============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 4 0.840 39.582 14.767 11.828 -99.200 -91.000 TRP 5 1.040 40.563 15.505 19.501 -99.200 -91.000 TRP6 5 1.020 41.627 13.622 20.459 -99.200 -91.000 TRP 8 1.040 30.359 9.492 18.193 -99.200 -91.000 TRP6 8 1.020 30.053 7.133 18.128 -99.200 -91.000 TYR 25 0.840 45.017 8.344 19.474 -99.200 -91.000 TRP 29 1.040 37.540 1.278 26.064 -99.200 -91.000 TRP6 29 1.020 39.624 1.136 24.957 -99.200 -91.000 PHE 35 1.000 36.660 4.116 22.740 -99.200 -91.000 TRP 41 1.040 47.872 13.903 8.419 -99.200 -91.000 TRP6 41 1.020 48.199 11.684 9.095 -99.200 -91.000 PHE 47 1.000 49.517 9.321 -4.430 -99.200 -91.000 TYR 52 0.840 50.565 2.291 14.153 -99.200 -91.000 TRP 57 1.040 45.878 -2.914 20.821 -99.200 -91.000 TRP6 57 1.020 44.090 -1.382 20.529 -99.200 -91.000 TYR 64 0.840 37.410 -3.645 15.288 -99.200 -91.000 TYR 68 0.840 37.868 5.806 10.961 -99.200 -91.000 TRP 70 1.040 34.607 8.607 6.426 -99.200 -91.000 TRP6 70 1.020 32.601 7.457 5.976 -99.200 -91.000 TYR 78 0.840 40.626 5.196 3.801 -99.200 -91.000 TYR 79 0.840 36.759 0.937 8.994 -99.200 -91.000 TRP 84 1.040 42.077 -8.746 16.293 -99.200 -91.000 TRP6 84 1.020 43.530 -8.835 14.456 -99.200 -91.000 TYR 87 0.840 34.914 -12.394 19.516 -99.200 -91.000 TYR 93 0.840 40.120 -13.483 0.782 -99.200 -91.000 TYR 104 0.840 48.007 -5.143 6.863 -99.200 -91.000 TYR 107 0.840 38.305 -9.950 5.448 -99.200 -91.000 TYR 112 0.840 22.746 -1.780 1.582 -99.200 -91.000 PHE 124 1.000 29.015 4.291 4.462 -99.200 -91.000 TYR 127 0.840 36.693 0.094 -1.413 -99.200 -91.000 TRP 128 1.040 36.089 -3.470 6.416 -99.200 -91.000 TRP6 128 1.020 36.151 -3.016 8.725 -99.200 -91.000 PHE 145 1.000 45.345 4.405 2.574 -99.200 -91.000 HIS 148 0.900 47.121 -1.954 3.467 -99.200 -91.000 TRP 152 1.040 42.062 -2.056 -0.099 -99.200 -91.000 TRP6 152 1.020 41.926 -0.053 1.198 -99.200 -91.000 HIS 155 0.900 42.511 -8.124 -5.008 -99.200 -91.000 TRP 163 1.040 41.673 10.652 -1.451 -99.200 -91.000 TRP6 163 1.020 42.255 8.671 -0.360 -99.200 -91.000 TYR 165 0.840 36.981 11.388 9.382 -99.200 -91.000 TYR 173 0.840 30.594 -3.239 19.994 -99.200 -91.000 TRP 184 1.040 56.434 9.671 12.814 -99.200 -91.000 TRP6 184 1.020 56.260 8.197 14.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd8B1 SER 2 HA 0.35 -0.13 0.20 -0.75 4.49 4.15 3hd8B1 SER 2 HB2 0.18 -0.05 0.11 -0.04 3.95 4.15 3hd8B1 SER 2 HB3 0.18 -0.01 0.07 -0.04 3.93 4.13 3hd8B1 THR 3 H 0.04 0.05 0.07 -0.55 8.28 7.89 3hd8B1 THR 3 HA -0.68 0.13 0.28 -0.75 4.39 3.36 3hd8B1 THR 3 HB -0.41 0.03 0.19 -0.04 4.32 4.09 3hd8B1 THR 3 HG23 -0.57 -0.01 -0.08 -0.04 1.22 0.52 3hd8B1 ASP 4 H -0.23 0.36 0.44 -0.55 8.40 8.43 3hd8B1 ASP 4 HA 0.02 0.21 0.89 -0.75 4.63 4.99 3hd8B1 ASP 4 HB2 0.09 -0.01 0.20 -0.04 2.71 2.96 3hd8B1 ASP 4 HB3 0.10 0.12 -0.09 -0.04 2.70 2.79 3hd8B1 TYR 5 H -0.04 0.29 0.21 -0.55 8.29 8.20 3hd8B1 TYR 5 HA 0.02 0.21 0.93 -0.75 4.56 4.97 3hd8B1 TYR 5 HB2 0.02 -0.11 -0.33 -0.04 3.06 2.61 3hd8B1 TYR 5 HB3 -0.08 -0.12 -0.54 -0.04 2.98 2.20 3hd8B1 TYR 5 HD2 -0.07 -0.03 -0.23 -0.04 7.15 6.78 3hd8B1 TYR 5 HE2 -0.43 -0.00 -0.17 -0.04 6.85 6.20 3hd8B1 TRP 6 H -0.52 0.26 0.14 -0.55 7.97 7.29 3hd8B1 TRP 6 HA -0.36 0.29 1.03 -0.75 4.62 4.83 3hd8B1 TRP 6 HB2 -0.19 0.06 -0.12 -0.04 3.23 2.94 3hd8B1 TRP 6 HB3 -0.25 -0.03 0.08 -0.04 3.23 3.00 3hd8B1 TRP 6 HD1 -0.13 -0.02 -0.08 -0.04 7.22 6.95 3hd8B1 TRP 6 HE1 -0.06 -0.00 -0.10 -0.04 10.20 9.99 3hd8B1 TRP 6 HE3 -0.20 0.08 0.05 -0.04 7.59 7.49 3hd8B1 TRP 6 HZ2 -0.03 -0.02 -0.21 -0.04 7.44 7.14 3hd8B1 TRP 6 HZ3 -0.17 -0.03 -0.06 -0.04 7.13 6.83 3hd8B1 TRP 6 HH2 0.01 -0.02 -0.25 -0.04 7.19 6.89 3hd8B1 GLN 7 H -0.88 0.65 0.28 -0.55 8.47 7.97 3hd8B1 GLN 7 HA -0.68 0.14 0.90 -0.75 4.36 3.98 3hd8B1 GLN 7 HB2 -0.43 0.02 -0.19 -0.04 2.15 1.51 3hd8B1 GLN 7 HB3 -0.40 -0.03 -0.05 -0.04 2.02 1.50 3hd8B1 GLN 7 HG2 -0.18 -0.07 -0.39 -0.04 2.40 1.72 3hd8B1 GLN 7 HG3 -0.24 0.04 -0.26 -0.04 2.39 1.89 3hd8B1 GLN 7 HE21 -0.06 -0.01 -0.15 -0.04 6.97 6.71 3hd8B1 GLN 7 HE22 -0.15 0.03 -0.11 -0.04 7.69 7.41 3hd8B1 ASN 8 H -0.48 0.23 0.02 -0.55 8.53 7.75 3hd8B1 ASN 8 HA -0.37 0.20 0.79 -0.75 4.76 4.63 3hd8B1 ASN 8 HB2 -1.00 0.04 -0.19 -0.04 2.88 1.69 3hd8B1 ASN 8 HB3 -0.24 -0.00 0.11 -0.04 2.79 2.61 3hd8B1 ASN 8 HD21 0.08 0.00 -0.02 -0.04 7.03 7.05 3hd8B1 ASN 8 HD22 0.23 0.00 -0.02 -0.04 7.74 7.91 3hd8B1 TRP 9 H 0.10 0.61 0.25 -0.55 7.97 8.39 3hd8B1 TRP 9 HA -0.06 0.18 0.95 -0.75 4.62 4.94 3hd8B1 TRP 9 HB2 -0.07 0.01 -0.05 -0.04 3.23 3.07 3hd8B1 TRP 9 HB3 -0.05 -0.03 0.07 -0.04 3.23 3.18 3hd8B1 TRP 9 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 3hd8B1 TRP 9 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 3hd8B1 TRP 9 HE3 -0.02 -0.12 -0.30 -0.04 7.59 7.11 3hd8B1 TRP 9 HZ2 0.02 0.02 -0.09 -0.04 7.44 7.35 3hd8B1 TRP 9 HZ3 -0.03 -0.04 -0.38 -0.04 7.13 6.64 3hd8B1 TRP 9 HH2 0.01 -0.01 -0.13 -0.04 7.19 7.02 3hd8B1 THR 10 H -0.74 0.33 0.24 -0.55 8.28 7.56 3hd8B1 THR 10 HA -0.71 0.23 0.82 -0.75 4.39 3.98 3hd8B1 THR 10 HB -0.23 0.07 -0.03 -0.04 4.32 4.10 3hd8B1 THR 10 HG23 -0.24 0.02 -0.04 -0.04 1.22 0.92 3hd8B1 ASP 11 H -0.72 0.51 0.35 -0.55 8.40 7.99 3hd8B1 ASP 11 HA -0.49 0.23 0.89 -0.75 4.63 4.50 3hd8B1 ASP 11 HB2 0.00 0.05 0.21 -0.04 2.71 2.93 3hd8B1 ASP 11 HB3 -0.28 0.05 0.10 -0.04 2.70 2.53 3hd8B1 GLY 12 H -0.29 0.07 -0.14 -0.55 8.43 7.52 3hd8B1 GLY 12 HA2 -0.13 0.05 0.22 -0.51 4.01 3.65 3hd8B1 GLY 12 HA3 -0.09 0.20 0.58 -0.51 4.01 4.18 3hd8B1 GLY 13 H -0.10 -0.06 -0.25 -0.55 8.43 7.47 3hd8B1 GLY 13 HA2 -0.02 0.14 0.55 -0.51 4.01 4.17 3hd8B1 GLY 13 HA3 -0.02 -0.14 0.32 -0.51 4.01 3.66 3hd8B1 GLY 14 H -0.00 0.12 0.26 -0.55 8.43 8.26 3hd8B1 GLY 14 HA2 0.01 0.01 0.39 -0.51 4.01 3.92 3hd8B1 GLY 14 HA3 0.04 0.15 0.30 -0.51 4.01 4.00 3hd8B1 ILE 15 H 0.05 0.60 0.26 -0.55 8.25 8.60 3hd8B1 ILE 15 HA -0.01 0.14 0.79 -0.75 4.18 4.34 3hd8B1 ILE 15 HB 0.02 -0.02 0.17 -0.04 1.89 2.01 3hd8B1 ILE 15 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.43 3hd8B1 ILE 15 HG13 0.00 -0.02 -0.43 -0.04 1.21 0.72 3hd8B1 ILE 15 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3hd8B1 ILE 15 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 3hd8B1 VAL 16 H -0.05 0.25 0.00 -0.55 8.24 7.90 3hd8B1 VAL 16 HA -0.08 0.18 0.97 -0.75 4.13 4.43 3hd8B1 VAL 16 HB -0.17 -0.01 0.08 -0.04 2.12 1.99 3hd8B1 VAL 16 HG13 -0.59 -0.00 -0.24 -0.04 0.97 0.09 3hd8B1 VAL 16 HG23 -0.21 -0.00 -0.27 -0.04 0.95 0.42 3hd8B1 ASN 17 H 0.02 0.78 0.23 -0.55 8.53 9.01 3hd8B1 ASN 17 HA 0.02 0.12 0.93 -0.75 4.76 5.08 3hd8B1 ASN 17 HB2 0.04 -0.01 0.20 -0.04 2.88 3.07 3hd8B1 ASN 17 HB3 0.04 0.02 -0.01 -0.04 2.79 2.80 3hd8B1 ASN 17 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 3hd8B1 ASN 17 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 3hd8B1 ALA 18 H 0.07 0.27 0.15 -0.55 8.40 8.34 3hd8B1 ALA 18 HA 0.20 0.26 0.90 -0.75 4.34 4.94 3hd8B1 ALA 18 HB3 0.18 0.01 0.00 -0.04 1.41 1.56 3hd8B1 VAL 19 H 0.27 0.63 0.32 -0.55 8.24 8.92 3hd8B1 VAL 19 HA 0.04 0.15 0.83 -0.75 4.13 4.39 3hd8B1 VAL 19 HB 0.10 -0.10 0.12 -0.04 2.12 2.20 3hd8B1 VAL 19 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.71 3hd8B1 VAL 19 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 3hd8B1 ASN 20 H -0.29 0.20 0.06 -0.55 8.53 7.95 3hd8B1 ASN 20 HA -0.81 0.15 0.84 -0.75 4.76 4.18 3hd8B1 ASN 20 HB2 -2.05 -0.04 0.08 -0.04 2.88 0.82 3hd8B1 ASN 20 HB3 -0.67 -0.04 0.22 -0.04 2.79 2.26 3hd8B1 ASN 20 HD21 -0.53 0.00 -0.03 -0.04 7.03 6.43 3hd8B1 ASN 20 HD22 -0.97 -0.06 0.01 -0.04 7.74 6.68 3hd8B1 GLY 21 H -0.08 0.43 0.03 -0.55 8.43 8.26 3hd8B1 GLY 21 HA2 -0.06 0.00 0.36 -0.51 4.01 3.80 3hd8B1 GLY 21 HA3 -0.01 -0.05 0.15 -0.51 4.01 3.59 3hd8B1 SER 22 H -0.02 0.03 0.09 -0.55 8.46 8.01 3hd8B1 SER 22 HA -0.04 0.14 0.67 -0.75 4.49 4.50 3hd8B1 SER 22 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.94 3hd8B1 SER 22 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.83 3hd8B1 GLY 23 H -0.01 0.11 0.17 -0.55 8.43 8.15 3hd8B1 GLY 23 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 3hd8B1 GLY 23 HA3 0.03 -0.03 0.60 -0.51 4.01 4.10 3hd8B1 GLY 24 H 0.10 0.10 0.25 -0.55 8.43 8.33 3hd8B1 GLY 24 HA2 0.08 0.11 0.63 -0.51 4.01 4.31 3hd8B1 GLY 24 HA3 0.16 0.33 0.54 -0.51 4.01 4.54 3hd8B1 ASN 25 H 0.08 0.49 -0.30 -0.55 8.53 8.25 3hd8B1 ASN 25 HA 0.12 0.23 0.97 -0.75 4.76 5.33 3hd8B1 ASN 25 HB2 0.08 -0.08 0.08 -0.04 2.88 2.92 3hd8B1 ASN 25 HB3 0.05 0.07 0.08 -0.04 2.79 2.95 3hd8B1 ASN 25 HD21 0.04 -0.06 -0.11 -0.04 7.03 6.87 3hd8B1 ASN 25 HD22 0.06 -0.04 -0.18 -0.04 7.74 7.54 3hd8B1 TYR 26 H 0.01 0.67 0.47 -0.55 8.29 8.88 3hd8B1 TYR 26 HA 0.08 0.13 0.67 -0.75 4.56 4.68 3hd8B1 TYR 26 HB2 0.48 0.11 0.23 -0.04 3.06 3.84 3hd8B1 TYR 26 HB3 0.30 0.05 -0.07 -0.04 2.98 3.21 3hd8B1 TYR 26 HD2 0.24 0.07 -0.22 -0.04 7.15 7.20 3hd8B1 TYR 26 HE2 0.17 0.01 -0.05 -0.04 6.85 6.94 3hd8B1 SER 27 H 0.31 0.42 0.41 -0.55 8.46 9.05 3hd8B1 SER 27 HA 0.17 0.24 0.75 -0.75 4.49 4.90 3hd8B1 SER 27 HB2 0.13 0.05 0.17 -0.04 3.95 4.26 3hd8B1 SER 27 HB3 0.10 -0.03 0.14 -0.04 3.93 4.10 3hd8B1 VAL 28 H 0.30 0.58 0.36 -0.55 8.24 8.93 3hd8B1 VAL 28 HA 0.21 0.29 0.66 -0.75 4.13 4.53 3hd8B1 VAL 28 HB 0.52 -0.08 -0.15 -0.04 2.12 2.37 3hd8B1 VAL 28 HG13 -0.20 -0.00 -0.31 -0.04 0.97 0.42 3hd8B1 VAL 28 HG23 0.41 0.02 -0.20 -0.04 0.95 1.13 3hd8B1 ASN 29 H 0.14 0.72 0.28 -0.55 8.53 9.13 3hd8B1 ASN 29 HA 0.10 0.28 0.97 -0.75 4.76 5.35 3hd8B1 ASN 29 HB2 0.05 -0.03 0.17 -0.04 2.88 3.03 3hd8B1 ASN 29 HB3 -0.01 0.03 0.12 -0.04 2.79 2.88 3hd8B1 ASN 29 HD21 0.06 -0.01 -0.11 -0.04 7.03 6.93 3hd8B1 ASN 29 HD22 0.06 0.02 -0.09 -0.04 7.74 7.69 3hd8B1 TRP 30 H -0.15 0.90 0.40 -0.55 7.97 8.58 3hd8B1 TRP 30 HA -0.11 0.28 1.01 -0.75 4.62 5.05 3hd8B1 TRP 30 HB2 -0.19 0.08 0.04 -0.04 3.23 3.11 3hd8B1 TRP 30 HB3 -0.37 -0.06 -0.35 -0.04 3.23 2.41 3hd8B1 TRP 30 HD1 0.15 0.09 -0.42 -0.04 7.22 7.00 3hd8B1 TRP 30 HE1 0.15 -0.00 -0.65 -0.04 10.20 9.66 3hd8B1 TRP 30 HE3 0.04 -0.04 -0.59 -0.04 7.59 6.96 3hd8B1 TRP 30 HZ2 0.04 0.07 -0.27 -0.04 7.44 7.24 3hd8B1 TRP 30 HZ3 0.21 0.01 -0.52 -0.04 7.13 6.80 3hd8B1 TRP 30 HH2 -0.14 0.03 -0.33 -0.04 7.19 6.71 3hd8B1 SER 31 H 0.15 0.62 0.37 -0.55 8.46 9.06 3hd8B1 SER 31 HA -0.05 0.04 0.80 -0.75 4.49 4.53 3hd8B1 SER 31 HB2 -0.05 -0.01 0.14 -0.04 3.95 3.99 3hd8B1 SER 31 HB3 -0.07 0.06 -0.11 -0.04 3.93 3.76 3hd8B1 ASN 32 H 0.04 0.16 0.11 -0.55 8.53 8.29 3hd8B1 ASN 32 HA 0.04 0.05 0.29 -0.75 4.76 4.38 3hd8B1 ASN 32 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 3hd8B1 ASN 32 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 3hd8B1 ASN 32 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 3hd8B1 ASN 32 HD22 0.01 -0.03 0.08 -0.04 7.74 7.76 3hd8B1 THR 33 H 0.18 0.41 0.03 -0.55 8.28 8.35 3hd8B1 THR 33 HA 0.09 0.24 0.01 -0.75 4.39 3.98 3hd8B1 THR 33 HB 0.16 -0.11 -0.35 -0.04 4.32 3.98 3hd8B1 THR 33 HG23 0.33 0.03 -0.28 -0.04 1.22 1.26 3hd8B1 GLY 34 H 0.03 0.16 0.04 -0.55 8.43 8.11 3hd8B1 GLY 34 HA2 0.01 0.13 0.56 -0.51 4.01 4.20 3hd8B1 GLY 34 HA3 0.03 0.04 0.38 -0.51 4.01 3.95 3hd8B1 ASN 35 H -0.01 0.07 0.15 -0.55 8.53 8.19 3hd8B1 ASN 35 HA 0.05 0.38 0.86 -0.75 4.76 5.30 3hd8B1 ASN 35 HB2 0.32 0.10 -0.41 -0.04 2.88 2.85 3hd8B1 ASN 35 HB3 0.19 -0.07 -0.05 -0.04 2.79 2.82 3hd8B1 ASN 35 HD21 0.18 0.02 -0.12 -0.04 7.03 7.07 3hd8B1 ASN 35 HD22 0.41 -0.04 -0.10 -0.04 7.74 7.97 3hd8B1 PHE 36 H -0.31 0.57 0.33 -0.55 8.34 8.39 3hd8B1 PHE 36 HA -0.11 0.12 0.63 -0.75 4.62 4.51 3hd8B1 PHE 36 HB2 -0.19 0.21 0.22 -0.04 3.15 3.35 3hd8B1 PHE 36 HB3 -0.24 -0.10 -0.17 -0.04 3.06 2.50 3hd8B1 PHE 36 HD2 -0.27 -0.00 -0.35 -0.04 7.28 6.62 3hd8B1 PHE 36 HE2 -1.46 0.03 -0.30 -0.04 7.38 5.60 3hd8B1 PHE 36 HZ -2.56 0.01 -0.38 -0.04 7.32 4.36 3hd8B1 VAL 37 H 0.36 0.65 0.28 -0.55 8.24 8.99 3hd8B1 VAL 37 HA -0.09 0.28 0.90 -0.75 4.13 4.47 3hd8B1 VAL 37 HB 0.17 -0.07 -0.03 -0.04 2.12 2.14 3hd8B1 VAL 37 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 3hd8B1 VAL 37 HG23 -0.02 -0.03 -0.28 -0.04 0.95 0.59 3hd8B1 VAL 38 H 0.08 0.78 0.32 -0.55 8.24 8.87 3hd8B1 VAL 38 HA -0.34 0.40 1.02 -0.75 4.13 4.46 3hd8B1 VAL 38 HB 0.15 -0.04 0.06 -0.04 2.12 2.25 3hd8B1 VAL 38 HG13 -0.33 0.02 -0.06 -0.04 0.97 0.57 3hd8B1 VAL 38 HG23 0.01 -0.04 -0.23 -0.04 0.95 0.65 3hd8B1 GLY 39 H -0.64 0.47 0.32 -0.55 8.43 8.03 3hd8B1 GLY 39 HA2 -1.24 0.11 0.37 -0.51 4.01 2.74 3hd8B1 GLY 39 HA3 -0.24 0.07 0.36 -0.51 4.01 3.69 3hd8B1 LYS 40 H -0.05 0.43 0.29 -0.55 8.42 8.53 3hd8B1 LYS 40 HA -0.02 0.31 0.90 -0.75 4.32 4.75 3hd8B1 LYS 40 HB2 0.23 0.01 0.12 -0.04 1.87 2.19 3hd8B1 LYS 40 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 3hd8B1 LYS 40 HG2 0.21 0.08 0.10 -0.04 1.46 1.82 3hd8B1 LYS 40 HG3 0.42 -0.06 -0.25 -0.04 1.46 1.53 3hd8B1 LYS 40 HD2 0.36 0.00 -0.43 -0.04 1.69 1.58 3hd8B1 LYS 40 HD3 0.12 -0.07 -0.09 -0.04 1.68 1.60 3hd8B1 LYS 40 HE2 -0.04 -0.06 -0.06 -0.04 2.99 2.79 3hd8B1 LYS 40 HE3 -0.15 -0.13 -0.03 -0.04 2.99 2.64 3hd8B1 GLY 41 H -0.12 0.37 0.15 -0.55 8.43 8.28 3hd8B1 GLY 41 HA2 -1.38 0.06 0.41 -0.51 4.01 2.59 3hd8B1 GLY 41 HA3 -0.18 0.20 0.76 -0.51 4.01 4.28 3hd8B1 TRP 42 H 0.44 0.73 0.31 -0.55 7.97 8.90 3hd8B1 TRP 42 HA 0.14 0.03 1.07 -0.75 4.62 5.11 3hd8B1 TRP 42 HB2 0.05 0.08 -0.05 -0.04 3.23 3.26 3hd8B1 TRP 42 HB3 0.06 0.01 -0.01 -0.04 3.23 3.24 3hd8B1 TRP 42 HD1 0.07 0.03 0.01 -0.04 7.22 7.29 3hd8B1 TRP 42 HE1 0.09 0.31 -0.23 -0.04 10.20 10.33 3hd8B1 TRP 42 HE3 0.04 0.22 0.14 -0.04 7.59 7.94 3hd8B1 TRP 42 HZ2 0.09 -0.05 -0.08 -0.04 7.44 7.36 3hd8B1 TRP 42 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.04 3hd8B1 TRP 42 HH2 0.02 0.05 0.03 -0.04 7.19 7.25 3hd8B1 THR 43 H 0.22 0.19 0.06 -0.55 8.28 8.19 3hd8B1 THR 43 HA -0.18 -0.00 0.40 -0.75 4.39 3.86 3hd8B1 THR 43 HB 0.15 -0.00 0.12 -0.04 4.32 4.54 3hd8B1 THR 43 HG23 0.07 0.01 -0.08 -0.04 1.22 1.19 3hd8B1 THR 44 H 0.22 0.06 -0.34 -0.55 8.28 7.67 3hd8B1 THR 44 HA 0.12 0.30 0.88 -0.75 4.39 4.94 3hd8B1 THR 44 HB 0.09 -0.08 0.09 -0.04 4.32 4.39 3hd8B1 THR 44 HG23 0.10 0.11 0.05 -0.04 1.22 1.44 3hd8B1 GLY 45 H 0.25 0.58 -0.17 -0.55 8.43 8.55 3hd8B1 GLY 45 HA2 0.11 -0.02 0.49 -0.51 4.01 4.08 3hd8B1 GLY 45 HA3 0.46 0.08 0.19 -0.51 4.01 4.22 3hd8B1 SER 46 H -0.23 0.21 0.13 -0.55 8.46 8.02 3hd8B1 SER 46 HA -1.19 0.24 0.43 -0.75 4.49 3.22 3hd8B1 SER 46 HB2 -0.31 0.22 -0.05 -0.04 3.95 3.78 3hd8B1 SER 46 HB3 -0.33 -0.05 -0.00 -0.04 3.93 3.51 3hd8B1 PRO 47 HA -0.43 0.11 0.36 -0.51 4.44 3.97 3hd8B1 PRO 47 HB2 -0.78 0.02 -0.02 -0.04 2.28 1.46 3hd8B1 PRO 47 HB3 -0.48 0.07 0.04 -0.04 2.02 1.60 3hd8B1 PRO 47 HG2 -2.03 0.03 -0.05 -0.04 2.03 -0.06 3hd8B1 PRO 47 HG3 -0.78 0.12 -0.00 -0.04 2.03 1.33 3hd8B1 PRO 47 HD2 -1.12 0.09 0.14 -0.04 3.68 2.74 3hd8B1 PRO 47 HD3 -2.23 0.21 0.08 -0.04 3.65 1.67 3hd8B1 PHE 48 H -0.49 0.02 -0.51 -0.55 8.34 6.81 3hd8B1 PHE 48 HA -0.15 0.12 0.66 -0.75 4.62 4.49 3hd8B1 PHE 48 HB2 -0.18 0.02 -0.13 -0.04 3.15 2.82 3hd8B1 PHE 48 HB3 -0.13 0.01 0.05 -0.04 3.06 2.94 3hd8B1 PHE 48 HD2 -0.17 0.02 -0.08 -0.04 7.28 7.00 3hd8B1 PHE 48 HE2 -0.13 0.03 -0.05 -0.04 7.38 7.19 3hd8B1 PHE 48 HZ -0.10 0.03 -0.04 -0.04 7.32 7.17 3hd8B1 ARG 49 H -0.17 0.14 -0.20 -0.55 8.46 7.68 3hd8B1 ARG 49 HA -0.14 0.05 0.64 -0.75 4.34 4.14 3hd8B1 ARG 49 HB2 -0.35 -0.03 0.10 -0.04 1.90 1.58 3hd8B1 ARG 49 HB3 -0.27 -0.01 -0.01 -0.04 1.80 1.46 3hd8B1 ARG 49 HG2 -0.38 0.07 -0.35 -0.04 1.67 0.97 3hd8B1 ARG 49 HG3 -0.45 0.01 0.02 -0.04 1.67 1.22 3hd8B1 ARG 49 HD2 -1.18 -0.06 -0.10 -0.04 3.22 1.84 3hd8B1 ARG 49 HD3 -1.88 0.06 -0.05 -0.04 3.22 1.30 3hd8B1 THR 50 H -0.09 0.20 0.19 -0.55 8.28 8.03 3hd8B1 THR 50 HA -0.01 0.14 0.91 -0.75 4.39 4.67 3hd8B1 THR 50 HB -0.03 0.01 0.14 -0.04 4.32 4.41 3hd8B1 THR 50 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 3hd8B1 ILE 51 H -0.01 0.47 0.26 -0.55 8.25 8.43 3hd8B1 ILE 51 HA 0.03 0.22 0.70 -0.75 4.18 4.37 3hd8B1 ILE 51 HB 0.07 -0.09 0.19 -0.04 1.89 2.02 3hd8B1 ILE 51 HG12 0.10 -0.03 -0.06 -0.04 1.49 1.46 3hd8B1 ILE 51 HG13 -0.00 0.06 -0.08 -0.04 1.21 1.16 3hd8B1 ILE 51 HG23 0.22 0.00 -0.13 -0.04 0.93 0.99 3hd8B1 ILE 51 HD13 -0.14 -0.04 -0.18 -0.04 0.88 0.49 3hd8B1 ASN 52 H -0.21 0.70 0.27 -0.55 8.53 8.74 3hd8B1 ASN 52 HA -0.38 0.34 1.08 -0.75 4.76 5.04 3hd8B1 ASN 52 HB2 -2.01 -0.08 0.14 -0.04 2.88 0.89 3hd8B1 ASN 52 HB3 -1.27 -0.00 0.05 -0.04 2.79 1.53 3hd8B1 ASN 52 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 3hd8B1 ASN 52 HD22 -0.18 0.03 0.01 -0.04 7.74 7.56 3hd8B1 TYR 53 H -0.58 0.63 0.40 -0.55 8.29 8.19 3hd8B1 TYR 53 HA -0.37 0.33 0.89 -0.75 4.56 4.66 3hd8B1 TYR 53 HB2 -0.02 -0.01 0.01 -0.04 3.06 3.00 3hd8B1 TYR 53 HB3 -0.08 -0.02 -0.18 -0.04 2.98 2.65 3hd8B1 TYR 53 HD2 -0.04 -0.06 -0.29 -0.04 7.15 6.73 3hd8B1 TYR 53 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.62 3hd8B1 ASN 54 H 0.25 0.57 0.28 -0.55 8.53 9.08 3hd8B1 ASN 54 HA -0.00 0.28 0.58 -0.75 4.76 4.86 3hd8B1 ASN 54 HB2 0.39 -0.01 -0.16 -0.04 2.88 3.07 3hd8B1 ASN 54 HB3 0.31 -0.05 0.09 -0.04 2.79 3.10 3hd8B1 ASN 54 HD21 0.10 0.31 -0.14 -0.04 7.03 7.26 3hd8B1 ASN 54 HD22 0.18 -0.08 -0.16 -0.04 7.74 7.63 3hd8B1 ALA 55 H 0.13 0.24 0.00 -0.55 8.40 8.23 3hd8B1 ALA 55 HA 0.16 0.19 0.92 -0.75 4.34 4.86 3hd8B1 ALA 55 HB3 0.22 0.02 0.04 -0.04 1.41 1.65 3hd8B1 GLY 56 H 0.12 0.38 0.20 -0.55 8.43 8.58 3hd8B1 GLY 56 HA2 0.10 0.05 0.44 -0.51 4.01 4.09 3hd8B1 GLY 56 HA3 0.09 -0.00 0.29 -0.51 4.01 3.88 3hd8B1 VAL 57 H 0.15 0.36 0.08 -0.55 8.24 8.28 3hd8B1 VAL 57 HA 0.14 0.18 0.47 -0.75 4.13 4.16 3hd8B1 VAL 57 HB 0.14 -0.21 -0.02 -0.04 2.12 1.99 3hd8B1 VAL 57 HG13 0.05 0.03 -0.25 -0.04 0.97 0.76 3hd8B1 VAL 57 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 3hd8B1 TRP 58 H 0.25 0.28 -0.06 -0.55 7.97 7.89 3hd8B1 TRP 58 HA 0.14 0.09 0.62 -0.75 4.62 4.71 3hd8B1 TRP 58 HB2 0.11 -0.01 -0.05 -0.04 3.23 3.24 3hd8B1 TRP 58 HB3 0.06 0.03 0.14 -0.04 3.23 3.43 3hd8B1 TRP 58 HD1 0.01 0.03 0.02 -0.04 7.22 7.24 3hd8B1 TRP 58 HE1 0.03 0.21 -0.07 -0.04 10.20 10.33 3hd8B1 TRP 58 HE3 0.22 0.03 0.09 -0.04 7.59 7.89 3hd8B1 TRP 58 HZ2 0.29 0.01 -0.56 -0.04 7.44 7.14 3hd8B1 TRP 58 HZ3 0.32 -0.03 -0.13 -0.04 7.13 7.25 3hd8B1 TRP 58 HH2 0.27 0.00 -0.44 -0.04 7.19 6.98 3hd8B1 ALA 59 H -0.36 0.52 0.05 -0.55 8.40 8.06 3hd8B1 ALA 59 HA -0.31 0.24 0.86 -0.75 4.34 4.38 3hd8B1 ALA 59 HB3 -0.17 -0.02 0.06 -0.04 1.41 1.24 3hd8B1 PRO 60 HA -0.39 0.10 0.81 -0.51 4.44 4.45 3hd8B1 PRO 60 HB2 -0.02 0.08 -0.15 -0.04 2.28 2.15 3hd8B1 PRO 60 HB3 -0.35 -0.03 -0.12 -0.04 2.02 1.48 3hd8B1 PRO 60 HG2 -0.20 0.03 0.09 -0.04 2.03 1.91 3hd8B1 PRO 60 HG3 -0.38 0.12 -0.17 -0.04 2.03 1.56 3hd8B1 PRO 60 HD2 -0.54 0.21 0.12 -0.04 3.68 3.43 3hd8B1 PRO 60 HD3 -1.83 0.01 -0.36 -0.04 3.65 1.43 3hd8B1 ASN 61 H -0.21 0.73 0.23 -0.55 8.53 8.74 3hd8B1 ASN 61 HA -0.08 0.14 0.80 -0.75 4.76 4.87 3hd8B1 ASN 61 HB2 -0.19 -0.01 0.12 -0.04 2.88 2.76 3hd8B1 ASN 61 HB3 -0.09 -0.04 0.15 -0.04 2.79 2.77 3hd8B1 ASN 61 HD21 -0.15 0.01 -0.09 -0.04 7.03 6.76 3hd8B1 ASN 61 HD22 -0.22 -0.05 -0.12 -0.04 7.74 7.30 3hd8B1 GLY 62 H 0.02 0.18 0.05 -0.55 8.43 8.14 3hd8B1 GLY 62 HA2 0.09 0.03 0.38 -0.51 4.01 4.00 3hd8B1 GLY 62 HA3 0.09 0.27 1.02 -0.51 4.01 4.87 3hd8B1 ASN 63 H 0.15 0.40 0.19 -0.55 8.53 8.73 3hd8B1 ASN 63 HA 0.29 -0.12 0.60 -0.75 4.76 4.77 3hd8B1 ASN 63 HB2 0.22 0.43 0.18 -0.04 2.88 3.67 3hd8B1 ASN 63 HB3 0.22 -0.04 -0.07 -0.04 2.79 2.87 3hd8B1 ASN 63 HD21 0.23 -0.00 -0.02 -0.04 7.03 7.20 3hd8B1 ASN 63 HD22 0.12 0.14 0.03 -0.04 7.74 7.99 3hd8B1 GLY 64 H 0.35 0.19 0.30 -0.55 8.43 8.73 3hd8B1 GLY 64 HA2 0.06 0.20 0.59 -0.51 4.01 4.34 3hd8B1 GLY 64 HA3 0.38 0.05 0.31 -0.51 4.01 4.24 3hd8B1 TYR 65 H 0.31 0.72 0.35 -0.55 8.29 9.13 3hd8B1 TYR 65 HA 0.45 0.25 1.20 -0.75 4.56 5.70 3hd8B1 TYR 65 HB2 0.12 -0.08 0.05 -0.04 3.06 3.10 3hd8B1 TYR 65 HB3 0.19 0.05 -0.04 -0.04 2.98 3.14 3hd8B1 TYR 65 HD2 0.23 0.19 -0.20 -0.04 7.15 7.32 3hd8B1 TYR 65 HE2 0.10 0.07 -0.05 -0.04 6.85 6.93 3hd8B1 LEU 66 H 0.13 0.73 0.24 -0.55 8.37 8.92 3hd8B1 LEU 66 HA -0.23 0.31 0.94 -0.75 4.35 4.62 3hd8B1 LEU 66 HB2 -2.28 0.01 -0.04 -0.04 1.64 -0.72 3hd8B1 LEU 66 HB3 -0.74 -0.08 0.16 -0.04 1.64 0.94 3hd8B1 LEU 66 HG -0.39 -0.04 -0.19 -0.04 1.64 0.98 3hd8B1 LEU 66 HD13 -0.30 0.05 -0.03 -0.04 0.93 0.61 3hd8B1 LEU 66 HD23 -0.48 -0.00 -0.07 -0.04 0.89 0.30 3hd8B1 THR 67 H 0.01 0.64 0.25 -0.55 8.28 8.62 3hd8B1 THR 67 HA 0.06 0.22 1.12 -0.75 4.39 5.04 3hd8B1 THR 67 HB 0.17 -0.03 -0.53 -0.04 4.32 3.89 3hd8B1 THR 67 HG23 0.16 0.01 -0.27 -0.04 1.22 1.08 3hd8B1 LEU 68 H 0.07 0.51 0.37 -0.55 8.37 8.78 3hd8B1 LEU 68 HA 0.07 0.23 0.93 -0.75 4.35 4.83 3hd8B1 LEU 68 HB2 0.00 -0.01 0.12 -0.04 1.64 1.72 3hd8B1 LEU 68 HB3 0.04 -0.04 0.22 -0.04 1.64 1.81 3hd8B1 LEU 68 HG -0.02 0.05 -0.27 -0.04 1.64 1.36 3hd8B1 LEU 68 HD13 0.05 0.03 -0.17 -0.04 0.93 0.79 3hd8B1 LEU 68 HD23 -0.34 -0.01 -0.10 -0.04 0.89 0.40 3hd8B1 TYR 69 H -0.00 0.55 0.33 -0.55 8.29 8.62 3hd8B1 TYR 69 HA -0.53 0.24 0.53 -0.75 4.56 4.04 3hd8B1 TYR 69 HB2 -1.17 0.19 0.27 -0.04 3.06 2.31 3hd8B1 TYR 69 HB3 -0.21 -0.07 -0.56 -0.04 2.98 2.10 3hd8B1 TYR 69 HD2 -0.62 0.07 -0.11 -0.04 7.15 6.45 3hd8B1 TYR 69 HE2 -0.08 -0.03 -0.23 -0.04 6.85 6.46 3hd8B1 GLY 70 H -1.38 0.52 0.35 -0.55 8.43 7.38 3hd8B1 GLY 70 HA2 -1.00 0.01 0.41 -0.51 4.01 2.92 3hd8B1 GLY 70 HA3 -0.84 0.12 0.46 -0.51 4.01 3.23 3hd8B1 TRP 71 H -0.37 0.53 0.20 -0.55 7.97 7.78 3hd8B1 TRP 71 HA -0.54 0.35 1.27 -0.75 4.62 4.94 3hd8B1 TRP 71 HB2 -0.62 -0.12 0.00 -0.04 3.23 2.45 3hd8B1 TRP 71 HB3 -0.49 0.12 0.02 -0.04 3.23 2.84 3hd8B1 TRP 71 HD1 -1.67 -0.00 -0.14 -0.04 7.22 5.37 3hd8B1 TRP 71 HE1 -0.28 0.02 -0.16 -0.04 10.20 9.74 3hd8B1 TRP 71 HE3 -0.55 0.17 -0.16 -0.04 7.59 7.01 3hd8B1 TRP 71 HZ2 -0.21 0.05 -0.11 -0.04 7.44 7.12 3hd8B1 TRP 71 HZ3 -1.56 0.03 -0.21 -0.04 7.13 5.35 3hd8B1 TRP 71 HH2 -0.77 0.19 -0.03 -0.04 7.19 6.54 3hd8B1 THR 72 H -0.21 0.52 0.43 -0.55 8.28 8.47 3hd8B1 THR 72 HA -0.43 0.19 0.80 -0.75 4.39 4.20 3hd8B1 THR 72 HB -0.52 0.20 0.10 -0.04 4.32 4.07 3hd8B1 THR 72 HG23 -1.29 -0.01 -0.13 -0.04 1.22 -0.25 3hd8B1 ARG 73 H -0.20 0.44 0.17 -0.55 8.46 8.32 3hd8B1 ARG 73 HA -0.13 0.07 0.13 -0.75 4.34 3.66 3hd8B1 ARG 73 HB2 -0.10 0.03 -0.02 -0.04 1.90 1.77 3hd8B1 ARG 73 HB3 -0.10 -0.09 0.08 -0.04 1.80 1.64 3hd8B1 ARG 73 HG2 -0.19 0.00 -0.02 -0.04 1.67 1.42 3hd8B1 ARG 73 HG3 -0.17 -0.01 -0.17 -0.04 1.67 1.28 3hd8B1 ARG 73 HD2 -0.11 0.02 -0.08 -0.04 3.22 3.02 3hd8B1 ARG 73 HD3 -0.11 -0.01 -0.03 -0.04 3.22 3.02 3hd8B1 SER 74 H -0.08 0.07 -0.08 -0.55 8.46 7.82 3hd8B1 SER 74 HA -0.04 0.02 0.34 -0.75 4.49 4.05 3hd8B1 SER 74 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.87 3hd8B1 SER 74 HB3 -0.02 0.05 0.17 -0.04 3.93 4.09 3hd8B1 PRO 75 HA -0.05 -0.10 0.32 -0.51 4.44 4.10 3hd8B1 PRO 75 HB2 -0.04 0.15 -0.17 -0.04 2.28 2.17 3hd8B1 PRO 75 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 3hd8B1 PRO 75 HG2 -0.01 0.13 -0.06 -0.04 2.03 2.05 3hd8B1 PRO 75 HG3 -0.01 0.03 -0.06 -0.04 2.03 1.95 3hd8B1 PRO 75 HD2 -0.05 0.08 -0.10 -0.04 3.68 3.57 3hd8B1 PRO 75 HD3 -0.01 0.23 0.34 -0.04 3.65 4.17 3hd8B1 LEU 76 H -0.05 0.15 0.12 -0.55 8.37 8.04 3hd8B1 LEU 76 HA -0.10 0.35 0.67 -0.75 4.35 4.52 3hd8B1 LEU 76 HB2 -0.09 -0.08 0.17 -0.04 1.64 1.61 3hd8B1 LEU 76 HB3 -0.01 0.07 0.25 -0.04 1.64 1.91 3hd8B1 LEU 76 HG -0.10 0.02 -0.24 -0.04 1.64 1.28 3hd8B1 LEU 76 HD13 -0.27 0.04 0.03 -0.04 0.93 0.69 3hd8B1 LEU 76 HD23 -0.14 0.00 -0.11 -0.04 0.89 0.60 3hd8B1 ILE 77 H -0.14 0.45 0.37 -0.55 8.25 8.39 3hd8B1 ILE 77 HA -0.18 0.24 0.88 -0.75 4.18 4.36 3hd8B1 ILE 77 HB -0.36 -0.14 0.08 -0.04 1.89 1.43 3hd8B1 ILE 77 HG12 -0.19 -0.08 -0.71 -0.04 1.49 0.47 3hd8B1 ILE 77 HG13 -0.29 0.02 -0.07 -0.04 1.21 0.83 3hd8B1 ILE 77 HG23 -0.91 0.03 -0.19 -0.04 0.93 -0.17 3hd8B1 ILE 77 HD13 -0.30 0.01 -0.04 -0.04 0.88 0.52 3hd8B1 GLU 78 H -0.32 0.42 0.26 -0.55 8.60 8.41 3hd8B1 GLU 78 HA -1.26 0.30 1.09 -0.75 4.29 3.68 3hd8B1 GLU 78 HB2 -2.02 -0.06 0.01 -0.04 2.09 -0.02 3hd8B1 GLU 78 HB3 -0.58 -0.03 0.07 -0.04 1.99 1.41 3hd8B1 GLU 78 HG2 -1.29 0.04 -0.11 -0.04 2.34 0.95 3hd8B1 GLU 78 HG3 -2.32 0.04 0.05 -0.04 2.34 0.08 3hd8B1 TYR 79 H -1.16 0.61 0.32 -0.55 8.29 7.51 3hd8B1 TYR 79 HA -0.54 0.35 1.08 -0.75 4.56 4.70 3hd8B1 TYR 79 HB2 -0.14 0.02 -0.06 -0.04 3.06 2.84 3hd8B1 TYR 79 HB3 -0.37 -0.01 -0.32 -0.04 2.98 2.23 3hd8B1 TYR 79 HD2 -0.03 0.02 -0.45 -0.04 7.15 6.65 3hd8B1 TYR 79 HE2 -0.30 0.03 -0.37 -0.04 6.85 6.16 3hd8B1 TYR 80 H 0.05 0.45 0.27 -0.55 8.29 8.50 3hd8B1 TYR 80 HA -0.06 0.30 1.07 -0.75 4.56 5.12 3hd8B1 TYR 80 HB2 -0.69 0.00 0.11 -0.04 3.06 2.44 3hd8B1 TYR 80 HB3 -0.17 -0.01 -0.09 -0.04 2.98 2.68 3hd8B1 TYR 80 HD2 -0.96 0.06 -0.22 -0.04 7.15 5.99 3hd8B1 TYR 80 HE2 -0.71 -0.02 -0.20 -0.04 6.85 5.87 3hd8B1 VAL 81 H 0.20 0.75 0.29 -0.55 8.24 8.92 3hd8B1 VAL 81 HA 0.20 0.36 0.90 -0.75 4.13 4.83 3hd8B1 VAL 81 HB 0.02 -0.12 0.21 -0.04 2.12 2.19 3hd8B1 VAL 81 HG13 -0.39 -0.00 -0.14 -0.04 0.97 0.40 3hd8B1 VAL 81 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3hd8B1 VAL 82 H 0.34 0.76 0.33 -0.55 8.24 9.12 3hd8B1 VAL 82 HA 0.20 0.07 0.54 -0.75 4.13 4.19 3hd8B1 VAL 82 HB 0.25 -0.04 0.23 -0.04 2.12 2.52 3hd8B1 VAL 82 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.01 3hd8B1 VAL 82 HG23 0.27 0.00 -0.13 -0.04 0.95 1.05 3hd8B1 ASP 83 H 0.14 0.65 0.57 -0.55 8.40 9.22 3hd8B1 ASP 83 HA 0.32 0.07 0.68 -0.75 4.63 4.95 3hd8B1 ASP 83 HB2 0.07 0.05 0.15 -0.04 2.71 2.94 3hd8B1 ASP 83 HB3 0.11 0.01 -0.02 -0.04 2.70 2.76 3hd8B1 SER 84 H 0.08 0.38 0.41 -0.55 8.46 8.79 3hd8B1 SER 84 HA -0.35 0.11 0.49 -0.75 4.49 3.99 3hd8B1 SER 84 HB2 -0.26 0.14 -0.06 -0.04 3.95 3.73 3hd8B1 SER 84 HB3 -0.67 -0.08 0.02 -0.04 3.93 3.16 3hd8B1 TRP 85 H -0.33 0.27 0.20 -0.55 7.97 7.57 3hd8B1 TRP 85 HA 0.62 0.12 0.65 -0.75 4.62 5.25 3hd8B1 TRP 85 HB2 0.38 -0.03 0.22 -0.04 3.23 3.75 3hd8B1 TRP 85 HB3 0.14 -0.00 0.01 -0.04 3.23 3.34 3hd8B1 TRP 85 HD1 0.15 0.04 -0.65 -0.04 7.22 6.72 3hd8B1 TRP 85 HE1 0.06 0.01 -0.21 -0.04 10.20 10.01 3hd8B1 TRP 85 HE3 0.05 -0.06 -0.58 -0.04 7.59 6.95 3hd8B1 TRP 85 HZ2 0.05 0.02 -0.11 -0.04 7.44 7.35 3hd8B1 TRP 85 HZ3 0.05 0.02 -0.35 -0.04 7.13 6.81 3hd8B1 TRP 85 HH2 0.03 0.11 -0.65 -0.04 7.19 6.64 3hd8B1 GLY 86 H 0.72 0.14 0.24 -0.55 8.43 8.98 3hd8B1 GLY 86 HA2 0.19 0.19 0.83 -0.51 4.01 4.72 3hd8B1 GLY 86 HA3 0.28 0.17 0.57 -0.51 4.01 4.52 3hd8B1 THR 87 H 0.18 0.39 0.03 -0.55 8.28 8.34 3hd8B1 THR 87 HA -0.04 0.14 0.53 -0.75 4.39 4.26 3hd8B1 THR 87 HB -0.47 0.03 -0.02 -0.04 4.32 3.82 3hd8B1 THR 87 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 3hd8B1 TYR 88 H 0.37 0.01 -0.11 -0.55 8.29 8.01 3hd8B1 TYR 88 HA 0.11 0.26 1.03 -0.75 4.56 5.21 3hd8B1 TYR 88 HB2 0.13 -0.08 -0.05 -0.04 3.06 3.03 3hd8B1 TYR 88 HB3 0.01 0.06 -0.14 -0.04 2.98 2.87 3hd8B1 TYR 88 HD2 0.06 -0.04 -0.07 -0.04 7.15 7.06 3hd8B1 TYR 88 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 3hd8B1 ARG 89 H -0.11 0.16 0.04 -0.55 8.46 8.00 3hd8B1 ARG 89 HA -1.31 0.16 0.68 -0.75 4.34 3.12 3hd8B1 ARG 89 HB2 -1.72 0.01 -0.07 -0.04 1.90 0.08 3hd8B1 ARG 89 HB3 -0.41 -0.05 0.09 -0.04 1.80 1.39 3hd8B1 ARG 89 HG2 -0.52 -0.03 -0.30 -0.04 1.67 0.78 3hd8B1 ARG 89 HG3 -1.19 0.06 -0.16 -0.04 1.67 0.33 3hd8B1 ARG 89 HD2 -0.36 -0.00 -0.08 -0.04 3.22 2.73 3hd8B1 ARG 89 HD3 -0.18 -0.09 -0.04 -0.04 3.22 2.87 3hd8B1 PRO 90 HA -0.42 -0.02 0.27 -0.51 4.44 3.77 3hd8B1 PRO 90 HB2 -1.14 0.05 -0.14 -0.04 2.28 1.01 3hd8B1 PRO 90 HB3 -0.53 -0.02 0.00 -0.04 2.02 1.43 3hd8B1 PRO 90 HG2 -0.52 0.02 0.01 -0.04 2.03 1.51 3hd8B1 PRO 90 HG3 -0.93 -0.01 -0.01 -0.04 2.03 1.04 3hd8B1 PRO 90 HD2 -0.86 0.08 0.15 -0.04 3.68 3.01 3hd8B1 PRO 90 HD3 -0.74 0.17 0.17 -0.04 3.65 3.21 3hd8B1 THR 91 H -0.59 0.11 0.15 -0.55 8.28 7.40 3hd8B1 THR 91 HA -1.39 0.17 0.55 -0.75 4.39 2.97 3hd8B1 THR 91 HB -0.98 -0.07 0.14 -0.04 4.32 3.37 3hd8B1 THR 91 HG23 -0.36 0.07 -0.23 -0.04 1.22 0.66 3hd8B1 GLY 92 H -1.21 0.26 0.03 -0.55 8.43 6.96 3hd8B1 GLY 92 HA2 -0.31 0.05 0.26 -0.51 4.01 3.50 3hd8B1 GLY 92 HA3 -0.33 0.07 0.38 -0.51 4.01 3.62 3hd8B1 THR 93 H -0.01 0.55 0.30 -0.55 8.28 8.57 3hd8B1 THR 93 HA 0.08 0.04 0.73 -0.75 4.39 4.48 3hd8B1 THR 93 HB 0.05 -0.05 0.23 -0.04 4.32 4.50 3hd8B1 THR 93 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 3hd8B1 TYR 94 H 0.26 0.10 0.26 -0.55 8.29 8.36 3hd8B1 TYR 94 HA 0.03 0.18 0.57 -0.75 4.56 4.59 3hd8B1 TYR 94 HB2 0.17 0.02 0.15 -0.04 3.06 3.35 3hd8B1 TYR 94 HB3 0.05 -0.02 0.18 -0.04 2.98 3.15 3hd8B1 TYR 94 HD2 -0.14 0.03 -0.06 -0.04 7.15 6.94 3hd8B1 TYR 94 HE2 -0.06 0.03 -0.05 -0.04 6.85 6.73 3hd8B1 LYS 95 H -0.79 0.48 0.44 -0.55 8.42 8.01 3hd8B1 LYS 95 HA -0.17 0.21 1.06 -0.75 4.32 4.66 3hd8B1 LYS 95 HB2 -0.33 -0.01 -0.12 -0.04 1.87 1.37 3hd8B1 LYS 95 HB3 -0.15 0.03 0.08 -0.04 1.79 1.71 3hd8B1 LYS 95 HG2 -0.10 0.08 -0.25 -0.04 1.46 1.14 3hd8B1 LYS 95 HG3 -0.15 -0.02 -0.20 -0.04 1.46 1.05 3hd8B1 LYS 95 HD2 -0.04 0.10 -0.07 -0.04 1.69 1.64 3hd8B1 LYS 95 HD3 -0.02 -0.08 -0.19 -0.04 1.68 1.35 3hd8B1 LYS 95 HE2 -0.08 -0.04 -0.07 -0.04 2.99 2.76 3hd8B1 LYS 95 HE3 -0.03 0.12 0.02 -0.04 2.99 3.06 3hd8B1 GLY 96 H -1.84 0.07 0.25 -0.55 8.43 6.36 3hd8B1 GLY 96 HA2 -0.18 0.01 0.46 -0.51 4.01 3.79 3hd8B1 GLY 96 HA3 -0.41 0.23 0.42 -0.51 4.01 3.74 3hd8B1 THR 97 H 0.01 0.27 0.25 -0.55 8.28 8.25 3hd8B1 THR 97 HA -0.00 0.24 0.87 -0.75 4.39 4.73 3hd8B1 THR 97 HB 0.10 0.21 0.21 -0.04 4.32 4.80 3hd8B1 THR 97 HG23 0.24 -0.01 -0.16 -0.04 1.22 1.25 3hd8B1 VAL 98 H 0.09 0.66 0.31 -0.55 8.24 8.75 3hd8B1 VAL 98 HA 0.00 0.09 0.76 -0.75 4.13 4.23 3hd8B1 VAL 98 HB -0.08 0.06 -0.16 -0.04 2.12 1.90 3hd8B1 VAL 98 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 3hd8B1 VAL 98 HG23 -0.20 0.04 -0.12 -0.04 0.95 0.64 3hd8B1 LYS 99 H 0.01 0.17 0.16 -0.55 8.42 8.20 3hd8B1 LYS 99 HA 0.09 0.31 1.10 -0.75 4.32 5.07 3hd8B1 LYS 99 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 3hd8B1 LYS 99 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 3hd8B1 LYS 99 HG2 0.04 0.04 -0.03 -0.04 1.46 1.46 3hd8B1 LYS 99 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 3hd8B1 LYS 99 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3hd8B1 LYS 99 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 3hd8B1 LYS 99 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 3hd8B1 LYS 99 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 3hd8B1 SER 100 H 0.18 0.79 0.26 -0.55 8.46 9.14 3hd8B1 SER 100 HA 0.00 0.02 0.59 -0.75 4.49 4.35 3hd8B1 SER 100 HB2 -0.25 0.11 -0.29 -0.04 3.95 3.48 3hd8B1 SER 100 HB3 -0.07 0.03 -0.11 -0.04 3.93 3.73 3hd8B1 ASP 101 H 0.04 0.15 0.16 -0.55 8.40 8.20 3hd8B1 ASP 101 HA 0.05 0.02 0.41 -0.75 4.63 4.36 3hd8B1 ASP 101 HB2 0.20 0.14 -0.04 -0.04 2.71 2.96 3hd8B1 ASP 101 HB3 0.09 0.08 0.29 -0.04 2.70 3.11 3hd8B1 GLY 102 H 0.05 0.02 -0.15 -0.55 8.43 7.81 3hd8B1 GLY 102 HA2 0.03 -0.02 0.27 -0.51 4.01 3.79 3hd8B1 GLY 102 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 3hd8B1 GLY 103 H 0.11 0.43 -0.40 -0.55 8.43 8.03 3hd8B1 GLY 103 HA2 -0.02 0.13 0.83 -0.51 4.01 4.43 3hd8B1 GLY 103 HA3 -0.09 0.09 0.25 -0.51 4.01 3.76 3hd8B1 THR 104 H -0.07 0.20 0.24 -0.55 8.28 8.10 3hd8B1 THR 104 HA 0.08 0.24 0.95 -0.75 4.39 4.90 3hd8B1 THR 104 HB 0.01 -0.04 0.19 -0.04 4.32 4.44 3hd8B1 THR 104 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 3hd8B1 TYR 105 H 0.29 0.72 0.29 -0.55 8.29 9.03 3hd8B1 TYR 105 HA 0.16 0.22 0.83 -0.75 4.56 5.01 3hd8B1 TYR 105 HB2 0.19 -0.02 -0.03 -0.04 3.06 3.16 3hd8B1 TYR 105 HB3 0.24 0.00 -0.28 -0.04 2.98 2.91 3hd8B1 TYR 105 HD2 0.19 0.05 -0.36 -0.04 7.15 6.98 3hd8B1 TYR 105 HE2 0.17 0.13 -0.13 -0.04 6.85 6.98 3hd8B1 ASP 106 H 0.16 0.69 0.27 -0.55 8.40 8.97 3hd8B1 ASP 106 HA 0.01 0.16 1.04 -0.75 4.63 5.08 3hd8B1 ASP 106 HB2 -0.14 0.03 0.08 -0.04 2.71 2.64 3hd8B1 ASP 106 HB3 -0.31 0.00 0.08 -0.04 2.70 2.43 3hd8B1 ILE 107 H -0.40 0.75 0.43 -0.55 8.25 8.48 3hd8B1 ILE 107 HA 0.09 0.36 0.90 -0.75 4.18 4.77 3hd8B1 ILE 107 HB -0.36 -0.11 -0.00 -0.04 1.89 1.37 3hd8B1 ILE 107 HG12 0.29 -0.01 -0.23 -0.04 1.49 1.50 3hd8B1 ILE 107 HG13 -0.04 -0.04 -0.39 -0.04 1.21 0.70 3hd8B1 ILE 107 HG23 -0.07 0.02 -0.18 -0.04 0.93 0.65 3hd8B1 ILE 107 HD13 -0.21 -0.02 -0.39 -0.04 0.88 0.21 3hd8B1 TYR 108 H 0.14 0.58 0.40 -0.55 8.29 8.87 3hd8B1 TYR 108 HA -0.06 0.41 0.96 -0.75 4.56 5.11 3hd8B1 TYR 108 HB2 -0.19 -0.03 -0.18 -0.04 3.06 2.61 3hd8B1 TYR 108 HB3 -0.16 -0.07 -0.19 -0.04 2.98 2.52 3hd8B1 TYR 108 HD2 -0.03 0.05 -0.47 -0.04 7.15 6.65 3hd8B1 TYR 108 HE2 0.01 0.06 -0.05 -0.04 6.85 6.84 3hd8B1 THR 109 H 0.09 0.49 0.28 -0.55 8.28 8.59 3hd8B1 THR 109 HA 0.25 0.35 0.73 -0.75 4.39 4.96 3hd8B1 THR 109 HB 0.09 0.03 0.13 -0.04 4.32 4.52 3hd8B1 THR 109 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.98 3hd8B1 THR 110 H 0.18 0.60 0.38 -0.55 8.28 8.89 3hd8B1 THR 110 HA 0.02 0.05 0.74 -0.75 4.39 4.45 3hd8B1 THR 110 HB 0.46 -0.00 -0.23 -0.04 4.32 4.51 3hd8B1 THR 110 HG23 0.17 -0.01 -0.15 -0.04 1.22 1.19 3hd8B1 THR 111 H -0.04 0.23 0.23 -0.55 8.28 8.15 3hd8B1 THR 111 HA -0.22 0.20 1.16 -0.75 4.39 4.77 3hd8B1 THR 111 HB -0.10 -0.04 0.05 -0.04 4.32 4.19 3hd8B1 THR 111 HG23 -0.54 0.01 -0.10 -0.04 1.22 0.55 3hd8B1 ARG 112 H -0.63 0.76 0.36 -0.55 8.46 8.40 3hd8B1 ARG 112 HA -0.30 0.12 0.89 -0.75 4.34 4.30 3hd8B1 ARG 112 HB2 -1.65 -0.03 0.05 -0.04 1.90 0.23 3hd8B1 ARG 112 HB3 -0.47 0.04 -0.01 -0.04 1.80 1.32 3hd8B1 ARG 112 HG2 -0.35 -0.11 -0.50 -0.04 1.67 0.68 3hd8B1 ARG 112 HG3 -0.39 0.01 -0.18 -0.04 1.67 1.07 3hd8B1 ARG 112 HD2 -0.11 0.07 -0.03 -0.04 3.22 3.11 3hd8B1 ARG 112 HD3 -0.03 -0.03 -0.15 -0.04 3.22 2.98 3hd8B1 TYR 113 H -0.01 0.23 0.15 -0.55 8.29 8.10 3hd8B1 TYR 113 HA -0.07 0.11 1.02 -0.75 4.56 4.87 3hd8B1 TYR 113 HB2 -0.04 0.02 0.06 -0.04 3.06 3.06 3hd8B1 TYR 113 HB3 -0.03 0.00 -0.00 -0.04 2.98 2.91 3hd8B1 TYR 113 HD2 -0.04 0.01 -0.03 -0.04 7.15 7.04 3hd8B1 TYR 113 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.71 3hd8B1 ASN 114 H 0.10 0.09 -0.02 -0.55 8.53 8.15 3hd8B1 ASN 114 HA 0.06 -0.06 0.05 -0.75 4.76 4.06 3hd8B1 ASN 114 HB2 0.05 0.08 -0.02 -0.04 2.88 2.96 3hd8B1 ASN 114 HB3 0.04 -0.00 0.14 -0.04 2.79 2.93 3hd8B1 ASN 114 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 3hd8B1 ASN 114 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 3hd8B1 ALA 115 H 0.07 0.58 -0.13 -0.55 8.40 8.38 3hd8B1 ALA 115 HA 0.06 0.19 0.72 -0.75 4.34 4.55 3hd8B1 ALA 115 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.30 3hd8B1 PRO 116 HA 0.01 0.17 0.62 -0.51 4.44 4.73 3hd8B1 PRO 116 HB2 0.01 -0.04 -0.09 -0.04 2.28 2.11 3hd8B1 PRO 116 HB3 -0.04 -0.00 0.04 -0.04 2.02 1.97 3hd8B1 PRO 116 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3hd8B1 PRO 116 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 3hd8B1 PRO 116 HD2 0.08 0.04 0.19 -0.04 3.68 3.95 3hd8B1 PRO 116 HD3 0.06 0.23 0.24 -0.04 3.65 4.13 3hd8B1 SER 117 H -0.15 0.58 0.26 -0.55 8.46 8.60 3hd8B1 SER 117 HA -0.47 0.10 0.41 -0.75 4.49 3.78 3hd8B1 SER 117 HB2 -1.10 -0.08 0.03 -0.04 3.95 2.75 3hd8B1 SER 117 HB3 -0.36 0.20 -0.43 -0.04 3.93 3.31 3hd8B1 ILE 118 H -1.87 0.19 0.05 -0.55 8.25 6.07 3hd8B1 ILE 118 HA -0.50 0.15 0.58 -0.75 4.18 3.65 3hd8B1 ILE 118 HB -0.53 0.04 0.10 -0.04 1.89 1.45 3hd8B1 ILE 118 HG12 -1.49 -0.02 0.01 -0.04 1.49 -0.06 3hd8B1 ILE 118 HG13 -0.61 0.03 -0.22 -0.04 1.21 0.37 3hd8B1 ILE 118 HG23 -1.23 -0.00 -0.01 -0.04 0.93 -0.35 3hd8B1 ILE 118 HD13 -0.59 0.02 -0.12 -0.04 0.88 0.14 3hd8B1 ASP 119 H -0.44 0.04 -0.50 -0.55 8.40 6.95 3hd8B1 ASP 119 HA -0.20 0.22 0.74 -0.75 4.63 4.63 3hd8B1 ASP 119 HB2 -0.22 -0.02 -0.04 -0.04 2.71 2.38 3hd8B1 ASP 119 HB3 -0.13 0.02 0.06 -0.04 2.70 2.62 3hd8B1 GLY 120 H -0.20 0.38 -0.24 -0.55 8.43 7.82 3hd8B1 GLY 120 HA2 -0.08 0.07 0.34 -0.51 4.01 3.82 3hd8B1 GLY 120 HA3 -0.07 0.19 0.56 -0.51 4.01 4.18 3hd8B1 ASP 121 H -0.03 0.17 0.12 -0.55 8.40 8.12 3hd8B1 ASP 121 HA -0.02 0.06 0.26 -0.75 4.63 4.18 3hd8B1 ASP 121 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.71 3hd8B1 ASP 121 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 3hd8B1 ARG 122 H -0.00 -0.02 -0.27 -0.55 8.46 7.61 3hd8B1 ARG 122 HA 0.04 0.29 0.48 -0.75 4.34 4.40 3hd8B1 ARG 122 HB2 0.01 -0.06 0.08 -0.04 1.90 1.88 3hd8B1 ARG 122 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.73 3hd8B1 ARG 122 HG2 0.01 -0.08 -0.19 -0.04 1.67 1.37 3hd8B1 ARG 122 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 3hd8B1 ARG 122 HD2 0.03 0.22 0.02 -0.04 3.22 3.45 3hd8B1 ARG 122 HD3 0.02 0.08 -0.20 -0.04 3.22 3.09 3hd8B1 THR 123 H 0.09 0.38 0.01 -0.55 8.28 8.21 3hd8B1 THR 123 HA 0.06 0.09 0.61 -0.75 4.39 4.40 3hd8B1 THR 123 HB 0.04 0.07 -0.47 -0.04 4.32 3.92 3hd8B1 THR 123 HG23 0.21 -0.01 -0.38 -0.04 1.22 1.00 3hd8B1 THR 124 H 0.11 0.20 0.16 -0.55 8.28 8.20 3hd8B1 THR 124 HA -0.06 0.33 1.09 -0.75 4.39 5.00 3hd8B1 THR 124 HB 0.05 -0.02 0.16 -0.04 4.32 4.46 3hd8B1 THR 124 HG23 -0.10 0.03 -0.04 -0.04 1.22 1.07 3hd8B1 PHE 125 H -0.44 0.62 0.37 -0.55 8.34 8.34 3hd8B1 PHE 125 HA -0.08 0.14 0.89 -0.75 4.62 4.82 3hd8B1 PHE 125 HB2 -0.06 0.14 0.02 -0.04 3.15 3.22 3hd8B1 PHE 125 HB3 0.00 0.03 -0.30 -0.04 3.06 2.75 3hd8B1 PHE 125 HD2 -0.06 -0.02 -0.50 -0.04 7.28 6.66 3hd8B1 PHE 125 HE2 -0.04 0.06 -0.34 -0.04 7.38 7.02 3hd8B1 PHE 125 HZ 0.17 0.10 -0.13 -0.04 7.32 7.42 3hd8B1 THR 126 H 0.04 0.28 0.30 -0.55 8.28 8.35 3hd8B1 THR 126 HA -0.10 0.17 1.06 -0.75 4.39 4.77 3hd8B1 THR 126 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 3hd8B1 THR 126 HG23 0.15 0.04 -0.01 -0.04 1.22 1.36 3hd8B1 GLN 127 H 0.00 0.59 0.33 -0.55 8.47 8.84 3hd8B1 GLN 127 HA -0.23 0.34 1.09 -0.75 4.36 4.81 3hd8B1 GLN 127 HB2 0.19 -0.10 -0.02 -0.04 2.15 2.18 3hd8B1 GLN 127 HB3 -0.24 0.06 -0.12 -0.04 2.02 1.67 3hd8B1 GLN 127 HG2 0.00 -0.00 -0.14 -0.04 2.40 2.22 3hd8B1 GLN 127 HG3 -0.04 -0.07 -0.32 -0.04 2.39 1.93 3hd8B1 GLN 127 HE21 0.14 -0.01 -0.15 -0.04 6.97 6.91 3hd8B1 GLN 127 HE22 0.12 -0.00 -0.16 -0.04 7.69 7.60 3hd8B1 TYR 128 H -0.35 0.59 0.41 -0.55 8.29 8.40 3hd8B1 TYR 128 HA -0.26 0.26 0.99 -0.75 4.56 4.79 3hd8B1 TYR 128 HB2 -0.98 -0.10 0.06 -0.04 3.06 2.00 3hd8B1 TYR 128 HB3 -1.64 0.03 -0.04 -0.04 2.98 1.30 3hd8B1 TYR 128 HD2 -0.33 -0.00 -0.45 -0.04 7.15 6.33 3hd8B1 TYR 128 HE2 -0.06 -0.00 -0.48 -0.04 6.85 6.26 3hd8B1 TRP 129 H 0.12 0.66 0.36 -0.55 7.97 8.56 3hd8B1 TRP 129 HA 0.17 0.19 1.07 -0.75 4.62 5.30 3hd8B1 TRP 129 HB2 0.14 -0.08 0.05 -0.04 3.23 3.30 3hd8B1 TRP 129 HB3 0.13 0.02 -0.17 -0.04 3.23 3.16 3hd8B1 TRP 129 HD1 -0.01 0.12 -0.52 -0.04 7.22 6.77 3hd8B1 TRP 129 HE1 -0.09 -0.05 -0.29 -0.04 10.20 9.73 3hd8B1 TRP 129 HE3 -0.15 0.03 -0.20 -0.04 7.59 7.23 3hd8B1 TRP 129 HZ2 -0.31 -0.02 -0.18 -0.04 7.44 6.89 3hd8B1 TRP 129 HZ3 -0.57 -0.02 -0.15 -0.04 7.13 6.35 3hd8B1 TRP 129 HH2 -0.52 -0.03 -0.15 -0.04 7.19 6.45 3hd8B1 SER 130 H 0.58 0.76 0.36 -0.55 8.46 9.61 3hd8B1 SER 130 HA 0.44 0.35 0.69 -0.75 4.49 5.21 3hd8B1 SER 130 HB2 0.11 -0.06 0.23 -0.04 3.95 4.20 3hd8B1 SER 130 HB3 0.22 -0.02 -0.10 -0.04 3.93 3.99 3hd8B1 VAL 131 H 0.36 0.72 0.15 -0.55 8.24 8.92 3hd8B1 VAL 131 HA 0.37 0.09 0.93 -0.75 4.13 4.77 3hd8B1 VAL 131 HB 0.27 -0.02 0.10 -0.04 2.12 2.42 3hd8B1 VAL 131 HG13 -0.19 0.09 -0.08 -0.04 0.97 0.75 3hd8B1 VAL 131 HG23 0.24 0.03 -0.24 -0.04 0.95 0.94 3hd8B1 ARG 132 H 0.41 0.56 0.25 -0.55 8.46 9.12 3hd8B1 ARG 132 HA -0.28 0.02 0.53 -0.75 4.34 3.85 3hd8B1 ARG 132 HB2 0.05 0.05 0.26 -0.04 1.90 2.23 3hd8B1 ARG 132 HB3 0.23 0.11 -0.02 -0.04 1.80 2.07 3hd8B1 ARG 132 HG2 -0.19 -0.11 0.15 -0.04 1.67 1.49 3hd8B1 ARG 132 HG3 -0.99 -0.11 -0.02 -0.04 1.67 0.51 3hd8B1 ARG 132 HD2 -0.03 -0.07 0.13 -0.04 3.22 3.21 3hd8B1 ARG 132 HD3 -0.03 0.18 0.15 -0.04 3.22 3.48 3hd8B1 GLN 133 H -0.02 0.53 0.43 -0.55 8.47 8.87 3hd8B1 GLN 133 HA 0.14 0.08 0.28 -0.75 4.36 4.10 3hd8B1 GLN 133 HB2 0.05 -0.05 0.18 -0.04 2.15 2.29 3hd8B1 GLN 133 HB3 0.08 -0.03 0.07 -0.04 2.02 2.10 3hd8B1 GLN 133 HG2 0.08 0.00 -0.05 -0.04 2.40 2.39 3hd8B1 GLN 133 HG3 0.05 0.13 -0.13 -0.04 2.39 2.41 3hd8B1 GLN 133 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 3hd8B1 GLN 133 HE22 0.07 0.01 -0.12 -0.04 7.69 7.61 3hd8B1 SER 134 H 0.12 0.17 0.02 -0.55 8.46 8.23 3hd8B1 SER 134 HA 0.32 0.17 0.67 -0.75 4.49 4.90 3hd8B1 SER 134 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 3hd8B1 SER 134 HB3 0.10 0.01 -0.12 -0.04 3.93 3.87 3hd8B1 LYS 135 H -0.22 0.08 0.10 -0.55 8.42 7.83 3hd8B1 LYS 135 HA -0.70 0.07 0.35 -0.75 4.32 3.29 3hd8B1 LYS 135 HB2 -0.27 -0.04 0.11 -0.04 1.87 1.63 3hd8B1 LYS 135 HB3 -0.36 0.09 0.10 -0.04 1.79 1.57 3hd8B1 LYS 135 HG2 -1.98 -0.10 0.06 -0.04 1.46 -0.60 3hd8B1 LYS 135 HG3 -0.81 -0.04 0.08 -0.04 1.46 0.65 3hd8B1 LYS 135 HD2 -0.25 -0.04 0.06 -0.04 1.69 1.42 3hd8B1 LYS 135 HD3 -0.31 0.05 0.11 -0.04 1.68 1.48 3hd8B1 LYS 135 HE2 -1.19 -0.07 -0.11 -0.04 2.99 1.59 3hd8B1 LYS 135 HE3 -0.30 -0.07 -0.02 -0.04 2.99 2.57 3hd8B1 ARG 136 H -0.13 0.66 0.46 -0.55 8.46 8.90 3hd8B1 ARG 136 HA -0.03 0.06 0.70 -0.75 4.34 4.32 3hd8B1 ARG 136 HB2 0.04 0.01 0.29 -0.04 1.90 2.19 3hd8B1 ARG 136 HB3 0.02 -0.10 0.10 -0.04 1.80 1.78 3hd8B1 ARG 136 HG2 0.02 0.25 0.01 -0.04 1.67 1.92 3hd8B1 ARG 136 HG3 0.03 -0.03 0.12 -0.04 1.67 1.75 3hd8B1 ARG 136 HD2 0.18 -0.05 0.05 -0.04 3.22 3.35 3hd8B1 ARG 136 HD3 0.16 -0.07 -0.01 -0.04 3.22 3.26 3hd8B1 PRO 137 HA 0.02 0.02 0.59 -0.51 4.44 4.56 3hd8B1 PRO 137 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.22 3hd8B1 PRO 137 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 3hd8B1 PRO 137 HG2 0.00 0.00 0.11 -0.04 2.03 2.10 3hd8B1 PRO 137 HG3 0.00 0.02 0.12 -0.04 2.03 2.13 3hd8B1 PRO 137 HD2 -0.00 0.05 0.30 -0.04 3.68 3.98 3hd8B1 PRO 137 HD3 -0.02 0.26 0.27 -0.04 3.65 4.12 3hd8B1 THR 138 H 0.06 0.16 0.24 -0.55 8.28 8.19 3hd8B1 THR 138 HA 0.05 0.14 0.85 -0.75 4.39 4.68 3hd8B1 THR 138 HB 0.16 0.10 0.13 -0.04 4.32 4.66 3hd8B1 THR 138 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 3hd8B1 GLY 139 H 0.08 0.15 0.10 -0.55 8.43 8.22 3hd8B1 GLY 139 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 3hd8B1 GLY 139 HA3 0.06 0.18 0.89 -0.51 4.01 4.63 3hd8B1 SER 140 H 0.02 0.17 -0.25 -0.55 8.46 7.85 3hd8B1 SER 140 HA 0.06 0.15 0.88 -0.75 4.49 4.82 3hd8B1 SER 140 HB2 0.01 0.03 -0.09 -0.04 3.95 3.86 3hd8B1 SER 140 HB3 0.02 0.06 0.02 -0.04 3.93 4.00 3hd8B1 ASN 141 H 0.08 0.09 0.15 -0.55 8.53 8.30 3hd8B1 ASN 141 HA 0.06 0.13 0.48 -0.75 4.76 4.69 3hd8B1 ASN 141 HB2 0.13 -0.02 0.11 -0.04 2.88 3.05 3hd8B1 ASN 141 HB3 0.23 0.01 -0.04 -0.04 2.79 2.95 3hd8B1 ASN 141 HD21 0.15 0.00 -0.01 -0.04 7.03 7.13 3hd8B1 ASN 141 HD22 0.22 0.00 0.00 -0.04 7.74 7.92 3hd8B1 ALA 142 H -0.36 0.51 0.47 -0.55 8.40 8.48 3hd8B1 ALA 142 HA -0.14 0.10 0.88 -0.75 4.34 4.43 3hd8B1 ALA 142 HB3 -0.60 0.03 0.00 -0.04 1.41 0.80 3hd8B1 THR 143 H -0.06 0.24 0.23 -0.55 8.28 8.14 3hd8B1 THR 143 HA -0.08 0.35 1.09 -0.75 4.39 4.99 3hd8B1 THR 143 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 3hd8B1 THR 143 HG23 -0.01 -0.02 -0.16 -0.04 1.22 1.00 3hd8B1 ILE 144 H 0.05 0.75 0.30 -0.55 8.25 8.79 3hd8B1 ILE 144 HA 0.13 0.21 0.84 -0.75 4.18 4.61 3hd8B1 ILE 144 HB 0.09 -0.05 0.19 -0.04 1.89 2.08 3hd8B1 ILE 144 HG12 0.19 0.08 -0.06 -0.04 1.49 1.67 3hd8B1 ILE 144 HG13 0.29 0.01 -0.28 -0.04 1.21 1.18 3hd8B1 ILE 144 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 3hd8B1 ILE 144 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.87 3hd8B1 THR 145 H 0.07 0.22 -0.08 -0.55 8.28 7.94 3hd8B1 THR 145 HA 0.03 0.16 0.69 -0.75 4.39 4.52 3hd8B1 THR 145 HB -0.03 -0.04 0.24 -0.04 4.32 4.45 3hd8B1 THR 145 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 3hd8B1 PHE 146 H 0.15 0.58 0.16 -0.55 8.34 8.67 3hd8B1 PHE 146 HA -0.05 -0.03 0.17 -0.75 4.62 3.96 3hd8B1 PHE 146 HB2 -0.08 0.01 0.07 -0.04 3.15 3.11 3hd8B1 PHE 146 HB3 -0.16 0.19 0.01 -0.04 3.06 3.05 3hd8B1 PHE 146 HD2 -0.23 0.06 -0.04 -0.04 7.28 7.03 3hd8B1 PHE 146 HE2 -0.02 -0.00 -0.23 -0.04 7.38 7.09 3hd8B1 PHE 146 HZ -0.85 0.01 -0.21 -0.04 7.32 6.23 3hd8B1 THR 147 H -0.07 0.07 -0.47 -0.55 8.28 7.27 3hd8B1 THR 147 HA -0.35 0.19 0.41 -0.75 4.39 3.89 3hd8B1 THR 147 HB -0.09 -0.02 0.01 -0.04 4.32 4.19 3hd8B1 THR 147 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 3hd8B1 ASN 148 H -0.18 0.28 -0.07 -0.55 8.53 8.02 3hd8B1 ASN 148 HA -0.22 0.03 0.36 -0.75 4.76 4.18 3hd8B1 ASN 148 HB2 -0.29 0.15 0.11 -0.04 2.88 2.81 3hd8B1 ASN 148 HB3 -0.33 0.05 -0.05 -0.04 2.79 2.42 3hd8B1 ASN 148 HD21 -0.06 -0.01 0.09 -0.04 7.03 7.00 3hd8B1 ASN 148 HD22 -0.09 -0.09 0.14 -0.04 7.74 7.65 3hd8B1 HIS 149 H -0.43 0.24 -0.42 -0.55 8.41 7.26 3hd8B1 HIS 149 HA -0.71 0.07 0.48 -0.75 4.63 3.71 3hd8B1 HIS 149 HB2 -0.86 0.15 0.06 -0.04 3.26 2.58 3hd8B1 HIS 149 HB3 -1.53 0.01 -0.12 -0.04 3.20 1.52 3hd8B1 HIS 149 HD2 -0.18 -0.02 -0.29 -0.04 6.97 6.44 3hd8B1 HIS 149 HE1 -1.34 0.02 -0.18 -0.04 7.75 6.21 3hd8B1 VAL 150 H -0.92 0.56 0.05 -0.55 8.24 7.37 3hd8B1 VAL 150 HA -0.47 0.02 0.43 -0.75 4.13 3.35 3hd8B1 VAL 150 HB -0.45 0.07 0.20 -0.04 2.12 1.91 3hd8B1 VAL 150 HG13 -0.13 -0.02 -0.10 -0.04 0.97 0.69 3hd8B1 VAL 150 HG23 -1.04 0.05 0.03 -0.04 0.95 -0.05 3hd8B1 ASN 151 H -0.30 0.81 -0.06 -0.55 8.53 8.44 3hd8B1 ASN 151 HA -0.08 -0.00 0.40 -0.75 4.76 4.33 3hd8B1 ASN 151 HB2 -0.15 0.06 0.07 -0.04 2.88 2.81 3hd8B1 ASN 151 HB3 -0.08 -0.03 -0.01 -0.04 2.79 2.63 3hd8B1 ASN 151 HD21 -0.05 -0.05 -0.06 -0.04 7.03 6.82 3hd8B1 ASN 151 HD22 -0.09 -0.02 -0.09 -0.04 7.74 7.50 3hd8B1 ALA 152 H -0.27 0.41 -0.25 -0.55 8.40 7.74 3hd8B1 ALA 152 HA 0.01 0.01 0.37 -0.75 4.34 3.97 3hd8B1 ALA 152 HB3 -0.17 0.01 0.05 -0.04 1.41 1.26 3hd8B1 TRP 153 H -0.20 0.67 -0.20 -0.55 7.97 7.69 3hd8B1 TRP 153 HA -0.16 0.01 0.40 -0.75 4.62 4.12 3hd8B1 TRP 153 HB2 -0.08 0.11 0.11 -0.04 3.23 3.32 3hd8B1 TRP 153 HB3 -0.23 -0.01 -0.02 -0.04 3.23 2.93 3hd8B1 TRP 153 HD1 -0.14 -0.02 -0.20 -0.04 7.22 6.81 3hd8B1 TRP 153 HE1 0.07 0.00 -0.25 -0.04 10.20 9.98 3hd8B1 TRP 153 HE3 0.04 0.05 -0.15 -0.04 7.59 7.49 3hd8B1 TRP 153 HZ2 0.11 0.00 -0.19 -0.04 7.44 7.32 3hd8B1 TRP 153 HZ3 -0.17 -0.03 -0.21 -0.04 7.13 6.69 3hd8B1 TRP 153 HH2 0.29 -0.06 -0.28 -0.04 7.19 7.10 3hd8B1 LYS 154 H 0.09 0.60 -0.11 -0.55 8.42 8.45 3hd8B1 LYS 154 HA 0.08 0.01 0.24 -0.75 4.32 3.90 3hd8B1 LYS 154 HB2 0.03 0.13 0.12 -0.04 1.87 2.12 3hd8B1 LYS 154 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 3hd8B1 LYS 154 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.36 3hd8B1 LYS 154 HG3 0.06 -0.04 -0.03 -0.04 1.46 1.41 3hd8B1 LYS 154 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 3hd8B1 LYS 154 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 3hd8B1 LYS 154 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 3hd8B1 LYS 154 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 3hd8B1 SER 155 H 0.07 0.57 -0.18 -0.55 8.46 8.37 3hd8B1 SER 155 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 3hd8B1 SER 155 HB2 -0.04 -0.09 0.12 -0.04 3.95 3.90 3hd8B1 SER 155 HB3 0.03 0.07 0.12 -0.04 3.93 4.11 3hd8B1 HIS 156 H 0.18 0.44 -0.76 -0.55 8.41 7.72 3hd8B1 HIS 156 HA -0.03 0.14 0.89 -0.75 4.63 4.88 3hd8B1 HIS 156 HB2 -0.03 0.04 0.09 -0.04 3.26 3.33 3hd8B1 HIS 156 HB3 -0.07 -0.04 0.21 -0.04 3.20 3.25 3hd8B1 HIS 156 HD2 -0.10 0.49 0.31 -0.04 6.97 7.63 3hd8B1 HIS 156 HE1 -0.03 -0.07 -0.00 -0.04 7.75 7.61 3hd8B1 GLY 157 H 0.03 0.48 -0.10 -0.55 8.43 8.29 3hd8B1 GLY 157 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 3hd8B1 GLY 157 HA3 -0.00 0.04 0.42 -0.51 4.01 3.97 3hd8B1 MET 158 H -0.02 0.52 -0.30 -0.55 8.47 8.12 3hd8B1 MET 158 HA -0.16 0.11 0.72 -0.75 4.52 4.44 3hd8B1 MET 158 HB2 -0.29 0.03 0.01 -0.04 2.15 1.85 3hd8B1 MET 158 HB3 -1.64 -0.07 -0.08 -0.04 2.03 0.20 3hd8B1 MET 158 HG2 -0.59 -0.04 -0.12 -0.04 2.63 1.84 3hd8B1 MET 158 HG3 -0.22 0.14 -0.32 -0.04 2.56 2.11 3hd8B1 MET 158 HE3 -1.10 -0.02 -0.06 -0.04 2.10 0.88 3hd8B1 ASN 159 H 0.11 0.23 -0.04 -0.55 8.53 8.29 3hd8B1 ASN 159 HA 0.15 0.08 0.65 -0.75 4.76 4.88 3hd8B1 ASN 159 HB2 0.08 -0.03 0.02 -0.04 2.88 2.91 3hd8B1 ASN 159 HB3 0.08 0.09 -0.02 -0.04 2.79 2.89 3hd8B1 ASN 159 HD21 0.03 -0.00 -0.10 -0.04 7.03 6.92 3hd8B1 ASN 159 HD22 0.05 0.03 -0.06 -0.04 7.74 7.72 3hd8B1 LEU 160 H 0.17 0.09 0.09 -0.55 8.37 8.18 3hd8B1 LEU 160 HA -0.05 0.07 0.59 -0.75 4.35 4.21 3hd8B1 LEU 160 HB2 0.16 -0.01 0.00 -0.04 1.64 1.75 3hd8B1 LEU 160 HB3 -0.23 0.05 -0.04 -0.04 1.64 1.39 3hd8B1 LEU 160 HG 0.36 0.04 -0.20 -0.04 1.64 1.80 3hd8B1 LEU 160 HD13 0.36 -0.01 -0.09 -0.04 0.93 1.14 3hd8B1 LEU 160 HD23 -0.20 -0.01 -0.16 -0.04 0.89 0.48 3hd8B1 GLY 161 H -0.22 0.03 -0.00 -0.55 8.43 7.70 3hd8B1 GLY 161 HA2 -0.05 0.19 0.22 -0.51 4.01 3.86 3hd8B1 GLY 161 HA3 -0.16 0.18 -0.12 -0.51 4.01 3.41 3hd8B1 SER 162 H -0.01 0.41 0.24 -0.55 8.46 8.56 3hd8B1 SER 162 HA 0.16 0.08 0.44 -0.75 4.49 4.42 3hd8B1 SER 162 HB2 0.08 -0.06 0.11 -0.04 3.95 4.04 3hd8B1 SER 162 HB3 0.06 0.01 0.13 -0.04 3.93 4.09 3hd8B1 ASN 163 H -0.08 0.39 -0.18 -0.55 8.53 8.10 3hd8B1 ASN 163 HA 0.26 0.06 0.88 -0.75 4.76 5.21 3hd8B1 ASN 163 HB2 0.08 0.03 0.05 -0.04 2.88 3.00 3hd8B1 ASN 163 HB3 0.05 -0.02 -0.41 -0.04 2.79 2.37 3hd8B1 ASN 163 HD21 -0.03 -0.05 -0.10 -0.04 7.03 6.80 3hd8B1 ASN 163 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 3hd8B1 TRP 164 H 0.38 0.20 0.15 -0.55 7.97 8.14 3hd8B1 TRP 164 HA 0.00 0.15 0.84 -0.75 4.62 4.86 3hd8B1 TRP 164 HB2 -0.01 0.02 0.17 -0.04 3.23 3.37 3hd8B1 TRP 164 HB3 0.00 -0.04 -0.08 -0.04 3.23 3.08 3hd8B1 TRP 164 HD1 -0.03 0.04 -0.26 -0.04 7.22 6.93 3hd8B1 TRP 164 HE1 -0.06 0.09 -0.17 -0.04 10.20 10.02 3hd8B1 TRP 164 HE3 0.07 -0.01 -0.24 -0.04 7.59 7.38 3hd8B1 TRP 164 HZ2 -0.11 0.03 -0.12 -0.04 7.44 7.19 3hd8B1 TRP 164 HZ3 0.07 -0.02 -0.28 -0.04 7.13 6.86 3hd8B1 TRP 164 HH2 -0.09 -0.01 -0.19 -0.04 7.19 6.87 3hd8B1 ALA 165 H -0.05 0.52 0.21 -0.55 8.40 8.53 3hd8B1 ALA 165 HA -0.01 0.18 0.67 -0.75 4.34 4.44 3hd8B1 ALA 165 HB3 -0.19 -0.03 0.05 -0.04 1.41 1.20 3hd8B1 TYR 166 H -0.26 -0.00 0.15 -0.55 8.29 7.63 3hd8B1 TYR 166 HA -0.15 0.33 -0.01 -0.75 4.56 3.98 3hd8B1 TYR 166 HB2 -0.90 -0.03 -0.10 -0.04 3.06 1.99 3hd8B1 TYR 166 HB3 -0.69 0.03 0.07 -0.04 2.98 2.35 3hd8B1 TYR 166 HD2 -0.29 0.03 -0.21 -0.04 7.15 6.63 3hd8B1 TYR 166 HE2 -0.39 0.01 -0.17 -0.04 6.85 6.26 3hd8B1 GLN 167 H 0.17 0.36 0.00 -0.55 8.47 8.45 3hd8B1 GLN 167 HA -0.07 0.19 0.79 -0.75 4.36 4.52 3hd8B1 GLN 167 HB2 0.24 0.07 -0.13 -0.04 2.15 2.30 3hd8B1 GLN 167 HB3 0.31 -0.02 0.10 -0.04 2.02 2.37 3hd8B1 GLN 167 HG2 0.18 -0.03 -0.11 -0.04 2.40 2.40 3hd8B1 GLN 167 HG3 0.06 0.04 -0.06 -0.04 2.39 2.39 3hd8B1 GLN 167 HE21 -0.26 0.23 -0.04 -0.04 6.97 6.85 3hd8B1 GLN 167 HE22 -0.41 0.02 -0.13 -0.04 7.69 7.14 3hd8B1 VAL 168 H -0.10 0.80 0.31 -0.55 8.24 8.70 3hd8B1 VAL 168 HA 0.12 0.14 0.94 -0.75 4.13 4.58 3hd8B1 VAL 168 HB 0.06 0.05 -0.56 -0.04 2.12 1.63 3hd8B1 VAL 168 HG13 0.15 -0.04 -0.52 -0.04 0.97 0.51 3hd8B1 VAL 168 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 3hd8B1 MET 169 H 0.07 0.65 0.25 -0.55 8.47 8.89 3hd8B1 MET 169 HA 0.06 0.11 0.82 -0.75 4.52 4.76 3hd8B1 MET 169 HB2 0.09 -0.03 0.14 -0.04 2.15 2.31 3hd8B1 MET 169 HB3 0.14 0.00 0.25 -0.04 2.03 2.39 3hd8B1 MET 169 HG2 -0.23 -0.04 -0.09 -0.04 2.63 2.22 3hd8B1 MET 169 HG3 -0.15 0.05 -0.19 -0.04 2.56 2.23 3hd8B1 MET 169 HE3 -0.81 0.00 -0.22 -0.04 2.10 1.03 3hd8B1 ALA 170 H 0.12 1.01 0.41 -0.55 8.40 9.39 3hd8B1 ALA 170 HA 0.11 0.23 1.04 -0.75 4.34 4.96 3hd8B1 ALA 170 HB3 0.16 -0.02 -0.22 -0.04 1.41 1.29 3hd8B1 THR 171 H 0.16 0.91 0.39 -0.55 8.28 9.19 3hd8B1 THR 171 HA 0.27 0.27 0.86 -0.75 4.39 5.05 3hd8B1 THR 171 HB 0.42 0.01 0.18 -0.04 4.32 4.89 3hd8B1 THR 171 HG23 0.53 -0.02 -0.22 -0.04 1.22 1.48 3hd8B1 GLU 172 H 0.10 0.66 0.26 -0.55 8.60 9.07 3hd8B1 GLU 172 HA -0.51 0.32 1.03 -0.75 4.29 4.38 3hd8B1 GLU 172 HB2 -0.14 -0.01 -0.03 -0.04 2.09 1.87 3hd8B1 GLU 172 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.00 3hd8B1 GLU 172 HG2 -0.37 -0.09 -0.24 -0.04 2.34 1.60 3hd8B1 GLU 172 HG3 -0.36 0.11 -0.09 -0.04 2.34 1.96 3hd8B1 GLY 173 H -1.29 0.53 0.26 -0.55 8.43 7.39 3hd8B1 GLY 173 HA2 -0.27 0.19 0.93 -0.51 4.01 4.35 3hd8B1 GLY 173 HA3 -1.17 -0.01 0.11 -0.51 4.01 2.43 3hd8B1 TYR 174 H 0.10 0.68 0.01 -0.55 8.29 8.54 3hd8B1 TYR 174 HA -0.01 0.12 0.23 -0.75 4.56 4.15 3hd8B1 TYR 174 HB2 -0.09 0.07 0.33 -0.04 3.06 3.33 3hd8B1 TYR 174 HB3 -0.17 -0.12 -0.44 -0.04 2.98 2.20 3hd8B1 TYR 174 HD2 -0.03 -0.04 -0.07 -0.04 7.15 6.97 3hd8B1 TYR 174 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.72 3hd8B1 GLN 175 H -0.28 0.47 0.05 -0.55 8.47 8.17 3hd8B1 GLN 175 HA -0.13 0.37 0.43 -0.75 4.36 4.28 3hd8B1 GLN 175 HB2 -0.54 -0.00 0.09 -0.04 2.15 1.66 3hd8B1 GLN 175 HB3 -0.20 -0.02 0.23 -0.04 2.02 1.99 3hd8B1 GLN 175 HG2 -0.94 -0.01 0.05 -0.04 2.40 1.45 3hd8B1 GLN 175 HG3 -0.42 -0.02 0.03 -0.04 2.39 1.93 3hd8B1 GLN 175 HE21 -0.05 -0.02 0.05 -0.04 6.97 6.91 3hd8B1 GLN 175 HE22 -0.10 -0.03 0.08 -0.04 7.69 7.59 3hd8B1 SER 176 H 0.14 0.10 -0.05 -0.55 8.46 8.10 3hd8B1 SER 176 HA 0.08 0.15 0.78 -0.75 4.49 4.75 3hd8B1 SER 176 HB2 0.22 0.14 0.01 -0.04 3.95 4.28 3hd8B1 SER 176 HB3 0.17 0.12 -0.30 -0.04 3.93 3.88 3hd8B1 SER 177 H -0.01 0.64 0.34 -0.55 8.46 8.89 3hd8B1 SER 177 HA -0.41 0.11 0.58 -0.75 4.49 4.01 3hd8B1 SER 177 HB2 -0.18 0.05 0.16 -0.04 3.95 3.95 3hd8B1 SER 177 HB3 -0.31 0.09 0.20 -0.04 3.93 3.87 3hd8B1 GLY 178 H -1.19 0.70 0.38 -0.55 8.43 7.78 3hd8B1 GLY 178 HA2 -0.87 0.24 0.60 -0.51 4.01 3.47 3hd8B1 GLY 178 HA3 -2.41 0.01 0.33 -0.51 4.01 1.43 3hd8B1 SER 179 H -0.55 0.56 0.24 -0.55 8.46 8.16 3hd8B1 SER 179 HA -0.01 0.32 0.84 -0.75 4.49 4.89 3hd8B1 SER 179 HB2 -0.11 -0.04 0.05 -0.04 3.95 3.81 3hd8B1 SER 179 HB3 -0.01 0.01 0.05 -0.04 3.93 3.95 3hd8B1 SER 180 H 0.30 0.68 0.33 -0.55 8.46 9.24 3hd8B1 SER 180 HA 0.39 0.25 0.67 -0.75 4.49 5.04 3hd8B1 SER 180 HB2 0.78 -0.03 -0.20 -0.04 3.95 4.45 3hd8B1 SER 180 HB3 0.48 -0.08 -0.06 -0.04 3.93 4.22 3hd8B1 ASN 181 H 0.21 0.66 0.27 -0.55 8.53 9.13 3hd8B1 ASN 181 HA 0.04 0.26 0.97 -0.75 4.76 5.28 3hd8B1 ASN 181 HB2 0.09 0.01 -0.06 -0.04 2.88 2.88 3hd8B1 ASN 181 HB3 0.09 -0.17 0.17 -0.04 2.79 2.84 3hd8B1 ASN 181 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.98 3hd8B1 ASN 181 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.74 3hd8B1 VAL 182 H -0.28 0.70 0.34 -0.55 8.24 8.45 3hd8B1 VAL 182 HA 0.03 0.18 1.15 -0.75 4.13 4.73 3hd8B1 VAL 182 HB -1.08 0.03 0.03 -0.04 2.12 1.05 3hd8B1 VAL 182 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.76 3hd8B1 VAL 182 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.65 3hd8B1 THR 183 H 0.17 0.56 0.33 -0.55 8.28 8.79 3hd8B1 THR 183 HA 0.17 0.26 0.86 -0.75 4.39 4.92 3hd8B1 THR 183 HB 0.35 -0.04 0.17 -0.04 4.32 4.76 3hd8B1 THR 183 HG23 0.26 -0.00 -0.18 -0.04 1.22 1.26 3hd8B1 VAL 184 H 0.25 0.67 0.20 -0.55 8.24 8.81 3hd8B1 VAL 184 HA 0.17 0.23 1.13 -0.75 4.13 4.91 3hd8B1 VAL 184 HB 0.10 -0.02 0.17 -0.04 2.12 2.33 3hd8B1 VAL 184 HG13 0.09 -0.00 0.05 -0.04 0.97 1.07 3hd8B1 VAL 184 HG23 0.20 0.04 0.01 -0.04 0.95 1.17 3hd8B1 TRP 185 H -0.10 0.76 0.26 -0.55 7.97 8.34 3hd8B1 TRP 185 HA 0.21 0.11 0.09 -0.75 4.62 4.28 3hd8B1 TRP 185 HB2 0.15 0.06 0.14 -0.04 3.23 3.53 3hd8B1 TRP 185 HB3 0.12 0.04 0.13 -0.04 3.23 3.47 3hd8B1 TRP 185 HD1 0.10 0.04 0.03 -0.04 7.22 7.34 3hd8B1 TRP 185 HE1 0.06 0.00 -0.03 -0.04 10.20 10.19 3hd8B1 TRP 185 HE3 0.10 -0.06 -0.67 -0.04 7.59 6.92 3hd8B1 TRP 185 HZ2 0.03 -0.01 -0.08 -0.04 7.44 7.34 3hd8B1 TRP 185 HZ3 0.07 0.01 -0.20 -0.04 7.13 6.97 3hd8B1 TRP 185 HH2 0.02 -0.02 -0.19 -0.04 7.19 6.96