.04 1.21 0.58 3hb7G1 ILE 82 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 3hb7G1 ILE 82 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 3hb7G1 PRO 83 HA 0.11 0.15 0.33 -0.51 4.44 4.52 3hb7G1 PRO 83 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 3hb7G1 PRO 83 HB3 0.03 0.05 0.06 -0.04 2.02 2.13 3hb7G1 PRO 83 HG2 0.12 0.02 0.08 -0.04 2.03 2.21 3hb7G1 PRO 83 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 3hb7G1 PRO 83 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 3hb7G1 PRO 83 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 3hb7G1 GLU 84 H 0.04 0.09 -0.14 -0.55 8.60 8.04 3hb7G1 GLU 84 HA 0.01 0.08 0.39 -0.75 4.29 4.01 3hb7G1 GLU 84 HB2 -0.02 -0.01 -0.05 -0.04 2.09 1.97 3hb7G1 GLU 84 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 3hb7G1 GLU 84 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.30 3hb7G1 GLU 84 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 3hb7G1 LEU 85 H 0.03 0.13 -0.66 -0.55 8.37 7.32 3hb7G1 LEU 85 HA -0.25 0.23 0.78 -0.75 4.35 4.37 3hb7G1 LEU 85 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.52 3hb7G1 LEU 85 HB3 -0.08 -0.00 0.07 -0.04 1.64 1.59 3hb7G1 LEU 85 HG -0.17 -0.12 -0.38 -0.04 1.64 0.93 3hb7G1 LEU 85 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.70 3hb7G1 LEU 85 HD23 -0.88 0.04 -0.21 -0.04 0.89 -0.21 3hb7G1 TYR 86 H 0.16 0.29 -0.35 -0.55 8.29 7.84 3hb7G1 TYR 86 HA -0.06 0.07 0.51 -0.75 4.56 4.32 3hb7G1 TYR 86 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 3hb7G1 TYR 86 HB3 0.00 -0.00 -0.02 -0.04 2.98 2.92 3hb7G1 TYR 86 HD2 0.01 0.14 -0.22 -0.04 7.15 7.05 3hb7G1 TYR 86 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 3hb7G1 PRO 87 HA -0.38 0.05 0.29 -0.51 4.44 3.89 3hb7G1 PRO 87 HB2 -0.41 -0.01 -0.13 -0.04 2.28 1.69 3hb7G1 PRO 87 HB3 -0.75 0.08 0.00 -0.04 2.02 1.31 3hb7G1 PRO 87 HG2 -0.99 -0.02 0.02 -0.04 2.03 1.01 3hb7G1 PRO 87 HG3 -1.89 0.05 0.03 -0.04 2.03 0.18 3hb7G1 PRO 87 HD2 -1.61 0.05 0.16 -0.04 3.68 2.24 3hb7G1 PRO 87 HD3 -0.94 0.21 0.25 -0.04 3.65 3.13 3hb7G1 GLN 88 H -0.06 0.17 0.16 -0.55 8.47 8.19 3hb7G1 GLN 88 HA 0.02 0.18 0.95 -0.75 4.36 4.76 3hb7G1 GLN 88 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.16 3hb7G1 GLN 88 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 3hb7G1 GLN 88 HG2 0.06 0.10 -0.17 -0.04 2.40 2.35 3hb7G1 GLN 88 HG3 0.06 0.06 -0.21 -0.04 2.39 2.26 3hb7G1 GLN 88 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 3hb7G1 GLN 88 HE22 0.07 0.06 -0.06 -0.04 7.69 7.72 3hb7G1 GLU 89 H 0.01 0.15 0.11 -0.55 8.60 8.33 3hb7G1 GLU 89 HA 0.00 0.03 0.40 -0.75 4.29 3.97 3hb7G1 ASP 90 H -0.01 0.06 -0.01 -0.55 8.40 7.89 3hb7G1 ASP 90 HA 0.02 0.17 0.53 -0.75 4.63 4.59 3hb7G1 ASP 90 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 3hb7G1 ASP 90 HB3 -0.00 0.02 0.18 -0.04 2.70 2.85 3hb7G1 GLU 91 H -0.01 0.69 -0.09 -0.55 8.60 8.63 3hb7G1 GLU 91 HA 0.00 0.06 0.71 -0.75 4.29 4.31 3hb7G1 GLU 91 HB2 0.03 -0.11 0.14 -0.04 2.09 2.11 3hb7G1 GLU 91 HB3 0.07 0.11 0.06 -0.04 1.99 2.19 3hb7G1 GLU 91 HG2 -0.06 0.03 0.07 -0.04 2.34 2.34 3hb7G1 GLU 91 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 3hb7G1 TYR 92 H 0.09 0.17 0.30 -0.55 8.29 8.29 3hb7G1 TYR 92 HA -0.09 0.05 0.46 -0.75 4.56 4.23 3hb7G1 TYR 92 HB2 -0.31 0.07 0.17 -0.04 3.06 2.95 3hb7G1 TYR 92 HB3 -0.58 -0.07 0.05 -0.04 2.98 2.34 3hb7G1 TYR 92 HD2 -0.31 -0.00 -0.09 -0.04 7.15 6.70 3hb7G1 TYR 92 HE2 -0.05 -0.06 -0.04 -0.04 6.85 6.66 3hb7G1 ILE 93 H -0.69 0.18 0.24 -0.55 8.25 7.44 3hb7G1 ILE 93 HA -0.09 0.26 1.08 -0.75 4.18 4.68 3hb7G1 ILE 93 HB -0.19 -0.04 0.12 -0.04 1.89 1.73 3hb7G1 ILE 93 HG12 -0.16 0.01 -0.06 -0.04 1.49 1.23 3hb7G1 ILE 93 HG13 -0.14 0.17 -0.19 -0.04 1.21 1.00 3hb7G1 ILE 93 HG23 0.07 -0.03 -0.19 -0.04 0.93 0.75 3hb7G1 ILE 93 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 3hb7G1 VAL 94 H -0.04 0.84 0.42 -0.55 8.24 8.91 3hb7G1 VAL 94 HA -0.12 0.13 1.01 -0.75 4.13 4.39 3hb7G1 VAL 94 HB -0.04 -0.00 0.08 -0.04 2.12 2.11 3hb7G1 VAL 94 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3hb7G1 VAL 94 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 3hb7G1 GLN 95 H -0.05 0.15 0.17 -0.55 8.47 8.20 3hb7G1 GLN 95 HA -0.02 0.26 0.95 -0.75 4.36 4.80 3hb7G1 GLN 95 HB2 -0.04 -0.04 0.15 -0.04 2.15 2.18 3hb7G1 GLN 95 HB3 -0.04 0.03 -0.05 -0.04 2.02 1.92 3hb7G1 GLN 95 HG2 -0.05 0.00 -0.02 -0.04 2.40 2.29 3hb7G1 GLN 95 HG3 -0.05 0.04 -0.09 -0.04 2.39 2.25 3hb7G1 GLN 95 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.83 3hb7G1 GLN 95 HE22 -0.05 -0.03 -0.24 -0.04 7.69 7.33 3hb7G1 LYS 96 H -0.02 0.65 0.32 -0.55 8.42 8.82 3hb7G1 LYS 96 HA -0.03 0.19 0.93 -0.75 4.32 4.66 3hb7G1 LYS 96 HB2 0.00 0.05 -0.07 -0.04 1.87 1.82 3hb7G1 LYS 96 HB3 -0.00 0.00 -0.31 -0.04 1.79 1.43 3hb7G1 LYS 96 HG2 0.03 -0.03 -0.39 -0.04 1.46 1.03 3hb7G1 LYS 96 HG3 0.02 -0.08 -0.29 -0.04 1.46 1.07 3hb7G1 LYS 96 HD2 0.05 0.36 -0.36 -0.04 1.69 1.70 3hb7G1 LYS 96 HD3 0.03 -0.11 -0.42 -0.04 1.68 1.14 3hb7G1 LYS 96 HE2 0.06 -0.04 -0.18 -0.04 2.99 2.79 3hb7G1 LYS 96 HE3 0.09 -0.12 -0.26 -0.04 2.99 2.65 3hb7G1 ARG 97 H -0.08 0.21 0.15 -0.55 8.46 8.19 3hb7G1 ARG 97 HA -0.52 0.16 0.92 -0.75 4.34 4.15 3hb7G1 ARG 97 HB2 -0.19 0.03 0.05 -0.04 1.90 1.75 3hb7G1 ARG 97 HB3 -0.37 -0.11 0.17 -0.04 1.80 1.44 3hb7G1 ARG 97 HG2 -0.22 0.15 -0.07 -0.04 1.67 1.49 3hb7G1 ARG 97 HG3 -0.13 0.02 -0.19 -0.04 1.67 1.33 3hb7G1 ARG 97 HD2 -0.11 0.03 0.00 -0.04 3.22 3.10 3hb7G1 ARG 97 HD3 -0.13 0.06 0.01 -0.04 3.22 3.12 3hb7G1 ARG 98 H -0.06 0.16 0.04 -0.55 8.46 8.05 3hb7G1 ARG 98 HA -0.13 0.19 0.73 -0.75 4.34 4.37 3hb7G1 ARG 98 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 3hb7G1 ARG 98 HB3 -0.07 -0.14 0.15 -0.04 1.80 1.69 3hb7G1 ARG 98 HG2 -0.06 -0.04 -0.33 -0.04 1.67 1.20 3hb7G1 ARG 98 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 3hb7G1 ARG 98 HD2 -0.13 -0.03 0.05 -0.04 3.22 3.07 3hb7G1 ARG 98 HD3 -0.13 0.18 0.13 -0.04 3.22 3.36 3hb7G1 HIS 99 H -0.17 0.12 0.09 -0.55 8.41 7.91 3hb7G1 HIS 99 HA 0.01 0.08 0.15 -0.75 4.63 4.12 3hb7G1 HIS 99 HB2 0.02 -0.04 0.08 -0.04 3.26 3.27 3hb7G1 HIS 99 HB3 0.00 0.00 -0.15 -0.04 3.20 3.01 3hb7G1 HIS 99 HD2 -0.03 0.03 -0.09 -0.04 6.97 6.83 3hb7G1 HIS 99 HE1 -0.02 0.05 -0.02 -0.04 7.75 7.72 3hb7G1 SER 100 H 0.12 0.01 -0.11 -0.55 8.46 7.93 3hb7G1 SER 100 HA 0.12 0.16 0.57 -0.75 4.49 4.59 3hb7G1 SER 100 HB2 0.12 0.09 -0.12 -0.04 3.95 3.99 3hb7G1 SER 100 HB3 0.10 -0.04 0.01 -0.04 3.93 3.96 3hb7G1 GLY 101 H 0.09 0.18 0.12 -0.55 8.43 8.27 3hb7G1 GLY 101 HA2 -0.03 0.12 0.28 -0.51 4.01 3.88 3hb7G1 GLY 101 HA3 -0.11 0.07 0.20 -0.51 4.01 3.66 3hb7G1 PHE 102 H 0.26 0.04 -0.27 -0.55 8.34 7.82 3hb7G1 PHE 102 HA 0.02 0.04 0.68 -0.75 4.62 4.61 3hb7G1 PHE 102 HB2 0.01 -0.01 -0.07 -0.04 3.15 3.04 3hb7G1 PHE 102 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 3hb7G1 PHE 102 HD2 0.04 -0.10 -0.04 -0.04 7.28 7.14 3hb7G1 PHE 102 HE2 0.01 0.10 -0.12 -0.04 7.38 7.32 3hb7G1 PHE 102 HZ -0.14 0.09 -0.14 -0.04 7.32 7.09 3hb7G1 ALA 103 H 0.08 0.30 -0.41 -0.55 8.40 7.83 3hb7G1 ALA 103 HA -0.12 0.05 0.16 -0.75 4.34 3.67 3hb7G1 ALA 103 HB3 -0.05 0.01 0.02 -0.04 1.41 1.34 3hb7G1 HIS 104 H -0.20 0.18 0.27 -0.55 8.41 8.11 3hb7G1 HIS 104 HA 0.02 0.03 0.37 -0.75 4.63 4.29 3hb7G1 HIS 104 HB2 -0.02 0.12 0.24 -0.04 3.26 3.55 3hb7G1 HIS 104 HB3 -0.01 -0.01 0.22 -0.04 3.20 3.36 3hb7G1 HIS 104 HD2 -0.04 -0.00 -0.22 -0.04 6.97 6.66 3hb7G1 HIS 104 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 3hb7G1 THR 105 H 0.05 0.28 -0.22 -0.55 8.28 7.85 3hb7G1 THR 105 HA 0.05 0.25 0.90 -0.75 4.39 4.83 3hb7G1 THR 105 HB 0.01 -0.11 0.11 -0.04 4.32 4.29 3hb7G1 THR 105 HG23 0.02 0.08 -0.40 -0.04 1.22 0.87 3hb7G1 ASP 106 H 0.05 0.22 0.13 -0.55 8.40 8.25 3hb7G1 ASP 106 HA 0.08 0.18 0.88 -0.75 4.63 5.01 3hb7G1 ASP 106 HB2 0.10 0.01 0.17 -0.04 2.71 2.94 3hb7G1 ASP 106 HB3 0.08 0.05 0.06 -0.04 2.70 2.85 3hb7G1 LEU 107 H 0.01 0.18 -0.25 -0.55 8.37 7.76 3hb7G1 LEU 107 HA 0.03 0.11 0.34 -0.75 4.35 4.07 3hb7G1 LEU 107 HB2 -0.18 0.07 -0.03 -0.04 1.64 1.46 3hb7G1 LEU 107 HB3 -0.33 -0.01 -0.03 -0.04 1.64 1.23 3hb7G1 LEU 107 HG -0.47 0.03 -0.42 -0.04 1.64 0.74 3hb7G1 LEU 107 HD13 -0.16 0.01 -0.12 -0.04 0.93 0.62 3hb7G1 LEU 107 HD23 -1.21 -0.01 -0.30 -0.04 0.89 -0.66 3hb7G1 ASP 108 H 0.14 0.13 -0.16 -0.55 8.40 7.96 3hb7G1 ASP 108 HA 0.30 0.13 0.35 -0.75 4.63 4.65 3hb7G1 ASP 108 HB2 0.45 -0.01 0.05 -0.04 2.71 3.17 3hb7G1 ASP 108 HB3 0.19 -0.02 0.04 -0.04 2.70 2.88 3hb7G1 LEU 109 H 0.11 0.05 -0.34 -0.55 8.37 7.64 3hb7G1 LEU 109 HA 0.07 0.08 0.41 -0.75 4.35 4.15 3hb7G1 LEU 109 HB2 0.06 -0.02 0.08 -0.04 1.64 1.73 3hb7G1 LEU 109 HB3 0.08 0.09 0.12 -0.04 1.64 1.89 3hb7G1 LEU 109 HG 0.04 0.03 -0.20 -0.04 1.64 1.47 3hb7G1 LEU 109 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 3hb7G1 LEU 109 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 3hb7G1 TYR 110 H 0.14 0.42 -0.18 -0.55 8.29 8.12 3hb7G1 TYR 110 HA -0.14 0.02 0.42 -0.75 4.56 4.11 3hb7G1 TYR 110 HB2 -0.28 -0.03 0.08 -0.04 3.06 2.80 3hb7G1 TYR 110 HB3 -0.10 0.09 0.14 -0.04 2.98 3.07 3hb7G1 TYR 110 HD2 -0.46 -0.00 -0.12 -0.04 7.15 6.53 3hb7G1 TYR 110 HE2 -0.15 0.02 -0.07 -0.04 6.85 6.61 3hb7G1 LEU 111 H 0.10 0.51 -0.13 -0.55 8.37 8.30 3hb7G1 LEU 111 HA -0.15 0.02 0.33 -0.75 4.35 3.80 3hb7G1 LEU 111 HB2 0.06 0.06 0.13 -0.04 1.64 1.86 3hb7G1 LEU 111 HB3 0.05 0.10 -0.09 -0.04 1.64 1.66 3hb7G1 LEU 111 HG -0.36 0.04 -0.12 -0.04 1.64 1.16 3hb7G1 LEU 111 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 3hb7G1 LEU 111 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.46 3hb7G1 LYS 112 H 0.08 0.49 -0.18 -0.55 8.42 8.25 3hb7G1 LYS 112 HA 0.05 0.08 0.50 -0.75 4.32 4.20 3hb7G1 LYS 112 HB2 0.05 0.06 0.21 -0.04 1.87 2.15 3hb7G1 LYS 112 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 3hb7G1 LYS 112 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 3hb7G1 LYS 112 HG3 0.11 0.04 0.02 -0.04 1.46 1.59 3hb7G1 LYS 112 HD2 0.10 0.01 -0.15 -0.04 1.69 1.62 3hb7G1 LYS 112 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 3hb7G1 LYS 112 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3hb7G1 LYS 112 HE3 0.02 0.07 -0.02 -0.04 2.99 3.01 3hb7G1 GLU 113 H -0.08 0.59 -0.06 -0.55 8.60 8.50 3hb7G1 GLU 113 HA -0.06 -0.04 0.28 -0.75 4.29 3.72 3hb7G1 GLU 113 HB2 -0.21 0.11 0.17 -0.04 2.09 2.12 3hb7G1 GLU 113 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.79 3hb7G1 GLU 113 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.24 3hb7G1 GLU 113 HG3 -0.04 0.25 0.11 -0.04 2.34 2.61 3hb7G1 GLU 114 H -0.27 0.37 -0.44 -0.55 8.60 7.72 3hb7G1 GLU 114 HA -0.16 0.08 0.53 -0.75 4.29 3.99 3hb7G1 GLU 114 HB2 -0.51 0.03 0.03 -0.04 2.09 1.60 3hb7G1 GLU 114 HB3 -0.39 -0.01 0.09 -0.04 1.99 1.64 3hb7G1 GLU 114 HG2 -0.75 0.07 0.02 -0.04 2.34 1.63 3hb7G1 GLU 114 HG3 -0.95 -0.08 -0.02 -0.04 2.34 1.25 3hb7G1 GLY 115 H -0.07 0.48 -0.47 -0.55 8.43 7.83 3hb7G1 GLY 115 HA2 -0.01 0.00 0.31 -0.51 4.01 3.79 3hb7G1 GLY 115 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.81 3hb7G1 ILE 116 H -0.03 0.48 -0.10 -0.55 8.25 8.05 3hb7G1 ILE 116 HA 0.03 0.14 0.73 -0.75 4.18 4.32 3hb7G1 ILE 116 HB -0.06 -0.05 0.04 -0.04 1.89 1.79 3hb7G1 ILE 116 HG12 -0.12 0.02 -0.35 -0.04 1.49 1.00 3hb7G1 ILE 116 HG13 -0.24 0.16 -0.38 -0.04 1.21 0.70 3hb7G1 ILE 116 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 3hb7G1 ILE 116 HD13 -0.41 -0.03 -0.18 -0.04 0.88 0.21 3hb7G1 ASP 117 H 0.13 0.41 0.37 -0.55 8.40 8.76 3hb7G1 ASP 117 HA 0.18 0.24 1.08 -0.75 4.63 5.38 3hb7G1 ASP 117 HB2 0.07 -0.06 0.16 -0.04 2.71 2.84 3hb7G1 ASP 117 HB3 0.07 0.05 0.06 -0.04 2.70 2.84 3hb7G1 THR 118 H 0.10 0.29 0.28 -0.55 8.28 8.41 3hb7G1 THR 118 HA 0.05 0.27 1.02 -0.75 4.39 4.98 3hb7G1 THR 118 HB -0.55 -0.05 0.01 -0.04 4.32 3.69 3hb7G1 THR 118 HG23 -0.23 -0.01 -0.24 -0.04 1.22 0.69 3hb7G1 VAL 119 H 0.03 0.70 0.32 -0.55 8.24 8.74 3hb7G1 VAL 119 HA 0.00 0.29 1.16 -0.75 4.13 4.83 3hb7G1 VAL 119 HB 0.00 -0.03 -0.00 -0.04 2.12 2.06 3hb7G1 VAL 119 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 3hb7G1 VAL 119 HG23 0.08 0.02 -0.02 -0.04 0.95 0.98 3hb7G1 VAL 120 H 0.02 0.69 0.39 -0.55 8.24 8.79 3hb7G1 VAL 120 HA -0.00 0.41 1.21 -0.75 4.13 4.99 3hb7G1 VAL 120 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 3hb7G1 VAL 120 HG13 0.10 0.01 -0.25 -0.04 0.97 0.79 3hb7G1 VAL 120 HG23 -0.27 -0.03 -0.21 -0.04 0.95 0.39 3hb7G1 LEU 121 H -0.01 0.59 0.44 -0.55 8.37 8.84 3hb7G1 LEU 121 HA 0.01 0.14 0.65 -0.75 4.35 4.39 3hb7G1 LEU 121 HB2 0.01 0.02 0.21 -0.04 1.64 1.83 3hb7G1 LEU 121 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.55 3hb7G1 LEU 121 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 3hb7G1 LEU 121 HD13 0.05 0.03 -0.30 -0.04 0.93 0.67 3hb7G1 LEU 121 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 3hb7G1 THR 122 H 0.02 0.53 0.46 -0.55 8.28 8.73 3hb7G1 THR 122 HA 0.03 0.18 0.80 -0.75 4.39 4.64 3hb7G1 THR 122 HB 0.06 0.05 0.24 -0.04 4.32 4.62 3hb7G1 THR 122 HG23 0.02 -0.02 -0.18 -0.04 1.22 0.99 3hb7G1 GLY 123 H 0.05 0.59 0.43 -0.55 8.43 8.96 3hb7G1 GLY 123 HA2 0.07 0.03 0.39 -0.51 4.01 4.00 3hb7G1 GLY 123 HA3 0.08 0.14 1.13 -0.51 4.01 4.86 3hb7G1 VAL 124 H 0.09 0.72 0.42 -0.55 8.24 8.91 3hb7G1 VAL 124 HA 0.13 0.06 0.96 -0.75 4.13 4.53 3hb7G1 VAL 124 HB 0.18 -0.11 0.12 -0.04 2.12 2.28 3hb7G1 VAL 124 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 3hb7G1 VAL 124 HG23 0.12 0.03 -0.02 -0.04 0.95 1.05 3hb7G1 TRP 125 H 0.06 -0.02 0.22 -0.55 7.97 7.68 3hb7G1 TRP 125 HA -0.06 0.38 0.68 -0.75 4.62 4.87 3hb7G1 TRP 125 HB2 -0.11 -0.15 0.14 -0.04 3.23 3.07 3hb7G1 TRP 125 HB3 -0.08 -0.11 0.11 -0.04 3.23 3.11 3hb7G1 TRP 125 HD1 -0.21 0.01 -0.03 -0.04 7.22 6.95 3hb7G1 TRP 125 HE1 -0.15 0.24 -0.04 -0.04 10.20 10.21 3hb7G1 TRP 125 HE3 -0.07 -0.08 0.01 -0.04 7.59 7.41 3hb7G1 TRP 125 HZ2 -0.03 0.18 -0.03 -0.04 7.44 7.51 3hb7G1 TRP 125 HZ3 -0.02 0.04 0.02 -0.04 7.13 7.13 3hb7G1 TRP 125 HH2 -0.02 0.07 0.03 -0.04 7.19 7.23 3hb7G1 THR 126 H 0.13 0.35 0.10 -0.55 8.28 8.31 3hb7G1 THR 126 HA 0.05 0.13 0.05 -0.75 4.39 3.87 3hb7G1 THR 126 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 3hb7G1 THR 126 HG23 -0.22 0.05 -0.21 -0.04 1.22 0.80 3hb7G1 ASN 127 H 0.10 0.01 -0.25 -0.55 8.53 7.85 3hb7G1 ASN 127 HA -0.00 0.25 0.73 -0.75 4.76 4.98 3hb7G1 ASN 127 HB2 -0.01 0.08 0.10 -0.04 2.88 3.01 3hb7G1 ASN 127 HB3 -0.21 -0.06 -0.01 -0.04 2.79 2.46 3hb7G1 ASN 127 HD21 0.25 -0.01 -0.07 -0.04 7.03 7.16 3hb7G1 ASN 127 HD22 0.13 0.06 -0.07 -0.04 7.74 7.83 3hb7G1 VAL 128 H 0.08 0.26 -0.40 -0.55 8.24 7.63 3hb7G1 VAL 128 HA -0.12 0.31 0.98 -0.75 4.13 4.55 3hb7G1 VAL 128 HB -0.32 -0.16 0.23 -0.04 2.12 1.82 3hb7G1 VAL 128 HG13 -0.67 0.04 -0.03 -0.04 0.97 0.27 3hb7G1 VAL 128 HG23 -0.11 0.01 -0.17 -0.04 0.95 0.64 3hb7G1 CYS 129 H -0.19 0.10 0.20 -0.55 8.50 8.05 3hb7G1 CYS 129 HA -0.03 0.03 0.36 -0.75 4.58 4.19 3hb7G1 CYS 129 HB2 -0.08 0.04 0.22 -0.04 2.97 3.11 3hb7G1 CYS 129 HB3 0.02 0.13 0.06 -0.04 2.97 3.14 3hb7G1 VAL 130 H 0.03 0.36 -0.29 -0.55 8.24 7.79 3hb7G1 VAL 130 HA 0.05 0.08 0.32 -0.75 4.13 3.83 3hb7G1 VAL 130 HB 0.05 0.04 -0.17 -0.04 2.12 1.99 3hb7G1 VAL 130 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 3hb7G1 VAL 130 HG23 0.06 0.04 -0.51 -0.04 0.95 0.49 3hb7G1 ARG 131 H 0.03 0.12 -0.44 -0.55 8.46 7.61 3hb7G1 ARG 131 HA 0.07 0.08 0.37 -0.75 4.34 4.11 3hb7G1 ARG 131 HB2 0.06 0.03 0.03 -0.04 1.90 1.98 3hb7G1 ARG 131 HB3 0.03 -0.08 -0.15 -0.04 1.80 1.57 3hb7G1 ARG 131 HG2 0.04 0.06 -0.22 -0.04 1.67 1.51 3hb7G1 ARG 131 HG3 0.10 -0.07 -0.78 -0.04 1.67 0.89 3hb7G1 ARG 131 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 3hb7G1 ARG 131 HD3 0.08 0.03 -0.06 -0.04 3.22 3.23 3hb7G1 SER 132 H 0.04 0.52 -0.31 -0.55 8.46 8.16 3hb7G1 SER 132 HA 0.08 0.06 0.39 -0.75 4.49 4.26 3hb7G1 SER 132 HB2 0.10 0.06 -0.17 -0.04 3.95 3.90 3hb7G1 SER 132 HB3 0.10 -0.09 -0.04 -0.04 3.93 3.86 3hb7G1 THR 133 H 0.10 0.54 -0.30 -0.55 8.28 8.07 3hb7G1 THR 133 HA 0.27 -0.17 0.44 -0.75 4.39 4.17 3hb7G1 THR 133 HB 0.10 0.21 0.12 -0.04 4.32 4.72 3hb7G1 THR 133 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.21 3hb7G1 ALA 134 H 0.12 0.44 -0.32 -0.55 8.40 8.09 3hb7G1 ALA 134 HA 0.15 0.03 0.33 -0.75 4.34 4.10 3hb7G1 ALA 134 HB3 0.15 0.07 0.03 -0.04 1.41 1.61 3hb7G1 THR 135 H 0.15 0.48 -0.14 -0.55 8.28 8.22 3hb7G1 THR 135 HA -0.03 0.08 0.38 -0.75 4.39 4.07 3hb7G1 THR 135 HB 0.03 0.03 0.15 -0.04 4.32 4.49 3hb7G1 THR 135 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.94 3hb7G1 ASP 136 H 0.02 0.50 -0.17 -0.55 8.40 8.20 3hb7G1 ASP 136 HA -0.15 0.04 0.46 -0.75 4.63 4.21 3hb7G1 ASP 136 HB2 0.06 0.06 0.11 -0.04 2.71 2.89 3hb7G1 ASP 136 HB3 -0.38 -0.05 -0.05 -0.04 2.70 2.18 3hb7G1 ALA 137 H -0.06 0.47 -0.27 -0.55 8.40 7.99 3hb7G1 ALA 137 HA -0.37 -0.01 0.42 -0.75 4.34 3.63 3hb7G1 ALA 137 HB3 0.19 0.03 0.00 -0.04 1.41 1.59 3hb7G1 LEU 138 H 0.03 0.50 -0.11 -0.55 8.37 8.24 3hb7G1 LEU 138 HA 0.04 0.24 0.52 -0.75 4.35 4.40 3hb7G1 LEU 138 HB2 0.04 0.12 0.21 -0.04 1.64 1.97 3hb7G1 LEU 138 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 3hb7G1 LEU 138 HG 0.21 0.04 0.08 -0.04 1.64 1.92 3hb7G1 LEU 138 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 3hb7G1 LEU 138 HD23 0.05 0.04 0.11 -0.04 0.89 1.06 3hb7G1 ALA 139 H -0.10 0.42 -0.21 -0.55 8.40 7.97 3hb7G1 ALA 139 HA -0.08 0.02 0.37 -0.75 4.34 3.90 3hb7G1 ALA 139 HB3 -0.11 0.00 0.11 -0.04 1.41 1.37 3hb7G1 ASN 140 H -0.12 0.29 -0.61 -0.55 8.53 7.55 3hb7G1 ASN 140 HA -0.10 0.10 0.75 -0.75 4.76 4.76 3hb7G1 ASN 140 HB2 -0.08 0.08 0.10 -0.04 2.88 2.94 3hb7G1 ASN 140 HB3 0.01 -0.04 0.16 -0.04 2.79 2.87 3hb7G1 ASN 140 HD21 -0.15 -0.13 -0.06 -0.04 7.03 6.65 3hb7G1 ASN 140 HD22 -0.54 0.12 -0.05 -0.04 7.74 7.23 3hb7G1 ALA 141 H -0.09 0.51 -0.41 -0.55 8.40 7.87 3hb7G1 ALA 141 HA -0.09 0.05 0.31 -0.75 4.34 3.86 3hb7G1 ALA 141 HB3 -0.17 0.05 -0.05 -0.04 1.41 1.19 3hb7G1 TYR 142 H -0.01 0.36 -0.22 -0.55 8.29 7.88 3hb7G1 TYR 142 HA 0.01 0.19 0.86 -0.75 4.56 4.87 3hb7G1 TYR 142 HB2 0.04 -0.09 -0.12 -0.04 3.06 2.84 3hb7G1 TYR 142 HB3 0.05 0.02 -0.11 -0.04 2.98 2.89 3hb7G1 TYR 142 HD2 0.01 0.03 -0.17 -0.04 7.15 6.97 3hb7G1 TYR 142 HE2 0.08 0.08 -0.08 -0.04 6.85 6.89 3hb7G1 LYS 143 H 0.11 0.53 0.33 -0.55 8.42 8.84 3hb7G1 LYS 143 HA 0.06 0.10 0.82 -0.75 4.32 4.54 3hb7G1 LYS 143 HB2 0.03 0.05 0.18 -0.04 1.87 2.09 3hb7G1 LYS 143 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 3hb7G1 LYS 143 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 3hb7G1 LYS 143 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 3hb7G1 LYS 143 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3hb7G1 LYS 143 HD3 0.03 0.08 0.02 -0.04 1.68 1.77 3hb7G1 LYS 143 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3hb7G1 LYS 143 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3hb7G1 VAL 144 H 0.05 0.21 0.22 -0.55 8.24 8.17 3hb7G1 VAL 144 HA 0.05 0.32 1.14 -0.75 4.13 4.88 3hb7G1 VAL 144 HB 0.07 0.01 0.13 -0.04 2.12 2.29 3hb7G1 VAL 144 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 3hb7G1 VAL 144 HG23 0.12 0.04 -0.25 -0.04 0.95 0.83 3hb7G1 ILE 145 H 0.02 0.70 0.42 -0.55 8.25 8.84 3hb7G1 ILE 145 HA 0.01 0.27 1.04 -0.75 4.18 4.75 3hb7G1 ILE 145 HB 0.05 -0.05 0.06 -0.04 1.89 1.91 3hb7G1 ILE 145 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 3hb7G1 ILE 145 HG13 0.01 -0.02 -0.30 -0.04 1.21 0.86 3hb7G1 ILE 145 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 3hb7G1 ILE 145 HD13 0.19 0.00 -0.13 -0.04 0.88 0.90 3hb7G1 THR 146 H -0.01 0.91 0.35 -0.55 8.28 8.98 3hb7G1 THR 146 HA -0.02 0.05 1.01 -0.75 4.39 4.68 3hb7G1 THR 146 HB -0.05 0.00 0.01 -0.04 4.32 4.24 3hb7G1 THR 146 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.83 3hb7G1 LEU 147 H -0.01 0.55 0.18 -0.55 8.37 8.54 3hb7G1 LEU 147 HA 0.01 0.14 0.76 -0.75 4.35 4.50 3hb7G1 LEU 147 HB2 -0.02 0.35 0.17 -0.04 1.64 2.10 3hb7G1 LEU 147 HB3 0.00 -0.25 0.02 -0.04 1.64 1.37 3hb7G1 LEU 147 HG -0.02 -0.14 -0.21 -0.04 1.64 1.24 3hb7G1 LEU 147 HD13 -0.05 0.02 -0.25 -0.04 0.93 0.62 3hb7G1 LEU 147 HD23 -0.16 0.03 -0.14 -0.04 0.89 0.58 3hb7G1 SER 148 H 0.02 0.28 0.20 -0.55 8.46 8.42 3hb7G1 SER 148 HA 0.05 0.11 0.27 -0.75 4.49 4.16 3hb7G1 SER 148 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 3hb7G1 SER 148 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 3hb7G1 ASP 149 H 0.03 0.01 -0.09 -0.55 8.40 7.81 3hb7G1 ASP 149 HA 0.01 0.30 0.94 -0.75 4.63 5.13 3hb7G1 ASP 149 HB2 -0.01 0.05 0.20 -0.04 2.71 2.91 3hb7G1 ASP 149 HB3 0.01 0.05 0.06 -0.04 2.70 2.77 3hb7G1 GLY 150 H 0.03 0.18 -0.54 -0.55 8.43 7.55 3hb7G1 GLY 150 HA2 0.02 0.15 0.79 -0.51 4.01 4.45 3hb7G1 GLY 150 HA3 0.02 -0.00 0.33 -0.51 4.01 3.85 3hb7G1 THR 151 H 0.08 0.22 -0.19 -0.55 8.28 7.84 3hb7G1 THR 151 HA 0.06 0.25 0.93 -0.75 4.39 4.87 3hb7G1 THR 151 HB 0.12 -0.09 0.07 -0.04 4.32 4.38 3hb7G1 THR 151 HG23 0.04 -0.02 -0.27 -0.04 1.22 0.94 3hb7G1 ALA 152 H 0.07 0.50 0.32 -0.55 8.40 8.74 3hb7G1 ALA 152 HA -0.30 0.13 0.58 -0.75 4.34 3.99 3hb7G1 ALA 152 HB3 -0.15 0.03 -0.22 -0.04 1.41 1.02 3hb7G1 SER 153 H -0.20 0.28 0.17 -0.55 8.46 8.17 3hb7G1 SER 153 HA -0.41 0.07 0.96 -0.75 4.49 4.36 3hb7G1 SER 153 HB2 -0.04 -0.20 0.00 -0.04 3.95 3.67 3hb7G1 SER 153 HB3 -0.13 0.36 0.14 -0.04 3.93 4.26 3hb7G1 LYS 154 H -1.23 0.11 0.22 -0.55 8.42 6.97 3hb7G1 LYS 154 HA -0.59 0.10 0.62 -0.75 4.32 3.70 3hb7G1 LYS 154 HB2 -1.80 -0.01 0.22 -0.04 1.87 0.24 3hb7G1 LYS 154 HB3 -0.53 -0.06 0.15 -0.04 1.79 1.31 3hb7G1 LYS 154 HG2 -0.21 -0.04 0.02 -0.04 1.46 1.19 3hb7G1 LYS 154 HG3 -0.29 0.25 0.20 -0.04 1.46 1.58 3hb7G1 LYS 154 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 3hb7G1 LYS 154 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 3hb7G1 LYS 154 HE2 0.02 0.06 0.05 -0.04 2.99 3.08 3hb7G1 LYS 154 HE3 0.19 0.04 0.02 -0.04 2.99 3.20 3hb7G1 THR 155 H -0.29 0.11 0.05 -0.55 8.28 7.59 3hb7G1 THR 155 HA -0.13 0.24 0.97 -0.75 4.39 4.72 3hb7G1 THR 155 HB -0.06 0.02 0.16 -0.04 4.32 4.39 3hb7G1 THR 155 HG23 -0.10 0.04 -0.12 -0.04 1.22 1.00 3hb7G1 GLU 156 H -0.07 0.20 0.17 -0.55 8.60 8.35 3hb7G1 GLU 156 HA -0.05 0.10 0.53 -0.75 4.29 4.12 3hb7G1 GLU 156 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 3hb7G1 GLU 156 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 3hb7G1 GLU 156 HG2 -0.09 0.05 0.06 -0.04 2.34 2.32 3hb7G1 GLU 156 HG3 -0.09 -0.05 0.06 -0.04 2.34 2.23 3hb7G1 GLU 157 H -0.01 0.05 -0.18 -0.55 8.60 7.92 3hb7G1 GLU 157 HA 0.05 0.12 0.37 -0.75 4.29 4.07 3hb7G1 HIS 159 HA -0.16 -0.18 0.29 -0.75 4.63 3.83 3hb7G1 HIS 159 HB2 -0.13 -0.11 0.13 -0.04 3.26 3.11 3hb7G1 HIS 159 HB3 -0.09 0.17 0.06 -0.04 3.20 3.30 3hb7G1 HIS 159 HD2 -0.05 0.01 -0.13 -0.04 6.97 6.75 3hb7G1 HIS 159 HE1 -0.04 0.01 -0.23 -0.04 7.75 7.45 3hb7G1 GLU 160 H -0.01 0.52 -0.86 -0.55 8.60 7.72 3hb7G1 GLU 160 HA -0.09 0.05 0.49 -0.75 4.29 3.99 3hb7G1 GLU 160 HB2 0.04 0.16 0.13 -0.04 2.09 2.37 3hb7G1 GLU 160 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 3hb7G1 GLU 160 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 3hb7G1 GLU 160 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 3hb7G1 TYR 161 H 0.00 0.49 0.20 -0.55 8.29 8.43 3hb7G1 TYR 161 HA -0.02 0.12 0.73 -0.75 4.56 4.63 3hb7G1 TYR 161 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 3hb7G1 TYR 161 HB3 -0.00 0.04 0.13 -0.04 2.98 3.11 3hb7G1 TYR 161 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 3hb7G1 TYR 161 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 3hb7G1 GLY 162 H -0.40 0.14 -0.36 -0.55 8.43 7.25 3hb7G1 GLY 162 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 3hb7G1 GLY 162 HA3 -0.20 -0.00 0.12 -0.51 4.01 3.42 3hb7G1 LEU 163 H -0.25 0.53 -0.17 -0.55 8.37 7.94 3hb7G1 LEU 163 HA -0.17 0.00 0.34 -0.75 4.35 3.77 3hb7G1 LEU 163 HB2 -0.19 0.13 0.16 -0.04 1.64 1.70 3hb7G1 LEU 163 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.44 3hb7G1 LEU 163 HG -0.69 0.09 0.01 -0.04 1.64 1.01 3hb7G1 LEU 163 HD13 -0.08 0.00 0.00 -0.04 0.93 0.82 3hb7G1 LEU 163 HD23 -0.17 -0.01 -0.11 -0.04 0.89 0.56 3hb7G1 ASN 164 H -0.04 0.31 -0.48 -0.55 8.53 7.77 3hb7G1 ASN 164 HA -0.03 0.04 0.43 -0.75 4.76 4.44 3hb7G1 ASN 164 HB2 0.03 0.08 0.20 -0.04 2.88 3.15 3hb7G1 ASN 164 HB3 0.06 0.05 0.11 -0.04 2.79 2.96 3hb7G1 ASN 164 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3hb7G1 ASN 164 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 3hb7G1 ASP 165 H 0.03 0.50 -0.05 -0.55 8.40 8.33 3hb7G1 ASP 165 HA 0.06 0.04 0.53 -0.75 4.63 4.50 3hb7G1 ASP 165 HB2 0.06 0.09 0.16 -0.04 2.71 2.97 3hb7G1 ASP 165 HB3 0.14 -0.03 -0.04 -0.04 2.70 2.73 3hb7G1 LEU 166 H -0.12 0.54 -0.21 -0.55 8.37 8.03 3hb7G1 LEU 166 HA -0.68 0.00 0.31 -0.75 4.35 3.23 3hb7G1 LEU 166 HB2 -0.16 0.07 0.10 -0.04 1.64 1.60 3hb7G1 LEU 166 HB3 -0.22 -0.03 -0.11 -0.04 1.64 1.23 3hb7G1 LEU 166 HG -0.11 0.04 -0.04 -0.04 1.64 1.49 3hb7G1 LEU 166 HD13 -0.09 -0.02 -0.22 -0.04 0.93 0.56 3hb7G1 LEU 166 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.59 3hb7G1 SER 167 H -0.13 0.48 -0.30 -0.55 8.46 7.96 3hb7G1 SER 167 HA -0.12 0.13 0.38 -0.75 4.49 4.12 3hb7G1 SER 167 HB2 -0.05 -0.06 0.12 -0.04 3.95 3.92 3hb7G1 SER 167 HB3 -0.07 0.02 0.12 -0.04 3.93 3.96 3hb7G1 ILE 168 H -0.12 0.31 -0.61 -0.55 8.25 7.29 3hb7G1 ILE 168 HA 0.03 0.00 0.47 -0.75 4.18 3.92 3hb7G1 ILE 168 HB 0.17 0.34 0.17 -0.04 1.89 2.53 3hb7G1 ILE 168 HG12 0.06 -0.06 0.06 -0.04 1.49 1.51 3hb7G1 ILE 168 HG13 0.03 0.09 0.08 -0.04 1.21 1.38 3hb7G1 ILE 168 HG23 0.23 -0.03 -0.17 -0.04 0.93 0.92 3hb7G1 ILE 168 HD13 0.09 -0.04 0.05 -0.04 0.88 0.94 3hb7G1 PHE 169 H -0.50 0.27 -0.19 -0.55 8.34 7.37 3hb7G1 PHE 169 HA 0.00 0.20 0.86 -0.75 4.62 4.93 3hb7G1 PHE 169 HB2 0.00 -0.02 0.17 -0.04 3.15 3.26 3hb7G1 PHE 169 HB3 0.00 -0.01 -0.09 -0.04 3.06 2.92 3hb7G1 PHE 169 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 3hb7G1 PHE 169 HE2 0.01 -0.06 -0.19 -0.04 7.38 7.09 3hb7G1 PHE 169 HZ 0.01 -0.08 -0.12 -0.04 7.32 7.09 3hb7G1 THR 170 H -0.22 0.43 0.11 -0.55 8.28 8.04 3hb7G1 THR 170 HA -0.01 0.17 0.90 -0.75 4.39 4.70 3hb7G1 THR 170 HB -0.04 0.04 -0.10 -0.04 4.32 4.17 3hb7G1 THR 170 HG23 -0.31 0.04 -0.24 -0.04 1.22 0.67 3hb7G1 LYS 171 H -0.01 0.50 0.33 -0.55 8.42 8.69 3hb7G1 LYS 171 HA -0.02 0.09 0.75 -0.75 4.32 4.39 3hb7G1 LYS 171 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 3hb7G1 LYS 171 HB3 0.01 0.04 0.28 -0.04 1.79 2.08 3hb7G1 LYS 171 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.40 3hb7G1 LYS 171 HG3 0.02 -0.04 -0.29 -0.04 1.46 1.10 3hb7G1 LYS 171 HD2 -0.00 0.01 0.09 -0.04 1.69 1.74 3hb7G1 LYS 171 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3hb7G1 LYS 171 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 3hb7G1 LYS 171 HE3 0.01 0.04 -0.07 -0.04 2.99 2.94 3hb7G1 VAL 172 H -0.02 0.24 0.14 -0.55 8.24 8.05 3hb7G1 VAL 172 HA -0.02 0.35 0.90 -0.75 4.13 4.60 3hb7G1 VAL 172 HB -0.03 0.01 0.12 -0.04 2.12 2.18 3hb7G1 VAL 172 HG13 -0.03 -0.01 0.01 -0.04 0.97 0.90 3hb7G1 VAL 172 HG23 -0.08 0.05 -0.21 -0.04 0.95 0.67 3hb7G1 THR 174 HA 0.02 -0.20 0.29 -0.75 4.39 3.75 3hb7G1 THR 174 HB 0.01 -0.07 0.14 -0.04 4.32 4.37 3hb7G1 THR 174 HG23 0.01 0.05 0.07 -0.04 1.22 1.31 3hb7G1 VAL 175 H 0.01 0.11 0.09 -0.55 8.24 7.91 3hb7G1 VAL 175 HA 0.03 0.15 0.37 -0.75 4.13 3.93 3hb7G1 VAL 175 HB 0.00 -0.06 0.10 -0.04 2.12 2.13 3hb7G1 VAL 175 HG13 0.00 0.05 -0.20 -0.04 0.97 0.78 3hb7G1 VAL 175 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 3hb7G1 ASP 176 H -0.00 0.06 -0.07 -0.55 8.40 7.83 3hb7G1 ASP 176 HA -0.07 0.13 0.43 -0.75 4.63 4.36 3hb7G1 ASP 176 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.67 3hb7G1 ASP 176 HB3 -0.03 0.07 -0.08 -0.04 2.70 2.63 3hb7G1 GLN 177 H 0.01 0.05 -0.34 -0.55 8.47 7.64 3hb7G1 GLN 177 HA -0.02 0.06 0.44 -0.75 4.36 4.08 3hb7G1 GLN 177 HB2 0.03 0.20 0.04 -0.04 2.15 2.38 3hb7G1 GLN 177 HB3 0.00 0.04 -0.04 -0.04 2.02 1.98 3hb7G1 GLN 177 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 3hb7G1 GLN 177 HG3 -0.00 -0.16 0.01 -0.04 2.39 2.20 3hb7G1 GLN 177 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 3hb7G1 GLN 177 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3hb7G1 TYR 178 H 0.13 0.47 -0.26 -0.55 8.29 8.08 3hb7G1 TYR 178 HA 0.01 0.06 0.38 -0.75 4.56 4.25 3hb7G1 TYR 178 HB2 0.05 0.00 -0.00 -0.04 3.06 3.07 3hb7G1 TYR 178 HB3 0.01 0.05 0.09 -0.04 2.98 3.09 3hb7G1 TYR 178 HD2 0.07 0.00 -0.23 -0.04 7.15 6.96 3hb7G1 TYR 178 HE2 0.53 0.01 -0.17 -0.04 6.85 7.19 3hb7G1 ILE 179 H -0.05 0.44 -0.16 -0.55 8.25 7.94 3hb7G1 ILE 179 HA -0.72 0.08 0.41 -0.75 4.18 3.20 3hb7G1 ILE 179 HB -0.30 0.03 0.13 -0.04 1.89 1.71 3hb7G1 ILE 179 HG12 -2.00 0.02 -0.02 -0.04 1.49 -0.56 3hb7G1 ILE 179 HG13 -0.48 -0.01 -0.01 -0.04 1.21 0.67 3hb7G1 ILE 179 HG23 -0.70 -0.00 -0.21 -0.04 0.93 -0.03 3hb7G1 ILE 179 HD13 -0.25 -0.03 -0.12 -0.04 0.88 0.45 3hb7G1 GLN 180 H -0.11 0.46 -0.27 -0.55 8.47 8.01 3hb7G1 GLN 180 HA -0.05 0.01 0.39 -0.75 4.36 3.96 3hb7G1 GLN 180 HB2 -0.06 0.10 0.13 -0.04 2.15 2.28 3hb7G1 GLN 180 HB3 -0.05 0.12 0.05 -0.04 2.02 2.10 3hb7G1 GLN 180 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.24 3hb7G1 GLN 180 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 3hb7G1 GLN 180 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3hb7G1 GLN 180 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.61 3hb7G1 ALA 181 H -0.13 0.43 -0.32 -0.55 8.40 7.84 3hb7G1 ALA 181 HA -0.13 -0.02 0.31 -0.75 4.34 3.76 3hb7G1 ALA 181 HB3 -0.28 0.03 0.06 -0.04 1.41 1.18 3hb7G1 TRP 182 H 0.05 0.27 -0.68 -0.55 7.97 7.06 3hb7G1 TRP 182 HA -0.04 0.09 0.50 -0.75 4.62 4.42 3hb7G1 TRP 182 HB2 0.11 0.17 0.05 -0.04 3.23 3.53 3hb7G1 TRP 182 HB3 0.23 -0.05 0.11 -0.04 3.23 3.48 3hb7G1 TRP 182 HD1 -0.44 0.15 -0.05 -0.04 7.22 6.83 3hb7G1 TRP 182 HE1 -0.36 -0.08 -0.14 -0.04 10.20 9.58 3hb7G1 TRP 182 HE3 -0.01 0.01 0.04 -0.04 7.59 7.60 3hb7G1 TRP 182 HZ2 -1.16 -0.06 -0.15 -0.04 7.44 6.03 3hb7G1 TRP 182 HZ3 -0.07 0.02 -0.00 -0.04 7.13 7.04 3hb7G1 TRP 182 HH2 -0.24 0.13 -0.13 -0.04 7.19 6.92 3hb7G1 GLU 183 H 0.06 0.52 -0.56 -0.55 8.60 8.07 3hb7G1 GLU 183 HA 0.11 0.16 0.52 -0.75 4.29 4.32 3hb7G1 GLU 183 HB2 0.05 0.13 0.08 -0.04 2.09 2.31 3hb7G1 GLU 183 HB3 0.05 -0.09 0.06 -0.04 1.99 1.98 3hb7G1 GLU 183 HG2 0.09 -0.09 -0.02 -0.04 2.34 2.28 3hb7G1 GLU 183 HG3 0.12 0.02 0.03 -0.04 2.34 2.47