============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 11 0.840 -1.809 68.423 12.958 -99.200 -91.000 TYR 23 0.840 -0.271 57.045 -25.565 -99.200 -91.000 TYR 29 0.840 -4.871 56.620 -23.478 -99.200 -91.000 TRP 31 1.040 -1.853 60.296 -17.436 -99.200 -91.000 TRP6 31 1.020 -0.800 58.253 -18.026 -99.200 -91.000 TRP 33 1.040 -2.302 60.732 -8.355 -99.200 -91.000 TRP6 33 1.020 -0.557 59.595 -7.210 -99.200 -91.000 PHE 37 1.000 -5.279 46.403 1.216 -99.200 -91.000 TRP 44 1.040 -11.101 60.287 -8.140 -99.200 -91.000 TRP6 44 1.020 -12.458 61.886 -9.246 -99.200 -91.000 TYR 47 0.840 -10.121 64.478 -14.214 -99.200 -91.000 TYR 50 0.840 -5.255 65.925 -24.425 -99.200 -91.000 TYR 56 0.840 -15.808 70.259 -9.848 -99.200 -91.000 PHE 75 1.000 0.738 60.802 -12.963 -99.200 -91.000 PHE 76 1.000 7.119 65.990 -9.139 -99.200 -91.000 TYR 90 0.840 -1.416 57.757 -0.550 -99.200 -91.000 TYR 91 0.840 -3.555 50.107 -5.341 -99.200 -91.000 TYR 95 0.840 -12.468 58.113 -15.654 -99.200 -91.000 TYR 96 0.840 -8.605 54.107 -23.754 -99.200 -91.000 TYR 97 0.840 -9.626 62.097 -22.107 -99.200 -91.000 TYR 99 0.840 -13.719 55.227 -26.850 -99.200 -91.000 TRP 100 1.040 -16.329 59.829 -19.490 -99.200 -91.000 TRP6 100 1.020 -14.842 61.248 -18.291 -99.200 -91.000 TYR 101 0.840 -11.925 50.889 -20.544 -99.200 -91.000 PHE 102 1.000 -11.382 54.956 -12.937 -99.200 -91.000 TRP 105 1.040 -7.742 50.616 -11.193 -99.200 -91.000 TRP6 105 1.020 -8.243 51.316 -8.981 -99.200 -91.000 TYR 124 0.840 17.303 37.474 14.774 -99.200 -91.000 TYR 141 0.840 9.674 44.919 8.947 -99.200 -91.000 PHE 142 1.000 7.210 52.443 12.356 -99.200 -91.000 TRP 150 1.040 11.615 31.645 0.626 -99.200 -91.000 TRP6 150 1.020 12.919 30.840 2.439 -99.200 -91.000 HIS 160 0.900 2.029 28.071 1.766 -99.200 -91.000 PHE 162 1.000 2.960 32.236 7.315 -99.200 -91.000 TYR 171 0.840 4.493 47.568 10.919 -99.200 -91.000 TRP 184 1.040 18.247 22.092 4.239 -99.200 -91.000 TRP6 184 1.020 18.458 21.179 6.420 -99.200 -91.000 HIS 195 0.900 12.630 48.357 5.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bgxH1 GLN 5 HA -0.02 -0.15 0.27 -0.75 4.36 3.70 1bgxH1 GLN 5 HB2 -0.02 0.00 0.06 -0.04 2.15 2.15 1bgxH1 GLN 5 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 1bgxH1 GLN 5 HG2 -0.03 0.11 -0.18 -0.04 2.40 2.26 1bgxH1 GLN 5 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1bgxH1 GLN 5 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1bgxH1 GLN 5 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1bgxH1 GLU 6 H -0.03 -0.01 0.14 -0.55 8.60 8.15 1bgxH1 GLU 6 HA -0.03 0.14 0.68 -0.75 4.29 4.33 1bgxH1 GLU 6 HB2 -0.00 -0.12 0.17 -0.04 2.09 2.09 1bgxH1 GLU 6 HB3 0.06 0.06 -0.07 -0.04 1.99 2.00 1bgxH1 GLU 6 HG2 0.10 0.18 -0.06 -0.04 2.34 2.53 1bgxH1 GLU 6 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 1bgxH1 SER 7 H -0.02 0.60 0.41 -0.55 8.46 8.90 1bgxH1 SER 7 HA -0.01 0.13 0.91 -0.75 4.49 4.77 1bgxH1 SER 7 HB2 -0.06 0.06 0.17 -0.04 3.95 4.08 1bgxH1 SER 7 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 1bgxH1 GLY 8 H 0.00 0.30 0.19 -0.55 8.43 8.38 1bgxH1 GLY 8 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 1bgxH1 GLY 8 HA3 0.01 0.09 0.55 -0.51 4.01 4.15 1bgxH1 PRO 9 HA -0.00 0.11 0.68 -0.51 4.44 4.73 1bgxH1 PRO 9 HB2 0.01 0.13 0.11 -0.04 2.28 2.49 1bgxH1 PRO 9 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 1bgxH1 PRO 9 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 1bgxH1 PRO 9 HG3 -0.00 0.00 0.13 -0.04 2.03 2.12 1bgxH1 PRO 9 HD2 -0.01 0.22 0.32 -0.04 3.68 4.17 1bgxH1 PRO 9 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 1bgxH1 GLY 10 H -0.00 0.14 0.23 -0.55 8.43 8.25 1bgxH1 GLY 10 HA2 0.00 0.17 0.73 -0.51 4.01 4.40 1bgxH1 GLY 10 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 1bgxH1 LEU 11 H 0.02 0.11 0.05 -0.55 8.37 8.00 1bgxH1 LEU 11 HA 0.04 0.27 0.83 -0.75 4.35 4.74 1bgxH1 LEU 11 HB2 0.05 0.02 -0.23 -0.04 1.64 1.44 1bgxH1 LEU 11 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.60 1bgxH1 LEU 11 HG 0.12 0.02 -0.22 -0.04 1.64 1.51 1bgxH1 LEU 11 HD13 0.19 -0.01 0.01 -0.04 0.93 1.07 1bgxH1 LEU 11 HD23 0.25 0.07 -0.23 -0.04 0.89 0.94 1bgxH1 VAL 12 H 0.07 0.37 0.27 -0.55 8.24 8.40 1bgxH1 VAL 12 HA 0.04 0.09 0.71 -0.75 4.13 4.21 1bgxH1 VAL 12 HB 0.03 0.02 -0.20 -0.04 2.12 1.93 1bgxH1 VAL 12 HG13 0.04 0.00 -0.18 -0.04 0.97 0.80 1bgxH1 VAL 12 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 1bgxH1 LYS 13 H 0.04 0.08 0.13 -0.55 8.42 8.11 1bgxH1 LYS 13 HA 0.05 0.27 0.65 -0.75 4.32 4.54 1bgxH1 LYS 13 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 1bgxH1 LYS 13 HB3 0.05 0.04 0.10 -0.04 1.79 1.93 1bgxH1 LYS 13 HG2 0.04 -0.07 0.03 -0.04 1.46 1.42 1bgxH1 LYS 13 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1bgxH1 LYS 13 HD2 0.04 -0.03 0.06 -0.04 1.69 1.72 1bgxH1 LYS 13 HD3 0.06 0.21 0.05 -0.04 1.68 1.95 1bgxH1 LYS 13 HE2 0.05 -0.06 -0.10 -0.04 2.99 2.84 1bgxH1 LYS 13 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 1bgxH1 PRO 14 HA -0.03 0.29 0.51 -0.51 4.44 4.71 1bgxH1 PRO 14 HB2 0.15 0.01 -0.00 -0.04 2.28 2.40 1bgxH1 PRO 14 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.96 1bgxH1 PRO 14 HG2 0.05 -0.01 -0.02 -0.04 2.03 2.02 1bgxH1 PRO 14 HG3 0.02 0.05 -0.12 -0.04 2.03 1.94 1bgxH1 PRO 14 HD2 0.06 0.09 0.12 -0.04 3.68 3.90 1bgxH1 PRO 14 HD3 0.05 0.21 -0.07 -0.04 3.65 3.80 1bgxH1 TYR 15 H -0.22 0.41 0.11 -0.55 8.29 8.04 1bgxH1 TYR 15 HA 0.01 -0.05 0.19 -0.75 4.56 3.96 1bgxH1 TYR 15 HB2 0.01 0.15 -0.05 -0.04 3.06 3.12 1bgxH1 TYR 15 HB3 0.00 -0.02 0.19 -0.04 2.98 3.11 1bgxH1 TYR 15 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 1bgxH1 TYR 15 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 1bgxH1 GLN 16 H 0.04 0.24 -0.40 -0.55 8.47 7.80 1bgxH1 GLN 16 HA 0.04 0.16 0.73 -0.75 4.36 4.54 1bgxH1 GLN 16 HB2 0.03 0.16 -0.02 -0.04 2.15 2.28 1bgxH1 GLN 16 HB3 0.02 -0.08 0.15 -0.04 2.02 2.07 1bgxH1 GLN 16 HG2 0.04 -0.01 -0.09 -0.04 2.40 2.31 1bgxH1 GLN 16 HG3 0.05 0.16 -0.23 -0.04 2.39 2.34 1bgxH1 GLN 16 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1bgxH1 GLN 16 HE22 0.02 -0.00 0.00 -0.04 7.69 7.67 1bgxH1 SER 17 H 0.00 0.18 0.17 -0.55 8.46 8.26 1bgxH1 SER 17 HA -0.02 0.20 0.95 -0.75 4.49 4.87 1bgxH1 SER 17 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 1bgxH1 SER 17 HB3 -0.04 0.07 -0.06 -0.04 3.93 3.86 1bgxH1 LEU 18 H -0.05 0.51 0.21 -0.55 8.37 8.49 1bgxH1 LEU 18 HA -0.04 0.15 0.78 -0.75 4.35 4.48 1bgxH1 LEU 18 HB2 -0.05 0.04 0.01 -0.04 1.64 1.60 1bgxH1 LEU 18 HB3 -0.11 -0.14 0.11 -0.04 1.64 1.46 1bgxH1 LEU 18 HG -0.15 0.01 -0.23 -0.04 1.64 1.23 1bgxH1 LEU 18 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1bgxH1 LEU 18 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1bgxH1 SER 19 H -0.05 0.22 0.15 -0.55 8.46 8.24 1bgxH1 SER 19 HA -0.05 0.36 1.09 -0.75 4.49 5.13 1bgxH1 SER 19 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1bgxH1 SER 19 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 1bgxH1 LEU 20 H -0.08 0.43 0.31 -0.55 8.37 8.48 1bgxH1 LEU 20 HA -0.00 0.30 1.02 -0.75 4.35 4.92 1bgxH1 LEU 20 HB2 -0.31 -0.06 -0.01 -0.04 1.64 1.22 1bgxH1 LEU 20 HB3 0.05 0.01 0.04 -0.04 1.64 1.69 1bgxH1 LEU 20 HG -0.21 -0.10 -0.30 -0.04 1.64 1.00 1bgxH1 LEU 20 HD13 -0.51 -0.01 -0.12 -0.04 0.93 0.24 1bgxH1 LEU 20 HD23 -0.00 0.04 -0.06 -0.04 0.89 0.82 1bgxH1 SER 21 H 0.04 0.46 0.27 -0.55 8.46 8.68 1bgxH1 SER 21 HA -0.12 0.21 0.71 -0.75 4.49 4.54 1bgxH1 SER 21 HB2 -0.57 -0.01 -0.11 -0.04 3.95 3.21 1bgxH1 SER 21 HB3 -0.42 0.03 -0.18 -0.04 3.93 3.32 1bgxH1 CYS 22 H -0.48 0.43 0.23 -0.55 8.50 8.13 1bgxH1 CYS 22 HA -0.25 0.30 0.96 -0.75 4.58 4.83 1bgxH1 CYS 22 HB2 -0.81 -0.03 0.13 -0.04 2.97 2.23 1bgxH1 CYS 22 HB3 -0.74 0.05 0.02 -0.04 2.97 2.26 1bgxH1 THR 23 H -0.21 0.39 0.19 -0.55 8.28 8.10 1bgxH1 THR 23 HA -0.26 0.07 0.79 -0.75 4.39 4.24 1bgxH1 THR 23 HB -0.10 0.01 0.04 -0.04 4.32 4.23 1bgxH1 THR 23 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 1bgxH1 VAL 24 H -0.14 0.58 0.37 -0.55 8.24 8.50 1bgxH1 VAL 24 HA -0.04 0.12 0.85 -0.75 4.13 4.30 1bgxH1 VAL 24 HB -0.25 0.01 -0.18 -0.04 2.12 1.67 1bgxH1 VAL 24 HG13 -0.26 -0.01 -0.11 -0.04 0.97 0.55 1bgxH1 VAL 24 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.88 1bgxH1 THR 25 H 0.04 0.25 0.20 -0.55 8.28 8.21 1bgxH1 THR 25 HA 0.01 0.18 0.72 -0.75 4.39 4.56 1bgxH1 THR 25 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1bgxH1 THR 25 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 1bgxH1 GLY 26 H 0.04 0.18 0.03 -0.55 8.43 8.13 1bgxH1 GLY 26 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 1bgxH1 GLY 26 HA3 0.11 0.13 0.66 -0.51 4.01 4.40 1bgxH1 TYR 27 H 0.27 0.34 0.03 -0.55 8.29 8.38 1bgxH1 TYR 27 HA 0.07 0.03 0.68 -0.75 4.56 4.58 1bgxH1 TYR 27 HB2 0.15 -0.02 0.12 -0.04 3.06 3.27 1bgxH1 TYR 27 HB3 0.28 0.05 0.10 -0.04 2.98 3.37 1bgxH1 TYR 27 HD2 0.12 0.06 -0.05 -0.04 7.15 7.23 1bgxH1 TYR 27 HE2 -0.33 -0.04 -0.04 -0.04 6.85 6.41 1bgxH1 SER 28 H -0.14 0.11 0.15 -0.55 8.46 8.04 1bgxH1 SER 28 HA 0.04 0.19 0.48 -0.75 4.49 4.44 1bgxH1 SER 28 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1bgxH1 SER 28 HB3 -0.03 0.10 0.06 -0.04 3.93 4.03 1bgxH1 ILE 29 H 0.02 0.18 0.08 -0.55 8.25 7.98 1bgxH1 ILE 29 HA 0.36 0.24 0.59 -0.75 4.18 4.62 1bgxH1 ILE 29 HB 0.05 0.10 0.14 -0.04 1.89 2.14 1bgxH1 ILE 29 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.45 1bgxH1 ILE 29 HG13 0.03 0.00 0.01 -0.04 1.21 1.21 1bgxH1 ILE 29 HG23 -0.53 0.02 -0.10 -0.04 0.93 0.28 1bgxH1 ILE 29 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1bgxH1 THR 30 H 0.10 -0.05 -0.61 -0.55 8.28 7.17 1bgxH1 THR 30 HA 0.16 0.39 0.76 -0.75 4.39 4.94 1bgxH1 THR 30 HB 0.04 0.00 0.03 -0.04 4.32 4.35 1bgxH1 THR 30 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1bgxH1 SER 31 H 0.03 0.07 0.04 -0.55 8.46 8.06 1bgxH1 SER 31 HA -0.00 0.12 0.59 -0.75 4.49 4.44 1bgxH1 SER 31 HB2 -0.46 0.06 0.18 -0.04 3.95 3.68 1bgxH1 SER 31 HB3 -0.31 0.00 0.03 -0.04 3.93 3.61 1bgxH1 ASP 31 H -0.02 0.33 0.17 -0.55 8.40 8.33 1bgxH1 ASP 31 HA -0.69 0.04 0.30 -0.75 4.63 3.53 1bgxH1 ASP 31 HB2 -0.38 0.05 -0.26 -0.04 2.71 2.08 1bgxH1 ASP 31 HB3 -0.99 0.02 0.00 -0.04 2.70 1.69 1bgxH1 TYR 32 H -0.57 0.11 0.09 -0.55 8.29 7.37 1bgxH1 TYR 32 HA -0.72 0.06 0.43 -0.75 4.56 3.57 1bgxH1 TYR 32 HB2 -0.63 0.13 -0.01 -0.04 3.06 2.52 1bgxH1 TYR 32 HB3 -0.85 0.12 0.08 -0.04 2.98 2.29 1bgxH1 TYR 32 HD2 -0.75 0.10 0.05 -0.04 7.15 6.50 1bgxH1 TYR 32 HE2 -1.03 0.01 0.00 -0.04 6.85 5.79 1bgxH1 ALA 33 H -0.13 0.33 0.14 -0.55 8.40 8.20 1bgxH1 ALA 33 HA 0.24 0.29 0.75 -0.75 4.34 4.86 1bgxH1 ALA 33 HB3 0.24 -0.06 -0.09 -0.04 1.41 1.46 1bgxH1 TRP 34 H 0.37 0.66 0.22 -0.55 7.97 8.67 1bgxH1 TRP 34 HA -0.05 0.09 1.05 -0.75 4.62 4.96 1bgxH1 TRP 34 HB2 -0.80 -0.00 0.17 -0.04 3.23 2.56 1bgxH1 TRP 34 HB3 -0.53 0.10 0.04 -0.04 3.23 2.80 1bgxH1 TRP 34 HD1 -0.05 0.31 0.09 -0.04 7.22 7.53 1bgxH1 TRP 34 HE1 0.10 0.08 -0.07 -0.04 10.20 10.27 1bgxH1 TRP 34 HE3 0.07 0.06 -0.08 -0.04 7.59 7.60 1bgxH1 TRP 34 HZ2 0.22 0.07 -0.17 -0.04 7.44 7.51 1bgxH1 TRP 34 HZ3 0.09 -0.01 -0.08 -0.04 7.13 7.10 1bgxH1 TRP 34 HH2 0.16 -0.01 -0.07 -0.04 7.19 7.23 1bgxH1 ASN 35 H 0.10 0.11 -0.13 -0.55 8.53 8.06 1bgxH1 ASN 35 HA 0.42 0.23 0.71 -0.75 4.76 5.37 1bgxH1 ASN 35 HB2 0.18 -0.12 -0.21 -0.04 2.88 2.69 1bgxH1 ASN 35 HB3 0.54 -0.00 0.00 -0.04 2.79 3.29 1bgxH1 ASN 35 HD21 0.30 -0.03 -0.19 -0.04 7.03 7.07 1bgxH1 ASN 35 HD22 0.11 -0.02 -0.17 -0.04 7.74 7.62 1bgxH1 TRP 36 H 0.48 0.33 0.23 -0.55 7.97 8.46 1bgxH1 TRP 36 HA 0.17 0.24 0.87 -0.75 4.62 5.15 1bgxH1 TRP 36 HB2 0.09 0.01 0.00 -0.04 3.23 3.28 1bgxH1 TRP 36 HB3 0.14 -0.04 -0.07 -0.04 3.23 3.22 1bgxH1 TRP 36 HD1 0.18 0.02 -0.31 -0.04 7.22 7.07 1bgxH1 TRP 36 HE1 0.59 0.06 -0.17 -0.04 10.20 10.64 1bgxH1 TRP 36 HE3 0.19 -0.02 -0.14 -0.04 7.59 7.57 1bgxH1 TRP 36 HZ2 -0.08 0.08 -0.15 -0.04 7.44 7.25 1bgxH1 TRP 36 HZ3 0.05 -0.02 -0.22 -0.04 7.13 6.90 1bgxH1 TRP 36 HH2 -0.08 -0.04 -0.22 -0.04 7.19 6.81 1bgxH1 ILE 37 H 0.26 0.60 0.29 -0.55 8.25 8.84 1bgxH1 ILE 37 HA 0.34 0.19 0.96 -0.75 4.18 4.91 1bgxH1 ILE 37 HB -0.24 -0.04 0.02 -0.04 1.89 1.60 1bgxH1 ILE 37 HG12 0.13 0.00 -0.03 -0.04 1.49 1.55 1bgxH1 ILE 37 HG13 0.29 -0.06 -0.60 -0.04 1.21 0.81 1bgxH1 ILE 37 HG23 0.21 0.09 -0.04 -0.04 0.93 1.14 1bgxH1 ILE 37 HD13 -0.81 -0.02 -0.12 -0.04 0.88 -0.10 1bgxH1 ARG 38 H 0.26 0.33 0.26 -0.55 8.46 8.77 1bgxH1 ARG 38 HA 0.33 0.31 0.91 -0.75 4.34 5.14 1bgxH1 ARG 38 HB2 -0.03 0.13 -0.08 -0.04 1.90 1.88 1bgxH1 ARG 38 HB3 0.10 -0.08 -0.12 -0.04 1.80 1.65 1bgxH1 ARG 38 HG2 0.21 0.04 0.02 -0.04 1.67 1.90 1bgxH1 ARG 38 HG3 0.11 0.03 -0.09 -0.04 1.67 1.68 1bgxH1 ARG 38 HD2 0.00 -0.11 -0.04 -0.04 3.22 3.03 1bgxH1 ARG 38 HD3 0.25 -0.00 -0.09 -0.04 3.22 3.33 1bgxH1 GLN 39 H 0.19 0.53 0.08 -0.55 8.47 8.73 1bgxH1 GLN 39 HA 0.07 0.06 0.21 -0.75 4.36 3.95 1bgxH1 GLN 39 HB2 0.15 0.01 -0.30 -0.04 2.15 1.97 1bgxH1 GLN 39 HB3 0.45 0.09 -0.08 -0.04 2.02 2.44 1bgxH1 GLN 39 HG2 -0.41 -0.16 0.02 -0.04 2.40 1.81 1bgxH1 GLN 39 HG3 -0.15 0.04 -0.11 -0.04 2.39 2.12 1bgxH1 GLN 39 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.84 1bgxH1 GLN 39 HE22 0.26 0.01 -0.07 -0.04 7.69 7.85 1bgxH1 PHE 40 H -0.17 -0.04 -0.06 -0.55 8.34 7.52 1bgxH1 PHE 40 HA 0.03 -0.29 0.34 -0.75 4.62 3.94 1bgxH1 PHE 40 HB2 0.04 0.18 -0.30 -0.04 3.15 3.03 1bgxH1 PHE 40 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 1bgxH1 PHE 40 HD2 0.08 0.02 -0.03 -0.04 7.28 7.31 1bgxH1 PHE 40 HE2 0.06 0.02 -0.01 -0.04 7.38 7.41 1bgxH1 PHE 40 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30 1bgxH1 PRO 41 HA 0.42 0.05 0.42 -0.51 4.44 4.82 1bgxH1 PRO 41 HB2 0.09 0.01 0.05 -0.04 2.28 2.39 1bgxH1 PRO 41 HB3 0.14 0.01 0.11 -0.04 2.02 2.25 1bgxH1 PRO 41 HG2 0.08 0.02 0.12 -0.04 2.03 2.22 1bgxH1 PRO 41 HG3 0.11 0.04 0.06 -0.04 2.03 2.19 1bgxH1 PRO 41 HD2 0.08 -0.03 0.48 -0.04 3.68 4.17 1bgxH1 PRO 41 HD3 0.09 0.63 0.16 -0.04 3.65 4.49 1bgxH1 GLY 42 H 0.04 0.29 -0.02 -0.55 8.43 8.19 1bgxH1 GLY 42 HA2 0.01 0.15 0.52 -0.51 4.01 4.18 1bgxH1 GLY 42 HA3 0.00 0.04 0.34 -0.51 4.01 3.89 1bgxH1 ASN 43 H -0.13 -0.02 -0.59 -0.55 8.53 7.24 1bgxH1 ASN 43 HA -0.40 -0.09 0.22 -0.75 4.76 3.73 1bgxH1 ASN 43 HB2 -0.18 0.05 -0.29 -0.04 2.88 2.42 1bgxH1 ASN 43 HB3 -0.15 0.06 0.10 -0.04 2.79 2.76 1bgxH1 ASN 43 HD21 -0.20 0.00 0.03 -0.04 7.03 6.82 1bgxH1 ASN 43 HD22 -0.16 0.00 0.05 -0.04 7.74 7.60 1bgxH1 LYS 44 H -0.05 -0.00 -0.67 -0.55 8.42 7.14 1bgxH1 LYS 44 HA -0.04 0.09 0.63 -0.75 4.32 4.24 1bgxH1 LYS 44 HB2 -0.02 0.06 -0.03 -0.04 1.87 1.85 1bgxH1 LYS 44 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 1bgxH1 LYS 44 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1bgxH1 LYS 44 HG3 0.02 0.18 -0.12 -0.04 1.46 1.49 1bgxH1 LYS 44 HD2 -0.02 -0.02 0.09 -0.04 1.69 1.70 1bgxH1 LYS 44 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1bgxH1 LYS 44 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1bgxH1 LYS 44 HE3 0.02 0.08 0.03 -0.04 2.99 3.07 1bgxH1 LEU 45 H -0.01 0.09 0.15 -0.55 8.37 8.06 1bgxH1 LEU 45 HA 0.07 0.25 0.63 -0.75 4.35 4.54 1bgxH1 LEU 45 HB2 0.04 -0.08 0.06 -0.04 1.64 1.62 1bgxH1 LEU 45 HB3 0.11 0.00 0.13 -0.04 1.64 1.85 1bgxH1 LEU 45 HG 0.02 0.04 -0.01 -0.04 1.64 1.64 1bgxH1 LEU 45 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.82 1bgxH1 LEU 45 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1bgxH1 GLU 46 H 0.15 0.36 0.22 -0.55 8.60 8.79 1bgxH1 GLU 46 HA 0.15 0.07 0.59 -0.75 4.29 4.34 1bgxH1 GLU 46 HB2 0.10 0.09 -0.23 -0.04 2.09 2.00 1bgxH1 GLU 46 HB3 0.14 -0.04 -0.03 -0.04 1.99 2.02 1bgxH1 GLU 46 HG2 0.16 0.14 0.08 -0.04 2.34 2.69 1bgxH1 GLU 46 HG3 0.12 -0.02 0.14 -0.04 2.34 2.54 1bgxH1 TRP 47 H 0.34 0.12 0.19 -0.55 7.97 8.07 1bgxH1 TRP 47 HA 0.12 0.20 0.96 -0.75 4.62 5.14 1bgxH1 TRP 47 HB2 0.10 0.01 0.10 -0.04 3.23 3.39 1bgxH1 TRP 47 HB3 0.12 0.01 0.08 -0.04 3.23 3.39 1bgxH1 TRP 47 HD1 0.11 0.22 0.19 -0.04 7.22 7.70 1bgxH1 TRP 47 HE1 0.26 0.00 -0.05 -0.04 10.20 10.38 1bgxH1 TRP 47 HE3 0.16 -0.01 -0.04 -0.04 7.59 7.66 1bgxH1 TRP 47 HZ2 0.55 -0.03 -0.15 -0.04 7.44 7.77 1bgxH1 TRP 47 HZ3 0.23 0.16 0.01 -0.04 7.13 7.49 1bgxH1 TRP 47 HH2 0.47 0.00 -0.04 -0.04 7.19 7.58 1bgxH1 MET 48 H -0.07 0.29 0.39 -0.55 8.47 8.53 1bgxH1 MET 48 HA -0.09 0.16 0.85 -0.75 4.52 4.68 1bgxH1 MET 48 HB2 0.16 0.11 -0.02 -0.04 2.15 2.36 1bgxH1 MET 48 HB3 -0.07 -0.01 0.02 -0.04 2.03 1.93 1bgxH1 MET 48 HG2 0.03 0.01 -0.03 -0.04 2.63 2.60 1bgxH1 MET 48 HG3 0.16 -0.01 -0.42 -0.04 2.56 2.25 1bgxH1 MET 48 HE3 0.50 0.02 -0.32 -0.04 2.10 2.25 1bgxH1 GLY 49 H -1.47 -0.03 0.24 -0.55 8.43 6.61 1bgxH1 GLY 49 HA2 -1.32 -0.02 0.23 -0.51 4.01 2.39 1bgxH1 GLY 49 HA3 -0.45 0.26 0.87 -0.51 4.01 4.19 1bgxH1 TYR 50 H -0.18 0.04 0.11 -0.55 8.29 7.71 1bgxH1 TYR 50 HA 0.27 0.37 0.72 -0.75 4.56 5.17 1bgxH1 TYR 50 HB2 0.31 -0.13 -0.17 -0.04 3.06 3.03 1bgxH1 TYR 50 HB3 0.50 -0.05 -0.27 -0.04 2.98 3.12 1bgxH1 TYR 50 HD2 0.42 -0.04 -0.20 -0.04 7.15 7.29 1bgxH1 TYR 50 HE2 0.35 0.02 -0.10 -0.04 6.85 7.07 1bgxH1 ILE 51 H 0.46 0.06 -0.01 -0.55 8.25 8.21 1bgxH1 ILE 51 HA 0.14 0.05 0.51 -0.75 4.18 4.13 1bgxH1 ILE 51 HB 0.14 0.09 0.08 -0.04 1.89 2.16 1bgxH1 ILE 51 HG12 0.10 0.03 -0.02 -0.04 1.49 1.57 1bgxH1 ILE 51 HG13 0.12 0.14 0.26 -0.04 1.21 1.69 1bgxH1 ILE 51 HG23 -0.05 0.06 0.08 -0.04 0.93 0.97 1bgxH1 ILE 51 HD13 0.12 -0.01 -0.14 -0.04 0.88 0.80 1bgxH1 THR 52 H 0.24 0.33 0.04 -0.55 8.28 8.34 1bgxH1 THR 52 HA 0.39 0.11 0.60 -0.75 4.39 4.75 1bgxH1 THR 52 HB 0.36 -0.15 -0.01 -0.04 4.32 4.47 1bgxH1 THR 52 HG23 0.25 0.02 -0.11 -0.04 1.22 1.34 1bgxH1 TYR 52 H 0.71 0.05 -0.07 -0.55 8.29 8.43 1bgxH1 TYR 52 HA 0.20 0.32 0.29 -0.75 4.56 4.62 1bgxH1 TYR 52 HB2 0.11 -0.08 -0.50 -0.04 3.06 2.55 1bgxH1 TYR 52 HB3 0.19 0.12 -0.32 -0.04 2.98 2.93 1bgxH1 TYR 52 HD2 0.08 0.07 -0.27 -0.04 7.15 6.99 1bgxH1 TYR 52 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 1bgxH1 SER 53 H -0.20 -0.09 -0.23 -0.55 8.46 7.40 1bgxH1 SER 53 HA -0.34 0.16 0.43 -0.75 4.49 3.99 1bgxH1 SER 53 HB2 -0.18 -0.13 -0.05 -0.04 3.95 3.55 1bgxH1 SER 53 HB3 -0.21 0.02 -0.06 -0.04 3.93 3.63 1bgxH1 GLY 54 H 0.02 -0.05 -0.49 -0.55 8.43 7.36 1bgxH1 GLY 54 HA2 0.01 0.18 0.39 -0.51 4.01 4.08 1bgxH1 GLY 54 HA3 -0.00 -0.07 0.33 -0.51 4.01 3.75 1bgxH1 THR 55 H 0.02 0.05 0.08 -0.55 8.28 7.87 1bgxH1 THR 55 HA 0.05 0.26 0.99 -0.75 4.39 4.95 1bgxH1 THR 55 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1bgxH1 THR 55 HG23 0.02 0.05 -0.09 -0.04 1.22 1.15 1bgxH1 THR 56 H -0.01 0.15 0.14 -0.55 8.28 8.01 1bgxH1 THR 56 HA 0.01 0.09 0.29 -0.75 4.39 4.02 1bgxH1 THR 56 HB 0.20 0.06 -0.02 -0.04 4.32 4.53 1bgxH1 THR 56 HG23 0.12 0.02 0.06 -0.04 1.22 1.37 1bgxH1 ASP 57 H -0.23 0.02 -0.54 -0.55 8.40 7.10 1bgxH1 ASP 57 HA -1.16 0.05 0.34 -0.75 4.63 3.11 1bgxH1 ASP 57 HB2 -0.43 -0.14 0.07 -0.04 2.71 2.17 1bgxH1 ASP 57 HB3 -0.56 0.14 -0.00 -0.04 2.70 2.23 1bgxH1 TYR 58 H -0.06 0.11 -0.03 -0.55 8.29 7.76 1bgxH1 TYR 58 HA -0.04 0.14 0.65 -0.75 4.56 4.56 1bgxH1 TYR 58 HB2 0.10 0.03 -0.10 -0.04 3.06 3.05 1bgxH1 TYR 58 HB3 0.21 -0.04 0.18 -0.04 2.98 3.29 1bgxH1 TYR 58 HD2 0.08 0.03 -0.05 -0.04 7.15 7.16 1bgxH1 TYR 58 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 1bgxH1 ASN 59 H -0.23 0.14 -0.05 -0.55 8.53 7.85 1bgxH1 ASN 59 HA -0.48 -0.02 0.33 -0.75 4.76 3.83 1bgxH1 ASN 59 HB2 -0.17 0.05 -0.06 -0.04 2.88 2.66 1bgxH1 ASN 59 HB3 -0.22 0.06 -0.08 -0.04 2.79 2.51 1bgxH1 ASN 59 HD21 -0.18 -0.06 -0.01 -0.04 7.03 6.74 1bgxH1 ASN 59 HD22 -0.17 0.02 -0.02 -0.04 7.74 7.54 1bgxH1 PRO 60 HA 0.17 0.17 0.46 -0.51 4.44 4.73 1bgxH1 PRO 60 HB2 0.11 -0.02 0.04 -0.04 2.28 2.37 1bgxH1 PRO 60 HB3 0.17 -0.01 0.16 -0.04 2.02 2.30 1bgxH1 PRO 60 HG2 0.31 0.06 0.05 -0.04 2.03 2.41 1bgxH1 PRO 60 HG3 0.48 0.05 -0.00 -0.04 2.03 2.51 1bgxH1 PRO 60 HD2 -0.02 0.22 -0.03 -0.04 3.68 3.80 1bgxH1 PRO 60 HD3 -0.12 0.02 -0.04 -0.04 3.65 3.47 1bgxH1 SER 61 H 0.09 0.13 0.12 -0.55 8.46 8.25 1bgxH1 SER 61 HA 0.04 0.09 0.29 -0.75 4.49 4.15 1bgxH1 SER 61 HB2 0.06 0.01 0.15 -0.04 3.95 4.12 1bgxH1 SER 61 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 1bgxH1 LEU 62 H 0.03 0.07 -0.42 -0.55 8.37 7.50 1bgxH1 LEU 62 HA 0.00 0.12 0.73 -0.75 4.35 4.45 1bgxH1 LEU 62 HB2 0.02 0.03 0.14 -0.04 1.64 1.80 1bgxH1 LEU 62 HB3 0.01 -0.01 0.15 -0.04 1.64 1.74 1bgxH1 LEU 62 HG 0.03 0.04 0.01 -0.04 1.64 1.68 1bgxH1 LEU 62 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1bgxH1 LEU 62 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 1bgxH1 LYS 63 H -0.03 0.38 -0.14 -0.55 8.42 8.08 1bgxH1 LYS 63 HA -0.07 0.14 0.70 -0.75 4.32 4.33 1bgxH1 LYS 63 HB2 -0.07 0.03 0.02 -0.04 1.87 1.81 1bgxH1 LYS 63 HB3 -0.09 0.01 0.03 -0.04 1.79 1.70 1bgxH1 LYS 63 HG2 -0.14 -0.07 -0.03 -0.04 1.46 1.18 1bgxH1 LYS 63 HG3 -0.09 0.28 -0.27 -0.04 1.46 1.34 1bgxH1 LYS 63 HD2 -0.21 -0.04 -0.03 -0.04 1.69 1.36 1bgxH1 LYS 63 HD3 -0.27 -0.11 -0.06 -0.04 1.68 1.20 1bgxH1 LYS 63 HE2 -0.06 0.27 -0.24 -0.04 2.99 2.92 1bgxH1 LYS 63 HE3 -0.10 -0.06 -0.07 -0.04 2.99 2.72 1bgxH1 SER 64 H -0.03 0.06 -0.07 -0.55 8.46 7.88 1bgxH1 SER 64 HA -0.03 0.15 0.45 -0.75 4.49 4.30 1bgxH1 SER 64 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 1bgxH1 SER 64 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 1bgxH1 ARG 65 H -0.03 -0.03 -0.36 -0.55 8.46 7.48 1bgxH1 ARG 65 HA -0.03 0.20 0.90 -0.75 4.34 4.66 1bgxH1 ARG 65 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.81 1bgxH1 ARG 65 HB3 -0.03 0.12 -0.02 -0.04 1.80 1.84 1bgxH1 ARG 65 HG2 -0.01 0.10 -0.10 -0.04 1.67 1.63 1bgxH1 ARG 65 HG3 -0.01 -0.17 -0.24 -0.04 1.67 1.21 1bgxH1 ARG 65 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1bgxH1 ARG 65 HD3 -0.00 -0.09 -0.03 -0.04 3.22 3.06 1bgxH1 ILE 66 H -0.06 0.04 0.03 -0.55 8.25 7.71 1bgxH1 ILE 66 HA -0.10 0.12 0.69 -0.75 4.18 4.14 1bgxH1 ILE 66 HB -0.08 -0.05 0.13 -0.04 1.89 1.86 1bgxH1 ILE 66 HG12 -0.15 0.14 0.05 -0.04 1.49 1.50 1bgxH1 ILE 66 HG13 -0.15 0.00 -0.12 -0.04 1.21 0.90 1bgxH1 ILE 66 HG23 -0.10 0.01 0.11 -0.04 0.93 0.91 1bgxH1 ILE 66 HD13 -0.20 -0.01 -0.05 -0.04 0.88 0.59 1bgxH1 SER 67 H -0.13 0.30 0.28 -0.55 8.46 8.37 1bgxH1 SER 67 HA -0.08 0.09 0.72 -0.75 4.49 4.46 1bgxH1 SER 67 HB2 -0.08 -0.03 0.17 -0.04 3.95 3.96 1bgxH1 SER 67 HB3 -0.06 -0.05 -0.00 -0.04 3.93 3.78 1bgxH1 ILE 68 H -0.07 0.20 0.13 -0.55 8.25 7.97 1bgxH1 ILE 68 HA -0.04 0.22 1.05 -0.75 4.18 4.65 1bgxH1 ILE 68 HB -0.02 -0.08 0.15 -0.04 1.89 1.90 1bgxH1 ILE 68 HG12 -0.14 0.05 -0.12 -0.04 1.49 1.23 1bgxH1 ILE 68 HG13 -0.12 -0.16 -0.31 -0.04 1.21 0.58 1bgxH1 ILE 68 HG23 0.14 0.06 -0.05 -0.04 0.93 1.05 1bgxH1 ILE 68 HD13 -0.07 0.07 -0.06 -0.04 0.88 0.77 1bgxH1 THR 69 H 0.10 0.44 0.16 -0.55 8.28 8.43 1bgxH1 THR 69 HA 0.06 0.15 0.77 -0.75 4.39 4.62 1bgxH1 THR 69 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1bgxH1 THR 69 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 1bgxH1 ARG 70 H 0.12 0.23 0.23 -0.55 8.46 8.49 1bgxH1 ARG 70 HA 0.28 -0.02 0.76 -0.75 4.34 4.60 1bgxH1 ARG 70 HB2 0.14 0.10 0.16 -0.04 1.90 2.26 1bgxH1 ARG 70 HB3 0.17 0.10 -0.13 -0.04 1.80 1.90 1bgxH1 ARG 70 HG2 0.09 -0.06 -0.05 -0.04 1.67 1.61 1bgxH1 ARG 70 HG3 0.08 -0.11 -0.17 -0.04 1.67 1.43 1bgxH1 ARG 70 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.18 1bgxH1 ARG 70 HD3 0.09 0.14 -0.04 -0.04 3.22 3.37 1bgxH1 ASP 71 H 0.14 0.80 0.25 -0.55 8.40 9.03 1bgxH1 ASP 71 HA 0.10 0.09 0.77 -0.75 4.63 4.84 1bgxH1 ASP 71 HB2 0.37 0.06 -0.06 -0.04 2.71 3.05 1bgxH1 ASP 71 HB3 0.16 0.03 0.15 -0.04 2.70 3.00 1bgxH1 THR 72 H 0.05 0.22 0.09 -0.55 8.28 8.09 1bgxH1 THR 72 HA 0.02 0.13 0.67 -0.75 4.39 4.46 1bgxH1 THR 72 HB 0.02 0.04 0.02 -0.04 4.32 4.35 1bgxH1 THR 72 HG23 0.04 0.04 -0.00 -0.04 1.22 1.25 1bgxH1 SER 73 H 0.03 0.06 -0.03 -0.55 8.46 7.97 1bgxH1 SER 73 HA 0.01 0.12 0.42 -0.75 4.49 4.28 1bgxH1 SER 73 HB2 0.02 -0.05 0.06 -0.04 3.95 3.95 1bgxH1 SER 73 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1bgxH1 LYS 74 H 0.03 0.01 -0.28 -0.55 8.42 7.62 1bgxH1 LYS 74 HA -0.00 0.16 0.62 -0.75 4.32 4.34 1bgxH1 LYS 74 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.80 1bgxH1 LYS 74 HB3 -0.01 0.06 0.00 -0.04 1.79 1.80 1bgxH1 LYS 74 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1bgxH1 LYS 74 HG3 0.04 -0.12 -0.09 -0.04 1.46 1.25 1bgxH1 LYS 74 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.66 1bgxH1 LYS 74 HD3 0.12 -0.02 -0.05 -0.04 1.68 1.70 1bgxH1 LYS 74 HE2 0.03 0.04 -0.06 -0.04 2.99 2.96 1bgxH1 LYS 74 HE3 0.04 0.00 -0.04 -0.04 2.99 2.95 1bgxH1 ASN 75 H -0.01 -0.03 -0.54 -0.55 8.53 7.42 1bgxH1 ASN 75 HA -0.03 -0.05 0.41 -0.75 4.76 4.33 1bgxH1 ASN 75 HB2 -0.02 -0.01 -0.19 -0.04 2.88 2.63 1bgxH1 ASN 75 HB3 -0.04 0.23 0.30 -0.04 2.79 3.23 1bgxH1 ASN 75 HD21 -0.00 -0.04 -0.29 -0.04 7.03 6.66 1bgxH1 ASN 75 HD22 -0.03 0.33 -0.14 -0.04 7.74 7.87 1bgxH1 GLN 76 H -0.04 0.49 0.25 -0.55 8.47 8.62 1bgxH1 GLN 76 HA -0.20 0.17 0.58 -0.75 4.36 4.16 1bgxH1 GLN 76 HB2 -0.41 0.04 -0.07 -0.04 2.15 1.67 1bgxH1 GLN 76 HB3 -0.22 0.13 -0.08 -0.04 2.02 1.81 1bgxH1 GLN 76 HG2 -0.12 -0.10 -0.34 -0.04 2.40 1.80 1bgxH1 GLN 76 HG3 -0.36 -0.09 -0.25 -0.04 2.39 1.65 1bgxH1 GLN 76 HE21 -0.10 -0.02 -0.10 -0.04 6.97 6.71 1bgxH1 GLN 76 HE22 -0.12 0.17 -0.18 -0.04 7.69 7.52 1bgxH1 PHE 77 H -0.61 0.47 0.25 -0.55 8.34 7.90 1bgxH1 PHE 77 HA -0.01 -0.04 1.13 -0.75 4.62 4.95 1bgxH1 PHE 77 HB2 0.16 0.18 0.12 -0.04 3.15 3.57 1bgxH1 PHE 77 HB3 -0.01 -0.02 0.04 -0.04 3.06 3.03 1bgxH1 PHE 77 HD2 0.14 -0.02 -0.09 -0.04 7.28 7.27 1bgxH1 PHE 77 HE2 -0.64 0.01 -0.08 -0.04 7.38 6.63 1bgxH1 PHE 77 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.15 1bgxH1 PHE 78 H 0.34 0.15 0.11 -0.55 8.34 8.38 1bgxH1 PHE 78 HA 0.03 0.26 0.90 -0.75 4.62 5.05 1bgxH1 PHE 78 HB2 0.01 -0.10 -0.08 -0.04 3.15 2.94 1bgxH1 PHE 78 HB3 -0.04 0.04 0.05 -0.04 3.06 3.08 1bgxH1 PHE 78 HD2 -0.01 0.03 -0.13 -0.04 7.28 7.13 1bgxH1 PHE 78 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.17 1bgxH1 PHE 78 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.15 1bgxH1 LEU 79 H 0.07 0.50 0.35 -0.55 8.37 8.74 1bgxH1 LEU 79 HA -0.23 0.20 0.89 -0.75 4.35 4.45 1bgxH1 LEU 79 HB2 -0.96 0.05 -0.20 -0.04 1.64 0.49 1bgxH1 LEU 79 HB3 -0.58 -0.12 0.01 -0.04 1.64 0.91 1bgxH1 LEU 79 HG -0.54 -0.02 -0.13 -0.04 1.64 0.90 1bgxH1 LEU 79 HD13 -1.14 0.02 -0.05 -0.04 0.93 -0.27 1bgxH1 LEU 79 HD23 -1.34 -0.02 -0.14 -0.04 0.89 -0.65 1bgxH1 GLN 80 H -0.18 0.60 0.26 -0.55 8.47 8.60 1bgxH1 GLN 80 HA -0.12 0.45 1.04 -0.75 4.36 4.97 1bgxH1 GLN 80 HB2 -0.08 -0.05 -0.15 -0.04 2.15 1.83 1bgxH1 GLN 80 HB3 -0.08 -0.03 0.15 -0.04 2.02 2.02 1bgxH1 GLN 80 HG2 -0.07 -0.05 -0.06 -0.04 2.40 2.18 1bgxH1 GLN 80 HG3 -0.07 -0.03 -0.17 -0.04 2.39 2.08 1bgxH1 GLN 80 HE21 -0.08 -0.03 -0.06 -0.04 6.97 6.76 1bgxH1 GLN 80 HE22 -0.09 -0.06 -0.08 -0.04 7.69 7.42 1bgxH1 LEU 81 H -0.13 0.31 0.11 -0.55 8.37 8.11 1bgxH1 LEU 81 HA -0.09 0.25 0.89 -0.75 4.35 4.64 1bgxH1 LEU 81 HB2 -0.16 -0.03 -0.05 -0.04 1.64 1.37 1bgxH1 LEU 81 HB3 -0.11 -0.06 0.13 -0.04 1.64 1.56 1bgxH1 LEU 81 HG -0.04 0.08 -0.28 -0.04 1.64 1.36 1bgxH1 LEU 81 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.71 1bgxH1 LEU 81 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1bgxH1 ASN 82 H -0.05 0.60 0.12 -0.55 8.53 8.66 1bgxH1 ASN 82 HA -0.03 0.00 0.66 -0.75 4.76 4.65 1bgxH1 ASN 82 HB2 -0.03 0.13 0.14 -0.04 2.88 3.08 1bgxH1 ASN 82 HB3 -0.01 -0.03 0.00 -0.04 2.79 2.71 1bgxH1 ASN 82 HD21 -0.05 -0.05 -0.09 -0.04 7.03 6.79 1bgxH1 ASN 82 HD22 -0.05 0.31 0.00 -0.04 7.74 7.96 1bgxH1 SER 82 H 0.01 0.18 -0.04 -0.55 8.46 8.07 1bgxH1 SER 82 HA 0.04 0.03 0.13 -0.75 4.49 3.93 1bgxH1 SER 82 HB2 0.02 0.12 -0.04 -0.04 3.95 4.00 1bgxH1 SER 82 HB3 0.06 -0.07 0.11 -0.04 3.93 3.99 1bgxH1 VAL 82 H -0.03 0.50 -0.03 -0.55 8.24 8.13 1bgxH1 VAL 82 HA -0.04 0.03 0.50 -0.75 4.13 3.86 1bgxH1 VAL 82 HB -0.02 0.10 -0.06 -0.04 2.12 2.09 1bgxH1 VAL 82 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.88 1bgxH1 VAL 82 HG23 0.02 0.00 -0.11 -0.04 0.95 0.82 1bgxH1 THR 83 H -0.08 0.13 0.18 -0.55 8.28 7.96 1bgxH1 THR 83 HA -0.20 0.16 0.83 -0.75 4.39 4.43 1bgxH1 THR 83 HB -0.17 -0.14 0.21 -0.04 4.32 4.19 1bgxH1 THR 83 HG23 -0.54 0.06 -0.10 -0.04 1.22 0.60 1bgxH1 THR 84 H -0.07 0.15 0.14 -0.55 8.28 7.96 1bgxH1 THR 84 HA 0.01 0.23 0.59 -0.75 4.39 4.47 1bgxH1 THR 84 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1bgxH1 THR 84 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1bgxH1 GLU 85 H -0.02 -0.04 -0.30 -0.55 8.60 7.69 1bgxH1 GLU 85 HA 0.01 0.14 0.41 -0.75 4.29 4.09 1bgxH1 GLU 85 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1bgxH1 GLU 85 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1bgxH1 GLU 85 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1bgxH1 GLU 85 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1bgxH1 ASP 86 H 0.01 0.17 -0.46 -0.55 8.40 7.57 1bgxH1 ASP 86 HA 0.04 -0.00 0.52 -0.75 4.63 4.44 1bgxH1 ASP 86 HB2 0.05 0.14 0.04 -0.04 2.71 2.90 1bgxH1 ASP 86 HB3 0.09 -0.05 -0.06 -0.04 2.70 2.64 1bgxH1 THR 87 H 0.04 0.05 0.14 -0.55 8.28 7.95 1bgxH1 THR 87 HA 0.03 0.07 0.49 -0.75 4.39 4.23 1bgxH1 THR 87 HB 0.04 -0.08 0.08 -0.04 4.32 4.32 1bgxH1 THR 87 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 1bgxH1 ALA 88 H -0.07 -0.16 -0.10 -0.55 8.40 7.51 1bgxH1 ALA 88 HA -0.62 -0.18 0.33 -0.75 4.34 3.11 1bgxH1 ALA 88 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1bgxH1 THR 89 H -0.79 -0.07 0.15 -0.55 8.28 7.02 1bgxH1 THR 89 HA -0.09 0.31 0.51 -0.75 4.39 4.37 1bgxH1 THR 89 HB 0.19 0.10 0.13 -0.04 4.32 4.70 1bgxH1 THR 89 HG23 0.01 -0.04 -0.23 -0.04 1.22 0.92 1bgxH1 TYR 90 H 0.05 0.14 0.26 -0.55 8.29 8.19 1bgxH1 TYR 90 HA 0.32 0.05 0.64 -0.75 4.56 4.81 1bgxH1 TYR 90 HB2 0.29 0.03 0.04 -0.04 3.06 3.37 1bgxH1 TYR 90 HB3 0.55 0.01 -0.10 -0.04 2.98 3.40 1bgxH1 TYR 90 HD2 0.16 0.07 -0.03 -0.04 7.15 7.31 1bgxH1 TYR 90 HE2 0.05 0.04 -0.07 -0.04 6.85 6.82 1bgxH1 TYR 91 H 0.51 0.61 0.35 -0.55 8.29 9.21 1bgxH1 TYR 91 HA 0.12 0.06 0.78 -0.75 4.56 4.78 1bgxH1 TYR 91 HB2 0.22 0.11 0.06 -0.04 3.06 3.42 1bgxH1 TYR 91 HB3 0.22 -0.18 -0.15 -0.04 2.98 2.82 1bgxH1 TYR 91 HD2 0.26 0.07 -0.29 -0.04 7.15 7.15 1bgxH1 TYR 91 HE2 0.19 0.08 -0.16 -0.04 6.85 6.92 1bgxH1 CYS 92 H -0.00 0.07 0.14 -0.55 8.50 8.16 1bgxH1 CYS 92 HA -0.58 0.26 0.91 -0.75 4.58 4.42 1bgxH1 CYS 92 HB2 -0.14 -0.07 0.22 -0.04 2.97 2.95 1bgxH1 CYS 92 HB3 -0.17 0.14 0.09 -0.04 2.97 2.99 1bgxH1 ALA 93 H -0.25 0.24 -0.07 -0.55 8.40 7.77 1bgxH1 ALA 93 HA -0.32 0.02 0.73 -0.75 4.34 4.01 1bgxH1 ALA 93 HB3 -0.82 -0.03 -0.03 -0.04 1.41 0.49 1bgxH1 ARG 94 H -0.15 0.17 0.20 -0.55 8.46 8.12 1bgxH1 ARG 94 HA -0.15 0.02 0.94 -0.75 4.34 4.39 1bgxH1 ARG 94 HB2 -0.22 0.16 -0.22 -0.04 1.90 1.58 1bgxH1 ARG 94 HB3 -0.27 -0.16 0.03 -0.04 1.80 1.36 1bgxH1 ARG 94 HG2 -0.62 0.06 -0.17 -0.04 1.67 0.90 1bgxH1 ARG 94 HG3 -1.06 0.16 0.00 -0.04 1.67 0.74 1bgxH1 ARG 94 HD2 -1.07 0.02 -0.08 -0.04 3.22 2.04 1bgxH1 ARG 94 HD3 -1.12 0.05 -0.08 -0.04 3.22 2.02 1bgxH1 TYR 95 H -0.12 0.71 0.35 -0.55 8.29 8.67 1bgxH1 TYR 95 HA -0.41 0.22 0.93 -0.75 4.56 4.55 1bgxH1 TYR 95 HB2 -0.12 0.01 0.04 -0.04 3.06 2.95 1bgxH1 TYR 95 HB3 -0.11 -0.05 -0.08 -0.04 2.98 2.71 1bgxH1 TYR 95 HD2 -0.12 -0.01 0.07 -0.04 7.15 7.04 1bgxH1 TYR 95 HE2 -0.10 0.00 -0.11 -0.04 6.85 6.60 1bgxH1 TYR 96 H 0.15 0.06 0.30 -0.55 8.29 8.25 1bgxH1 TYR 96 HA -0.48 0.16 0.85 -0.75 4.56 4.33 1bgxH1 TYR 96 HB2 -0.02 0.01 0.16 -0.04 3.06 3.18 1bgxH1 TYR 96 HB3 0.05 0.16 0.15 -0.04 2.98 3.30 1bgxH1 TYR 96 HD2 -0.15 0.03 -0.04 -0.04 7.15 6.94 1bgxH1 TYR 96 HE2 -0.03 -0.00 -0.01 -0.04 6.85 6.77 1bgxH1 TYR 97 H -0.26 -0.11 0.11 -0.55 8.29 7.47 1bgxH1 TYR 97 HA -1.18 -0.06 0.14 -0.75 4.56 2.70 1bgxH1 TYR 97 HB2 -1.29 -0.02 0.05 -0.04 3.06 1.76 1bgxH1 TYR 97 HB3 -1.63 -0.04 -0.03 -0.04 2.98 1.25 1bgxH1 TYR 97 HD2 -0.41 -0.04 -0.25 -0.04 7.15 6.41 1bgxH1 TYR 97 HE2 -0.21 0.02 -0.20 -0.04 6.85 6.41 1bgxH1 GLY 98 H -0.70 0.14 -0.05 -0.55 8.43 7.28 1bgxH1 GLY 98 HA2 -0.26 0.03 0.36 -0.51 4.01 3.63 1bgxH1 GLY 98 HA3 -0.52 0.24 0.70 -0.51 4.01 3.92 1bgxH1 TYR 99 H -0.34 0.36 -1.07 -0.55 8.29 6.69 1bgxH1 TYR 99 HA 0.01 0.11 0.46 -0.75 4.56 4.39 1bgxH1 TYR 99 HB2 -0.13 0.03 -0.01 -0.04 3.06 2.91 1bgxH1 TYR 99 HB3 -0.06 0.07 0.08 -0.04 2.98 3.03 1bgxH1 TYR 99 HD2 -0.09 -0.02 -0.06 -0.04 7.15 6.94 1bgxH1 TYR 99 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1bgxH1 TRP 100 H 0.40 0.18 0.01 -0.55 7.97 8.01 1bgxH1 TRP 100 HA 0.05 -0.09 0.79 -0.75 4.62 4.61 1bgxH1 TRP 100 HB2 -0.02 0.08 0.07 -0.04 3.23 3.31 1bgxH1 TRP 100 HB3 -0.16 0.02 -0.00 -0.04 3.23 3.05 1bgxH1 TRP 100 HD1 -0.05 0.06 -0.01 -0.04 7.22 7.18 1bgxH1 TRP 100 HE1 -0.08 0.07 -0.03 -0.04 10.20 10.13 1bgxH1 TRP 100 HE3 -2.29 -0.02 0.00 -0.04 7.59 5.24 1bgxH1 TRP 100 HZ2 -0.13 0.05 -0.02 -0.04 7.44 7.30 1bgxH1 TRP 100 HZ3 -0.87 0.01 -0.06 -0.04 7.13 6.16 1bgxH1 TRP 100 HH2 -0.23 0.05 -0.04 -0.04 7.19 6.93 1bgxH1 TYR 101 H 0.46 0.09 0.28 -0.55 8.29 8.57 1bgxH1 TYR 101 HA 0.14 0.06 0.41 -0.75 4.56 4.41 1bgxH1 TYR 101 HB2 0.05 0.05 0.15 -0.04 3.06 3.27 1bgxH1 TYR 101 HB3 0.04 0.14 -0.28 -0.04 2.98 2.85 1bgxH1 TYR 101 HD2 -0.04 -0.03 -0.04 -0.04 7.15 7.00 1bgxH1 TYR 101 HE2 -0.51 0.02 -0.06 -0.04 6.85 6.25 1bgxH1 PHE 102 H 0.19 0.23 0.18 -0.55 8.34 8.39 1bgxH1 PHE 102 HA -0.24 0.21 0.93 -0.75 4.62 4.78 1bgxH1 PHE 102 HB2 0.10 0.02 0.12 -0.04 3.15 3.35 1bgxH1 PHE 102 HB3 0.34 0.05 -0.05 -0.04 3.06 3.35 1bgxH1 PHE 102 HD2 -0.28 -0.01 0.00 -0.04 7.28 6.95 1bgxH1 PHE 102 HE2 -0.44 -0.03 -0.12 -0.04 7.38 6.74 1bgxH1 PHE 102 HZ -0.65 -0.01 -0.10 -0.04 7.32 6.51 1bgxH1 ASP 103 H -0.07 0.05 0.11 -0.55 8.40 7.94 1bgxH1 ASP 103 HA -0.04 0.23 0.89 -0.75 4.63 4.96 1bgxH1 ASP 103 HB2 -0.84 -0.01 -0.21 -0.04 2.71 1.61 1bgxH1 ASP 103 HB3 -0.28 -0.08 0.09 -0.04 2.70 2.38 1bgxH1 VAL 104 H -0.04 0.01 0.15 -0.55 8.24 7.81 1bgxH1 VAL 104 HA 0.08 0.15 0.44 -0.75 4.13 4.05 1bgxH1 VAL 104 HB 0.06 0.15 -0.03 -0.04 2.12 2.26 1bgxH1 VAL 104 HG13 -0.02 0.00 0.02 -0.04 0.97 0.94 1bgxH1 VAL 104 HG23 -0.09 -0.08 0.12 -0.04 0.95 0.86 1bgxH1 TRP 105 H 0.09 -0.11 0.09 -0.55 7.97 7.49 1bgxH1 TRP 105 HA 0.03 -0.17 0.34 -0.75 4.62 4.07 1bgxH1 TRP 105 HB2 -0.03 0.31 -0.13 -0.04 3.23 3.34 1bgxH1 TRP 105 HB3 -0.03 0.07 -0.13 -0.04 3.23 3.10 1bgxH1 TRP 105 HD1 -0.06 -0.06 -0.56 -0.04 7.22 6.51 1bgxH1 TRP 105 HE1 -0.21 -0.05 -0.15 -0.04 10.20 9.74 1bgxH1 TRP 105 HE3 -0.38 0.06 -0.16 -0.04 7.59 7.08 1bgxH1 TRP 105 HZ2 -0.56 -0.03 -0.08 -0.04 7.44 6.73 1bgxH1 TRP 105 HZ3 -0.36 0.08 -0.16 -0.04 7.13 6.64 1bgxH1 TRP 105 HH2 -0.27 -0.00 -0.09 -0.04 7.19 6.78 1bgxH1 GLY 106 H 0.23 -0.10 -0.23 -0.55 8.43 7.78 1bgxH1 GLY 106 HA2 0.14 0.15 0.24 -0.51 4.01 4.02 1bgxH1 GLY 106 HA3 0.16 -0.41 0.42 -0.51 4.01 3.67 1bgxH1 GLN 107 H 0.05 0.02 0.18 -0.55 8.47 8.17 1bgxH1 GLN 107 HA 0.08 0.20 0.58 -0.75 4.36 4.46 1bgxH1 GLN 107 HB2 0.00 -0.02 0.23 -0.04 2.15 2.32 1bgxH1 GLN 107 HB3 -0.04 -0.13 0.19 -0.04 2.02 2.00 1bgxH1 GLN 107 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.40 1bgxH1 GLN 107 HG3 0.00 0.02 0.01 -0.04 2.39 2.39 1bgxH1 GLN 107 HE21 0.04 0.02 -0.00 -0.04 6.97 6.99 1bgxH1 GLN 107 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 1bgxH1 GLY 108 H -0.16 0.07 0.05 -0.55 8.43 7.84 1bgxH1 GLY 108 HA2 -1.21 0.05 0.08 -0.51 4.01 2.42 1bgxH1 GLY 108 HA3 -0.32 0.10 0.51 -0.51 4.01 3.79 1bgxH1 THR 109 H -0.10 0.08 -0.00 -0.55 8.28 7.71 1bgxH1 THR 109 HA -0.05 -0.03 0.36 -0.75 4.39 3.91 1bgxH1 THR 109 HB -0.00 -0.03 0.00 -0.04 4.32 4.25 1bgxH1 THR 109 HG23 0.11 0.01 -0.12 -0.04 1.22 1.18 1bgxH1 THR 110 H -0.06 0.11 -0.02 -0.55 8.28 7.77 1bgxH1 THR 110 HA -0.06 0.18 0.88 -0.75 4.39 4.64 1bgxH1 THR 110 HB -0.11 0.05 -0.04 -0.04 4.32 4.18 1bgxH1 THR 110 HG23 -0.17 0.00 -0.11 -0.04 1.22 0.90 1bgxH1 LEU 111 H 0.02 0.16 0.11 -0.55 8.37 8.12 1bgxH1 LEU 111 HA 0.02 0.27 0.74 -0.75 4.35 4.64 1bgxH1 LEU 111 HB2 0.13 0.07 -0.07 -0.04 1.64 1.73 1bgxH1 LEU 111 HB3 0.23 -0.13 0.05 -0.04 1.64 1.74 1bgxH1 LEU 111 HG 0.16 -0.07 -0.32 -0.04 1.64 1.37 1bgxH1 LEU 111 HD13 0.05 0.05 -0.33 -0.04 0.93 0.65 1bgxH1 LEU 111 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 1bgxH1 THR 112 H 0.01 0.42 0.17 -0.55 8.28 8.33 1bgxH1 THR 112 HA 0.04 0.21 0.77 -0.75 4.39 4.65 1bgxH1 THR 112 HB -0.03 -0.03 0.01 -0.04 4.32 4.23 1bgxH1 THR 112 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 1bgxH1 VAL 113 H 0.06 0.24 0.05 -0.55 8.24 8.04 1bgxH1 VAL 113 HA 0.06 0.21 0.81 -0.75 4.13 4.46 1bgxH1 VAL 113 HB 0.04 -0.03 0.04 -0.04 2.12 2.12 1bgxH1 VAL 113 HG13 0.02 -0.01 -0.39 -0.04 0.97 0.55 1bgxH1 VAL 113 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 1bgxH1 SER 114 H 0.10 0.54 0.26 -0.55 8.46 8.83 1bgxH1 SER 114 HA 0.09 0.07 0.61 -0.75 4.49 4.50 1bgxH1 SER 114 HB2 0.24 0.07 -0.24 -0.04 3.95 3.97 1bgxH1 SER 114 HB3 0.35 0.08 -0.10 -0.04 3.93 4.22 1bgxH1 SER 115 H 0.05 0.09 0.16 -0.55 8.46 8.22 1bgxH1 SER 115 HA 0.05 0.19 0.73 -0.75 4.49 4.70 1bgxH1 SER 115 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1bgxH1 SER 115 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 1bgxH1 ALA 116 H 0.00 -0.07 -0.13 -0.55 8.40 7.66 1bgxH1 ALA 116 HA -0.10 0.08 0.44 -0.75 4.34 4.00 1bgxH1 ALA 116 HB3 -0.50 0.00 0.06 -0.04 1.41 0.94 1bgxH1 LYS 117 H -0.12 0.07 0.11 -0.55 8.42 7.93 1bgxH1 LYS 117 HA 0.05 0.13 0.60 -0.75 4.32 4.35 1bgxH1 LYS 117 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.85 1bgxH1 LYS 117 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1bgxH1 LYS 117 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 1bgxH1 LYS 117 HG3 0.04 0.11 0.09 -0.04 1.46 1.66 1bgxH1 LYS 117 HD2 0.03 0.01 0.05 -0.04 1.69 1.73 1bgxH1 LYS 117 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 1bgxH1 LYS 117 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1bgxH1 LYS 117 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1bgxH1 THR 118 H 0.09 0.10 0.11 -0.55 8.28 8.03 1bgxH1 THR 118 HA 0.29 0.15 0.51 -0.75 4.39 4.59 1bgxH1 THR 118 HB 0.08 -0.05 0.11 -0.04 4.32 4.41 1bgxH1 THR 118 HG23 0.08 0.07 -0.10 -0.04 1.22 1.23 1bgxH1 THR 119 H 0.29 0.30 0.30 -0.55 8.28 8.62 1bgxH1 THR 119 HA 0.11 0.11 0.83 -0.75 4.39 4.68 1bgxH1 THR 119 HB 0.20 -0.14 -0.06 -0.04 4.32 4.29 1bgxH1 THR 119 HG23 0.09 0.06 0.06 -0.04 1.22 1.38 1bgxH1 ALA 120 H 0.10 0.10 0.16 -0.55 8.40 8.21 1bgxH1 ALA 120 HA 0.18 0.07 0.69 -0.75 4.34 4.53 1bgxH1 ALA 120 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1bgxH1 PRO 121 HA 0.05 0.20 0.38 -0.51 4.44 4.57 1bgxH1 PRO 121 HB2 -0.20 -0.00 -0.16 -0.04 2.28 1.88 1bgxH1 PRO 121 HB3 -0.34 -0.01 -0.11 -0.04 2.02 1.51 1bgxH1 PRO 121 HG2 -0.05 0.03 0.02 -0.04 2.03 2.00 1bgxH1 PRO 121 HG3 -0.13 0.00 -0.02 -0.04 2.03 1.84 1bgxH1 PRO 121 HD2 0.16 0.03 0.22 -0.04 3.68 4.05 1bgxH1 PRO 121 HD3 0.16 0.16 0.05 -0.04 3.65 3.98 1bgxH1 SER 122 H -0.06 0.32 0.13 -0.55 8.46 8.30 1bgxH1 SER 122 HA -0.19 0.10 0.81 -0.75 4.49 4.46 1bgxH1 SER 122 HB2 -0.12 0.11 0.22 -0.04 3.95 4.12 1bgxH1 SER 122 HB3 -0.40 -0.03 0.03 -0.04 3.93 3.50 1bgxH1 VAL 123 H -0.27 0.16 0.07 -0.55 8.24 7.66 1bgxH1 VAL 123 HA -0.24 0.31 0.98 -0.75 4.13 4.43 1bgxH1 VAL 123 HB -0.14 -0.02 0.01 -0.04 2.12 1.93 1bgxH1 VAL 123 HG13 -0.11 0.00 -0.16 -0.04 0.97 0.65 1bgxH1 VAL 123 HG23 -0.16 0.01 -0.16 -0.04 0.95 0.59 1bgxH1 TYR 124 H -0.04 0.58 0.33 -0.55 8.29 8.61 1bgxH1 TYR 124 HA 0.01 0.17 0.88 -0.75 4.56 4.87 1bgxH1 TYR 124 HB2 0.02 -0.04 0.10 -0.04 3.06 3.09 1bgxH1 TYR 124 HB3 0.02 0.06 0.03 -0.04 2.98 3.05 1bgxH1 TYR 124 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 1bgxH1 TYR 124 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.76 1bgxH1 PRO 125 HA 0.10 0.11 0.72 -0.51 4.44 4.87 1bgxH1 PRO 125 HB2 0.11 0.01 0.09 -0.04 2.28 2.45 1bgxH1 PRO 125 HB3 0.09 0.07 0.05 -0.04 2.02 2.19 1bgxH1 PRO 125 HG2 0.10 0.01 0.14 -0.04 2.03 2.24 1bgxH1 PRO 125 HG3 0.09 0.05 0.12 -0.04 2.03 2.25 1bgxH1 PRO 125 HD2 0.18 0.10 0.27 -0.04 3.68 4.19 1bgxH1 PRO 125 HD3 0.09 0.14 0.05 -0.04 3.65 3.89 1bgxH1 LEU 126 H 0.10 0.31 0.26 -0.55 8.37 8.50 1bgxH1 LEU 126 HA 0.05 0.15 0.86 -0.75 4.35 4.65 1bgxH1 LEU 126 HB2 0.07 -0.03 0.01 -0.04 1.64 1.65 1bgxH1 LEU 126 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 1bgxH1 LEU 126 HG 0.08 0.00 -0.36 -0.04 1.64 1.32 1bgxH1 LEU 126 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.76 1bgxH1 LEU 126 HD23 0.03 0.03 -0.04 -0.04 0.89 0.88 1bgxH1 ALA 127 H 0.01 0.14 0.12 -0.55 8.40 8.13 1bgxH1 ALA 127 HA -0.06 0.15 0.66 -0.75 4.34 4.33 1bgxH1 ALA 127 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1bgxH1 PRO 128 HA -0.21 0.27 0.40 -0.51 4.44 4.39 1bgxH1 PRO 128 HB2 -0.45 -0.13 -0.12 -0.04 2.28 1.54 1bgxH1 PRO 128 HB3 -0.49 0.02 -0.29 -0.04 2.02 1.22 1bgxH1 PRO 128 HG2 -1.47 0.01 0.07 -0.04 2.03 0.61 1bgxH1 PRO 128 HG3 -2.05 0.02 0.02 -0.04 2.03 -0.02 1bgxH1 PRO 128 HD2 -0.55 0.09 0.21 -0.04 3.68 3.39 1bgxH1 PRO 128 HD3 -0.50 0.18 0.21 -0.04 3.65 3.49 1bgxH1 VAL 129 H -0.11 0.38 0.26 -0.55 8.24 8.22 1bgxH1 VAL 129 HA -0.04 0.10 0.87 -0.75 4.13 4.30 1bgxH1 VAL 129 HB -0.04 0.03 0.11 -0.04 2.12 2.18 1bgxH1 VAL 129 HG13 -0.01 -0.01 0.00 -0.04 0.97 0.91 1bgxH1 VAL 129 HG23 -0.03 0.07 -0.11 -0.04 0.95 0.84 1bgxH1 SER 130 H -0.02 0.11 0.10 -0.55 8.46 8.11 1bgxH1 SER 130 HA -0.01 -0.08 0.44 -0.75 4.49 4.09 1bgxH1 SER 130 HB2 -0.03 0.18 -0.05 -0.04 3.95 4.02 1bgxH1 SER 130 HB3 -0.02 0.02 0.00 -0.04 3.93 3.89 1bgxH1 SER 131 H -0.01 0.09 0.09 -0.55 8.46 8.09 1bgxH1 SER 131 HA -0.00 -0.03 0.27 -0.75 4.49 3.97 1bgxH1 SER 131 HB2 -0.01 -0.07 -0.07 -0.04 3.95 3.75 1bgxH1 SER 131 HB3 -0.02 0.21 0.01 -0.04 3.93 4.08 1bgxH1 VAL 132 H -0.04 -0.10 -0.67 -0.55 8.24 6.88 1bgxH1 VAL 132 HA -0.15 -0.08 0.08 -0.75 4.13 3.22 1bgxH1 VAL 132 HB -0.02 0.26 -0.06 -0.04 2.12 2.26 1bgxH1 VAL 132 HG13 -0.17 -0.03 -0.12 -0.04 0.97 0.61 1bgxH1 VAL 132 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.81 1bgxH1 THR 133 H -0.17 0.08 -0.13 -0.55 8.28 7.51 1bgxH1 THR 133 HA -0.14 0.19 0.94 -0.75 4.39 4.62 1bgxH1 THR 133 HB -0.08 0.01 0.20 -0.04 4.32 4.42 1bgxH1 THR 133 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.06 1bgxH1 LEU 134 H -0.26 0.35 0.19 -0.55 8.37 8.10 1bgxH1 LEU 134 HA -0.20 0.11 0.56 -0.75 4.35 4.07 1bgxH1 LEU 134 HB2 -0.43 -0.02 0.08 -0.04 1.64 1.23 1bgxH1 LEU 134 HB3 -0.11 -0.01 0.15 -0.04 1.64 1.63 1bgxH1 LEU 134 HG -0.54 0.02 0.02 -0.04 1.64 1.11 1bgxH1 LEU 134 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.43 1bgxH1 LEU 134 HD23 -0.13 -0.00 0.02 -0.04 0.89 0.74 1bgxH1 GLY 135 H 0.09 0.30 0.23 -0.55 8.43 8.51 1bgxH1 GLY 135 HA2 0.26 0.22 0.77 -0.51 4.01 4.74 1bgxH1 GLY 135 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 1bgxH1 CYS 136 H 0.27 0.51 0.26 -0.55 8.50 9.00 1bgxH1 CYS 136 HA 0.10 0.18 0.83 -0.75 4.58 4.94 1bgxH1 CYS 136 HB2 -0.10 -0.04 -0.21 -0.04 2.97 2.58 1bgxH1 CYS 136 HB3 -0.02 -0.04 0.03 -0.04 2.97 2.90 1bgxH1 LEU 137 H 0.08 0.52 0.22 -0.55 8.37 8.65 1bgxH1 LEU 137 HA 0.08 0.18 1.07 -0.75 4.35 4.92 1bgxH1 LEU 137 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 1bgxH1 LEU 137 HB3 0.18 0.02 0.17 -0.04 1.64 1.96 1bgxH1 LEU 137 HG 0.17 0.01 -0.22 -0.04 1.64 1.55 1bgxH1 LEU 137 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 1bgxH1 LEU 137 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1bgxH1 VAL 138 H 0.05 0.62 0.30 -0.55 8.24 8.66 1bgxH1 VAL 138 HA -0.07 0.28 0.95 -0.75 4.13 4.53 1bgxH1 VAL 138 HB -0.05 0.01 0.12 -0.04 2.12 2.15 1bgxH1 VAL 138 HG13 -0.28 -0.02 -0.20 -0.04 0.97 0.43 1bgxH1 VAL 138 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 1bgxH1 LYS 139 H 0.03 0.58 0.29 -0.55 8.42 8.77 1bgxH1 LYS 139 HA 0.23 0.14 0.87 -0.75 4.32 4.80 1bgxH1 LYS 139 HB2 0.12 -0.01 0.11 -0.04 1.87 2.05 1bgxH1 LYS 139 HB3 0.13 0.02 -0.09 -0.04 1.79 1.82 1bgxH1 LYS 139 HG2 0.24 0.05 -0.05 -0.04 1.46 1.66 1bgxH1 LYS 139 HG3 0.23 0.02 -0.11 -0.04 1.46 1.56 1bgxH1 LYS 139 HD2 0.14 -0.01 -0.11 -0.04 1.69 1.67 1bgxH1 LYS 139 HD3 0.24 0.00 -0.09 -0.04 1.68 1.80 1bgxH1 LYS 139 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.93 1bgxH1 LYS 139 HE3 0.12 0.01 -0.07 -0.04 2.99 3.01 1bgxH1 GLY 140 H 0.13 0.35 0.28 -0.55 8.43 8.65 1bgxH1 GLY 140 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 1bgxH1 GLY 140 HA3 0.11 0.12 0.62 -0.51 4.01 4.35 1bgxH1 TYR 141 H 0.12 0.16 0.13 -0.55 8.29 8.15 1bgxH1 TYR 141 HA 0.12 0.28 0.57 -0.75 4.56 4.78 1bgxH1 TYR 141 HB2 -0.08 0.10 -0.13 -0.04 3.06 2.91 1bgxH1 TYR 141 HB3 -0.05 -0.05 -0.43 -0.04 2.98 2.41 1bgxH1 TYR 141 HD2 -0.18 0.08 -0.28 -0.04 7.15 6.72 1bgxH1 TYR 141 HE2 -0.13 -0.03 -0.23 -0.04 6.85 6.41 1bgxH1 PHE 142 H 0.41 0.55 0.15 -0.55 8.34 8.90 1bgxH1 PHE 142 HA 0.18 -0.01 0.49 -0.75 4.62 4.52 1bgxH1 PHE 142 HB2 0.05 0.06 -0.18 -0.04 3.15 3.04 1bgxH1 PHE 142 HB3 0.09 0.00 0.17 -0.04 3.06 3.28 1bgxH1 PHE 142 HD2 0.00 0.04 -0.26 -0.04 7.28 7.01 1bgxH1 PHE 142 HE2 -0.05 -0.05 -0.19 -0.04 7.38 7.05 1bgxH1 PHE 142 HZ 0.04 -0.07 -0.10 -0.04 7.32 7.15 1bgxH1 PRO 143 HA -0.42 0.03 0.20 -0.51 4.44 3.74 1bgxH1 PRO 143 HB2 -0.36 -0.06 0.17 -0.04 2.28 1.99 1bgxH1 PRO 143 HB3 -1.18 -0.01 0.02 -0.04 2.02 0.81 1bgxH1 PRO 143 HG2 -0.08 0.20 -0.02 -0.04 2.03 2.09 1bgxH1 PRO 143 HG3 -0.11 0.07 -0.13 -0.04 2.03 1.81 1bgxH1 PRO 143 HD2 0.05 0.07 0.30 -0.04 3.68 4.06 1bgxH1 PRO 143 HD3 0.10 0.10 -0.73 -0.04 3.65 3.08 1bgxH1 GLU 144 H -0.29 0.12 0.08 -0.55 8.60 7.96 1bgxH1 GLU 144 HA -0.07 0.03 0.55 -0.75 4.29 4.04 1bgxH1 GLU 144 HB2 -0.21 0.13 0.09 -0.04 2.09 2.06 1bgxH1 GLU 144 HB3 -0.19 -0.03 0.10 -0.04 1.99 1.83 1bgxH1 GLU 144 HG2 -1.05 -0.09 -0.06 -0.04 2.34 1.09 1bgxH1 GLU 144 HG3 -0.48 0.04 -0.03 -0.04 2.34 1.83 1bgxH1 PRO 145 HA 0.00 0.03 0.34 -0.51 4.44 4.30 1bgxH1 PRO 145 HB2 -0.05 0.09 0.06 -0.04 2.28 2.34 1bgxH1 PRO 145 HB3 -0.08 0.01 0.11 -0.04 2.02 2.01 1bgxH1 PRO 145 HG2 -0.04 0.04 -0.03 -0.04 2.03 1.97 1bgxH1 PRO 145 HG3 -0.07 -0.03 -0.03 -0.04 2.03 1.85 1bgxH1 PRO 145 HD2 -0.00 0.07 0.35 -0.04 3.68 4.05 1bgxH1 PRO 145 HD3 -0.04 0.29 -0.86 -0.04 3.65 3.00 1bgxH1 VAL 146 H -0.08 0.16 0.14 -0.55 8.24 7.90 1bgxH1 VAL 146 HA -0.09 0.32 1.03 -0.75 4.13 4.64 1bgxH1 VAL 146 HB -0.27 0.00 -0.12 -0.04 2.12 1.70 1bgxH1 VAL 146 HG13 -0.74 -0.00 -0.18 -0.04 0.97 0.00 1bgxH1 VAL 146 HG23 -0.27 -0.02 -0.04 -0.04 0.95 0.58 1bgxH1 THR 147 H -0.07 0.55 0.25 -0.55 8.28 8.46 1bgxH1 THR 147 HA -0.06 0.11 0.76 -0.75 4.39 4.45 1bgxH1 THR 147 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1bgxH1 THR 147 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1bgxH1 LEU 148 H -0.07 0.23 0.13 -0.55 8.37 8.11 1bgxH1 LEU 148 HA -0.18 0.37 0.98 -0.75 4.35 4.77 1bgxH1 LEU 148 HB2 -0.12 0.00 -0.09 -0.04 1.64 1.40 1bgxH1 LEU 148 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 1bgxH1 LEU 148 HG -0.29 0.05 -0.14 -0.04 1.64 1.21 1bgxH1 LEU 148 HD13 -0.11 -0.00 -0.20 -0.04 0.93 0.58 1bgxH1 LEU 148 HD23 -0.56 -0.02 -0.24 -0.04 0.89 0.03 1bgxH1 THR 149 H -0.21 0.59 0.25 -0.55 8.28 8.36 1bgxH1 THR 149 HA -0.01 0.18 0.66 -0.75 4.39 4.47 1bgxH1 THR 149 HB 0.00 -0.12 -0.14 -0.04 4.32 4.02 1bgxH1 THR 149 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 1bgxH1 TRP 150 H 0.26 0.30 0.12 -0.55 7.97 8.10 1bgxH1 TRP 150 HA -0.00 0.23 1.01 -0.75 4.62 5.11 1bgxH1 TRP 150 HB2 -0.01 0.17 0.16 -0.04 3.23 3.51 1bgxH1 TRP 150 HB3 0.00 -0.01 0.03 -0.04 3.23 3.22 1bgxH1 TRP 150 HD1 -0.02 0.05 -0.13 -0.04 7.22 7.08 1bgxH1 TRP 150 HE1 0.00 0.00 -0.27 -0.04 10.20 9.89 1bgxH1 TRP 150 HE3 0.01 0.02 -0.18 -0.04 7.59 7.40 1bgxH1 TRP 150 HZ2 0.03 0.02 -0.43 -0.04 7.44 7.02 1bgxH1 TRP 150 HZ3 0.01 0.02 -0.26 -0.04 7.13 6.86 1bgxH1 TRP 150 HH2 0.00 0.08 -0.42 -0.04 7.19 6.81 1bgxH1 ASN 151 H 0.14 0.51 0.29 -0.55 8.53 8.93 1bgxH1 ASN 151 HA 0.08 0.07 0.34 -0.75 4.76 4.50 1bgxH1 ASN 151 HB2 0.12 -0.05 0.02 -0.04 2.88 2.94 1bgxH1 ASN 151 HB3 0.08 0.08 0.22 -0.04 2.79 3.13 1bgxH1 ASN 151 HD21 0.14 0.17 0.34 -0.04 7.03 7.64 1bgxH1 ASN 151 HD22 0.09 0.04 0.10 -0.04 7.74 7.93 1bgxH1 SER 152 H 0.01 0.14 -0.20 -0.55 8.46 7.87 1bgxH1 SER 152 HA -0.01 0.04 0.14 -0.75 4.49 3.92 1bgxH1 SER 152 HB2 0.02 0.17 -0.02 -0.04 3.95 4.07 1bgxH1 SER 152 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 1bgxH1 GLY 153 H 0.05 0.10 -0.68 -0.55 8.43 7.36 1bgxH1 GLY 153 HA2 0.05 -0.01 0.17 -0.51 4.01 3.71 1bgxH1 GLY 153 HA3 0.02 0.17 0.63 -0.51 4.01 4.32 1bgxH1 SER 154 H 0.06 0.16 -0.07 -0.55 8.46 8.07 1bgxH1 SER 154 HA 0.03 0.17 0.77 -0.75 4.49 4.71 1bgxH1 SER 154 HB2 0.05 -0.03 0.14 -0.04 3.95 4.08 1bgxH1 SER 154 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 1bgxH1 LEU 155 H 0.09 0.24 0.12 -0.55 8.37 8.28 1bgxH1 LEU 155 HA 0.02 0.06 0.74 -0.75 4.35 4.41 1bgxH1 LEU 155 HB2 0.06 -0.00 0.03 -0.04 1.64 1.69 1bgxH1 LEU 155 HB3 0.12 -0.02 0.08 -0.04 1.64 1.78 1bgxH1 LEU 155 HG -0.08 0.06 -0.17 -0.04 1.64 1.41 1bgxH1 LEU 155 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1bgxH1 LEU 155 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1bgxH1 SER 156 H -0.00 0.08 0.20 -0.55 8.46 8.19 1bgxH1 SER 156 HA 0.01 0.19 0.82 -0.75 4.49 4.75 1bgxH1 SER 156 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1bgxH1 SER 156 HB3 0.01 0.08 -0.15 -0.04 3.93 3.83 1bgxH1 SER 157 H -0.04 -0.02 0.16 -0.55 8.46 8.01 1bgxH1 SER 157 HA -0.07 0.10 0.66 -0.75 4.49 4.42 1bgxH1 SER 157 HB2 -0.05 -0.01 0.18 -0.04 3.95 4.03 1bgxH1 SER 157 HB3 -0.05 0.06 0.06 -0.04 3.93 3.96 1bgxH1 GLY 158 H -0.13 0.17 0.22 -0.55 8.43 8.15 1bgxH1 GLY 158 HA2 -0.12 0.03 0.34 -0.51 4.01 3.75 1bgxH1 GLY 158 HA3 -0.11 0.14 0.61 -0.51 4.01 4.14 1bgxH1 VAL 159 H -0.20 0.20 -0.30 -0.55 8.24 7.38 1bgxH1 VAL 159 HA -0.19 0.25 0.65 -0.75 4.13 4.08 1bgxH1 VAL 159 HB -0.07 0.07 0.08 -0.04 2.12 2.16 1bgxH1 VAL 159 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.86 1bgxH1 VAL 159 HG23 -0.13 0.00 -0.31 -0.04 0.95 0.47 1bgxH1 HIS 160 H -0.02 0.62 0.32 -0.55 8.41 8.78 1bgxH1 HIS 160 HA -0.17 0.13 0.89 -0.75 4.63 4.73 1bgxH1 HIS 160 HB2 -0.18 0.01 0.18 -0.04 3.26 3.23 1bgxH1 HIS 160 HB3 -0.48 0.00 0.00 -0.04 3.20 2.68 1bgxH1 HIS 160 HD2 -0.11 0.00 -0.01 -0.04 6.97 6.81 1bgxH1 HIS 160 HE1 -0.05 -0.04 -0.07 -0.04 7.75 7.55 1bgxH1 THR 161 H -0.13 0.20 0.10 -0.55 8.28 7.91 1bgxH1 THR 161 HA -0.02 0.11 1.00 -0.75 4.39 4.72 1bgxH1 THR 161 HB -0.04 -0.01 0.14 -0.04 4.32 4.36 1bgxH1 THR 161 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 1bgxH1 PHE 162 H 0.17 0.48 0.33 -0.55 8.34 8.76 1bgxH1 PHE 162 HA 0.05 0.12 0.71 -0.75 4.62 4.74 1bgxH1 PHE 162 HB2 0.06 -0.05 0.13 -0.04 3.15 3.24 1bgxH1 PHE 162 HB3 0.05 0.06 0.07 -0.04 3.06 3.20 1bgxH1 PHE 162 HD2 0.06 0.00 -0.21 -0.04 7.28 7.09 1bgxH1 PHE 162 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.25 1bgxH1 PHE 162 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1bgxH1 PRO 163 HA 0.06 0.09 0.62 -0.51 4.44 4.69 1bgxH1 PRO 163 HB2 0.05 0.08 0.06 -0.04 2.28 2.44 1bgxH1 PRO 163 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1bgxH1 PRO 163 HG2 0.11 0.02 0.06 -0.04 2.03 2.17 1bgxH1 PRO 163 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 1bgxH1 PRO 163 HD2 0.19 0.06 0.26 -0.04 3.68 4.15 1bgxH1 PRO 163 HD3 0.07 0.19 0.17 -0.04 3.65 4.04 1bgxH1 ALA 164 H 0.03 0.07 0.17 -0.55 8.40 8.12 1bgxH1 ALA 164 HA 0.12 0.36 0.68 -0.75 4.34 4.75 1bgxH1 ALA 164 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 1bgxH1 VAL 165 H 0.12 0.36 0.32 -0.55 8.24 8.49 1bgxH1 VAL 165 HA 0.10 0.14 0.82 -0.75 4.13 4.44 1bgxH1 VAL 165 HB 0.05 -0.01 0.10 -0.04 2.12 2.22 1bgxH1 VAL 165 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1bgxH1 VAL 165 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 1bgxH1 LEU 166 H 0.05 0.16 0.15 -0.55 8.37 8.19 1bgxH1 LEU 166 HA -0.29 0.33 0.84 -0.75 4.35 4.47 1bgxH1 LEU 166 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1bgxH1 LEU 166 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.74 1bgxH1 LEU 166 HG -0.09 0.05 -0.01 -0.04 1.64 1.54 1bgxH1 LEU 166 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.70 1bgxH1 LEU 166 HD23 -0.63 0.02 -0.09 -0.04 0.89 0.14 1bgxH1 GLN 167 H -0.15 0.66 0.10 -0.55 8.47 8.53 1bgxH1 GLN 167 HA -0.05 0.09 0.75 -0.75 4.36 4.41 1bgxH1 GLN 167 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 1bgxH1 GLN 167 HB3 -0.02 0.04 -0.10 -0.04 2.02 1.90 1bgxH1 GLN 167 HG2 -0.03 0.01 0.07 -0.04 2.40 2.41 1bgxH1 GLN 167 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.29 1bgxH1 GLN 167 HE21 0.02 0.08 -0.10 -0.04 6.97 6.93 1bgxH1 GLN 167 HE22 0.00 -0.03 -0.25 -0.04 7.69 7.37 1bgxH1 SER 168 H -0.06 0.14 -0.04 -0.55 8.46 7.95 1bgxH1 SER 168 HA -0.07 -0.03 0.36 -0.75 4.49 4.00 1bgxH1 SER 168 HB2 -0.05 0.15 -0.05 -0.04 3.95 3.96 1bgxH1 SER 168 HB3 -0.05 0.02 0.06 -0.04 3.93 3.91 1bgxH1 ASP 169 H -0.11 0.06 0.05 -0.55 8.40 7.85 1bgxH1 ASP 169 HA -0.17 -0.02 0.24 -0.75 4.63 3.93 1bgxH1 ASP 169 HB2 -0.21 0.16 -0.02 -0.04 2.71 2.61 1bgxH1 ASP 169 HB3 -0.50 0.01 0.21 -0.04 2.70 2.37 1bgxH1 LEU 170 H -0.20 0.01 -0.43 -0.55 8.37 7.21 1bgxH1 LEU 170 HA -0.01 0.22 0.73 -0.75 4.35 4.55 1bgxH1 LEU 170 HB2 -0.08 0.16 -0.28 -0.04 1.64 1.40 1bgxH1 LEU 170 HB3 -0.06 -0.02 -0.10 -0.04 1.64 1.42 1bgxH1 LEU 170 HG 0.01 -0.13 0.06 -0.04 1.64 1.55 1bgxH1 LEU 170 HD13 -0.00 0.04 -0.06 -0.04 0.93 0.87 1bgxH1 LEU 170 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1bgxH1 TYR 171 H -0.09 0.43 0.27 -0.55 8.29 8.35 1bgxH1 TYR 171 HA -0.12 0.38 1.04 -0.75 4.56 5.11 1bgxH1 TYR 171 HB2 -1.08 0.11 -0.05 -0.04 3.06 2.00 1bgxH1 TYR 171 HB3 -0.55 -0.05 -0.12 -0.04 2.98 2.22 1bgxH1 TYR 171 HD2 -0.21 0.06 -0.29 -0.04 7.15 6.68 1bgxH1 TYR 171 HE2 -0.28 0.00 -0.14 -0.04 6.85 6.39 1bgxH1 THR 172 H 0.13 0.27 0.21 -0.55 8.28 8.34 1bgxH1 THR 172 HA 0.19 0.18 1.01 -0.75 4.39 5.02 1bgxH1 THR 172 HB 0.07 -0.03 0.18 -0.04 4.32 4.49 1bgxH1 THR 172 HG23 0.08 0.01 -0.07 -0.04 1.22 1.20 1bgxH1 LEU 173 H 0.27 0.53 0.29 -0.55 8.37 8.91 1bgxH1 LEU 173 HA 0.14 0.23 0.82 -0.75 4.35 4.79 1bgxH1 LEU 173 HB2 0.24 -0.12 -0.05 -0.04 1.64 1.67 1bgxH1 LEU 173 HB3 0.09 -0.03 0.03 -0.04 1.64 1.69 1bgxH1 LEU 173 HG 0.11 0.29 0.13 -0.04 1.64 2.13 1bgxH1 LEU 173 HD13 0.04 -0.06 0.03 -0.04 0.93 0.91 1bgxH1 LEU 173 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1bgxH1 SER 174 H 0.18 0.35 0.23 -0.55 8.46 8.68 1bgxH1 SER 174 HA 0.12 0.24 0.91 -0.75 4.49 5.01 1bgxH1 SER 174 HB2 0.10 0.01 0.16 -0.04 3.95 4.18 1bgxH1 SER 174 HB3 0.06 0.01 -0.07 -0.04 3.93 3.90 1bgxH1 SER 175 H 0.26 0.41 0.38 -0.55 8.46 8.97 1bgxH1 SER 175 HA 0.39 0.22 0.76 -0.75 4.49 5.10 1bgxH1 SER 175 HB2 0.19 0.05 -0.10 -0.04 3.95 4.05 1bgxH1 SER 175 HB3 0.33 -0.07 -0.06 -0.04 3.93 4.09 1bgxH1 SER 176 H 0.26 0.44 0.28 -0.55 8.46 8.89 1bgxH1 SER 176 HA 0.15 0.10 0.68 -0.75 4.49 4.67 1bgxH1 SER 176 HB2 0.09 0.14 0.07 -0.04 3.95 4.21 1bgxH1 SER 176 HB3 0.25 0.00 -0.06 -0.04 3.93 4.08 1bgxH1 VAL 177 H -0.34 0.32 0.06 -0.55 8.24 7.73 1bgxH1 VAL 177 HA -0.28 0.41 0.74 -0.75 4.13 4.24 1bgxH1 VAL 177 HB -1.30 -0.03 -0.25 -0.04 2.12 0.50 1bgxH1 VAL 177 HG13 -1.19 -0.03 -0.15 -0.04 0.97 -0.44 1bgxH1 VAL 177 HG23 -0.41 0.01 -0.23 -0.04 0.95 0.28 1bgxH1 THR 178 H -0.16 0.27 0.17 -0.55 8.28 8.02 1bgxH1 THR 178 HA -0.13 0.22 1.14 -0.75 4.39 4.86 1bgxH1 THR 178 HB -0.04 -0.09 0.18 -0.04 4.32 4.33 1bgxH1 THR 178 HG23 -0.04 0.03 0.01 -0.04 1.22 1.17 1bgxH1 VAL 179 H -0.11 0.43 0.26 -0.55 8.24 8.27 1bgxH1 VAL 179 HA -0.05 0.13 0.81 -0.75 4.13 4.27 1bgxH1 VAL 179 HB -0.01 -0.14 0.17 -0.04 2.12 2.11 1bgxH1 VAL 179 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 1bgxH1 VAL 179 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.78 1bgxH1 THR 180 H 0.00 0.05 0.17 -0.55 8.28 7.95 1bgxH1 THR 180 HA 0.01 0.25 0.63 -0.75 4.39 4.53 1bgxH1 THR 180 HB 0.02 -0.13 0.16 -0.04 4.32 4.33 1bgxH1 THR 180 HG23 0.00 0.04 0.05 -0.04 1.22 1.27 1bgxH1 SER 181 H 0.03 0.16 0.17 -0.55 8.46 8.28 1bgxH1 SER 181 HA 0.12 0.16 0.52 -0.75 4.49 4.54 1bgxH1 SER 181 HB2 0.05 -0.01 0.04 -0.04 3.95 3.98 1bgxH1 SER 181 HB3 0.08 0.07 0.09 -0.04 3.93 4.13 1bgxH1 SER 182 H 0.04 -0.01 -0.18 -0.55 8.46 7.77 1bgxH1 SER 182 HA 0.03 0.20 0.56 -0.75 4.49 4.53 1bgxH1 SER 182 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1bgxH1 SER 182 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 1bgxH1 THR 183 H 0.08 0.11 -0.47 -0.55 8.28 7.44 1bgxH1 THR 183 HA 0.05 0.12 0.54 -0.75 4.39 4.35 1bgxH1 THR 183 HB 0.10 0.10 0.09 -0.04 4.32 4.57 1bgxH1 THR 183 HG23 0.07 0.00 -0.09 -0.04 1.22 1.17 1bgxH1 TRP 184 H 0.25 0.20 -0.00 -0.55 7.97 7.88 1bgxH1 TRP 184 HA 0.01 0.12 0.62 -0.75 4.62 4.61 1bgxH1 TRP 184 HB2 -0.01 -0.03 0.07 -0.04 3.23 3.22 1bgxH1 TRP 184 HB3 -0.00 0.01 0.09 -0.04 3.23 3.29 1bgxH1 TRP 184 HD1 0.02 0.00 0.07 -0.04 7.22 7.27 1bgxH1 TRP 184 HE1 0.04 0.14 0.06 -0.04 10.20 10.41 1bgxH1 TRP 184 HE3 0.00 -0.03 -0.12 -0.04 7.59 7.41 1bgxH1 TRP 184 HZ2 0.03 0.02 -0.27 -0.04 7.44 7.18 1bgxH1 TRP 184 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 1bgxH1 TRP 184 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 1bgxH1 PRO 185 HA -0.54 0.11 0.42 -0.51 4.44 3.92 1bgxH1 PRO 185 HB2 -0.61 0.04 0.16 -0.04 2.28 1.83 1bgxH1 PRO 185 HB3 -1.75 0.04 0.12 -0.04 2.02 0.39 1bgxH1 PRO 185 HG2 -0.64 0.03 0.03 -0.04 2.03 1.41 1bgxH1 PRO 185 HG3 -1.87 0.02 -0.04 -0.04 2.03 0.10 1bgxH1 PRO 185 HD2 -0.31 0.09 0.28 -0.04 3.68 3.70 1bgxH1 PRO 185 HD3 -0.42 0.16 -0.86 -0.04 3.65 2.49 1bgxH1 SER 186 H -0.09 0.27 -0.16 -0.55 8.46 7.93 1bgxH1 SER 186 HA -0.08 0.03 0.54 -0.75 4.49 4.23 1bgxH1 SER 186 HB2 -0.02 0.16 0.06 -0.04 3.95 4.11 1bgxH1 SER 186 HB3 -0.03 -0.07 0.06 -0.04 3.93 3.85 1bgxH1 GLN 187 H -0.01 0.46 0.03 -0.55 8.47 8.41 1bgxH1 GLN 187 HA 0.01 0.13 0.84 -0.75 4.36 4.59 1bgxH1 GLN 187 HB2 0.06 0.01 0.00 -0.04 2.15 2.18 1bgxH1 GLN 187 HB3 0.05 -0.00 -0.10 -0.04 2.02 1.93 1bgxH1 GLN 187 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 1bgxH1 GLN 187 HG3 0.02 0.01 -0.18 -0.04 2.39 2.20 1bgxH1 GLN 187 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1bgxH1 GLN 187 HE22 0.03 0.10 0.01 -0.04 7.69 7.78 1bgxH1 SER 188 H 0.04 0.14 0.08 -0.55 8.46 8.17 1bgxH1 SER 188 HA 0.10 0.12 0.57 -0.75 4.49 4.52 1bgxH1 SER 188 HB2 0.05 -0.03 0.11 -0.04 3.95 4.05 1bgxH1 SER 188 HB3 0.07 -0.01 -0.07 -0.04 3.93 3.87 1bgxH1 ILE 189 H 0.22 0.27 0.23 -0.55 8.25 8.42 1bgxH1 ILE 189 HA 0.19 0.11 0.83 -0.75 4.18 4.55 1bgxH1 ILE 189 HB 0.26 0.01 0.13 -0.04 1.89 2.26 1bgxH1 ILE 189 HG12 0.28 0.15 -0.12 -0.04 1.49 1.76 1bgxH1 ILE 189 HG13 0.17 -0.02 -0.07 -0.04 1.21 1.24 1bgxH1 ILE 189 HG23 0.22 -0.00 -0.10 -0.04 0.93 1.00 1bgxH1 ILE 189 HD13 0.11 0.02 -0.26 -0.04 0.88 0.71 1bgxH1 THR 190 H 0.22 0.13 0.19 -0.55 8.28 8.26 1bgxH1 THR 190 HA 0.14 0.27 1.06 -0.75 4.39 5.10 1bgxH1 THR 190 HB 0.07 0.02 -0.20 -0.04 4.32 4.17 1bgxH1 THR 190 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 1bgxH1 CYS 191 H -0.09 0.71 0.28 -0.55 8.50 8.85 1bgxH1 CYS 191 HA -0.82 0.09 0.85 -0.75 4.58 3.94 1bgxH1 CYS 191 HB2 -0.78 0.01 -0.04 -0.04 2.97 2.13 1bgxH1 CYS 191 HB3 -0.27 0.05 0.17 -0.04 2.97 2.88 1bgxH1 ASN 192 H -0.34 0.50 0.26 -0.55 8.53 8.41 1bgxH1 ASN 192 HA -0.14 0.14 0.93 -0.75 4.76 4.94 1bgxH1 ASN 192 HB2 -0.12 0.05 0.22 -0.04 2.88 2.99 1bgxH1 ASN 192 HB3 -0.09 0.08 -0.00 -0.04 2.79 2.73 1bgxH1 ASN 192 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1bgxH1 ASN 192 HD22 -0.04 0.09 -0.06 -0.04 7.74 7.69 1bgxH1 VAL 193 H -0.14 0.43 0.27 -0.55 8.24 8.25 1bgxH1 VAL 193 HA -0.16 0.28 0.95 -0.75 4.13 4.44 1bgxH1 VAL 193 HB -0.15 0.04 0.04 -0.04 2.12 2.01 1bgxH1 VAL 193 HG13 -0.21 -0.01 -0.20 -0.04 0.97 0.52 1bgxH1 VAL 193 HG23 -0.21 -0.00 -0.26 -0.04 0.95 0.43 1bgxH1 ALA 194 H -0.11 0.36 0.18 -0.55 8.40 8.29 1bgxH1 ALA 194 HA -0.04 0.18 0.86 -0.75 4.34 4.58 1bgxH1 ALA 194 HB3 -0.04 0.00 -0.05 -0.04 1.41 1.28 1bgxH1 HIS 195 H 0.04 0.43 0.11 -0.55 8.41 8.44 1bgxH1 HIS 195 HA -0.09 0.32 0.99 -0.75 4.63 5.09 1bgxH1 HIS 195 HB2 -0.13 0.04 0.01 -0.04 3.26 3.14 1bgxH1 HIS 195 HB3 -0.05 -0.15 0.18 -0.04 3.20 3.14 1bgxH1 HIS 195 HD2 -0.05 0.37 0.14 -0.04 6.97 7.39 1bgxH1 HIS 195 HE1 0.19 0.17 -0.22 -0.04 7.75 7.84 1bgxH1 PRO 196 HA -0.06 0.12 0.62 -0.51 4.44 4.60 1bgxH1 PRO 196 HB2 -0.04 0.08 0.02 -0.04 2.28 2.29 1bgxH1 PRO 196 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1bgxH1 PRO 196 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1bgxH1 PRO 196 HG3 -0.02 0.00 -0.10 -0.04 2.03 1.88 1bgxH1 PRO 196 HD2 0.10 0.36 0.30 -0.04 3.68 4.39 1bgxH1 PRO 196 HD3 0.04 0.22 0.06 -0.04 3.65 3.93 1bgxH1 ALA 197 H -0.54 0.16 -0.09 -0.55 8.40 7.38 1bgxH1 ALA 197 HA -0.15 0.12 0.60 -0.75 4.34 4.15 1bgxH1 ALA 197 HB3 -0.37 0.03 0.05 -0.04 1.41 1.08 1bgxH1 SER 198 H -0.57 0.02 -0.12 -0.55 8.46 7.24 1bgxH1 SER 198 HA -0.06 0.23 0.74 -0.75 4.49 4.65 1bgxH1 SER 198 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 1bgxH1 SER 198 HB3 0.04 0.12 -0.13 -0.04 3.93 3.92 1bgxH1 SER 199 H -0.12 0.08 -0.37 -0.55 8.46 7.50 1bgxH1 SER 199 HA -0.04 0.10 0.26 -0.75 4.49 4.06 1bgxH1 SER 199 HB2 -0.02 0.16 0.00 -0.04 3.95 4.05 1bgxH1 SER 199 HB3 -0.02 -0.06 0.19 -0.04 3.93 3.99 1bgxH1 THR 200 H 0.01 0.03 -0.20 -0.55 8.28 7.57 1bgxH1 THR 200 HA -0.00 0.17 0.72 -0.75 4.39 4.53 1bgxH1 THR 200 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 1bgxH1 THR 200 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 1bgxH1 LYS 201 H -0.02 0.30 0.17 -0.55 8.42 8.32 1bgxH1 LYS 201 HA -0.04 0.21 1.00 -0.75 4.32 4.74 1bgxH1 LYS 201 HB2 -0.02 0.02 0.14 -0.04 1.87 1.96 1bgxH1 LYS 201 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 1bgxH1 LYS 201 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.34 1bgxH1 LYS 201 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.40 1bgxH1 LYS 201 HD2 -0.02 -0.10 -0.61 -0.04 1.69 0.92 1bgxH1 LYS 201 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.56 1bgxH1 LYS 201 HE2 -0.02 0.00 -0.12 -0.04 2.99 2.81 1bgxH1 LYS 201 HE3 -0.02 -0.09 -0.25 -0.04 2.99 2.59 1bgxH1 VAL 202 H -0.06 0.49 0.22 -0.55 8.24 8.34 1bgxH1 VAL 202 HA -0.03 0.09 0.74 -0.75 4.13 4.18 1bgxH1 VAL 202 HB -0.04 0.05 -0.18 -0.04 2.12 1.91 1bgxH1 VAL 202 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 1bgxH1 VAL 202 HG23 -0.04 0.02 -0.00 -0.04 0.95 0.89 1bgxH1 ASP 203 H -0.03 0.19 0.17 -0.55 8.40 8.18 1bgxH1 ASP 203 HA -0.07 0.17 0.89 -0.75 4.63 4.87 1bgxH1 ASP 203 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 1bgxH1 ASP 203 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.55 1bgxH1 LYS 204 H -0.07 0.45 0.23 -0.55 8.42 8.48 1bgxH1 LYS 204 HA -0.01 0.15 0.95 -0.75 4.32 4.65 1bgxH1 LYS 204 HB2 -0.06 0.02 -0.20 -0.04 1.87 1.60 1bgxH1 LYS 204 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 1bgxH1 LYS 204 HG2 -0.00 -0.03 -0.25 -0.04 1.46 1.14 1bgxH1 LYS 204 HG3 0.03 0.09 -0.21 -0.04 1.46 1.32 1bgxH1 LYS 204 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1bgxH1 LYS 204 HD3 0.01 -0.04 0.12 -0.04 1.68 1.73 1bgxH1 LYS 204 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.77 1bgxH1 LYS 204 HE3 -0.03 0.24 -0.05 -0.04 2.99 3.11 1bgxH1 LYS 205 H 0.04 0.18 0.15 -0.55 8.42 8.23 1bgxH1 LYS 205 HA 0.09 0.11 0.80 -0.75 4.32 4.57 1bgxH1 LYS 205 HB2 0.05 -0.02 -0.00 -0.04 1.87 1.86 1bgxH1 LYS 205 HB3 0.06 0.00 0.01 -0.04 1.79 1.82 1bgxH1 LYS 205 HG2 0.12 0.09 -0.11 -0.04 1.46 1.52 1bgxH1 LYS 205 HG3 0.09 -0.04 -0.07 -0.04 1.46 1.40 1bgxH1 LYS 205 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 1bgxH1 LYS 205 HD3 0.06 -0.02 -0.15 -0.04 1.68 1.54 1bgxH1 LYS 205 HE2 0.06 0.10 -0.07 -0.04 2.99 3.03 1bgxH1 LYS 205 HE3 0.06 -0.07 -0.06 -0.04 2.99 2.89 1bgxH1 ILE 206 H 0.19 0.37 0.24 -0.55 8.25 8.51 1bgxH1 ILE 206 HA 0.17 0.10 0.80 -0.75 4.18 4.50 1bgxH1 ILE 206 HB 0.33 -0.02 0.29 -0.04 1.89 2.45 1bgxH1 ILE 206 HG12 0.27 0.02 0.06 -0.04 1.49 1.80 1bgxH1 ILE 206 HG13 0.29 -0.05 0.05 -0.04 1.21 1.45 1bgxH1 ILE 206 HG23 0.15 0.00 0.01 -0.04 0.93 1.05 1bgxH1 ILE 206 HD13 0.17 0.02 0.01 -0.04 0.88 1.04 1bgxH1 GLU 207 H 0.16 0.20 0.11 -0.55 8.60 8.52 1bgxH1 GLU 207 HA 0.15 0.20 0.78 -0.75 4.29 4.66 1bgxH1 GLU 207 HB2 0.10 -0.01 0.04 -0.04 2.09 2.17 1bgxH1 GLU 207 HB3 0.08 0.04 -0.09 -0.04 1.99 1.98 1bgxH1 GLU 207 HG2 0.08 -0.06 -0.23 -0.04 2.34 2.09 1bgxH1 GLU 207 HG3 0.06 -0.00 -0.05 -0.04 2.34 2.31 1bgxH1 PRO 208 HA 0.37 0.12 0.51 -0.51 4.44 4.93 1bgxH1 PRO 208 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1bgxH1 PRO 208 HB3 -0.23 0.03 0.08 -0.04 2.02 1.87 1bgxH1 PRO 208 HG2 -0.05 0.01 0.12 -0.04 2.03 2.07 1bgxH1 PRO 208 HG3 -0.23 0.06 0.10 -0.04 2.03 1.91 1bgxH1 PRO 208 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1bgxH1 PRO 208 HD3 -0.08 0.19 0.13 -0.04 3.65 3.85 1bgxH1 ARG 209 H 0.16 0.47 0.07 -0.55 8.46 8.61 1bgxH1 ARG 209 HA 0.07 0.24 0.70 -0.75 4.34 4.58 1bgxH1 ARG 209 HB2 0.08 0.04 0.02 -0.04 1.90 2.00 1bgxH1 ARG 209 HB3 0.05 0.01 0.02 -0.04 1.80 1.84 1bgxH1 ARG 209 HG2 0.08 -0.10 -0.54 -0.04 1.67 1.07 1bgxH1 ARG 209 HG3 0.06 0.01 -0.11 -0.04 1.67 1.60 1bgxH1 ARG 209 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1bgxH1 ARG 209 HD3 0.04 0.12 -0.18 -0.04 3.22 3.16