============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. TYR 38 0.840 0.643 20.854 29.866 -99.200 -91.000 HIS 53 0.900 -7.657 35.734 4.692 -99.200 -91.000 PHE 63 1.000 1.496 37.124 15.065 -99.200 -91.000 PHE 81 1.000 11.232 34.528 16.587 -99.200 -91.000 TYR 82 0.840 16.086 34.687 16.856 -99.200 -91.000 HIS 88 0.900 10.567 22.541 12.823 -99.200 -91.000 TYR 91 0.840 11.182 17.382 20.458 -99.200 -91.000 TYR 96 0.840 16.047 16.357 21.990 -99.200 -91.000 PHE 101 1.000 14.690 0.970 21.248 -99.200 -91.000 HIS 109 0.900 9.358 17.553 10.859 -99.200 -91.000 TRP 112 1.040 2.707 7.344 14.792 -99.200 -91.000 TRP6 112 1.020 1.520 5.400 15.437 -99.200 -91.000 PHE 114 1.000 3.313 17.485 9.695 -99.200 -91.000 PHE 115 1.000 -1.802 16.632 10.442 -99.200 -91.000 PHE 117 1.000 7.586 18.632 17.369 -99.200 -91.000 HIS 118 0.900 5.277 19.865 13.173 -99.200 -91.000 TRP 120 1.040 1.020 17.867 22.859 -99.200 -91.000 TRP6 120 1.020 -0.063 18.760 24.771 -99.200 -91.000 TYR 121 0.840 7.633 24.268 17.639 -99.200 -91.000 TYR 123 0.840 -1.374 23.969 25.134 -99.200 -91.000 PHE 124 1.000 3.287 23.431 26.244 -99.200 -91.000 TYR 125 0.840 6.106 30.814 18.737 -99.200 -91.000 PHE 138 1.000 -1.566 36.436 20.133 -99.200 -91.000 PHE 142 1.000 -7.016 30.362 10.072 -99.200 -91.000 TRP 143 1.040 -0.367 32.011 4.427 -99.200 -91.000 TRP6 143 1.020 1.827 31.411 3.864 -99.200 -91.000 TRP 145 1.040 -1.234 27.582 3.852 -99.200 -91.000 TRP6 145 1.020 -2.231 25.432 3.946 -99.200 -91.000 PHE 156 1.000 -0.113 40.005 9.532 -99.200 -91.000 TYR 165 0.840 11.846 42.224 6.616 -99.200 -91.000 HIS 173 0.900 8.056 32.235 -4.536 -99.200 -91.000 TYR 183 0.840 8.146 26.734 -5.119 -99.200 -91.000 TYR 204 0.840 -13.051 17.046 -2.921 -99.200 -91.000 PHE 217 1.000 -5.401 14.793 7.843 -99.200 -91.000 TYR 222 0.840 9.485 7.506 14.490 -99.200 -91.000 HIS 240 0.900 4.868 20.476 6.393 -99.200 -91.000 HIS 244 0.900 8.107 24.112 6.360 -99.200 -91.000 TRP 246 1.040 5.390 30.160 -3.084 -99.200 -91.000 TRP6 246 1.020 4.509 31.938 -1.817 -99.200 -91.000 PHE 261 1.000 11.226 19.922 7.778 -99.200 -91.000 TYR 262 0.840 19.558 25.400 9.953 -99.200 -91.000 PHE 270 1.000 7.760 26.166 12.233 -99.200 -91.000 TYR 271 0.840 6.573 29.471 15.382 -99.200 -91.000 HIS 273 0.900 2.749 25.852 6.069 -99.200 -91.000 HIS 274 0.900 4.139 23.433 10.741 -99.200 -91.000 TRP 281 1.040 -5.577 15.952 13.533 -99.200 -91.000 TRP6 281 1.020 -4.275 15.923 15.500 -99.200 -91.000 TRP 284 1.040 -8.846 13.626 7.802 -99.200 -91.000 TRP6 284 1.020 -8.431 12.209 9.658 -99.200 -91.000 TYR 291 0.840 -2.567 6.092 12.818 -99.200 -91.000 TRP 296 1.040 -0.488 8.868 16.877 -99.200 -91.000 TRP6 296 1.020 -2.698 9.710 16.931 -99.200 -91.000 PHE 301 1.000 5.643 14.555 20.515 -99.200 -91.000 PHE 303 1.000 6.716 20.416 22.545 -99.200 -91.000 TYR 304 0.840 12.569 24.010 29.266 -99.200 -91.000 TYR 326 0.840 -5.736 25.162 19.660 -99.200 -91.000 TYR 328 0.840 -7.038 26.461 14.118 -99.200 -91.000 TRP 335 1.040 -10.564 23.470 1.101 -99.200 -91.000 TRP6 335 1.020 -11.073 21.383 2.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bt3A1 ALA 1 HA 0.05 -0.04 0.20 -0.75 4.34 3.79 1bt3A1 ALA 1 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1bt3A1 PRO 2 HA 0.09 0.09 0.57 -0.51 4.44 4.68 1bt3A1 PRO 2 HB2 -0.03 0.11 -0.17 -0.04 2.28 2.15 1bt3A1 PRO 2 HB3 0.01 0.02 0.02 -0.04 2.02 2.04 1bt3A1 PRO 2 HG2 0.01 -0.00 -0.07 -0.04 2.03 1.92 1bt3A1 PRO 2 HG3 0.00 0.06 -0.06 -0.04 2.03 1.99 1bt3A1 PRO 2 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1bt3A1 PRO 2 HD3 0.04 0.07 0.07 -0.04 3.65 3.79 1bt3A1 ILE 3 H 0.05 0.20 0.23 -0.55 8.25 8.18 1bt3A1 ILE 3 HA -0.02 0.01 0.70 -0.75 4.18 4.11 1bt3A1 ILE 3 HB -0.06 -0.00 0.00 -0.04 1.89 1.79 1bt3A1 ILE 3 HG12 0.25 -0.01 -0.04 -0.04 1.49 1.64 1bt3A1 ILE 3 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 1bt3A1 ILE 3 HG23 0.14 -0.02 0.00 -0.04 0.93 1.01 1bt3A1 ILE 3 HD13 0.14 0.02 -0.11 -0.04 0.88 0.89 1bt3A1 GLN 4 H 0.01 0.04 0.15 -0.55 8.47 8.12 1bt3A1 GLN 4 HA -0.06 0.10 0.84 -0.75 4.36 4.48 1bt3A1 GLN 4 HB2 0.01 -0.12 0.05 -0.04 2.15 2.05 1bt3A1 GLN 4 HB3 -0.03 0.07 0.04 -0.04 2.02 2.07 1bt3A1 GLN 4 HG2 -0.02 0.04 -0.09 -0.04 2.40 2.30 1bt3A1 GLN 4 HG3 0.02 0.06 -0.03 -0.04 2.39 2.41 1bt3A1 GLN 4 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1bt3A1 GLN 4 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1bt3A1 ALA 5 H -0.07 0.01 0.06 -0.55 8.40 7.86 1bt3A1 ALA 5 HA 0.00 0.11 0.27 -0.75 4.34 3.97 1bt3A1 ALA 5 HB3 -0.07 -0.02 -0.19 -0.04 1.41 1.09 1bt3A1 PRO 6 HA -0.17 0.09 0.42 -0.51 4.44 4.27 1bt3A1 PRO 6 HB2 -0.98 0.04 -0.16 -0.04 2.28 1.15 1bt3A1 PRO 6 HB3 -0.71 0.05 0.03 -0.04 2.02 1.35 1bt3A1 PRO 6 HG2 -0.62 -0.02 -0.07 -0.04 2.03 1.28 1bt3A1 PRO 6 HG3 -1.45 0.08 0.01 -0.04 2.03 0.62 1bt3A1 PRO 6 HD2 -0.08 -0.07 0.22 -0.04 3.68 3.71 1bt3A1 PRO 6 HD3 -0.10 0.19 0.19 -0.04 3.65 3.90 1bt3A1 GLU 7 H -0.10 0.24 0.03 -0.55 8.60 8.22 1bt3A1 GLU 7 HA -0.07 0.14 0.72 -0.75 4.29 4.33 1bt3A1 GLU 7 HB2 -0.01 0.05 0.18 -0.04 2.09 2.26 1bt3A1 GLU 7 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 1bt3A1 GLU 7 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1bt3A1 GLU 7 HG3 -0.04 0.01 -0.06 -0.04 2.34 2.21 1bt3A1 ILE 8 H -0.08 0.29 -0.03 -0.55 8.25 7.88 1bt3A1 ILE 8 HA 0.10 0.09 0.27 -0.75 4.18 3.89 1bt3A1 ILE 8 HB 0.00 -0.04 0.07 -0.04 1.89 1.88 1bt3A1 ILE 8 HG12 -0.09 0.03 0.02 -0.04 1.49 1.40 1bt3A1 ILE 8 HG13 -0.08 0.00 -0.02 -0.04 1.21 1.07 1bt3A1 ILE 8 HG23 0.09 0.01 -0.05 -0.04 0.93 0.93 1bt3A1 ILE 8 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.69 1bt3A1 SER 9 H 0.01 0.02 -0.43 -0.55 8.46 7.53 1bt3A1 SER 9 HA 0.03 0.11 0.39 -0.75 4.49 4.28 1bt3A1 SER 9 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1bt3A1 SER 9 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1bt3A1 LYS 10 H 0.04 0.65 -0.29 -0.55 8.42 8.28 1bt3A1 LYS 10 HA 0.02 0.21 0.89 -0.75 4.32 4.68 1bt3A1 LYS 10 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 1bt3A1 LYS 10 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 1bt3A1 LYS 10 HG2 0.01 0.09 -0.26 -0.04 1.46 1.26 1bt3A1 LYS 10 HG3 0.01 -0.08 -0.10 -0.04 1.46 1.24 1bt3A1 LYS 10 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 1bt3A1 LYS 10 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 1bt3A1 LYS 10 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1bt3A1 LYS 10 HE3 0.00 0.02 -0.00 -0.04 2.99 2.96 1bt3A1 CYS 11 H 0.06 0.23 -0.31 -0.55 8.50 7.92 1bt3A1 CYS 11 HA 0.03 0.12 0.65 -0.75 4.58 4.62 1bt3A1 CYS 11 HB2 0.11 -0.00 0.08 -0.04 2.97 3.12 1bt3A1 CYS 11 HB3 0.01 -0.01 0.10 -0.04 2.97 3.02 1bt3A1 VAL 12 H -0.10 0.54 0.26 -0.55 8.24 8.39 1bt3A1 VAL 12 HA -0.03 -0.01 0.37 -0.75 4.13 3.70 1bt3A1 VAL 12 HB -0.09 -0.02 0.13 -0.04 2.12 2.10 1bt3A1 VAL 12 HG13 -0.03 0.06 -0.20 -0.04 0.97 0.76 1bt3A1 VAL 12 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 1bt3A1 VAL 13 H -0.03 0.18 0.15 -0.55 8.24 7.99 1bt3A1 VAL 13 HA -0.05 0.06 0.97 -0.75 4.13 4.36 1bt3A1 VAL 13 HB -0.02 -0.02 0.17 -0.04 2.12 2.20 1bt3A1 VAL 13 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 1bt3A1 VAL 13 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.76 1bt3A1 PRO 14 HA -0.05 0.05 0.43 -0.51 4.44 4.37 1bt3A1 PRO 14 HB2 -0.06 0.01 0.03 -0.04 2.28 2.22 1bt3A1 PRO 14 HB3 -0.04 0.12 0.20 -0.04 2.02 2.26 1bt3A1 PRO 14 HG2 -0.04 0.11 -0.09 -0.04 2.03 1.97 1bt3A1 PRO 14 HG3 -0.04 -0.04 0.05 -0.04 2.03 1.96 1bt3A1 PRO 14 HD2 -0.03 0.08 0.45 -0.04 3.68 4.14 1bt3A1 PRO 14 HD3 -0.03 0.02 0.05 -0.04 3.65 3.65 1bt3A1 PRO 15 HA -0.09 0.18 0.32 -0.51 4.44 4.34 1bt3A1 PRO 15 HB2 -0.06 -0.10 -0.02 -0.04 2.28 2.06 1bt3A1 PRO 15 HB3 -0.06 0.07 -0.24 -0.04 2.02 1.75 1bt3A1 PRO 15 HG2 -0.05 -0.03 -0.11 -0.04 2.03 1.80 1bt3A1 PRO 15 HG3 -0.10 0.03 -0.03 -0.04 2.03 1.89 1bt3A1 PRO 15 HD2 -0.07 0.08 -0.04 -0.04 3.68 3.61 1bt3A1 PRO 15 HD3 -0.06 -0.00 0.06 -0.04 3.65 3.60 1bt3A1 ALA 16 H -0.05 0.62 0.32 -0.55 8.40 8.74 1bt3A1 ALA 16 HA -0.03 0.07 0.40 -0.75 4.34 4.02 1bt3A1 ALA 16 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.45 1bt3A1 ASP 17 H -0.03 0.68 -0.25 -0.55 8.40 8.25 1bt3A1 ASP 17 HA -0.02 0.23 0.77 -0.75 4.63 4.85 1bt3A1 ASP 17 HB2 0.01 -0.13 -0.02 -0.04 2.71 2.52 1bt3A1 ASP 17 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 1bt3A1 LEU 18 H -0.06 0.47 -0.43 -0.55 8.37 7.81 1bt3A1 LEU 18 HA -0.11 -0.04 0.42 -0.75 4.35 3.86 1bt3A1 LEU 18 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.52 1bt3A1 LEU 18 HB3 -0.12 0.05 0.03 -0.04 1.64 1.56 1bt3A1 LEU 18 HG -0.39 0.08 -0.02 -0.04 1.64 1.26 1bt3A1 LEU 18 HD13 -0.28 -0.05 -0.06 -0.04 0.93 0.50 1bt3A1 LEU 18 HD23 -0.14 0.07 0.02 -0.04 0.89 0.80 1bt3A1 PRO 19 HA -0.05 0.15 0.48 -0.51 4.44 4.51 1bt3A1 PRO 19 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.28 1bt3A1 PRO 19 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1bt3A1 PRO 19 HG2 -0.12 -0.09 -0.09 -0.04 2.03 1.69 1bt3A1 PRO 19 HG3 0.16 -0.01 0.01 -0.04 2.03 2.15 1bt3A1 PRO 19 HD2 -0.39 -0.03 0.21 -0.04 3.68 3.42 1bt3A1 PRO 19 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1bt3A1 PRO 20 HA -0.06 0.05 0.57 -0.51 4.44 4.48 1bt3A1 PRO 20 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.23 1bt3A1 PRO 20 HB3 -0.03 0.06 0.10 -0.04 2.02 2.11 1bt3A1 PRO 20 HG2 -0.02 0.00 0.14 -0.04 2.03 2.11 1bt3A1 PRO 20 HG3 -0.02 0.03 0.09 -0.04 2.03 2.08 1bt3A1 PRO 20 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1bt3A1 PRO 20 HD3 -0.04 0.20 0.18 -0.04 3.65 3.95 1bt3A1 GLY 21 H -0.05 0.20 0.19 -0.55 8.43 8.22 1bt3A1 GLY 21 HA2 -0.01 0.00 0.28 -0.51 4.01 3.78 1bt3A1 GLY 21 HA3 0.00 0.16 0.80 -0.51 4.01 4.46 1bt3A1 ALA 22 H -0.12 0.24 0.01 -0.55 8.40 7.99 1bt3A1 ALA 22 HA -0.05 -0.08 0.38 -0.75 4.34 3.83 1bt3A1 ALA 22 HB3 -0.52 0.05 0.12 -0.04 1.41 1.02 1bt3A1 VAL 23 H 0.31 0.06 0.15 -0.55 8.24 8.22 1bt3A1 VAL 23 HA 0.06 0.13 0.45 -0.75 4.13 4.01 1bt3A1 VAL 23 HB 0.08 0.01 0.12 -0.04 2.12 2.29 1bt3A1 VAL 23 HG13 0.10 -0.00 0.05 -0.04 0.97 1.08 1bt3A1 VAL 23 HG23 0.25 -0.01 -0.06 -0.04 0.95 1.09 1bt3A1 VAL 24 H 0.02 0.11 -0.41 -0.55 8.24 7.42 1bt3A1 VAL 24 HA 0.03 0.19 0.75 -0.75 4.13 4.35 1bt3A1 VAL 24 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 1bt3A1 VAL 24 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 1bt3A1 VAL 24 HG23 0.14 -0.01 -0.23 -0.04 0.95 0.81 1bt3A1 ASP 25 H -0.00 0.15 0.11 -0.55 8.40 8.12 1bt3A1 ASP 25 HA -0.07 0.23 0.83 -0.75 4.63 4.87 1bt3A1 ASP 25 HB2 -0.04 0.03 0.16 -0.04 2.71 2.81 1bt3A1 ASP 25 HB3 -0.04 0.04 -0.19 -0.04 2.70 2.48 1bt3A1 ASN 26 H -0.00 0.18 0.01 -0.55 8.53 8.17 1bt3A1 ASN 26 HA -0.03 0.12 0.70 -0.75 4.76 4.79 1bt3A1 ASN 26 HB2 -0.01 0.08 -0.27 -0.04 2.88 2.63 1bt3A1 ASN 26 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1bt3A1 ASN 26 HD21 -0.00 0.05 -0.04 -0.04 7.03 7.00 1bt3A1 ASN 26 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.62 1bt3A1 CYS 27 H -0.05 0.23 0.08 -0.55 8.50 8.21 1bt3A1 CYS 27 HA 0.03 0.22 0.85 -0.75 4.58 4.92 1bt3A1 CYS 27 HB2 -0.07 -0.00 -0.01 -0.04 2.97 2.84 1bt3A1 CYS 27 HB3 0.02 0.19 0.23 -0.04 2.97 3.37 1bt3A1 CYS 28 H -0.03 0.00 -0.12 -0.55 8.50 7.81 1bt3A1 CYS 28 HA -0.07 0.11 0.49 -0.75 4.58 4.35 1bt3A1 CYS 28 HB2 -0.00 -0.06 0.01 -0.04 2.97 2.88 1bt3A1 CYS 28 HB3 0.01 0.14 0.00 -0.04 2.97 3.08 1bt3A1 PRO 29 HA 0.11 0.11 0.45 -0.51 4.44 4.60 1bt3A1 PRO 29 HB2 0.43 0.06 0.07 -0.04 2.28 2.79 1bt3A1 PRO 29 HB3 0.24 0.00 0.08 -0.04 2.02 2.30 1bt3A1 PRO 29 HG2 0.19 0.07 -0.10 -0.04 2.03 2.15 1bt3A1 PRO 29 HG3 0.21 -0.03 0.02 -0.04 2.03 2.20 1bt3A1 PRO 29 HD2 0.12 0.05 0.18 -0.04 3.68 3.99 1bt3A1 PRO 29 HD3 0.13 0.16 0.19 -0.04 3.65 4.09 1bt3A1 PRO 30 HA 0.05 0.02 0.42 -0.51 4.44 4.42 1bt3A1 PRO 30 HB2 -0.00 -0.03 -0.06 -0.04 2.28 2.15 1bt3A1 PRO 30 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 1bt3A1 PRO 30 HG2 -0.20 0.04 0.09 -0.04 2.03 1.92 1bt3A1 PRO 30 HG3 -0.03 0.09 0.04 -0.04 2.03 2.08 1bt3A1 PRO 30 HD2 -0.15 0.03 0.14 -0.04 3.68 3.67 1bt3A1 PRO 30 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 1bt3A1 VAL 31 H 0.07 0.07 0.10 -0.55 8.24 7.93 1bt3A1 VAL 31 HA 0.09 0.06 0.50 -0.75 4.13 4.03 1bt3A1 VAL 31 HB 0.05 0.06 0.06 -0.04 2.12 2.24 1bt3A1 VAL 31 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.91 1bt3A1 VAL 31 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1bt3A1 ALA 32 H 0.08 0.09 0.06 -0.55 8.40 8.08 1bt3A1 ALA 32 HA 0.15 0.09 0.67 -0.75 4.34 4.50 1bt3A1 ALA 32 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 1bt3A1 SER 33 H 0.07 0.13 0.12 -0.55 8.46 8.23 1bt3A1 SER 33 HA 0.03 0.08 0.41 -0.75 4.49 4.25 1bt3A1 SER 33 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 1bt3A1 SER 33 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1bt3A1 ASN 34 H 0.03 0.13 0.11 -0.55 8.53 8.25 1bt3A1 ASN 34 HA 0.00 0.19 0.86 -0.75 4.76 5.06 1bt3A1 ASN 34 HB2 0.01 0.04 0.03 -0.04 2.88 2.92 1bt3A1 ASN 34 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.70 1bt3A1 ASN 34 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 1bt3A1 ASN 34 HD22 0.01 0.03 -0.13 -0.04 7.74 7.61 1bt3A1 ILE 35 H -0.01 0.20 0.09 -0.55 8.25 7.99 1bt3A1 ILE 35 HA -0.05 0.29 0.86 -0.75 4.18 4.53 1bt3A1 ILE 35 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 1bt3A1 ILE 35 HG12 -0.09 0.02 -0.27 -0.04 1.49 1.10 1bt3A1 ILE 35 HG13 -0.04 -0.02 -0.40 -0.04 1.21 0.71 1bt3A1 ILE 35 HG23 -0.07 0.00 -0.27 -0.04 0.93 0.55 1bt3A1 ILE 35 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.68 1bt3A1 VAL 36 H -0.01 0.56 0.28 -0.55 8.24 8.52 1bt3A1 VAL 36 HA 0.01 0.20 1.04 -0.75 4.13 4.62 1bt3A1 VAL 36 HB 0.03 0.00 0.10 -0.04 2.12 2.20 1bt3A1 VAL 36 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1bt3A1 VAL 36 HG23 0.07 0.04 -0.23 -0.04 0.95 0.79 1bt3A1 ASP 37 H 0.01 0.13 0.16 -0.55 8.40 8.15 1bt3A1 ASP 37 HA 0.01 0.08 0.74 -0.75 4.63 4.71 1bt3A1 ASP 37 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 1bt3A1 ASP 37 HB3 0.01 0.09 0.03 -0.04 2.70 2.79 1bt3A1 TYR 38 H 0.11 0.81 0.38 -0.55 8.29 9.03 1bt3A1 TYR 38 HA 0.04 0.02 0.55 -0.75 4.56 4.41 1bt3A1 TYR 38 HB2 -0.05 -0.02 -0.12 -0.04 3.06 2.82 1bt3A1 TYR 38 HB3 -0.13 -0.07 0.03 -0.04 2.98 2.77 1bt3A1 TYR 38 HD2 0.10 -0.04 -0.16 -0.04 7.15 7.01 1bt3A1 TYR 38 HE2 0.33 -0.01 -0.09 -0.04 6.85 7.04 1bt3A1 LYS 39 H -0.51 0.23 0.11 -0.55 8.42 7.70 1bt3A1 LYS 39 HA -0.10 0.10 0.80 -0.75 4.32 4.36 1bt3A1 LYS 39 HB2 -0.13 -0.02 0.10 -0.04 1.87 1.77 1bt3A1 LYS 39 HB3 -0.08 0.03 0.01 -0.04 1.79 1.72 1bt3A1 LYS 39 HG2 -0.03 0.03 -0.19 -0.04 1.46 1.22 1bt3A1 LYS 39 HG3 -0.05 0.11 -0.30 -0.04 1.46 1.18 1bt3A1 LYS 39 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1bt3A1 LYS 39 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1bt3A1 LYS 39 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 1bt3A1 LYS 39 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1bt3A1 LEU 40 H -0.05 0.10 0.08 -0.55 8.37 7.94 1bt3A1 LEU 40 HA -0.05 0.04 0.43 -0.75 4.35 4.01 1bt3A1 LEU 40 HB2 0.01 -0.09 0.13 -0.04 1.64 1.64 1bt3A1 LEU 40 HB3 0.04 0.25 0.03 -0.04 1.64 1.92 1bt3A1 LEU 40 HG 0.20 -0.12 0.05 -0.04 1.64 1.74 1bt3A1 LEU 40 HD13 -0.04 0.07 -0.02 -0.04 0.93 0.90 1bt3A1 LEU 40 HD23 0.17 0.01 -0.02 -0.04 0.89 1.01 1bt3A1 PRO 41 HA 0.01 0.01 0.44 -0.51 4.44 4.40 1bt3A1 PRO 41 HB2 0.11 0.10 -0.07 -0.04 2.28 2.38 1bt3A1 PRO 41 HB3 0.08 -0.04 0.13 -0.04 2.02 2.14 1bt3A1 PRO 41 HG2 0.28 0.02 0.07 -0.04 2.03 2.36 1bt3A1 PRO 41 HG3 0.14 0.02 0.11 -0.04 2.03 2.25 1bt3A1 PRO 41 HD2 0.29 0.17 0.15 -0.04 3.68 4.24 1bt3A1 PRO 41 HD3 0.21 0.05 0.22 -0.04 3.65 4.08 1bt3A1 ALA 42 H 0.03 0.05 0.14 -0.55 8.40 8.06 1bt3A1 ALA 42 HA 0.01 0.12 0.59 -0.75 4.34 4.30 1bt3A1 ALA 42 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 1bt3A1 VAL 43 H 0.01 0.12 0.11 -0.55 8.24 7.94 1bt3A1 VAL 43 HA 0.03 0.11 0.45 -0.75 4.13 3.96 1bt3A1 VAL 43 HB -0.01 -0.06 0.05 -0.04 2.12 2.06 1bt3A1 VAL 43 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.66 1bt3A1 VAL 43 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 1bt3A1 THR 44 H 0.02 0.08 0.18 -0.55 8.28 8.00 1bt3A1 THR 44 HA 0.01 0.14 0.75 -0.75 4.39 4.53 1bt3A1 THR 44 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1bt3A1 THR 44 HG23 0.01 0.00 -0.12 -0.04 1.22 1.08 1bt3A1 THR 45 H 0.01 0.13 0.15 -0.55 8.28 8.02 1bt3A1 THR 45 HA 0.00 0.13 0.89 -0.75 4.39 4.66 1bt3A1 THR 45 HB 0.01 0.10 -0.19 -0.04 4.32 4.19 1bt3A1 THR 45 HG23 0.01 -0.02 -0.16 -0.04 1.22 1.01 1bt3A1 MET 46 H -0.01 0.08 0.03 -0.55 8.47 8.03 1bt3A1 MET 46 HA -0.00 0.15 0.42 -0.75 4.52 4.33 1bt3A1 MET 46 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 1bt3A1 MET 46 HB3 -0.02 -0.05 0.01 -0.04 2.03 1.93 1bt3A1 MET 46 HG2 -0.03 -0.06 -0.16 -0.04 2.63 2.34 1bt3A1 MET 46 HG3 -0.03 0.04 -0.35 -0.04 2.56 2.19 1bt3A1 MET 46 HE3 -0.06 -0.00 -0.06 -0.04 2.10 1.94 1bt3A1 LYS 47 H 0.02 0.70 0.32 -0.55 8.42 8.90 1bt3A1 LYS 47 HA -0.03 0.16 0.77 -0.75 4.32 4.46 1bt3A1 LYS 47 HB2 0.00 -0.10 0.18 -0.04 1.87 1.91 1bt3A1 LYS 47 HB3 -0.08 0.07 -0.23 -0.04 1.79 1.50 1bt3A1 LYS 47 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1bt3A1 LYS 47 HG3 0.01 0.16 0.14 -0.04 1.46 1.73 1bt3A1 LYS 47 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.49 1bt3A1 LYS 47 HD3 -0.02 0.19 -0.05 -0.04 1.68 1.75 1bt3A1 LYS 47 HE2 -0.06 -0.12 0.00 -0.04 2.99 2.77 1bt3A1 LYS 47 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1bt3A1 VAL 48 H -0.07 0.28 0.06 -0.55 8.24 7.95 1bt3A1 VAL 48 HA -0.06 0.22 0.86 -0.75 4.13 4.40 1bt3A1 VAL 48 HB -0.05 -0.01 0.06 -0.04 2.12 2.07 1bt3A1 VAL 48 HG13 0.00 -0.02 -0.36 -0.04 0.97 0.55 1bt3A1 VAL 48 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 1bt3A1 ARG 49 H -0.16 0.76 0.31 -0.55 8.46 8.82 1bt3A1 ARG 49 HA -0.17 0.12 0.46 -0.75 4.34 4.00 1bt3A1 ARG 49 HB2 -0.37 -0.14 0.18 -0.04 1.90 1.54 1bt3A1 ARG 49 HB3 0.06 0.19 0.01 -0.04 1.80 2.01 1bt3A1 ARG 49 HG2 -0.30 -0.13 -0.05 -0.04 1.67 1.15 1bt3A1 ARG 49 HG3 -0.42 0.07 -0.01 -0.04 1.67 1.28 1bt3A1 ARG 49 HD2 -0.94 -0.06 -0.08 -0.04 3.22 2.10 1bt3A1 ARG 49 HD3 -0.17 0.10 -0.04 -0.04 3.22 3.08 1bt3A1 PRO 50 HA 0.01 0.01 0.57 -0.51 4.44 4.53 1bt3A1 PRO 50 HB2 -0.13 0.01 -0.14 -0.04 2.28 1.99 1bt3A1 PRO 50 HB3 -0.09 0.04 0.01 -0.04 2.02 1.93 1bt3A1 PRO 50 HG2 -0.18 -0.08 0.02 -0.04 2.03 1.74 1bt3A1 PRO 50 HG3 -0.20 0.03 0.03 -0.04 2.03 1.85 1bt3A1 PRO 50 HD2 -0.23 0.19 -0.15 -0.04 3.68 3.45 1bt3A1 PRO 50 HD3 -0.19 0.46 0.25 -0.04 3.65 4.13 1bt3A1 ALA 51 H -0.23 0.15 0.11 -0.55 8.40 7.88 1bt3A1 ALA 51 HA -1.62 0.15 0.57 -0.75 4.34 2.69 1bt3A1 ALA 51 HB3 -0.30 0.01 0.09 -0.04 1.41 1.17 1bt3A1 ALA 52 H -0.24 0.82 0.39 -0.55 8.40 8.82 1bt3A1 ALA 52 HA 0.11 0.04 0.30 -0.75 4.34 4.03 1bt3A1 ALA 52 HB3 0.10 -0.01 0.04 -0.04 1.41 1.49 1bt3A1 HIS 53 H 0.34 0.07 -0.09 -0.55 8.41 8.19 1bt3A1 HIS 53 HA 0.09 0.04 0.41 -0.75 4.63 4.42 1bt3A1 HIS 53 HB2 0.05 0.07 0.12 -0.04 3.26 3.46 1bt3A1 HIS 53 HB3 0.05 0.03 0.12 -0.04 3.20 3.36 1bt3A1 HIS 53 HD2 0.04 0.03 -0.18 -0.04 6.97 6.82 1bt3A1 HIS 53 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 1bt3A1 THR 54 H -0.30 0.55 -0.38 -0.55 8.28 7.60 1bt3A1 THR 54 HA -0.14 0.27 1.11 -0.75 4.39 4.87 1bt3A1 THR 54 HB -0.14 -0.04 0.14 -0.04 4.32 4.23 1bt3A1 THR 54 HG23 -0.46 -0.02 -0.11 -0.04 1.22 0.59 1bt3A1 MET 55 H -0.03 0.39 -0.05 -0.55 8.47 8.23 1bt3A1 MET 55 HA -0.07 -0.00 0.47 -0.75 4.52 4.16 1bt3A1 MET 55 HB2 -0.07 0.09 0.09 -0.04 2.15 2.22 1bt3A1 MET 55 HB3 -0.14 -0.09 -0.08 -0.04 2.03 1.68 1bt3A1 MET 55 HG2 -0.11 -0.03 -0.06 -0.04 2.63 2.39 1bt3A1 MET 55 HG3 -0.07 0.07 -0.13 -0.04 2.56 2.38 1bt3A1 MET 55 HE3 -0.14 -0.03 -0.20 -0.04 2.10 1.69 1bt3A1 ASP 56 H -0.05 0.06 0.20 -0.55 8.40 8.06 1bt3A1 ASP 56 HA -0.03 0.24 0.55 -0.75 4.63 4.64 1bt3A1 ASP 56 HB2 -0.02 -0.06 0.18 -0.04 2.71 2.77 1bt3A1 ASP 56 HB3 -0.02 0.16 0.12 -0.04 2.70 2.92 1bt3A1 LYS 57 H -0.02 0.21 0.17 -0.55 8.42 8.22 1bt3A1 LYS 57 HA -0.05 0.11 0.32 -0.75 4.32 3.95 1bt3A1 LYS 57 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 1bt3A1 LYS 57 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.87 1bt3A1 LYS 57 HG2 -0.01 0.04 0.01 -0.04 1.46 1.47 1bt3A1 LYS 57 HG3 -0.02 0.01 -0.14 -0.04 1.46 1.28 1bt3A1 LYS 57 HD2 -0.04 -0.08 0.18 -0.04 1.69 1.71 1bt3A1 LYS 57 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1bt3A1 LYS 57 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1bt3A1 LYS 57 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1bt3A1 ASP 58 H -0.02 0.05 -0.29 -0.55 8.40 7.59 1bt3A1 ASP 58 HA -0.02 0.13 0.39 -0.75 4.63 4.38 1bt3A1 ASP 58 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 1bt3A1 ASP 58 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 1bt3A1 ALA 59 H -0.04 0.12 -0.11 -0.55 8.40 7.82 1bt3A1 ALA 59 HA 0.02 0.12 0.42 -0.75 4.34 4.14 1bt3A1 ALA 59 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 1bt3A1 ILE 60 H -0.11 0.48 -0.23 -0.55 8.25 7.84 1bt3A1 ILE 60 HA -0.25 0.06 0.48 -0.75 4.18 3.72 1bt3A1 ILE 60 HB -0.17 0.07 0.08 -0.04 1.89 1.83 1bt3A1 ILE 60 HG12 -1.24 -0.03 -0.04 -0.04 1.49 0.14 1bt3A1 ILE 60 HG13 -0.31 -0.00 -0.18 -0.04 1.21 0.67 1bt3A1 ILE 60 HG23 -0.31 -0.01 -0.12 -0.04 0.93 0.45 1bt3A1 ILE 60 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.52 1bt3A1 ALA 61 H -0.05 0.56 -0.16 -0.55 8.40 8.21 1bt3A1 ALA 61 HA -0.02 -0.03 0.31 -0.75 4.34 3.86 1bt3A1 ALA 61 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 1bt3A1 LYS 62 H 0.04 0.31 -0.35 -0.55 8.42 7.86 1bt3A1 LYS 62 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1bt3A1 LYS 62 HB2 0.05 0.01 0.10 -0.04 1.87 1.98 1bt3A1 LYS 62 HB3 0.12 0.06 0.15 -0.04 1.79 2.08 1bt3A1 LYS 62 HG2 0.05 -0.01 -0.14 -0.04 1.46 1.32 1bt3A1 LYS 62 HG3 0.02 0.02 0.06 -0.04 1.46 1.51 1bt3A1 LYS 62 HD2 0.26 -0.01 -0.01 -0.04 1.69 1.88 1bt3A1 LYS 62 HD3 0.24 0.01 -0.03 -0.04 1.68 1.86 1bt3A1 LYS 62 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1bt3A1 LYS 62 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.99 1bt3A1 PHE 63 H 0.23 0.46 -0.15 -0.55 8.34 8.34 1bt3A1 PHE 63 HA 0.09 0.06 0.49 -0.75 4.62 4.51 1bt3A1 PHE 63 HB2 0.15 0.09 0.19 -0.04 3.15 3.54 1bt3A1 PHE 63 HB3 0.01 0.08 0.24 -0.04 3.06 3.35 1bt3A1 PHE 63 HD2 0.28 -0.02 0.04 -0.04 7.28 7.54 1bt3A1 PHE 63 HE2 0.35 -0.01 -0.04 -0.04 7.38 7.64 1bt3A1 PHE 63 HZ 0.31 0.00 -0.02 -0.04 7.32 7.57 1bt3A1 ALA 64 H 0.04 0.58 -0.05 -0.55 8.40 8.43 1bt3A1 ALA 64 HA -0.19 -0.01 0.27 -0.75 4.34 3.64 1bt3A1 ALA 64 HB3 -0.04 0.00 0.09 -0.04 1.41 1.41 1bt3A1 LYS 65 H -0.03 0.38 -0.32 -0.55 8.42 7.89 1bt3A1 LYS 65 HA -0.06 0.02 0.54 -0.75 4.32 4.07 1bt3A1 LYS 65 HB2 -0.04 0.01 0.14 -0.04 1.87 1.94 1bt3A1 LYS 65 HB3 -0.04 0.08 0.21 -0.04 1.79 2.00 1bt3A1 LYS 65 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 1bt3A1 LYS 65 HG3 -0.06 0.04 -0.17 -0.04 1.46 1.22 1bt3A1 LYS 65 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.61 1bt3A1 LYS 65 HD3 -0.05 -0.07 0.07 -0.04 1.68 1.59 1bt3A1 LYS 65 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.92 1bt3A1 LYS 65 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 1bt3A1 ALA 66 H -0.11 0.58 -0.08 -0.55 8.40 8.25 1bt3A1 ALA 66 HA -0.16 -0.00 0.31 -0.75 4.34 3.73 1bt3A1 ALA 66 HB3 -0.32 0.03 0.14 -0.04 1.41 1.22 1bt3A1 VAL 67 H -0.16 0.56 -0.17 -0.55 8.24 7.92 1bt3A1 VAL 67 HA -0.08 0.03 0.43 -0.75 4.13 3.75 1bt3A1 VAL 67 HB -0.22 0.02 0.04 -0.04 2.12 1.91 1bt3A1 VAL 67 HG13 -0.17 0.01 -0.10 -0.04 0.97 0.66 1bt3A1 VAL 67 HG23 -0.20 0.01 -0.01 -0.04 0.95 0.71 1bt3A1 GLU 68 H -0.11 0.48 -0.19 -0.55 8.60 8.23 1bt3A1 GLU 68 HA -0.10 -0.01 0.43 -0.75 4.29 3.85 1bt3A1 GLU 68 HB2 -0.08 -0.00 0.23 -0.04 2.09 2.19 1bt3A1 GLU 68 HB3 -0.07 0.18 0.29 -0.04 1.99 2.35 1bt3A1 GLU 68 HG2 -0.05 0.00 -0.16 -0.04 2.34 2.09 1bt3A1 GLU 68 HG3 -0.05 -0.04 0.07 -0.04 2.34 2.28 1bt3A1 LEU 69 H -0.08 0.63 -0.15 -0.55 8.37 8.23 1bt3A1 LEU 69 HA -0.04 0.01 0.45 -0.75 4.35 4.02 1bt3A1 LEU 69 HB2 -0.08 0.12 0.08 -0.04 1.64 1.72 1bt3A1 LEU 69 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.48 1bt3A1 LEU 69 HG -0.04 0.01 -0.01 -0.04 1.64 1.56 1bt3A1 LEU 69 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1bt3A1 LEU 69 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.60 1bt3A1 MET 70 H -0.07 0.38 -0.29 -0.55 8.47 7.94 1bt3A1 MET 70 HA -0.03 0.07 0.51 -0.75 4.52 4.31 1bt3A1 MET 70 HB2 -0.11 0.04 0.10 -0.04 2.15 2.14 1bt3A1 MET 70 HB3 0.00 0.09 0.20 -0.04 2.03 2.28 1bt3A1 MET 70 HG2 0.08 -0.21 -0.05 -0.04 2.63 2.41 1bt3A1 MET 70 HG3 -0.08 0.21 0.08 -0.04 2.56 2.73 1bt3A1 MET 70 HE3 -0.51 0.03 0.02 -0.04 2.10 1.60 1bt3A1 LYS 71 H -0.05 0.57 -0.02 -0.55 8.42 8.37 1bt3A1 LYS 71 HA 0.06 -0.11 0.73 -0.75 4.32 4.25 1bt3A1 LYS 71 HB2 -0.11 0.13 0.19 -0.04 1.87 2.04 1bt3A1 LYS 71 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 1bt3A1 LYS 71 HG2 -0.57 -0.11 0.10 -0.04 1.46 0.85 1bt3A1 LYS 71 HG3 -0.48 0.10 0.07 -0.04 1.46 1.10 1bt3A1 LYS 71 HD2 -0.28 -0.01 0.05 -0.04 1.69 1.40 1bt3A1 LYS 71 HD3 -0.20 -0.05 0.07 -0.04 1.68 1.46 1bt3A1 LYS 71 HE2 -1.33 -0.06 0.05 -0.04 2.99 1.61 1bt3A1 LYS 71 HE3 -1.27 -0.02 0.05 -0.04 2.99 1.71 1bt3A1 ALA 72 H -0.01 0.25 -0.46 -0.55 8.40 7.62 1bt3A1 ALA 72 HA 0.02 0.10 0.75 -0.75 4.34 4.46 1bt3A1 ALA 72 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 1bt3A1 LEU 73 H 0.03 0.14 -0.51 -0.55 8.37 7.49 1bt3A1 LEU 73 HA 0.01 0.08 0.60 -0.75 4.35 4.28 1bt3A1 LEU 73 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 1bt3A1 LEU 73 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1bt3A1 LEU 73 HG -0.01 0.23 0.06 -0.04 1.64 1.87 1bt3A1 LEU 73 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1bt3A1 LEU 73 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1bt3A1 PRO 74 HA 0.02 0.02 0.41 -0.51 4.44 4.38 1bt3A1 PRO 74 HB2 0.00 -0.05 0.06 -0.04 2.28 2.25 1bt3A1 PRO 74 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 1bt3A1 PRO 74 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1bt3A1 PRO 74 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 1bt3A1 PRO 74 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1bt3A1 PRO 74 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1bt3A1 ALA 75 H 0.03 0.13 0.20 -0.55 8.40 8.22 1bt3A1 ALA 75 HA 0.08 0.12 0.43 -0.75 4.34 4.21 1bt3A1 ALA 75 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1bt3A1 ASP 76 H 0.02 -0.00 -0.27 -0.55 8.40 7.59 1bt3A1 ASP 76 HA 0.01 0.13 0.41 -0.75 4.63 4.43 1bt3A1 ASP 76 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 1bt3A1 ASP 76 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1bt3A1 ASP 77 H 0.01 0.50 -0.54 -0.55 8.40 7.82 1bt3A1 ASP 77 HA -0.07 0.14 0.66 -0.75 4.63 4.61 1bt3A1 ASP 77 HB2 -0.01 -0.08 0.07 -0.04 2.71 2.65 1bt3A1 ASP 77 HB3 0.00 0.14 0.10 -0.04 2.70 2.90 1bt3A1 PRO 78 HA -0.05 0.11 0.29 -0.51 4.44 4.28 1bt3A1 PRO 78 HB2 -0.37 0.00 0.02 -0.04 2.28 1.89 1bt3A1 PRO 78 HB3 -0.55 0.06 0.11 -0.04 2.02 1.59 1bt3A1 PRO 78 HG2 -0.36 0.01 -0.04 -0.04 2.03 1.59 1bt3A1 PRO 78 HG3 -1.16 0.05 0.02 -0.04 2.03 0.90 1bt3A1 PRO 78 HD2 -0.18 0.05 0.22 -0.04 3.68 3.73 1bt3A1 PRO 78 HD3 -0.26 0.25 0.25 -0.04 3.65 3.84 1bt3A1 ARG 79 H -0.04 0.01 -0.59 -0.55 8.46 7.28 1bt3A1 ARG 79 HA 0.04 0.19 0.75 -0.75 4.34 4.56 1bt3A1 ARG 79 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 1bt3A1 ARG 79 HB3 -0.01 0.00 0.05 -0.04 1.80 1.79 1bt3A1 ARG 79 HG2 0.03 0.07 -0.14 -0.04 1.67 1.60 1bt3A1 ARG 79 HG3 -0.02 -0.11 -0.15 -0.04 1.67 1.36 1bt3A1 ARG 79 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1bt3A1 ARG 79 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1bt3A1 ASN 80 H 0.02 0.47 -0.12 -0.55 8.53 8.35 1bt3A1 ASN 80 HA 0.05 0.19 0.51 -0.75 4.76 4.77 1bt3A1 ASN 80 HB2 0.06 0.22 0.02 -0.04 2.88 3.14 1bt3A1 ASN 80 HB3 0.08 0.06 0.15 -0.04 2.79 3.04 1bt3A1 ASN 80 HD21 0.20 -0.04 0.07 -0.04 7.03 7.22 1bt3A1 ASN 80 HD22 0.10 0.25 -0.05 -0.04 7.74 8.00 1bt3A1 PHE 81 H 0.16 0.59 0.20 -0.55 8.34 8.74 1bt3A1 PHE 81 HA -0.04 0.08 0.30 -0.75 4.62 4.21 1bt3A1 PHE 81 HB2 -0.14 0.02 -0.14 -0.04 3.15 2.85 1bt3A1 PHE 81 HB3 -0.28 -0.04 0.13 -0.04 3.06 2.83 1bt3A1 PHE 81 HD2 -0.92 -0.03 -0.10 -0.04 7.28 6.18 1bt3A1 PHE 81 HE2 -0.14 -0.03 -0.00 -0.04 7.38 7.16 1bt3A1 PHE 81 HZ 0.03 -0.09 -0.32 -0.04 7.32 6.90 1bt3A1 TYR 82 H 0.25 0.14 -0.13 -0.55 8.29 8.00 1bt3A1 TYR 82 HA 0.11 0.11 0.51 -0.75 4.56 4.54 1bt3A1 TYR 82 HB2 0.14 0.04 0.07 -0.04 3.06 3.28 1bt3A1 TYR 82 HB3 0.13 0.02 0.03 -0.04 2.98 3.12 1bt3A1 TYR 82 HD2 0.19 0.01 0.05 -0.04 7.15 7.36 1bt3A1 TYR 82 HE2 0.15 0.02 0.06 -0.04 6.85 7.03 1bt3A1 GLN 83 H 0.16 0.16 -0.30 -0.55 8.47 7.95 1bt3A1 GLN 83 HA 0.13 0.05 0.35 -0.75 4.36 4.13 1bt3A1 GLN 83 HB2 0.08 0.10 -0.01 -0.04 2.15 2.28 1bt3A1 GLN 83 HB3 0.07 -0.04 -0.05 -0.04 2.02 1.96 1bt3A1 GLN 83 HG2 0.10 -0.07 0.03 -0.04 2.40 2.41 1bt3A1 GLN 83 HG3 0.04 0.24 -0.28 -0.04 2.39 2.35 1bt3A1 GLN 83 HE21 0.04 -0.05 -0.07 -0.04 6.97 6.85 1bt3A1 GLN 83 HE22 0.05 0.39 0.08 -0.04 7.69 8.16 1bt3A1 GLN 84 H 0.09 0.52 -0.43 -0.55 8.47 8.10 1bt3A1 GLN 84 HA 0.26 0.04 0.48 -0.75 4.36 4.39 1bt3A1 GLN 84 HB2 0.07 0.22 0.06 -0.04 2.15 2.46 1bt3A1 GLN 84 HB3 0.30 -0.12 -0.01 -0.04 2.02 2.16 1bt3A1 GLN 84 HG2 0.12 0.11 -0.15 -0.04 2.40 2.45 1bt3A1 GLN 84 HG3 0.09 -0.01 -0.07 -0.04 2.39 2.36 1bt3A1 GLN 84 HE21 0.29 -0.10 0.04 -0.04 6.97 7.16 1bt3A1 GLN 84 HE22 0.18 0.49 0.18 -0.04 7.69 8.49 1bt3A1 ALA 85 H 0.04 0.21 -0.38 -0.55 8.40 7.72 1bt3A1 ALA 85 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1bt3A1 ALA 85 HB3 0.01 0.06 -0.09 -0.04 1.41 1.35 1bt3A1 LEU 86 H 0.15 0.37 -0.45 -0.55 8.37 7.90 1bt3A1 LEU 86 HA 0.14 0.03 0.56 -0.75 4.35 4.33 1bt3A1 LEU 86 HB2 0.13 0.24 0.02 -0.04 1.64 1.98 1bt3A1 LEU 86 HB3 0.09 -0.04 0.02 -0.04 1.64 1.67 1bt3A1 LEU 86 HG 0.15 0.34 0.08 -0.04 1.64 2.17 1bt3A1 LEU 86 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1bt3A1 LEU 86 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.93 1bt3A1 VAL 87 H 0.21 0.35 -0.23 -0.55 8.24 8.02 1bt3A1 VAL 87 HA 0.20 0.08 0.46 -0.75 4.13 4.11 1bt3A1 VAL 87 HB 0.18 0.10 0.13 -0.04 2.12 2.48 1bt3A1 VAL 87 HG13 0.17 -0.02 -0.07 -0.04 0.97 1.01 1bt3A1 VAL 87 HG23 0.30 0.04 0.13 -0.04 0.95 1.38 1bt3A1 HIS 88 H 0.22 0.31 -0.24 -0.55 8.41 8.15 1bt3A1 HIS 88 HA 0.08 -0.01 0.32 -0.75 4.63 4.27 1bt3A1 HIS 88 HB2 0.16 0.00 0.06 -0.04 3.26 3.44 1bt3A1 HIS 88 HB3 0.01 0.16 0.05 -0.04 3.20 3.37 1bt3A1 HIS 88 HD2 0.48 -0.02 -0.05 -0.04 6.97 7.33 1bt3A1 HIS 88 HE1 -0.03 -0.08 -0.01 -0.04 7.75 7.58 1bt3A1 CYS 89 H 0.16 0.26 -0.33 -0.55 8.50 8.04 1bt3A1 CYS 89 HA 0.12 -0.02 0.33 -0.75 4.58 4.25 1bt3A1 CYS 89 HB2 0.20 0.27 0.25 -0.04 2.97 3.65 1bt3A1 CYS 89 HB3 0.12 0.16 0.26 -0.04 2.97 3.46 1bt3A1 ALA 90 H 0.03 0.80 -0.03 -0.55 8.40 8.65 1bt3A1 ALA 90 HA -0.22 -0.10 0.31 -0.75 4.34 3.58 1bt3A1 ALA 90 HB3 -0.29 0.09 0.10 -0.04 1.41 1.28 1bt3A1 TYR 91 H 0.13 0.72 -0.04 -0.55 8.29 8.54 1bt3A1 TYR 91 HA -0.02 0.09 0.67 -0.75 4.56 4.55 1bt3A1 TYR 91 HB2 -0.44 0.11 0.05 -0.04 3.06 2.75 1bt3A1 TYR 91 HB3 -0.89 -0.11 0.06 -0.04 2.98 2.01 1bt3A1 TYR 91 HD2 -0.07 0.10 0.02 -0.04 7.15 7.16 1bt3A1 TYR 91 HE2 -0.10 0.05 0.07 -0.04 6.85 6.82 1bt3A1 CYS 92 H -0.03 0.39 -0.41 -0.55 8.50 7.89 1bt3A1 CYS 92 HA 0.14 0.05 1.14 -0.75 4.58 5.16 1bt3A1 CYS 92 HB2 -0.07 0.19 -0.03 -0.04 2.97 3.02 1bt3A1 CYS 92 HB3 0.11 -0.13 0.06 -0.04 2.97 2.97 1bt3A1 ASN 93 H 0.00 0.65 0.09 -0.55 8.53 8.72 1bt3A1 ASN 93 HA 0.04 0.25 0.96 -0.75 4.76 5.26 1bt3A1 ASN 93 HB2 0.05 0.12 0.02 -0.04 2.88 3.03 1bt3A1 ASN 93 HB3 0.02 -0.09 -0.13 -0.04 2.79 2.54 1bt3A1 ASN 93 HD21 0.11 -0.19 -0.03 -0.04 7.03 6.89 1bt3A1 ASN 93 HD22 0.05 0.39 -0.13 -0.04 7.74 8.00 1bt3A1 GLY 94 H 0.00 0.22 -0.19 -0.55 8.43 7.92 1bt3A1 GLY 94 HA2 -0.00 0.13 0.36 -0.51 4.01 3.98 1bt3A1 GLY 94 HA3 -0.01 0.01 0.43 -0.51 4.01 3.92 1bt3A1 GLY 95 H -0.17 0.55 0.19 -0.55 8.43 8.45 1bt3A1 GLY 95 HA2 -0.22 0.20 0.71 -0.51 4.01 4.19 1bt3A1 GLY 95 HA3 -0.45 -0.01 0.34 -0.51 4.01 3.38 1bt3A1 TYR 96 H -0.07 0.10 -0.01 -0.55 8.29 7.76 1bt3A1 TYR 96 HA -0.06 0.21 0.92 -0.75 4.56 4.87 1bt3A1 TYR 96 HB2 -0.14 -0.03 0.01 -0.04 3.06 2.86 1bt3A1 TYR 96 HB3 -0.09 0.06 -0.03 -0.04 2.98 2.88 1bt3A1 TYR 96 HD2 -0.35 0.06 -0.13 -0.04 7.15 6.69 1bt3A1 TYR 96 HE2 -0.56 0.02 -0.12 -0.04 6.85 6.14 1bt3A1 ASP 97 H 0.12 0.22 0.14 -0.55 8.40 8.34 1bt3A1 ASP 97 HA 0.08 0.15 0.73 -0.75 4.63 4.83 1bt3A1 ASP 97 HB2 0.05 -0.05 -0.02 -0.04 2.71 2.65 1bt3A1 ASP 97 HB3 0.06 0.06 -0.08 -0.04 2.70 2.70 1bt3A1 GLN 98 H 0.10 0.94 0.21 -0.55 8.47 9.18 1bt3A1 GLN 98 HA 0.08 0.03 0.37 -0.75 4.36 4.09 1bt3A1 GLN 98 HB2 0.23 0.05 0.20 -0.04 2.15 2.58 1bt3A1 GLN 98 HB3 0.18 -0.15 0.07 -0.04 2.02 2.07 1bt3A1 GLN 98 HG2 0.08 -0.05 -0.17 -0.04 2.40 2.22 1bt3A1 GLN 98 HG3 0.08 0.35 -0.30 -0.04 2.39 2.48 1bt3A1 GLN 98 HE21 -0.23 0.13 0.04 -0.04 6.97 6.87 1bt3A1 GLN 98 HE22 0.05 0.34 -0.05 -0.04 7.69 7.99 1bt3A1 VAL 99 H 0.05 0.19 0.11 -0.55 8.24 8.04 1bt3A1 VAL 99 HA 0.01 0.09 0.26 -0.75 4.13 3.73 1bt3A1 VAL 99 HB 0.03 -0.08 0.08 -0.04 2.12 2.11 1bt3A1 VAL 99 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1bt3A1 VAL 99 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 1bt3A1 ASN 100 H 0.10 0.00 -0.24 -0.55 8.53 7.84 1bt3A1 ASN 100 HA -0.19 0.27 1.04 -0.75 4.76 5.12 1bt3A1 ASN 100 HB2 -0.36 -0.04 0.00 -0.04 2.88 2.45 1bt3A1 ASN 100 HB3 -0.66 0.00 0.11 -0.04 2.79 2.20 1bt3A1 ASN 100 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.89 1bt3A1 ASN 100 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 1bt3A1 PHE 101 H 0.14 0.37 -0.25 -0.55 8.34 8.04 1bt3A1 PHE 101 HA -0.00 0.19 0.87 -0.75 4.62 4.92 1bt3A1 PHE 101 HB2 -0.01 -0.02 0.25 -0.04 3.15 3.33 1bt3A1 PHE 101 HB3 -0.01 0.01 0.16 -0.04 3.06 3.19 1bt3A1 PHE 101 HD2 -0.02 -0.05 -0.04 -0.04 7.28 7.13 1bt3A1 PHE 101 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 1bt3A1 PHE 101 HZ -0.01 0.03 -0.12 -0.04 7.32 7.18 1bt3A1 PRO 102 HA 0.04 0.09 0.25 -0.51 4.44 4.31 1bt3A1 PRO 102 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 1bt3A1 PRO 102 HB3 0.00 0.05 0.02 -0.04 2.02 2.05 1bt3A1 PRO 102 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.96 1bt3A1 PRO 102 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1bt3A1 PRO 102 HD2 -0.06 0.16 0.08 -0.04 3.68 3.83 1bt3A1 PRO 102 HD3 -0.06 0.17 -0.26 -0.04 3.65 3.46 1bt3A1 ASP 103 H 0.09 -0.04 -0.72 -0.55 8.40 7.18 1bt3A1 ASP 103 HA 0.04 0.11 0.50 -0.75 4.63 4.52 1bt3A1 ASP 103 HB2 0.05 0.02 -0.02 -0.04 2.71 2.72 1bt3A1 ASP 103 HB3 0.05 -0.02 0.02 -0.04 2.70 2.70 1bt3A1 GLN 104 H 0.12 0.36 -0.01 -0.55 8.47 8.40 1bt3A1 GLN 104 HA 0.06 0.11 0.84 -0.75 4.36 4.61 1bt3A1 GLN 104 HB2 0.06 -0.14 0.14 -0.04 2.15 2.16 1bt3A1 GLN 104 HB3 0.04 0.23 0.04 -0.04 2.02 2.29 1bt3A1 GLN 104 HG2 0.09 -0.17 -0.00 -0.04 2.40 2.27 1bt3A1 GLN 104 HG3 -0.06 0.11 -0.26 -0.04 2.39 2.14 1bt3A1 GLN 104 HE21 0.02 -0.03 -0.09 -0.04 6.97 6.84 1bt3A1 GLN 104 HE22 0.04 -0.04 -0.07 -0.04 7.69 7.59 1bt3A1 GLU 105 H 0.07 0.10 0.18 -0.55 8.60 8.41 1bt3A1 GLU 105 HA 0.08 0.16 0.68 -0.75 4.29 4.45 1bt3A1 GLU 105 HB2 0.05 0.02 0.12 -0.04 2.09 2.24 1bt3A1 GLU 105 HB3 0.05 0.02 0.09 -0.04 1.99 2.10 1bt3A1 GLU 105 HG2 0.08 -0.04 -0.02 -0.04 2.34 2.32 1bt3A1 GLU 105 HG3 0.10 -0.02 -0.70 -0.04 2.34 1.68 1bt3A1 ILE 106 H 0.11 0.57 0.15 -0.55 8.25 8.53 1bt3A1 ILE 106 HA 0.24 0.10 0.67 -0.75 4.18 4.43 1bt3A1 ILE 106 HB 0.13 -0.02 0.09 -0.04 1.89 2.05 1bt3A1 ILE 106 HG12 0.12 -0.03 -0.12 -0.04 1.49 1.42 1bt3A1 ILE 106 HG13 0.10 -0.02 -0.51 -0.04 1.21 0.73 1bt3A1 ILE 106 HG23 0.24 -0.00 -0.18 -0.04 0.93 0.95 1bt3A1 ILE 106 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.75 1bt3A1 GLN 107 H 0.30 0.26 0.01 -0.55 8.47 8.49 1bt3A1 GLN 107 HA 0.06 0.22 0.89 -0.75 4.36 4.77 1bt3A1 GLN 107 HB2 0.05 0.03 -0.03 -0.04 2.15 2.16 1bt3A1 GLN 107 HB3 -0.09 -0.06 0.14 -0.04 2.02 1.97 1bt3A1 GLN 107 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 1bt3A1 GLN 107 HG3 -0.05 0.14 -0.20 -0.04 2.39 2.24 1bt3A1 GLN 107 HE21 0.13 0.31 0.10 -0.04 6.97 7.46 1bt3A1 GLN 107 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 1bt3A1 VAL 108 H -0.07 0.42 0.19 -0.55 8.24 8.24 1bt3A1 VAL 108 HA -0.04 0.10 0.61 -0.75 4.13 4.04 1bt3A1 VAL 108 HB -0.62 0.23 0.07 -0.04 2.12 1.76 1bt3A1 VAL 108 HG13 -1.02 -0.03 -0.24 -0.04 0.97 -0.36 1bt3A1 VAL 108 HG23 -0.37 -0.01 -0.10 -0.04 0.95 0.43 1bt3A1 HIS 109 H 0.10 0.08 -0.02 -0.55 8.41 8.02 1bt3A1 HIS 109 HA 0.22 0.10 0.64 -0.75 4.63 4.84 1bt3A1 HIS 109 HB2 0.16 0.06 0.02 -0.04 3.26 3.46 1bt3A1 HIS 109 HB3 0.19 -0.04 0.12 -0.04 3.20 3.43 1bt3A1 HIS 109 HD2 0.01 0.01 0.13 -0.04 6.97 7.08 1bt3A1 HIS 109 HE1 0.34 0.02 -0.05 -0.04 7.75 8.02 1bt3A1 ASN 110 H 0.04 0.13 0.14 -0.55 8.53 8.30 1bt3A1 ASN 110 HA -0.09 -0.05 0.22 -0.75 4.76 4.09 1bt3A1 ASN 110 HB2 -0.02 0.09 -0.02 -0.04 2.88 2.89 1bt3A1 ASN 110 HB3 -0.05 -0.00 0.03 -0.04 2.79 2.73 1bt3A1 ASN 110 HD21 0.08 0.05 -0.07 -0.04 7.03 7.05 1bt3A1 ASN 110 HD22 0.05 0.04 -0.16 -0.04 7.74 7.62 1bt3A1 SER 111 H -0.00 0.20 -0.07 -0.55 8.46 8.05 1bt3A1 SER 111 HA -0.06 0.20 0.55 -0.75 4.49 4.43 1bt3A1 SER 111 HB2 -0.10 0.03 0.07 -0.04 3.95 3.91 1bt3A1 SER 111 HB3 -0.28 0.15 -0.44 -0.04 3.93 3.32 1bt3A1 TRP 112 H 0.20 0.48 0.08 -0.55 7.97 8.18 1bt3A1 TRP 112 HA 0.11 0.40 0.33 -0.75 4.62 4.71 1bt3A1 TRP 112 HB2 -0.29 -0.09 0.03 -0.04 3.23 2.84 1bt3A1 TRP 112 HB3 -0.15 0.18 -0.28 -0.04 3.23 2.94 1bt3A1 TRP 112 HD1 0.29 -0.07 -0.06 -0.04 7.22 7.34 1bt3A1 TRP 112 HE1 0.28 0.32 0.14 -0.04 10.20 10.90 1bt3A1 TRP 112 HE3 -2.26 0.05 -0.06 -0.04 7.59 5.28 1bt3A1 TRP 112 HZ2 0.08 0.21 -0.17 -0.04 7.44 7.52 1bt3A1 TRP 112 HZ3 -0.60 -0.07 0.01 -0.04 7.13 6.44 1bt3A1 TRP 112 HH2 -0.02 -0.08 -0.07 -0.04 7.19 6.98 1bt3A1 LEU 113 H 0.57 0.08 -0.52 -0.55 8.37 7.95 1bt3A1 LEU 113 HA 0.46 0.07 0.56 -0.75 4.35 4.69 1bt3A1 LEU 113 HB2 0.40 0.02 0.06 -0.04 1.64 2.07 1bt3A1 LEU 113 HB3 0.31 0.05 0.02 -0.04 1.64 1.98 1bt3A1 LEU 113 HG 0.61 -0.02 -0.00 -0.04 1.64 2.18 1bt3A1 LEU 113 HD13 0.46 -0.01 -0.01 -0.04 0.93 1.34 1bt3A1 LEU 113 HD23 0.56 0.01 -0.04 -0.04 0.89 1.37 1bt3A1 PHE 114 H 0.33 0.31 -0.15 -0.55 8.34 8.28 1bt3A1 PHE 114 HA 0.08 0.04 0.30 -0.75 4.62 4.29 1bt3A1 PHE 114 HB2 -0.10 -0.07 0.24 -0.04 3.15 3.18 1bt3A1 PHE 114 HB3 -0.22 0.10 0.23 -0.04 3.06 3.13 1bt3A1 PHE 114 HD2 -0.77 -0.01 -0.02 -0.04 7.28 6.44 1bt3A1 PHE 114 HE2 -0.89 0.01 -0.06 -0.04 7.38 6.40 1bt3A1 PHE 114 HZ -1.30 0.03 -0.04 -0.04 7.32 5.96 1bt3A1 PHE 115 H 0.19 0.21 -0.07 -0.55 8.34 8.12 1bt3A1 PHE 115 HA -0.25 0.02 0.38 -0.75 4.62 4.01 1bt3A1 PHE 115 HB2 -0.65 0.08 0.12 -0.04 3.15 2.66 1bt3A1 PHE 115 HB3 -1.36 0.01 -0.04 -0.04 3.06 1.64 1bt3A1 PHE 115 HD2 -0.24 0.04 0.02 -0.04 7.28 7.06 1bt3A1 PHE 115 HE2 -0.57 0.16 -0.11 -0.04 7.38 6.82 1bt3A1 PHE 115 HZ -0.61 -0.05 -0.06 -0.04 7.32 6.56 1bt3A1 PRO 116 HA 0.33 0.07 0.43 -0.51 4.44 4.76 1bt3A1 PRO 116 HB2 0.40 0.05 0.04 -0.04 2.28 2.74 1bt3A1 PRO 116 HB3 0.23 0.02 0.05 -0.04 2.02 2.29 1bt3A1 PRO 116 HG2 -0.01 0.08 0.05 -0.04 2.03 2.11 1bt3A1 PRO 116 HG3 0.16 0.01 0.00 -0.04 2.03 2.16 1bt3A1 PRO 116 HD2 0.30 0.20 -0.25 -0.04 3.68 3.90 1bt3A1 PRO 116 HD3 0.14 0.03 0.05 -0.04 3.65 3.83 1bt3A1 PHE 117 H 0.27 0.68 -0.07 -0.55 8.34 8.67 1bt3A1 PHE 117 HA -0.62 -0.02 0.27 -0.75 4.62 3.49 1bt3A1 PHE 117 HB2 -0.66 0.01 0.05 -0.04 3.15 2.51 1bt3A1 PHE 117 HB3 -0.39 0.13 0.08 -0.04 3.06 2.84 1bt3A1 PHE 117 HD2 -1.56 0.00 -0.10 -0.04 7.28 5.58 1bt3A1 PHE 117 HE2 -1.13 0.01 -0.10 -0.04 7.38 6.11 1bt3A1 PHE 117 HZ -0.54 0.02 -0.19 -0.04 7.32 6.56 1bt3A1 HIS 118 H 0.00 0.55 -0.16 -0.55 8.41 8.26 1bt3A1 HIS 118 HA -0.22 -0.02 0.35 -0.75 4.63 3.98 1bt3A1 HIS 118 HB2 -0.24 0.13 0.10 -0.04 3.26 3.20 1bt3A1 HIS 118 HB3 -0.09 -0.06 0.05 -0.04 3.20 3.06 1bt3A1 HIS 118 HD2 -0.29 -0.02 -0.03 -0.04 6.97 6.59 1bt3A1 HIS 118 HE1 -0.31 -0.07 -0.07 -0.04 7.75 7.26 1bt3A1 ARG 119 H 0.11 0.46 -0.29 -0.55 8.46 8.19 1bt3A1 ARG 119 HA 0.11 -0.01 0.45 -0.75 4.34 4.14 1bt3A1 ARG 119 HB2 0.37 -0.01 0.10 -0.04 1.90 2.32 1bt3A1 ARG 119 HB3 0.15 0.10 0.22 -0.04 1.80 2.24 1bt3A1 ARG 119 HG2 -0.35 -0.01 -0.22 -0.04 1.67 1.05 1bt3A1 ARG 119 HG3 0.08 -0.08 -0.01 -0.04 1.67 1.62 1bt3A1 ARG 119 HD2 0.24 -0.00 -0.02 -0.04 3.22 3.40 1bt3A1 ARG 119 HD3 -0.24 0.07 -0.02 -0.04 3.22 2.99 1bt3A1 TRP 120 H 0.07 0.72 -0.03 -0.55 7.97 8.18 1bt3A1 TRP 120 HA -0.30 0.03 0.43 -0.75 4.62 4.02 1bt3A1 TRP 120 HB2 -0.24 0.17 0.07 -0.04 3.23 3.18 1bt3A1 TRP 120 HB3 -0.57 -0.06 -0.13 -0.04 3.23 2.43 1bt3A1 TRP 120 HD1 0.28 0.01 -0.27 -0.04 7.22 7.21 1bt3A1 TRP 120 HE1 0.05 0.10 -0.39 -0.04 10.20 9.93 1bt3A1 TRP 120 HE3 -0.79 -0.03 -0.03 -0.04 7.59 6.69 1bt3A1 TRP 120 HZ2 -0.00 -0.01 -0.10 -0.04 7.44 7.30 1bt3A1 TRP 120 HZ3 -0.73 0.01 -0.10 -0.04 7.13 6.27 1bt3A1 TRP 120 HH2 0.09 -0.00 -0.12 -0.04 7.19 7.12 1bt3A1 TYR 121 H -0.21 0.54 -0.18 -0.55 8.29 7.89 1bt3A1 TYR 121 HA -0.40 0.01 0.40 -0.75 4.56 3.81 1bt3A1 TYR 121 HB2 -0.75 0.09 0.03 -0.04 3.06 2.40 1bt3A1 TYR 121 HB3 -0.25 0.11 0.16 -0.04 2.98 2.97 1bt3A1 TYR 121 HD2 0.13 -0.02 0.01 -0.04 7.15 7.23 1bt3A1 TYR 121 HE2 0.23 0.03 0.01 -0.04 6.85 7.08 1bt3A1 LEU 122 H 0.02 0.67 -0.06 -0.55 8.37 8.45 1bt3A1 LEU 122 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 1bt3A1 LEU 122 HB2 -0.01 0.09 0.02 -0.04 1.64 1.71 1bt3A1 LEU 122 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1bt3A1 LEU 122 HG 0.03 0.37 0.07 -0.04 1.64 2.08 1bt3A1 LEU 122 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 1bt3A1 LEU 122 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.69 1bt3A1 TYR 123 H 0.04 0.47 -0.35 -0.55 8.29 7.90 1bt3A1 TYR 123 HA -0.20 0.02 0.42 -0.75 4.56 4.04 1bt3A1 TYR 123 HB2 -0.20 0.05 0.11 -0.04 3.06 2.98 1bt3A1 TYR 123 HB3 -0.27 0.11 0.21 -0.04 2.98 2.98 1bt3A1 TYR 123 HD2 -0.84 0.01 -0.08 -0.04 7.15 6.21 1bt3A1 TYR 123 HE2 -0.24 0.15 0.02 -0.04 6.85 6.75 1bt3A1 PHE 124 H 0.08 0.53 -0.13 -0.55 8.34 8.27 1bt3A1 PHE 124 HA -0.09 0.00 0.55 -0.75 4.62 4.33 1bt3A1 PHE 124 HB2 0.06 0.13 0.11 -0.04 3.15 3.41 1bt3A1 PHE 124 HB3 0.09 0.02 0.05 -0.04 3.06 3.17 1bt3A1 PHE 124 HD2 -0.16 -0.01 0.00 -0.04 7.28 7.07 1bt3A1 PHE 124 HE2 -0.21 -0.04 -0.10 -0.04 7.38 6.98 1bt3A1 PHE 124 HZ -1.18 -0.03 -0.15 -0.04 7.32 5.91 1bt3A1 TYR 125 H 0.23 0.45 -0.15 -0.55 8.29 8.27 1bt3A1 TYR 125 HA 0.00 0.05 0.43 -0.75 4.56 4.30 1bt3A1 TYR 125 HB2 -0.08 0.17 0.14 -0.04 3.06 3.25 1bt3A1 TYR 125 HB3 -0.07 0.01 0.18 -0.04 2.98 3.06 1bt3A1 TYR 125 HD2 -0.16 0.02 -0.05 -0.04 7.15 6.92 1bt3A1 TYR 125 HE2 -0.40 0.01 -0.03 -0.04 6.85 6.39 1bt3A1 GLU 126 H 0.09 0.78 -0.07 -0.55 8.60 8.86 1bt3A1 GLU 126 HA 0.13 -0.06 0.25 -0.75 4.29 3.86 1bt3A1 GLU 126 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.13 1bt3A1 GLU 126 HB3 -0.12 0.19 0.16 -0.04 1.99 2.18 1bt3A1 GLU 126 HG2 -0.02 0.11 -0.19 -0.04 2.34 2.20 1bt3A1 GLU 126 HG3 -0.01 -0.18 -0.03 -0.04 2.34 2.09 1bt3A1 ARG 127 H -0.09 0.39 -0.31 -0.55 8.46 7.89 1bt3A1 ARG 127 HA -0.04 0.08 0.46 -0.75 4.34 4.08 1bt3A1 ARG 127 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 1bt3A1 ARG 127 HB3 -0.04 -0.08 0.09 -0.04 1.80 1.73 1bt3A1 ARG 127 HG2 -0.41 0.01 0.08 -0.04 1.67 1.31 1bt3A1 ARG 127 HG3 -0.50 0.58 0.26 -0.04 1.67 1.97 1bt3A1 ARG 127 HD2 -1.07 -0.03 -0.07 -0.04 3.22 2.01 1bt3A1 ARG 127 HD3 -0.00 -0.18 0.03 -0.04 3.22 3.03 1bt3A1 ILE 128 H -0.01 0.66 -0.11 -0.55 8.25 8.24 1bt3A1 ILE 128 HA -0.02 -0.04 0.51 -0.75 4.18 3.88 1bt3A1 ILE 128 HB -0.16 0.14 0.24 -0.04 1.89 2.06 1bt3A1 ILE 128 HG12 0.03 -0.10 0.00 -0.04 1.49 1.38 1bt3A1 ILE 128 HG13 0.07 0.20 0.09 -0.04 1.21 1.53 1bt3A1 ILE 128 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 1bt3A1 ILE 128 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1bt3A1 LEU 129 H -0.15 0.57 -0.08 -0.55 8.37 8.16 1bt3A1 LEU 129 HA -0.21 0.02 0.31 -0.75 4.35 3.72 1bt3A1 LEU 129 HB2 -0.02 0.15 0.02 -0.04 1.64 1.75 1bt3A1 LEU 129 HB3 -0.42 -0.09 -0.09 -0.04 1.64 1.00 1bt3A1 LEU 129 HG -0.39 0.20 -0.01 -0.04 1.64 1.39 1bt3A1 LEU 129 HD13 0.29 -0.03 -0.11 -0.04 0.93 1.03 1bt3A1 LEU 129 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.47 1bt3A1 GLY 130 H -0.00 0.57 -0.20 -0.55 8.43 8.24 1bt3A1 GLY 130 HA2 -0.06 -0.06 0.52 -0.51 4.01 3.90 1bt3A1 GLY 130 HA3 0.06 0.15 0.32 -0.51 4.01 4.03 1bt3A1 LYS 131 H -0.04 0.53 -0.26 -0.55 8.42 8.10 1bt3A1 LYS 131 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 1bt3A1 LYS 131 HB2 -0.00 0.06 0.15 -0.04 1.87 2.05 1bt3A1 LYS 131 HB3 -0.02 0.15 0.21 -0.04 1.79 2.08 1bt3A1 LYS 131 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.24 1bt3A1 LYS 131 HG3 0.01 -0.08 0.01 -0.04 1.46 1.36 1bt3A1 LYS 131 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1bt3A1 LYS 131 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1bt3A1 LYS 131 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1bt3A1 LYS 131 HE3 0.03 -0.03 -0.15 -0.04 2.99 2.80 1bt3A1 LEU 132 H -0.07 0.54 0.01 -0.55 8.37 8.29 1bt3A1 LEU 132 HA -0.04 0.01 0.39 -0.75 4.35 3.95 1bt3A1 LEU 132 HB2 -0.11 0.07 0.12 -0.04 1.64 1.68 1bt3A1 LEU 132 HB3 -0.07 -0.07 0.00 -0.04 1.64 1.46 1bt3A1 LEU 132 HG -0.07 0.19 0.07 -0.04 1.64 1.78 1bt3A1 LEU 132 HD13 -0.09 -0.03 -0.22 -0.04 0.93 0.55 1bt3A1 LEU 132 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1bt3A1 ILE 133 H -0.12 0.38 -0.23 -0.55 8.25 7.73 1bt3A1 ILE 133 HA -0.06 0.10 0.59 -0.75 4.18 4.05 1bt3A1 ILE 133 HB -0.07 -0.07 0.10 -0.04 1.89 1.81 1bt3A1 ILE 133 HG12 -0.20 0.33 0.15 -0.04 1.49 1.73 1bt3A1 ILE 133 HG13 -0.07 -0.08 -0.16 -0.04 1.21 0.86 1bt3A1 ILE 133 HG23 -0.15 0.00 0.02 -0.04 0.93 0.77 1bt3A1 ILE 133 HD13 -0.27 -0.04 -0.00 -0.04 0.88 0.53 1bt3A1 GLY 134 H -0.04 0.42 -0.45 -0.55 8.43 7.82 1bt3A1 GLY 134 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1bt3A1 GLY 134 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.94 1bt3A1 ASP 135 H -0.01 0.70 -0.01 -0.55 8.40 8.54 1bt3A1 ASP 135 HA 0.03 0.20 0.91 -0.75 4.63 5.01 1bt3A1 ASP 135 HB2 0.03 0.11 -0.16 -0.04 2.71 2.65 1bt3A1 ASP 135 HB3 0.08 -0.01 0.16 -0.04 2.70 2.89 1bt3A1 PRO 136 HA 0.03 0.11 0.34 -0.51 4.44 4.41 1bt3A1 PRO 136 HB2 0.02 0.00 -0.06 -0.04 2.28 2.21 1bt3A1 PRO 136 HB3 0.02 0.02 0.07 -0.04 2.02 2.10 1bt3A1 PRO 136 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 1bt3A1 PRO 136 HG3 0.02 0.05 -0.03 -0.04 2.03 2.02 1bt3A1 PRO 136 HD2 0.02 0.06 0.12 -0.04 3.68 3.84 1bt3A1 PRO 136 HD3 0.02 0.33 -0.14 -0.04 3.65 3.82 1bt3A1 SER 137 H 0.05 0.00 -0.46 -0.55 8.46 7.50 1bt3A1 SER 137 HA 0.01 0.34 0.83 -0.75 4.49 4.92 1bt3A1 SER 137 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 1bt3A1 SER 137 HB3 0.01 -0.02 -0.11 -0.04 3.93 3.77 1bt3A1 PHE 138 H 0.17 0.35 -0.16 -0.55 8.34 8.15 1bt3A1 PHE 138 HA -0.03 -0.05 0.42 -0.75 4.62 4.20 1bt3A1 PHE 138 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.16 1bt3A1 PHE 138 HB3 -0.03 0.08 0.11 -0.04 3.06 3.19 1bt3A1 PHE 138 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 1bt3A1 PHE 138 HE2 0.04 -0.07 -0.16 -0.04 7.38 7.15 1bt3A1 PHE 138 HZ 0.06 -0.07 -0.04 -0.04 7.32 7.22 1bt3A1 GLY 139 H -0.81 0.13 0.19 -0.55 8.43 7.40 1bt3A1 GLY 139 HA2 -0.33 0.19 0.83 -0.51 4.01 4.20 1bt3A1 GLY 139 HA3 -0.34 0.11 -0.02 -0.51 4.01 3.25 1bt3A1 LEU 140 H -0.26 0.15 0.03 -0.55 8.37 7.75 1bt3A1 LEU 140 HA -0.23 0.07 0.46 -0.75 4.35 3.90 1bt3A1 LEU 140 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 1bt3A1 LEU 140 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1bt3A1 LEU 140 HG 0.14 0.11 -0.19 -0.04 1.64 1.66 1bt3A1 LEU 140 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1bt3A1 LEU 140 HD23 0.20 -0.02 -0.01 -0.04 0.89 1.02 1bt3A1 PRO 141 HA -0.08 0.22 0.58 -0.51 4.44 4.65 1bt3A1 PRO 141 HB2 -0.06 -0.09 -0.00 -0.04 2.28 2.08 1bt3A1 PRO 141 HB3 -0.10 -0.00 0.04 -0.04 2.02 1.92 1bt3A1 PRO 141 HG2 -0.84 -0.05 0.07 -0.04 2.03 1.17 1bt3A1 PRO 141 HG3 -0.44 0.10 0.09 -0.04 2.03 1.74 1bt3A1 PRO 141 HD2 -0.84 0.01 0.19 -0.04 3.68 3.01 1bt3A1 PRO 141 HD3 -0.72 0.23 0.32 -0.04 3.65 3.44 1bt3A1 PHE 142 H -0.03 0.51 0.21 -0.55 8.34 8.47 1bt3A1 PHE 142 HA 0.13 0.30 1.03 -0.75 4.62 5.33 1bt3A1 PHE 142 HB2 -0.01 -0.02 -0.26 -0.04 3.15 2.83 1bt3A1 PHE 142 HB3 0.20 0.11 -0.27 -0.04 3.06 3.06 1bt3A1 PHE 142 HD2 0.03 0.06 -0.45 -0.04 7.28 6.87 1bt3A1 PHE 142 HE2 0.07 0.02 -0.06 -0.04 7.38 7.37 1bt3A1 PHE 142 HZ 0.07 0.09 -0.09 -0.04 7.32 7.35 1bt3A1 TRP 143 H 0.36 0.79 0.14 -0.55 7.97 8.71 1bt3A1 TRP 143 HA 0.00 -0.01 0.73 -0.75 4.62 4.59 1bt3A1 TRP 143 HB2 0.12 -0.03 -0.05 -0.04 3.23 3.23 1bt3A1 TRP 143 HB3 0.17 0.05 -0.06 -0.04 3.23 3.34 1bt3A1 TRP 143 HD1 0.04 -0.11 -0.08 -0.04 7.22 7.03 1bt3A1 TRP 143 HE1 0.09 0.32 0.03 -0.04 10.20 10.61 1bt3A1 TRP 143 HE3 0.23 -0.03 0.00 -0.04 7.59 7.75 1bt3A1 TRP 143 HZ2 -0.09 0.01 -0.23 -0.04 7.44 7.09 1bt3A1 TRP 143 HZ3 0.05 0.02 -0.04 -0.04 7.13 7.12 1bt3A1 TRP 143 HH2 0.21 0.06 -0.06 -0.04 7.19 7.35 1bt3A1 ASN 144 H 0.19 0.14 0.14 -0.55 8.53 8.45 1bt3A1 ASN 144 HA -0.06 0.11 0.44 -0.75 4.76 4.50 1bt3A1 ASN 144 HB2 -0.03 0.02 0.09 -0.04 2.88 2.93 1bt3A1 ASN 144 HB3 0.07 -0.03 0.19 -0.04 2.79 2.98 1bt3A1 ASN 144 HD21 0.20 0.12 -0.09 -0.04 7.03 7.21 1bt3A1 ASN 144 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.70 1bt3A1 TRP 145 H -1.01 0.59 -0.14 -0.55 7.97 6.86 1bt3A1 TRP 145 HA -0.10 0.17 -0.03 -0.75 4.62 3.90 1bt3A1 TRP 145 HB2 -0.45 -0.02 -0.02 -0.04 3.23 2.70 1bt3A1 TRP 145 HB3 -0.81 0.07 -0.05 -0.04 3.23 2.41 1bt3A1 TRP 145 HD1 -2.85 -0.04 -0.02 -0.04 7.22 4.27 1bt3A1 TRP 145 HE1 0.01 -0.06 0.08 -0.04 10.20 10.19 1bt3A1 TRP 145 HE3 -0.22 0.02 -0.60 -0.04 7.59 6.74 1bt3A1 TRP 145 HZ2 -0.12 0.01 -0.10 -0.04 7.44 7.19 1bt3A1 TRP 145 HZ3 -0.20 -0.01 -0.12 -0.04 7.13 6.76 1bt3A1 TRP 145 HH2 -0.11 -0.01 -0.12 -0.04 7.19 6.90 1bt3A1 ASP 146 H -0.06 0.05 -0.53 -0.55 8.40 7.31 1bt3A1 ASP 146 HA 0.22 0.18 0.66 -0.75 4.63 4.94 1bt3A1 ASP 146 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 1bt3A1 ASP 146 HB3 0.15 0.02 -0.04 -0.04 2.70 2.79 1bt3A1 ASN 147 H 0.09 0.42 -0.19 -0.55 8.53 8.30 1bt3A1 ASN 147 HA 0.14 0.20 0.81 -0.75 4.76 5.16 1bt3A1 ASN 147 HB2 0.13 0.05 0.01 -0.04 2.88 3.03 1bt3A1 ASN 147 HB3 -0.02 0.02 0.13 -0.04 2.79 2.88 1bt3A1 ASN 147 HD21 0.09 -0.07 0.05 -0.04 7.03 7.06 1bt3A1 ASN 147 HD22 0.11 0.33 0.07 -0.04 7.74 8.21 1bt3A1 PRO 148 HA 0.04 0.12 0.39 -0.51 4.44 4.48 1bt3A1 PRO 148 HB2 0.04 -0.03 0.08 -0.04 2.28 2.34 1bt3A1 PRO 148 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 1bt3A1 PRO 148 HG2 0.06 0.04 0.05 -0.04 2.03 2.14 1bt3A1 PRO 148 HG3 0.07 0.09 0.02 -0.04 2.03 2.17 1bt3A1 PRO 148 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 1bt3A1 PRO 148 HD3 0.12 0.27 0.15 -0.04 3.65 4.15 1bt3A1 GLY 149 H -0.00 0.11 -0.21 -0.55 8.43 7.78 1bt3A1 GLY 149 HA2 0.02 0.11 0.34 -0.51 4.01 3.97 1bt3A1 GLY 149 HA3 0.01 0.01 0.23 -0.51 4.01 3.74 1bt3A1 GLY 150 H -0.16 0.42 -0.49 -0.55 8.43 7.65 1bt3A1 GLY 150 HA2 -0.15 0.11 0.77 -0.51 4.01 4.23 1bt3A1 GLY 150 HA3 -0.23 0.01 0.22 -0.51 4.01 3.50 1bt3A1 MET 151 H 0.03 0.35 -0.25 -0.55 8.47 8.06 1bt3A1 MET 151 HA 0.14 0.05 0.38 -0.75 4.52 4.35 1bt3A1 MET 151 HB2 0.03 0.11 0.21 -0.04 2.15 2.46 1bt3A1 MET 151 HB3 -0.02 -0.04 0.17 -0.04 2.03 2.10 1bt3A1 MET 151 HG2 0.06 0.26 -0.14 -0.04 2.63 2.77 1bt3A1 MET 151 HG3 0.05 0.34 -0.22 -0.04 2.56 2.69 1bt3A1 MET 151 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1bt3A1 VAL 152 H 0.33 0.76 -0.57 -0.55 8.24 8.21 1bt3A1 VAL 152 HA 0.19 0.26 0.57 -0.75 4.13 4.40 1bt3A1 VAL 152 HB 0.09 -0.11 -0.34 -0.04 2.12 1.71 1bt3A1 VAL 152 HG13 0.05 0.05 -0.24 -0.04 0.97 0.79 1bt3A1 VAL 152 HG23 0.09 0.03 -0.35 -0.04 0.95 0.68 1bt3A1 LEU 153 H 0.21 0.29 -0.01 -0.55 8.37 8.32 1bt3A1 LEU 153 HA -0.77 0.06 0.48 -0.75 4.35 3.37 1bt3A1 LEU 153 HB2 0.16 0.15 0.08 -0.04 1.64 1.99 1bt3A1 LEU 153 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.53 1bt3A1 LEU 153 HG -0.38 0.02 -0.06 -0.04 1.64 1.17 1bt3A1 LEU 153 HD13 -0.35 -0.00 0.01 -0.04 0.93 0.55 1bt3A1 LEU 153 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 1bt3A1 PRO 154 HA -0.24 0.05 0.45 -0.51 4.44 4.18 1bt3A1 PRO 154 HB2 -0.82 -0.05 0.09 -0.04 2.28 1.45 1bt3A1 PRO 154 HB3 -0.77 0.02 -0.01 -0.04 2.02 1.22 1bt3A1 PRO 154 HG2 -0.48 0.00 0.05 -0.04 2.03 1.56 1bt3A1 PRO 154 HG3 -0.36 0.01 0.08 -0.04 2.03 1.72 1bt3A1 PRO 154 HD2 -1.26 0.05 0.21 -0.04 3.68 2.64 1bt3A1 PRO 154 HD3 -1.73 0.36 0.26 -0.04 3.65 2.50 1bt3A1 ASP 155 H -0.08 0.20 0.18 -0.55 8.40 8.15 1bt3A1 ASP 155 HA -0.05 0.11 0.34 -0.75 4.63 4.28 1bt3A1 ASP 155 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 1bt3A1 ASP 155 HB3 0.03 0.10 0.13 -0.04 2.70 2.91 1bt3A1 PHE 156 H 0.00 0.11 -0.30 -0.55 8.34 7.60 1bt3A1 PHE 156 HA 0.03 0.08 0.32 -0.75 4.62 4.29 1bt3A1 PHE 156 HB2 0.05 -0.00 0.05 -0.04 3.15 3.21 1bt3A1 PHE 156 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 1bt3A1 PHE 156 HD2 0.07 0.01 -0.22 -0.04 7.28 7.10 1bt3A1 PHE 156 HE2 0.24 0.14 -0.06 -0.04 7.38 7.67 1bt3A1 PHE 156 HZ 0.12 0.01 -0.03 -0.04 7.32 7.37 1bt3A1 LEU 157 H -0.30 0.50 -0.44 -0.55 8.37 7.58 1bt3A1 LEU 157 HA 0.09 0.06 0.52 -0.75 4.35 4.27 1bt3A1 LEU 157 HB2 -0.20 0.14 0.03 -0.04 1.64 1.56 1bt3A1 LEU 157 HB3 -0.06 0.04 0.06 -0.04 1.64 1.63 1bt3A1 LEU 157 HG -0.64 -0.06 -0.03 -0.04 1.64 0.88 1bt3A1 LEU 157 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.68 1bt3A1 LEU 157 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.93 1bt3A1 ASN 158 H -0.00 0.34 -0.23 -0.55 8.53 8.09 1bt3A1 ASN 158 HA 0.18 0.10 0.38 -0.75 4.76 4.67 1bt3A1 ASN 158 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 1bt3A1 ASN 158 HB3 0.03 0.15 0.11 -0.04 2.79 3.05 1bt3A1 ASN 158 HD21 0.04 -0.03 0.04 -0.04 7.03 7.04 1bt3A1 ASN 158 HD22 0.03 0.00 0.02 -0.04 7.74 7.76 1bt3A1 ASP 159 H 0.13 0.23 -0.76 -0.55 8.40 7.46 1bt3A1 ASP 159 HA 0.01 0.03 0.51 -0.75 4.63 4.43 1bt3A1 ASP 159 HB2 0.08 0.03 0.02 -0.04 2.71 2.80 1bt3A1 ASP 159 HB3 0.08 0.06 0.09 -0.04 2.70 2.88 1bt3A1 SER 160 H -0.17 0.19 0.19 -0.55 8.46 8.12 1bt3A1 SER 160 HA -1.43 0.10 0.20 -0.75 4.49 2.61 1bt3A1 SER 160 HB2 -0.44 0.02 0.05 -0.04 3.95 3.54 1bt3A1 SER 160 HB3 -0.53 0.05 0.10 -0.04 3.93 3.50 1bt3A1 THR 161 H -0.12 -0.01 -0.40 -0.55 8.28 7.20 1bt3A1 THR 161 HA -0.10 0.25 0.78 -0.75 4.39 4.58 1bt3A1 THR 161 HB -0.05 0.02 0.14 -0.04 4.32 4.39 1bt3A1 THR 161 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.01 1bt3A1 SER 162 H -0.04 0.48 -0.27 -0.55 8.46 8.10 1bt3A1 SER 162 HA -0.01 0.13 0.57 -0.75 4.49 4.42 1bt3A1 SER 162 HB2 0.04 -0.06 0.04 -0.04 3.95 3.93 1bt3A1 SER 162 HB3 0.08 0.12 0.03 -0.04 3.93 4.12 1bt3A1 SER 163 H -0.03 0.13 0.18 -0.55 8.46 8.19 1bt3A1 SER 163 HA -0.05 0.21 0.67 -0.75 4.49 4.57 1bt3A1 SER 163 HB2 -0.13 0.03 0.10 -0.04 3.95 3.91 1bt3A1 SER 163 HB3 -0.08 0.02 0.14 -0.04 3.93 3.97 1bt3A1 LEU 164 H 0.01 -0.00 -0.16 -0.55 8.37 7.67 1bt3A1 LEU 164 HA -0.04 0.13 0.66 -0.75 4.35 4.35 1bt3A1 LEU 164 HB2 0.12 0.13 0.06 -0.04 1.64 1.91 1bt3A1 LEU 164 HB3 0.07 -0.06 0.13 -0.04 1.64 1.74 1bt3A1 LEU 164 HG -0.05 -0.12 0.02 -0.04 1.64 1.46 1bt3A1 LEU 164 HD13 0.22 0.02 -0.08 -0.04 0.93 1.05 1bt3A1 LEU 164 HD23 -0.45 0.02 -0.20 -0.04 0.89 0.21 1bt3A1 TYR 165 H 0.12 0.14 -0.58 -0.55 8.29 7.43 1bt3A1 TYR 165 HA 0.01 0.33 0.67 -0.75 4.56 4.81 1bt3A1 TYR 165 HB2 -0.00 0.16 -0.11 -0.04 3.06 3.06 1bt3A1 TYR 165 HB3 -0.01 0.10 -0.04 -0.04 2.98 2.98 1bt3A1 TYR 165 HD2 -0.00 0.04 -0.31 -0.04 7.15 6.84 1bt3A1 TYR 165 HE2 -0.00 -0.01 -0.10 -0.04 6.85 6.70 1bt3A1 ASP 166 H -0.79 0.29 0.03 -0.55 8.40 7.38 1bt3A1 ASP 166 HA -0.17 0.13 0.76 -0.75 4.63 4.60 1bt3A1 ASP 166 HB2 -0.04 0.03 -0.23 -0.04 2.71 2.43 1bt3A1 ASP 166 HB3 -0.13 0.01 0.01 -0.04 2.70 2.55 1bt3A1 SER 167 H -0.19 0.21 0.08 -0.55 8.46 8.02 1bt3A1 SER 167 HA -0.27 0.11 0.44 -0.75 4.49 4.02 1bt3A1 SER 167 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1bt3A1 SER 167 HB3 0.14 0.03 0.08 -0.04 3.93 4.14 1bt3A1 ASN 168 H -0.08 0.02 -0.35 -0.55 8.53 7.57 1bt3A1 ASN 168 HA -0.03 0.08 0.54 -0.75 4.76 4.59 1bt3A1 ASN 168 HB2 0.00 -0.02 0.06 -0.04 2.88 2.88 1bt3A1 ASN 168 HB3 0.00 0.14 -0.02 -0.04 2.79 2.87 1bt3A1 ASN 168 HD21 0.04 0.03 -0.03 -0.04 7.03 7.03 1bt3A1 ASN 168 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 1bt3A1 ARG 169 H -0.08 0.58 -0.24 -0.55 8.46 8.16 1bt3A1 ARG 169 HA -0.06 0.34 0.83 -0.75 4.34 4.69 1bt3A1 ARG 169 HB2 -0.13 -0.01 -0.11 -0.04 1.90 1.61 1bt3A1 ARG 169 HB3 -0.11 0.04 -0.07 -0.04 1.80 1.62 1bt3A1 ARG 169 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1bt3A1 ARG 169 HG3 -0.10 -0.09 -0.48 -0.04 1.67 0.96 1bt3A1 ARG 169 HD2 -0.18 0.06 -0.04 -0.04 3.22 3.02 1bt3A1 ARG 169 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.00 1bt3A1 ASN 170 H -0.15 0.58 -0.09 -0.55 8.53 8.32 1bt3A1 ASN 170 HA -0.20 -0.08 0.54 -0.75 4.76 4.27 1bt3A1 ASN 170 HB2 -0.26 0.46 -0.10 -0.04 2.88 2.95 1bt3A1 ASN 170 HB3 -0.49 0.04 0.16 -0.04 2.79 2.46 1bt3A1 ASN 170 HD21 -0.51 -0.13 -0.01 -0.04 7.03 6.34 1bt3A1 ASN 170 HD22 -0.34 0.29 0.04 -0.04 7.74 7.69 1bt3A1 GLN 171 H -0.15 0.18 0.27 -0.55 8.47 8.23 1bt3A1 GLN 171 HA -0.11 0.11 0.35 -0.75 4.36 3.95 1bt3A1 GLN 171 HB2 -0.08 -0.03 0.11 -0.04 2.15 2.11 1bt3A1 GLN 171 HB3 -0.05 -0.02 0.13 -0.04 2.02 2.04 1bt3A1 GLN 171 HG2 -0.07 0.12 0.21 -0.04 2.40 2.62 1bt3A1 GLN 171 HG3 -0.04 -0.04 0.10 -0.04 2.39 2.37 1bt3A1 GLN 171 HE21 -0.07 -0.04 -0.07 -0.04 6.97 6.76 1bt3A1 GLN 171 HE22 -0.09 0.50 -0.11 -0.04 7.69 7.95 1bt3A1 SER 172 H -0.31 0.09 -0.34 -0.55 8.46 7.35 1bt3A1 SER 172 HA -0.10 0.13 0.62 -0.75 4.49 4.39 1bt3A1 SER 172 HB2 -0.39 0.06 -0.01 -0.04 3.95 3.57 1bt3A1 SER 172 HB3 -0.09 0.00 0.14 -0.04 3.93 3.94 1bt3A1 HIS 173 H -0.30 0.43 -0.54 -0.55 8.41 7.46 1bt3A1 HIS 173 HA -0.28 0.17 0.83 -0.75 4.63 4.59 1bt3A1 HIS 173 HB2 -0.95 0.14 0.08 -0.04 3.26 2.50 1bt3A1 HIS 173 HB3 -2.26 -0.04 0.12 -0.04 3.20 0.97 1bt3A1 HIS 173 HD2 -0.23 0.33 -0.24 -0.04 6.97 6.78 1bt3A1 HIS 173 HE1 -0.65 -0.05 -0.02 -0.04 7.75 6.99 1bt3A1 LEU 174 H -0.06 0.12 -0.20 -0.55 8.37 7.69 1bt3A1 LEU 174 HA -0.04 0.14 0.54 -0.75 4.35 4.23 1bt3A1 LEU 174 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1bt3A1 LEU 174 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 1bt3A1 LEU 174 HG -0.08 0.02 0.01 -0.04 1.64 1.54 1bt3A1 LEU 174 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1bt3A1 LEU 174 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 1bt3A1 PRO 175 HA 0.05 0.07 0.37 -0.51 4.44 4.42 1bt3A1 PRO 175 HB2 0.03 -0.00 0.07 -0.04 2.28 2.33 1bt3A1 PRO 175 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1bt3A1 PRO 175 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1bt3A1 PRO 175 HG3 -0.04 0.12 -0.07 -0.04 2.03 2.00 1bt3A1 PRO 175 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1bt3A1 PRO 175 HD3 -0.03 0.13 0.12 -0.04 3.65 3.84 1bt3A1 PRO 176 HA 0.06 0.00 0.26 -0.51 4.44 4.26 1bt3A1 PRO 176 HB2 0.06 0.03 0.06 -0.04 2.28 2.39 1bt3A1 PRO 176 HB3 0.05 -0.04 0.08 -0.04 2.02 2.07 1bt3A1 PRO 176 HG2 0.04 0.01 0.03 -0.04 2.03 2.07 1bt3A1 PRO 176 HG3 0.04 -0.02 0.05 -0.04 2.03 2.06 1bt3A1 PRO 176 HD2 0.04 0.21 -0.20 -0.04 3.68 3.70 1bt3A1 PRO 176 HD3 0.03 0.01 -0.04 -0.04 3.65 3.61 1bt3A1 VAL 177 H 0.11 0.38 -0.18 -0.55 8.24 8.00 1bt3A1 VAL 177 HA 0.13 -0.12 0.35 -0.75 4.13 3.73 1bt3A1 VAL 177 HB 0.16 -0.07 0.05 -0.04 2.12 2.21 1bt3A1 VAL 177 HG13 0.09 0.12 -0.00 -0.04 0.97 1.14 1bt3A1 VAL 177 HG23 0.33 0.06 -0.18 -0.04 0.95 1.12 1bt3A1 VAL 178 H 0.11 -0.03 0.22 -0.55 8.24 7.99 1bt3A1 VAL 178 HA 0.07 0.39 0.69 -0.75 4.13 4.53 1bt3A1 VAL 178 HB 0.05 -0.04 0.18 -0.04 2.12 2.27 1bt3A1 VAL 178 HG13 0.04 -0.06 0.08 -0.04 0.97 1.00 1bt3A1 VAL 178 HG23 -0.01 0.07 0.04 -0.04 0.95 1.00 1bt3A1 VAL 179 H -0.15 0.49 0.11 -0.55 8.24 8.15 1bt3A1 VAL 179 HA -1.32 0.06 0.31 -0.75 4.13 2.43 1bt3A1 VAL 179 HB -0.66 0.04 -0.13 -0.04 2.12 1.32 1bt3A1 VAL 179 HG13 -0.32 -0.03 -0.19 -0.04 0.97 0.39 1bt3A1 VAL 179 HG23 -1.66 0.01 -0.17 -0.04 0.95 -0.91 1bt3A1 ASP 180 H -1.07 0.22 0.09 -0.55 8.40 7.09 1bt3A1 ASP 180 HA -0.18 0.13 0.80 -0.75 4.63 4.63 1bt3A1 ASP 180 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1bt3A1 ASP 180 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 1bt3A1 LEU 181 H -0.22 0.21 0.00 -0.55 8.37 7.81 1bt3A1 LEU 181 HA -0.47 0.13 0.46 -0.75 4.35 3.72 1bt3A1 LEU 181 HB2 -0.18 -0.06 0.06 -0.04 1.64 1.42 1bt3A1 LEU 181 HB3 -0.29 0.03 0.03 -0.04 1.64 1.37 1bt3A1 LEU 181 HG -0.22 0.01 -0.04 -0.04 1.64 1.36 1bt3A1 LEU 181 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.81 1bt3A1 LEU 181 HD23 -0.59 0.03 -0.10 -0.04 0.89 0.19 1bt3A1 GLY 182 H -0.11 -0.03 -0.32 -0.55 8.43 7.42 1bt3A1 GLY 182 HA2 -0.10 0.44 0.85 -0.51 4.01 4.70 1bt3A1 GLY 182 HA3 -0.07 -0.07 0.27 -0.51 4.01 3.63 1bt3A1 TYR 183 H 0.00 0.35 -0.50 -0.55 8.29 7.59 1bt3A1 TYR 183 HA 0.00 -0.11 0.33 -0.75 4.56 4.03 1bt3A1 TYR 183 HB2 -0.03 0.12 0.14 -0.04 3.06 3.25 1bt3A1 TYR 183 HB3 0.01 0.16 0.10 -0.04 2.98 3.22 1bt3A1 TYR 183 HD2 0.16 0.08 -0.07 -0.04 7.15 7.28 1bt3A1 TYR 183 HE2 0.17 0.10 -0.31 -0.04 6.85 6.77 1bt3A1 ASN 184 H -0.29 0.02 0.21 -0.55 8.53 7.92 1bt3A1 ASN 184 HA -0.16 0.26 0.84 -0.75 4.76 4.94 1bt3A1 ASN 184 HB2 -0.11 -0.01 0.17 -0.04 2.88 2.90 1bt3A1 ASN 184 HB3 -0.09 0.13 0.03 -0.04 2.79 2.82 1bt3A1 ASN 184 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 1bt3A1 ASN 184 HD22 -0.06 0.02 -0.00 -0.04 7.74 7.65 1bt3A1 GLY 185 H -1.56 0.03 -0.06 -0.55 8.43 6.30 1bt3A1 GLY 185 HA2 -0.52 0.07 0.22 -0.51 4.01 3.27 1bt3A1 GLY 185 HA3 -0.24 0.21 0.72 -0.51 4.01 4.19 1bt3A1 ALA 186 H -0.52 0.03 0.01 -0.55 8.40 7.37 1bt3A1 ALA 186 HA 0.02 0.15 0.63 -0.75 4.34 4.38 1bt3A1 ALA 186 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.22 1bt3A1 ASP 187 H 0.15 0.20 0.05 -0.55 8.40 8.25 1bt3A1 ASP 187 HA 0.27 0.08 0.79 -0.75 4.63 5.02 1bt3A1 ASP 187 HB2 0.15 -0.03 0.19 -0.04 2.71 2.98 1bt3A1 ASP 187 HB3 0.17 0.09 0.08 -0.04 2.70 3.00 1bt3A1 THR 188 H 0.13 0.18 0.16 -0.55 8.28 8.20 1bt3A1 THR 188 HA 0.05 0.09 0.43 -0.75 4.39 4.21 1bt3A1 THR 188 HB 0.04 -0.08 0.04 -0.04 4.32 4.27 1bt3A1 THR 188 HG23 0.04 0.06 -0.00 -0.04 1.22 1.27 1bt3A1 ASP 189 H 0.04 0.12 0.07 -0.55 8.40 8.07 1bt3A1 ASP 189 HA 0.05 0.26 0.61 -0.75 4.63 4.79 1bt3A1 ASP 189 HB2 0.03 0.02 0.08 -0.04 2.71 2.79 1bt3A1 ASP 189 HB3 0.03 -0.03 0.18 -0.04 2.70 2.83 1bt3A1 VAL 190 H 0.04 0.21 -0.35 -0.55 8.24 7.59 1bt3A1 VAL 190 HA 0.03 0.20 0.90 -0.75 4.13 4.50 1bt3A1 VAL 190 HB 0.02 -0.10 0.07 -0.04 2.12 2.07 1bt3A1 VAL 190 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1bt3A1 VAL 190 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1bt3A1 THR 191 H 0.02 0.09 0.18 -0.55 8.28 8.03 1bt3A1 THR 191 HA 0.03 0.18 0.48 -0.75 4.39 4.33 1bt3A1 THR 191 HB 0.02 -0.33 0.10 -0.04 4.32 4.06 1bt3A1 THR 191 HG23 0.02 -0.01 0.11 -0.04 1.22 1.30 1bt3A1 ASP 192 H 0.03 0.22 0.21 -0.55 8.40 8.32 1bt3A1 ASP 192 HA 0.03 0.17 0.41 -0.75 4.63 4.50 1bt3A1 ASP 192 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 1bt3A1 ASP 192 HB3 0.04 0.09 0.11 -0.04 2.70 2.89 1bt3A1 GLN 193 H 0.02 0.04 -0.20 -0.55 8.47 7.80 1bt3A1 GLN 193 HA 0.02 0.14 0.41 -0.75 4.36 4.18 1bt3A1 GLN 193 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 1bt3A1 GLN 193 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1bt3A1 GLN 193 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 1bt3A1 GLN 193 HG3 0.02 0.00 -0.17 -0.04 2.39 2.20 1bt3A1 GLN 193 HE21 0.02 0.03 0.00 -0.04 6.97 6.97 1bt3A1 GLN 193 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1bt3A1 GLN 194 H 0.02 0.03 -0.27 -0.55 8.47 7.71 1bt3A1 GLN 194 HA 0.01 0.09 0.45 -0.75 4.36 4.16 1bt3A1 GLN 194 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 1bt3A1 GLN 194 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1bt3A1 GLN 194 HG2 0.01 0.00 -0.02 -0.04 2.40 2.36 1bt3A1 GLN 194 HG3 0.01 0.03 -0.23 -0.04 2.39 2.16 1bt3A1 GLN 194 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1bt3A1 GLN 194 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1bt3A1 ARG 195 H 0.02 0.67 -0.12 -0.55 8.46 8.47 1bt3A1 ARG 195 HA -0.00 -0.02 0.40 -0.75 4.34 3.97 1bt3A1 ARG 195 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.86 1bt3A1 ARG 195 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 1bt3A1 ARG 195 HG2 0.00 0.10 -0.10 -0.04 1.67 1.64 1bt3A1 ARG 195 HG3 -0.04 0.06 -0.12 -0.04 1.67 1.53 1bt3A1 ARG 195 HD2 -0.05 0.06 -0.06 -0.04 3.22 3.13 1bt3A1 ARG 195 HD3 -0.02 -0.14 0.06 -0.04 3.22 3.08 1bt3A1 ILE 196 H 0.01 0.60 -0.19 -0.55 8.25 8.12 1bt3A1 ILE 196 HA 0.01 0.06 0.29 -0.75 4.18 3.78 1bt3A1 ILE 196 HB 0.02 0.06 0.20 -0.04 1.89 2.13 1bt3A1 ILE 196 HG12 0.02 0.01 0.07 -0.04 1.49 1.55 1bt3A1 ILE 196 HG13 0.02 0.17 0.15 -0.04 1.21 1.51 1bt3A1 ILE 196 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 1bt3A1 ILE 196 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 1bt3A1 THR 197 H 0.02 0.47 -0.14 -0.55 8.28 8.08 1bt3A1 THR 197 HA 0.03 0.02 0.42 -0.75 4.39 4.11 1bt3A1 THR 197 HB 0.02 0.07 0.22 -0.04 4.32 4.58 1bt3A1 THR 197 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 1bt3A1 ASP 198 H 0.01 0.62 -0.17 -0.55 8.40 8.31 1bt3A1 ASP 198 HA 0.01 0.01 0.45 -0.75 4.63 4.35 1bt3A1 ASP 198 HB2 -0.01 0.15 0.20 -0.04 2.71 3.01 1bt3A1 ASP 198 HB3 -0.01 -0.06 -0.00 -0.04 2.70 2.59 1bt3A1 ASN 199 H -0.01 0.66 -0.06 -0.55 8.53 8.57 1bt3A1 ASN 199 HA -0.06 -0.06 0.38 -0.75 4.76 4.27 1bt3A1 ASN 199 HB2 -0.01 0.16 0.19 -0.04 2.88 3.18 1bt3A1 ASN 199 HB3 -0.03 0.02 -0.02 -0.04 2.79 2.73 1bt3A1 ASN 199 HD21 -0.13 -0.27 0.17 -0.04 7.03 6.76 1bt3A1 ASN 199 HD22 -0.09 -0.00 0.02 -0.04 7.74 7.62 1bt3A1 LEU 200 H 0.05 0.61 -0.11 -0.55 8.37 8.38 1bt3A1 LEU 200 HA 0.17 0.00 0.39 -0.75 4.35 4.16 1bt3A1 LEU 200 HB2 0.08 0.10 0.19 -0.04 1.64 1.97 1bt3A1 LEU 200 HB3 0.16 0.01 0.02 -0.04 1.64 1.78 1bt3A1 LEU 200 HG 0.09 0.13 0.02 -0.04 1.64 1.84 1bt3A1 LEU 200 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1bt3A1 LEU 200 HD23 0.24 -0.03 -0.10 -0.04 0.89 0.95 1bt3A1 ALA 201 H 0.06 0.56 -0.16 -0.55 8.40 8.31 1bt3A1 ALA 201 HA 0.11 0.01 0.37 -0.75 4.34 4.07 1bt3A1 ALA 201 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1bt3A1 LEU 202 H 0.02 0.69 -0.14 -0.55 8.37 8.39 1bt3A1 LEU 202 HA -0.00 -0.04 0.42 -0.75 4.35 3.98 1bt3A1 LEU 202 HB2 -0.04 0.02 0.07 -0.04 1.64 1.66 1bt3A1 LEU 202 HB3 -0.06 0.14 0.17 -0.04 1.64 1.84 1bt3A1 LEU 202 HG -0.09 -0.04 -0.18 -0.04 1.64 1.28 1bt3A1 LEU 202 HD13 -0.15 0.00 -0.32 -0.04 0.93 0.42 1bt3A1 LEU 202 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.73 1bt3A1 MET 203 H -0.04 0.74 -0.04 -0.55 8.47 8.58 1bt3A1 MET 203 HA -0.26 -0.04 0.32 -0.75 4.52 3.79 1bt3A1 MET 203 HB2 -0.12 0.21 0.21 -0.04 2.15 2.41 1bt3A1 MET 203 HB3 -1.15 -0.08 -0.03 -0.04 2.03 0.74 1bt3A1 MET 203 HG2 -0.11 0.11 0.03 -0.04 2.63 2.62 1bt3A1 MET 203 HG3 -0.19 -0.03 0.03 -0.04 2.56 2.32 1bt3A1 MET 203 HE3 -0.69 -0.01 -0.03 -0.04 2.10 1.33 1bt3A1 TYR 204 H 0.22 0.51 -0.18 -0.55 8.29 8.28 1bt3A1 TYR 204 HA 0.30 0.02 0.35 -0.75 4.56 4.47 1bt3A1 TYR 204 HB2 0.29 0.21 0.17 -0.04 3.06 3.69 1bt3A1 TYR 204 HB3 0.13 0.07 0.17 -0.04 2.98 3.31 1bt3A1 TYR 204 HD2 0.25 0.05 -0.01 -0.04 7.15 7.40 1bt3A1 TYR 204 HE2 0.09 -0.01 0.02 -0.04 6.85 6.90 1bt3A1 LYS 205 H 0.13 0.52 -0.10 -0.55 8.42 8.42 1bt3A1 LYS 205 HA 0.03 -0.10 0.46 -0.75 4.32 3.96 1bt3A1 LYS 205 HB2 0.08 0.03 0.15 -0.04 1.87 2.09 1bt3A1 LYS 205 HB3 0.02 0.19 0.21 -0.04 1.79 2.17 1bt3A1 LYS 205 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 1bt3A1 LYS 205 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 1bt3A1 LYS 205 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1bt3A1 LYS 205 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 1bt3A1 LYS 205 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 1bt3A1 LYS 205 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 1bt3A1 GLN 206 H -0.06 0.64 -0.10 -0.55 8.47 8.40 1bt3A1 GLN 206 HA -0.02 0.01 0.34 -0.75 4.36 3.94 1bt3A1 GLN 206 HB2 -0.12 0.09 0.01 -0.04 2.15 2.09 1bt3A1 GLN 206 HB3 -0.06 -0.11 -0.09 -0.04 2.02 1.72 1bt3A1 GLN 206 HG2 -0.07 0.18 -0.01 -0.04 2.40 2.46 1bt3A1 GLN 206 HG3 -0.10 -0.03 -0.12 -0.04 2.39 2.10 1bt3A1 GLN 206 HE21 -0.06 0.03 0.01 -0.04 6.97 6.91 1bt3A1 GLN 206 HE22 -0.09 0.01 -0.19 -0.04 7.69 7.38 1bt3A1 MET 207 H -0.14 0.48 -0.29 -0.55 8.47 7.97 1bt3A1 MET 207 HA 0.13 0.09 0.78 -0.75 4.52 4.76 1bt3A1 MET 207 HB2 -0.48 0.18 0.07 -0.04 2.15 1.88 1bt3A1 MET 207 HB3 0.07 -0.04 -0.04 -0.04 2.03 1.98 1bt3A1 MET 207 HG2 -0.40 -0.02 -0.07 -0.04 2.63 2.10 1bt3A1 MET 207 HG3 -0.98 -0.07 -0.05 -0.04 2.56 1.42 1bt3A1 MET 207 HE3 0.29 0.04 0.03 -0.04 2.10 2.42 1bt3A1 VAL 208 H -0.12 0.46 -0.11 -0.55 8.24 7.93 1bt3A1 VAL 208 HA 0.00 0.27 1.02 -0.75 4.13 4.67 1bt3A1 VAL 208 HB -0.86 0.01 0.20 -0.04 2.12 1.43 1bt3A1 VAL 208 HG13 -0.16 -0.00 -0.11 -0.04 0.97 0.66 1bt3A1 VAL 208 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.71 1bt3A1 THR 209 H -0.25 0.27 0.18 -0.55 8.28 7.94 1bt3A1 THR 209 HA -0.01 0.02 0.33 -0.75 4.39 3.97 1bt3A1 THR 209 HB 0.02 0.01 0.24 -0.04 4.32 4.55 1bt3A1 THR 209 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1bt3A1 ASN 210 H 0.01 0.70 -0.05 -0.55 8.53 8.65 1bt3A1 ASN 210 HA 0.03 0.13 0.87 -0.75 4.76 5.03 1bt3A1 ASN 210 HB2 0.01 0.08 0.01 -0.04 2.88 2.94 1bt3A1 ASN 210 HB3 0.01 -0.04 0.19 -0.04 2.79 2.91 1bt3A1 ASN 210 HD21 0.02 -0.03 -0.11 -0.04 7.03 6.87 1bt3A1 ASN 210 HD22 0.02 0.11 -0.19 -0.04 7.74 7.64 1bt3A1 ALA 211 H 0.09 0.60 -0.51 -0.55 8.40 8.03 1bt3A1 ALA 211 HA 0.20 0.07 0.73 -0.75 4.34 4.59 1bt3A1 ALA 211 HB3 0.30 0.08 -0.16 -0.04 1.41 1.59 1bt3A1 GLY 212 H 0.11 0.10 -0.25 -0.55 8.43 7.84 1bt3A1 GLY 212 HA2 0.07 0.15 0.35 -0.51 4.01 4.07 1bt3A1 GLY 212 HA3 0.06 -0.02 0.27 -0.51 4.01 3.82 1bt3A1 THR 213 H 0.15 0.04 -0.14 -0.55 8.28 7.78 1bt3A1 THR 213 HA 0.11 0.35 0.94 -0.75 4.39 5.04 1bt3A1 THR 213 HB 0.02 -0.04 0.11 -0.04 4.32 4.36 1bt3A1 THR 213 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 1bt3A1 ALA 214 H 0.03 0.25 0.16 -0.55 8.40 8.29 1bt3A1 ALA 214 HA 0.12 0.12 0.35 -0.75 4.34 4.17 1bt3A1 ALA 214 HB3 -0.50 0.13 0.14 -0.04 1.41 1.15 1bt3A1 GLU 215 H -0.11 0.07 -0.18 -0.55 8.60 7.84 1bt3A1 GLU 215 HA 0.11 0.27 0.28 -0.75 4.29 4.20 1bt3A1 GLU 215 HB2 0.06 -0.04 0.04 -0.04 2.09 2.11 1bt3A1 GLU 215 HB3 0.02 0.00 -0.04 -0.04 1.99 1.93 1bt3A1 GLU 215 HG2 0.03 0.05 -0.23 -0.04 2.34 2.15 1bt3A1 GLU 215 HG3 0.11 -0.00 -0.12 -0.04 2.34 2.29 1bt3A1 LEU 216 H 0.04 0.07 -0.36 -0.55 8.37 7.58 1bt3A1 LEU 216 HA 0.00 0.12 0.46 -0.75 4.35 4.18 1bt3A1 LEU 216 HB2 0.10 -0.10 0.06 -0.04 1.64 1.66 1bt3A1 LEU 216 HB3 0.05 0.43 0.19 -0.04 1.64 2.28 1bt3A1 LEU 216 HG 0.04 -0.13 -0.02 -0.04 1.64 1.49 1bt3A1 LEU 216 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1bt3A1 LEU 216 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1bt3A1 PHE 217 H 0.05 0.25 -0.26 -0.55 8.34 7.83 1bt3A1 PHE 217 HA -0.21 -0.00 0.84 -0.75 4.62 4.49 1bt3A1 PHE 217 HB2 -0.41 0.13 0.03 -0.04 3.15 2.86 1bt3A1 PHE 217 HB3 -0.96 -0.03 0.11 -0.04 3.06 2.14 1bt3A1 PHE 217 HD2 -0.98 0.04 -0.02 -0.04 7.28 6.28 1bt3A1 PHE 217 HE2 -0.69 -0.01 -0.03 -0.04 7.38 6.61 1bt3A1 PHE 217 HZ -0.27 -0.06 -0.30 -0.04 7.32 6.65 1bt3A1 LEU 218 H -0.14 0.51 0.26 -0.55 8.37 8.45 1bt3A1 LEU 218 HA -0.03 -0.01 0.52 -0.75 4.35 4.09 1bt3A1 LEU 218 HB2 0.08 0.12 0.15 -0.04 1.64 1.95 1bt3A1 LEU 218 HB3 0.14 -0.02 0.16 -0.04 1.64 1.88 1bt3A1 LEU 218 HG -0.26 0.00 0.15 -0.04 1.64 1.49 1bt3A1 LEU 218 HD13 -0.04 -0.02 0.10 -0.04 0.93 0.94 1bt3A1 LEU 218 HD23 -0.53 -0.00 0.00 -0.04 0.89 0.32 1bt3A1 GLY 219 H -0.00 0.18 -0.39 -0.55 8.43 7.68 1bt3A1 GLY 219 HA2 -0.04 0.13 -0.14 -0.51 4.01 3.45 1bt3A1 GLY 219 HA3 0.00 0.11 0.51 -0.51 4.01 4.11 1bt3A1 LYS 220 H -0.05 0.63 0.03 -0.55 8.42 8.48 1bt3A1 LYS 220 HA -0.04 0.04 0.39 -0.75 4.32 3.95 1bt3A1 LYS 220 HB2 -0.11 0.04 -0.07 -0.04 1.87 1.69 1bt3A1 LYS 220 HB3 -0.16 0.01 -0.01 -0.04 1.79 1.58 1bt3A1 LYS 220 HG2 -0.05 -0.08 -0.06 -0.04 1.46 1.23 1bt3A1 LYS 220 HG3 -0.04 0.03 -0.12 -0.04 1.46 1.29 1bt3A1 LYS 220 HD2 -0.06 0.12 -0.19 -0.04 1.69 1.52 1bt3A1 LYS 220 HD3 -0.07 0.00 -0.10 -0.04 1.68 1.47 1bt3A1 LYS 220 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.78 1bt3A1 LYS 220 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1bt3A1 ALA 221 H -0.40 0.08 0.13 -0.55 8.40 7.67 1bt3A1 ALA 221 HA -2.83 -0.01 0.37 -0.75 4.34 1.12 1bt3A1 ALA 221 HB3 -0.72 0.00 0.05 -0.04 1.41 0.70 1bt3A1 TYR 222 H -1.82 0.18 0.15 -0.55 8.29 6.25 1bt3A1 TYR 222 HA -0.25 0.16 0.81 -0.75 4.56 4.53 1bt3A1 TYR 222 HB2 -0.19 0.05 -0.07 -0.04 3.06 2.81 1bt3A1 TYR 222 HB3 0.17 -0.10 0.15 -0.04 2.98 3.16 1bt3A1 TYR 222 HD2 0.11 -0.02 0.01 -0.04 7.15 7.20 1bt3A1 TYR 222 HE2 0.06 0.06 -0.24 -0.04 6.85 6.69 1bt3A1 ARG 223 H -0.26 0.20 0.12 -0.55 8.46 7.97 1bt3A1 ARG 223 HA -0.01 0.17 0.93 -0.75 4.34 4.68 1bt3A1 ARG 223 HB2 -0.12 -0.05 -0.00 -0.04 1.90 1.69 1bt3A1 ARG 223 HB3 -0.06 0.26 0.12 -0.04 1.80 2.07 1bt3A1 ARG 223 HG2 0.20 0.05 -0.10 -0.04 1.67 1.77 1bt3A1 ARG 223 HG3 -0.00 -0.19 -0.49 -0.04 1.67 0.95 1bt3A1 ARG 223 HD2 0.02 0.16 -0.04 -0.04 3.22 3.32 1bt3A1 ARG 223 HD3 0.11 -0.15 -0.09 -0.04 3.22 3.06 1bt3A1 ALA 224 H -0.10 0.65 0.06 -0.55 8.40 8.47 1bt3A1 ALA 224 HA -0.30 -0.05 0.44 -0.75 4.34 3.68 1bt3A1 ALA 224 HB3 -0.04 0.07 -0.02 -0.04 1.41 1.39 1bt3A1 GLY 225 H -0.60 0.14 0.20 -0.55 8.43 7.62 1bt3A1 GLY 225 HA2 -0.95 -0.05 0.36 -0.51 4.01 2.86 1bt3A1 GLY 225 HA3 -1.13 0.12 0.63 -0.51 4.01 3.12 1bt3A1 ASP 226 H -0.39 0.44 -0.24 -0.55 8.40 7.66 1bt3A1 ASP 226 HA -0.13 -0.00 0.50 -0.75 4.63 4.24 1bt3A1 ASP 226 HB2 -0.41 0.22 0.19 -0.04 2.71 2.67 1bt3A1 ASP 226 HB3 -0.04 0.18 0.08 -0.04 2.70 2.87 1bt3A1 ALA 227 H -0.01 0.04 0.18 -0.55 8.40 8.06 1bt3A1 ALA 227 HA 0.05 0.08 0.54 -0.75 4.34 4.26 1bt3A1 ALA 227 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 1bt3A1 PRO 228 HA 0.13 0.12 0.54 -0.51 4.44 4.72 1bt3A1 PRO 228 HB2 0.01 0.01 0.00 -0.04 2.28 2.27 1bt3A1 PRO 228 HB3 0.09 0.01 0.04 -0.04 2.02 2.13 1bt3A1 PRO 228 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 1bt3A1 PRO 228 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1bt3A1 PRO 228 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 1bt3A1 PRO 228 HD3 0.10 0.14 0.20 -0.04 3.65 4.05 1bt3A1 SER 229 H -0.20 0.12 0.08 -0.55 8.46 7.92 1bt3A1 SER 229 HA -0.11 0.21 0.38 -0.75 4.49 4.21 1bt3A1 SER 229 HB2 -0.02 0.07 -0.09 -0.04 3.95 3.86 1bt3A1 SER 229 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.90 1bt3A1 PRO 230 HA -0.04 0.06 0.50 -0.51 4.44 4.45 1bt3A1 PRO 230 HB2 -0.10 -0.08 -0.04 -0.04 2.28 2.03 1bt3A1 PRO 230 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1bt3A1 PRO 230 HG2 -0.12 -0.03 0.13 -0.04 2.03 1.96 1bt3A1 PRO 230 HG3 -0.01 0.05 -0.03 -0.04 2.03 2.00 1bt3A1 PRO 230 HD2 -0.25 0.03 0.12 -0.04 3.68 3.54 1bt3A1 PRO 230 HD3 0.02 0.25 -0.17 -0.04 3.65 3.71 1bt3A1 GLY 231 H -0.09 0.59 -0.01 -0.55 8.43 8.37 1bt3A1 GLY 231 HA2 -0.06 0.02 0.35 -0.51 4.01 3.82 1bt3A1 GLY 231 HA3 -0.07 0.02 0.37 -0.51 4.01 3.82 1bt3A1 ALA 232 H -0.09 0.18 0.08 -0.55 8.40 8.02 1bt3A1 ALA 232 HA -0.17 -0.02 0.51 -0.75 4.34 3.90 1bt3A1 ALA 232 HB3 -0.19 0.00 0.08 -0.04 1.41 1.25 1bt3A1 GLY 233 H -0.31 0.06 0.01 -0.55 8.43 7.65 1bt3A1 GLY 233 HA2 -0.13 0.21 0.44 -0.51 4.01 4.02 1bt3A1 GLY 233 HA3 -0.24 0.31 0.00 -0.51 4.01 3.57 1bt3A1 SER 234 H -0.16 0.63 0.44 -0.55 8.46 8.82 1bt3A1 SER 234 HA -0.11 0.03 0.38 -0.75 4.49 4.04 1bt3A1 SER 234 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 1bt3A1 SER 234 HB3 -0.02 0.16 0.15 -0.04 3.93 4.17 1bt3A1 ILE 235 H -0.26 0.23 0.08 -0.55 8.25 7.75 1bt3A1 ILE 235 HA -0.11 0.04 0.29 -0.75 4.18 3.64 1bt3A1 ILE 235 HB -0.18 0.02 0.07 -0.04 1.89 1.76 1bt3A1 ILE 235 HG12 0.06 0.14 0.03 -0.04 1.49 1.68 1bt3A1 ILE 235 HG13 0.24 0.01 -0.02 -0.04 1.21 1.40 1bt3A1 ILE 235 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.82 1bt3A1 ILE 235 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1bt3A1 GLU 236 H -0.52 0.13 -0.37 -0.55 8.60 7.28 1bt3A1 GLU 236 HA -0.84 0.01 0.37 -0.75 4.29 3.07 1bt3A1 GLU 236 HB2 -2.11 -0.02 0.09 -0.04 2.09 0.02 1bt3A1 GLU 236 HB3 -0.74 0.05 0.06 -0.04 1.99 1.31 1bt3A1 GLU 236 HG2 -0.46 0.09 -0.16 -0.04 2.34 1.77 1bt3A1 GLU 236 HG3 -1.05 0.03 0.11 -0.04 2.34 1.38 1bt3A1 THR 237 H -0.23 0.51 -0.43 -0.55 8.28 7.59 1bt3A1 THR 237 HA -0.08 0.06 0.60 -0.75 4.39 4.22 1bt3A1 THR 237 HB -0.11 0.09 0.26 -0.04 4.32 4.51 1bt3A1 THR 237 HG23 -0.07 -0.02 -0.12 -0.04 1.22 0.97 1bt3A1 SER 238 H -0.11 0.34 0.15 -0.55 8.46 8.29 1bt3A1 SER 238 HA -0.08 0.13 0.46 -0.75 4.49 4.24 1bt3A1 SER 238 HB2 -0.08 -0.04 0.05 -0.04 3.95 3.85 1bt3A1 SER 238 HB3 -0.10 -0.01 -0.05 -0.04 3.93 3.73 1bt3A1 PRO 239 HA -0.35 0.51 1.07 -0.51 4.44 5.17 1bt3A1 PRO 239 HB2 -0.85 -0.03 0.02 -0.04 2.28 1.37 1bt3A1 PRO 239 HB3 -0.36 -0.00 0.03 -0.04 2.02 1.64 1bt3A1 PRO 239 HG2 -0.16 0.04 0.10 -0.04 2.03 1.96 1bt3A1 PRO 239 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.83 1bt3A1 PRO 239 HD2 -0.13 0.24 0.18 -0.04 3.68 3.94 1bt3A1 PRO 239 HD3 -0.14 0.03 -0.04 -0.04 3.65 3.47 1bt3A1 HIS 240 H -0.07 0.50 -0.01 -0.55 8.41 8.28 1bt3A1 HIS 240 HA 0.03 -0.05 0.21 -0.75 4.63 4.07 1bt3A1 HIS 240 HB2 -0.11 -0.11 0.00 -0.04 3.26 3.01 1bt3A1 HIS 240 HB3 -0.15 0.21 0.15 -0.04 3.20 3.36 1bt3A1 HIS 240 HD2 -0.51 -0.06 -0.05 -0.04 6.97 6.31 1bt3A1 HIS 240 HE1 0.35 -0.04 -0.03 -0.04 7.75 7.99 1bt3A1 ILE 241 H 0.06 0.35 -0.17 -0.55 8.25 7.94 1bt3A1 ILE 241 HA 0.05 -0.01 0.58 -0.75 4.18 4.04 1bt3A1 ILE 241 HB 0.02 0.31 0.19 -0.04 1.89 2.36 1bt3A1 ILE 241 HG12 0.28 0.41 0.29 -0.04 1.49 2.43 1bt3A1 ILE 241 HG13 0.09 -0.07 0.12 -0.04 1.21 1.30 1bt3A1 ILE 241 HG23 0.03 -0.04 -0.09 -0.04 0.93 0.80 1bt3A1 ILE 241 HD13 0.30 -0.05 0.03 -0.04 0.88 1.12 1bt3A1 PRO 242 HA 0.10 0.05 0.37 -0.51 4.44 4.45 1bt3A1 PRO 242 HB2 -0.19 0.16 0.04 -0.04 2.28 2.25 1bt3A1 PRO 242 HB3 -0.00 -0.19 -0.07 -0.04 2.02 1.71 1bt3A1 PRO 242 HG2 -0.09 0.41 0.20 -0.04 2.03 2.50 1bt3A1 PRO 242 HG3 -0.03 0.04 0.01 -0.04 2.03 2.00 1bt3A1 PRO 242 HD2 -0.12 -0.12 -0.75 -0.04 3.68 2.65 1bt3A1 PRO 242 HD3 -0.04 0.26 0.11 -0.04 3.65 3.94 1bt3A1 ILE 243 H -0.30 0.54 -0.41 -0.55 8.25 7.52 1bt3A1 ILE 243 HA -0.23 0.00 0.45 -0.75 4.18 3.65 1bt3A1 ILE 243 HB -0.94 0.17 0.05 -0.04 1.89 1.13 1bt3A1 ILE 243 HG12 -0.98 -0.08 -0.05 -0.04 1.49 0.33 1bt3A1 ILE 243 HG13 -0.81 0.11 -0.01 -0.04 1.21 0.46 1bt3A1 ILE 243 HG23 -0.97 -0.03 -0.17 -0.04 0.93 -0.28 1bt3A1 ILE 243 HD13 -2.15 -0.02 -0.09 -0.04 0.88 -1.43 1bt3A1 HIS 244 H -0.05 0.44 -0.15 -0.55 8.41 8.10 1bt3A1 HIS 244 HA 0.09 -0.05 0.36 -0.75 4.63 4.27 1bt3A1 HIS 244 HB2 0.01 0.21 0.29 -0.04 3.26 3.73 1bt3A1 HIS 244 HB3 0.14 0.02 -0.07 -0.04 3.20 3.24 1bt3A1 HIS 244 HD2 -0.77 0.09 -0.07 -0.04 6.97 6.18 1bt3A1 HIS 244 HE1 0.51 -0.09 -0.02 -0.04 7.75 8.10 1bt3A1 ARG 245 H 0.19 0.57 -0.17 -0.55 8.46 8.50 1bt3A1 ARG 245 HA 0.18 0.04 0.42 -0.75 4.34 4.22 1bt3A1 ARG 245 HB2 0.22 -0.06 0.01 -0.04 1.90 2.03 1bt3A1 ARG 245 HB3 0.13 0.02 0.00 -0.04 1.80 1.91 1bt3A1 ARG 245 HG2 0.19 0.12 -0.03 -0.04 1.67 1.91 1bt3A1 ARG 245 HG3 0.57 -0.04 -0.15 -0.04 1.67 2.01 1bt3A1 ARG 245 HD2 0.03 -0.07 -0.18 -0.04 3.22 2.97 1bt3A1 ARG 245 HD3 0.04 -0.00 -0.12 -0.04 3.22 3.10 1bt3A1 TRP 246 H 0.26 0.33 -0.37 -0.55 7.97 7.65 1bt3A1 TRP 246 HA -0.62 -0.03 0.42 -0.75 4.62 3.64 1bt3A1 TRP 246 HB2 -0.43 0.13 0.14 -0.04 3.23 3.02 1bt3A1 TRP 246 HB3 -0.21 0.05 0.16 -0.04 3.23 3.18 1bt3A1 TRP 246 HD1 -1.32 -0.07 0.04 -0.04 7.22 5.83 1bt3A1 TRP 246 HE1 -0.74 0.03 -0.02 -0.04 10.20 9.42 1bt3A1 TRP 246 HE3 0.11 0.06 -0.19 -0.04 7.59 7.53 1bt3A1 TRP 246 HZ2 -0.16 0.10 -0.37 -0.04 7.44 6.97 1bt3A1 TRP 246 HZ3 0.19 -0.08 -0.08 -0.04 7.13 7.13 1bt3A1 TRP 246 HH2 0.05 0.06 -0.08 -0.04 7.19 7.17 1bt3A1 VAL 247 H 0.26 0.54 -0.15 -0.55 8.24 8.35 1bt3A1 VAL 247 HA -0.04 0.08 0.63 -0.75 4.13 4.04 1bt3A1 VAL 247 HB 0.20 0.07 0.06 -0.04 2.12 2.42 1bt3A1 VAL 247 HG13 0.10 -0.04 0.05 -0.04 0.97 1.03 1bt3A1 VAL 247 HG23 0.54 0.07 0.02 -0.04 0.95 1.54 1bt3A1 GLY 248 H 0.11 0.27 -0.37 -0.55 8.43 7.89 1bt3A1 GLY 248 HA2 0.05 -0.08 0.32 -0.51 4.01 3.79 1bt3A1 GLY 248 HA3 0.07 0.09 0.22 -0.51 4.01 3.88 1bt3A1 ASP 249 H 0.00 0.40 -0.15 -0.55 8.40 8.11 1bt3A1 ASP 249 HA -0.07 0.12 0.25 -0.75 4.63 4.17 1bt3A1 ASP 249 HB2 -0.04 0.10 -0.59 -0.04 2.71 2.14 1bt3A1 ASP 249 HB3 -0.01 -0.08 -0.02 -0.04 2.70 2.54 1bt3A1 PRO 250 HA -0.00 0.15 0.34 -0.51 4.44 4.41 1bt3A1 PRO 250 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 1bt3A1 PRO 250 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 1bt3A1 PRO 250 HG2 -0.08 -0.06 0.07 -0.04 2.03 1.91 1bt3A1 PRO 250 HG3 -0.11 0.03 0.07 -0.04 2.03 1.98 1bt3A1 PRO 250 HD2 -0.12 -0.04 0.27 -0.04 3.68 3.75 1bt3A1 PRO 250 HD3 -0.08 0.45 0.22 -0.04 3.65 4.20 1bt3A1 ARG 251 H -0.03 0.05 -0.41 -0.55 8.46 7.52 1bt3A1 ARG 251 HA -0.01 0.09 0.45 -0.75 4.34 4.11 1bt3A1 ARG 251 HB2 -0.02 -0.00 -0.01 -0.04 1.90 1.82 1bt3A1 ARG 251 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.77 1bt3A1 ARG 251 HG2 -0.02 0.02 0.02 -0.04 1.67 1.64 1bt3A1 ARG 251 HG3 -0.04 -0.05 0.01 -0.04 1.67 1.55 1bt3A1 ARG 251 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1bt3A1 ARG 251 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.15 1bt3A1 ASN 252 H -0.00 0.40 -0.37 -0.55 8.53 8.01 1bt3A1 ASN 252 HA 0.02 0.11 0.66 -0.75 4.76 4.79 1bt3A1 ASN 252 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 1bt3A1 ASN 252 HB3 0.03 -0.10 0.01 -0.04 2.79 2.70 1bt3A1 ASN 252 HD21 0.01 0.03 -0.14 -0.04 7.03 6.88 1bt3A1 ASN 252 HD22 0.01 0.10 -0.33 -0.04 7.74 7.48 1bt3A1 THR 253 H 0.03 0.16 0.13 -0.55 8.28 8.05 1bt3A1 THR 253 HA 0.01 0.13 0.28 -0.75 4.39 4.06 1bt3A1 THR 253 HB 0.02 0.07 0.05 -0.04 4.32 4.41 1bt3A1 THR 253 HG23 0.01 0.00 0.08 -0.04 1.22 1.27 1bt3A1 ASN 254 H 0.06 -0.06 -0.35 -0.55 8.53 7.64 1bt3A1 ASN 254 HA 0.04 0.29 0.76 -0.75 4.76 5.10 1bt3A1 ASN 254 HB2 0.18 -0.11 -0.10 -0.04 2.88 2.81 1bt3A1 ASN 254 HB3 0.14 0.02 0.04 -0.04 2.79 2.95 1bt3A1 ASN 254 HD21 0.03 0.22 -0.51 -0.04 7.03 6.72 1bt3A1 ASN 254 HD22 0.14 -0.08 -0.35 -0.04 7.74 7.41 1bt3A1 ASN 255 H 0.03 0.61 -0.42 -0.55 8.53 8.20 1bt3A1 ASN 255 HA 0.02 0.29 0.04 -0.75 4.76 4.36 1bt3A1 ASN 255 HB2 0.03 0.10 -0.56 -0.04 2.88 2.41 1bt3A1 ASN 255 HB3 0.04 -0.16 0.11 -0.04 2.79 2.74 1bt3A1 ASN 255 HD21 0.08 0.05 -0.12 -0.04 7.03 7.01 1bt3A1 ASN 255 HD22 0.08 -0.07 -0.05 -0.04 7.74 7.66 1bt3A1 GLU 256 H 0.03 -0.08 -0.34 -0.55 8.60 7.67 1bt3A1 GLU 256 HA -0.02 0.04 0.02 -0.75 4.29 3.58 1bt3A1 GLU 256 HB2 0.03 -0.07 0.01 -0.04 2.09 2.02 1bt3A1 GLU 256 HB3 0.02 0.06 -0.19 -0.04 1.99 1.83 1bt3A1 GLU 256 HG2 0.09 0.04 -0.04 -0.04 2.34 2.39 1bt3A1 GLU 256 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1bt3A1 ASP 257 H -0.08 0.08 -0.00 -0.55 8.40 7.86 1bt3A1 ASP 257 HA -0.01 0.09 0.05 -0.75 4.63 4.01 1bt3A1 ASP 257 HB2 0.03 0.44 0.44 -0.04 2.71 3.57 1bt3A1 ASP 257 HB3 0.07 -0.03 0.15 -0.04 2.70 2.86 1bt3A1 MET 258 H 0.10 0.27 0.09 -0.55 8.47 8.38 1bt3A1 MET 258 HA 0.30 -0.02 0.26 -0.75 4.52 4.31 1bt3A1 MET 258 HB2 0.16 0.04 -0.06 -0.04 2.15 2.24 1bt3A1 MET 258 HB3 0.25 0.16 0.07 -0.04 2.03 2.46 1bt3A1 MET 258 HG2 0.21 -0.05 0.06 -0.04 2.63 2.81 1bt3A1 MET 258 HG3 0.20 -0.01 -0.02 -0.04 2.56 2.69 1bt3A1 MET 258 HE3 0.15 0.02 -0.12 -0.04 2.10 2.10 1bt3A1 GLY 259 H 0.10 0.18 -0.38 -0.55 8.43 7.79 1bt3A1 GLY 259 HA2 0.14 0.02 0.03 -0.51 4.01 3.69 1bt3A1 GLY 259 HA3 0.08 0.11 0.27 -0.51 4.01 3.95 1bt3A1 ASN 260 H 0.08 0.42 -0.38 -0.55 8.53 8.10 1bt3A1 ASN 260 HA -0.10 0.16 0.70 -0.75 4.76 4.76 1bt3A1 ASN 260 HB2 0.03 0.41 -0.17 -0.04 2.88 3.11 1bt3A1 ASN 260 HB3 -0.07 -0.23 -0.05 -0.04 2.79 2.40 1bt3A1 ASN 260 HD21 0.06 0.04 0.05 -0.04 7.03 7.14 1bt3A1 ASN 260 HD22 0.03 0.14 0.04 -0.04 7.74 7.91 1bt3A1 PHE 261 H -0.12 0.24 0.09 -0.55 8.34 8.00 1bt3A1 PHE 261 HA 0.24 0.07 0.21 -0.75 4.62 4.38 1bt3A1 PHE 261 HB2 -0.03 0.05 0.03 -0.04 3.15 3.16 1bt3A1 PHE 261 HB3 -0.08 0.05 -0.06 -0.04 3.06 2.93 1bt3A1 PHE 261 HD2 -0.25 0.02 -0.06 -0.04 7.28 6.95 1bt3A1 PHE 261 HE2 -0.50 0.01 -0.01 -0.04 7.38 6.84 1bt3A1 PHE 261 HZ 0.02 0.01 0.00 -0.04 7.32 7.32 1bt3A1 TYR 262 H 0.28 0.10 -0.25 -0.55 8.29 7.87 1bt3A1 TYR 262 HA 0.11 0.06 0.40 -0.75 4.56 4.39 1bt3A1 TYR 262 HB2 0.05 0.03 0.05 -0.04 3.06 3.15 1bt3A1 TYR 262 HB3 0.05 0.04 0.07 -0.04 2.98 3.11 1bt3A1 TYR 262 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 1bt3A1 TYR 262 HE2 0.04 -0.01 -0.08 -0.04 6.85 6.76 1bt3A1 SER 263 H -0.46 0.20 -0.26 -0.55 8.46 7.39 1bt3A1 SER 263 HA -0.24 0.18 0.57 -0.75 4.49 4.25 1bt3A1 SER 263 HB2 -0.24 -0.10 0.05 -0.04 3.95 3.62 1bt3A1 SER 263 HB3 -1.13 -0.05 -0.01 -0.04 3.93 2.70 1bt3A1 ALA 264 H 0.05 0.56 0.03 -0.55 8.40 8.48 1bt3A1 ALA 264 HA 0.12 -0.08 -0.16 -0.75 4.34 3.46 1bt3A1 ALA 264 HB3 0.36 0.04 -0.02 -0.04 1.41 1.74 1bt3A1 GLY 265 H -0.37 0.26 -0.31 -0.55 8.43 7.45 1bt3A1 GLY 265 HA2 -0.98 0.01 0.30 -0.51 4.01 2.83 1bt3A1 GLY 265 HA3 -0.48 0.08 0.29 -0.51 4.01 3.39 1bt3A1 ARG 266 H -0.02 0.58 -0.48 -0.55 8.46 7.99 1bt3A1 ARG 266 HA 0.17 0.09 0.57 -0.75 4.34 4.42 1bt3A1 ARG 266 HB2 0.12 0.09 0.05 -0.04 1.90 2.12 1bt3A1 ARG 266 HB3 0.31 -0.08 0.07 -0.04 1.80 2.06 1bt3A1 ARG 266 HG2 0.40 -0.02 0.01 -0.04 1.67 2.02 1bt3A1 ARG 266 HG3 0.12 0.09 0.03 -0.04 1.67 1.87 1bt3A1 ARG 266 HD2 0.07 -0.07 0.02 -0.04 3.22 3.20 1bt3A1 ARG 266 HD3 0.19 -0.05 0.01 -0.04 3.22 3.32 1bt3A1 ASP 267 H 0.13 0.50 -0.12 -0.55 8.40 8.36 1bt3A1 ASP 267 HA 0.23 0.19 0.82 -0.75 4.63 5.12 1bt3A1 ASP 267 HB2 0.12 0.01 0.01 -0.04 2.71 2.82 1bt3A1 ASP 267 HB3 0.19 0.08 0.18 -0.04 2.70 3.10 1bt3A1 ILE 268 H 0.31 0.31 0.04 -0.55 8.25 8.36 1bt3A1 ILE 268 HA 0.60 0.11 0.28 -0.75 4.18 4.41 1bt3A1 ILE 268 HB 0.28 0.12 0.11 -0.04 1.89 2.36 1bt3A1 ILE 268 HG12 -0.04 0.01 -0.00 -0.04 1.49 1.42 1bt3A1 ILE 268 HG13 0.52 -0.09 0.02 -0.04 1.21 1.63 1bt3A1 ILE 268 HG23 0.16 -0.00 -0.04 -0.04 0.93 1.01 1bt3A1 ILE 268 HD13 0.46 0.02 0.02 -0.04 0.88 1.34 1bt3A1 ALA 269 H 0.22 0.13 -0.44 -0.55 8.40 7.76 1bt3A1 ALA 269 HA 0.24 -0.00 0.32 -0.75 4.34 4.14 1bt3A1 ALA 269 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 1bt3A1 PHE 270 H 0.34 0.76 -0.34 -0.55 8.34 8.54 1bt3A1 PHE 270 HA 0.10 0.00 0.36 -0.75 4.62 4.33 1bt3A1 PHE 270 HB2 -0.04 0.14 0.02 -0.04 3.15 3.23 1bt3A1 PHE 270 HB3 -0.31 0.16 0.07 -0.04 3.06 2.94 1bt3A1 PHE 270 HD2 -1.19 0.02 -0.21 -0.04 7.28 5.87 1bt3A1 PHE 270 HE2 -0.69 0.01 -0.09 -0.04 7.38 6.57 1bt3A1 PHE 270 HZ -0.43 -0.00 -0.07 -0.04 7.32 6.77 1bt3A1 TYR 271 H 0.36 0.40 -0.17 -0.55 8.29 8.33 1bt3A1 TYR 271 HA -0.04 0.05 0.47 -0.75 4.56 4.29 1bt3A1 TYR 271 HB2 0.24 0.09 0.13 -0.04 3.06 3.49 1bt3A1 TYR 271 HB3 0.08 -0.02 0.04 -0.04 2.98 3.04 1bt3A1 TYR 271 HD2 -0.18 -0.02 0.01 -0.04 7.15 6.91 1bt3A1 TYR 271 HE2 -0.75 0.11 -0.11 -0.04 6.85 6.06 1bt3A1 CYS 272 H 0.38 0.32 -0.10 -0.55 8.50 8.56 1bt3A1 CYS 272 HA 0.30 0.39 0.48 -0.75 4.58 4.99 1bt3A1 CYS 272 HB2 0.40 0.06 0.12 -0.04 2.97 3.51 1bt3A1 CYS 272 HB3 0.38 -0.15 -0.08 -0.04 2.97 3.08 1bt3A1 HIS 273 H 0.46 0.69 -0.07 -0.55 8.41 8.94 1bt3A1 HIS 273 HA 0.33 0.02 0.54 -0.75 4.63 4.76 1bt3A1 HIS 273 HB2 0.37 0.01 0.10 -0.04 3.26 3.71 1bt3A1 HIS 273 HB3 0.05 0.13 0.16 -0.04 3.20 3.50 1bt3A1 HIS 273 HD2 -0.53 0.03 -0.04 -0.04 6.97 6.39 1bt3A1 HIS 273 HE1 -0.46 -0.02 -0.15 -0.04 7.75 7.08 1bt3A1 HIS 274 H -0.03 0.60 -0.08 -0.55 8.41 8.35 1bt3A1 HIS 274 HA -0.31 -0.03 0.53 -0.75 4.63 4.07 1bt3A1 HIS 274 HB2 -0.58 0.33 0.19 -0.04 3.26 3.16 1bt3A1 HIS 274 HB3 -0.28 -0.02 -0.01 -0.04 3.20 2.86 1bt3A1 HIS 274 HD2 -0.45 -0.04 0.02 -0.04 6.97 6.45 1bt3A1 HIS 274 HE1 0.40 0.02 -0.03 -0.04 7.75 8.10 1bt3A1 SER 275 H 0.12 0.43 -0.37 -0.55 8.46 8.09 1bt3A1 SER 275 HA 0.15 0.06 0.53 -0.75 4.49 4.47 1bt3A1 SER 275 HB2 0.17 0.12 0.03 -0.04 3.95 4.24 1bt3A1 SER 275 HB3 0.26 0.03 0.09 -0.04 3.93 4.27 1bt3A1 ASN 276 H 0.00 0.37 -0.29 -0.55 8.53 8.08 1bt3A1 ASN 276 HA -0.42 0.06 0.49 -0.75 4.76 4.13 1bt3A1 ASN 276 HB2 -0.26 -0.05 0.03 -0.04 2.88 2.57 1bt3A1 ASN 276 HB3 -0.73 0.16 0.12 -0.04 2.79 2.30 1bt3A1 ASN 276 HD21 -1.35 -0.15 -0.06 -0.04 7.03 5.43 1bt3A1 ASN 276 HD22 -4.15 0.08 -0.04 -0.04 7.74 3.60 1bt3A1 VAL 277 H -0.11 0.40 -0.06 -0.55 8.24 7.92 1bt3A1 VAL 277 HA 0.16 0.03 0.42 -0.75 4.13 3.98 1bt3A1 VAL 277 HB -0.28 0.08 0.20 -0.04 2.12 2.09 1bt3A1 VAL 277 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 1bt3A1 VAL 277 HG23 -0.26 0.07 -0.03 -0.04 0.95 0.69 1bt3A1 ASP 278 H 0.05 0.62 -0.17 -0.55 8.40 8.36 1bt3A1 ASP 278 HA 0.41 -0.01 0.25 -0.75 4.63 4.53 1bt3A1 ASP 278 HB2 0.20 0.11 0.10 -0.04 2.71 3.08 1bt3A1 ASP 278 HB3 0.23 0.14 0.05 -0.04 2.70 3.08 1bt3A1 ARG 279 H -0.27 0.33 -0.52 -0.55 8.46 7.45 1bt3A1 ARG 279 HA -0.71 -0.02 0.40 -0.75 4.34 3.25 1bt3A1 ARG 279 HB2 -1.75 0.08 0.09 -0.04 1.90 0.29 1bt3A1 ARG 279 HB3 -0.66 0.16 0.08 -0.04 1.80 1.34 1bt3A1 ARG 279 HG2 -0.40 -0.01 -0.26 -0.04 1.67 0.96 1bt3A1 ARG 279 HG3 -0.76 -0.06 0.01 -0.04 1.67 0.82 1bt3A1 ARG 279 HD2 -0.47 0.02 -0.07 -0.04 3.22 2.65 1bt3A1 ARG 279 HD3 -1.42 0.00 -0.06 -0.04 3.22 1.70 1bt3A1 MET 280 H -0.04 0.53 -0.32 -0.55 8.47 8.09 1bt3A1 MET 280 HA 0.10 -0.03 0.39 -0.75 4.52 4.22 1bt3A1 MET 280 HB2 0.29 0.21 0.22 -0.04 2.15 2.82 1bt3A1 MET 280 HB3 0.28 -0.06 0.05 -0.04 2.03 2.26 1bt3A1 MET 280 HG2 -0.04 0.32 0.11 -0.04 2.63 2.98 1bt3A1 MET 280 HG3 0.21 -0.08 0.01 -0.04 2.56 2.67 1bt3A1 MET 280 HE3 -0.18 -0.03 -0.12 -0.04 2.10 1.73 1bt3A1 TRP 281 H 0.34 0.41 -0.19 -0.55 7.97 7.98 1bt3A1 TRP 281 HA -0.01 -0.01 0.32 -0.75 4.62 4.17 1bt3A1 TRP 281 HB2 -0.39 -0.03 0.10 -0.04 3.23 2.87 1bt3A1 TRP 281 HB3 -0.02 0.16 0.17 -0.04 3.23 3.50 1bt3A1 TRP 281 HD1 0.04 -0.05 0.05 -0.04 7.22 7.23 1bt3A1 TRP 281 HE1 0.24 -0.04 -0.02 -0.04 10.20 10.35 1bt3A1 TRP 281 HE3 0.12 0.04 -0.05 -0.04 7.59 7.66 1bt3A1 TRP 281 HZ2 0.46 -0.05 -0.02 -0.04 7.44 7.79 1bt3A1 TRP 281 HZ3 0.06 0.02 -0.20 -0.04 7.13 6.97 1bt3A1 TRP 281 HH2 0.06 -0.01 -0.16 -0.04 7.19 7.03 1bt3A1 THR 282 H 0.10 0.41 -0.09 -0.55 8.28 8.16 1bt3A1 THR 282 HA -0.17 -0.01 0.36 -0.75 4.39 3.81 1bt3A1 THR 282 HB -0.09 0.19 0.17 -0.04 4.32 4.55 1bt3A1 THR 282 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.05 1bt3A1 ILE 283 H 0.06 0.50 -0.33 -0.55 8.25 7.94 1bt3A1 ILE 283 HA 0.02 0.02 0.58 -0.75 4.18 4.04 1bt3A1 ILE 283 HB 0.16 0.11 0.19 -0.04 1.89 2.31 1bt3A1 ILE 283 HG12 0.02 -0.05 -0.00 -0.04 1.49 1.42 1bt3A1 ILE 283 HG13 -0.04 0.06 -0.04 -0.04 1.21 1.16 1bt3A1 ILE 283 HG23 0.26 -0.02 -0.11 -0.04 0.93 1.02 1bt3A1 ILE 283 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.83 1bt3A1 TRP 284 H 0.25 0.78 0.13 -0.55 7.97 8.58 1bt3A1 TRP 284 HA -0.14 0.02 0.38 -0.75 4.62 4.12 1bt3A1 TRP 284 HB2 -0.57 -0.01 0.13 -0.04 3.23 2.74 1bt3A1 TRP 284 HB3 -0.47 0.08 0.19 -0.04 3.23 2.99 1bt3A1 TRP 284 HD1 -0.43 0.19 0.10 -0.04 7.22 7.05 1bt3A1 TRP 284 HE1 -0.22 0.59 0.06 -0.04 10.20 10.60 1bt3A1 TRP 284 HE3 -0.02 0.08 -0.15 -0.04 7.59 7.46 1bt3A1 TRP 284 HZ2 -0.07 -0.06 -0.48 -0.04 7.44 6.79 1bt3A1 TRP 284 HZ3 0.19 -0.06 -0.23 -0.04 7.13 6.98 1bt3A1 TRP 284 HH2 -0.04 0.18 -0.18 -0.04 7.19 7.11 1bt3A1 GLN 285 H 0.19 0.59 -0.13 -0.55 8.47 8.57 1bt3A1 GLN 285 HA -0.33 0.03 0.45 -0.75 4.36 3.75 1bt3A1 GLN 285 HB2 -0.09 0.12 0.04 -0.04 2.15 2.18 1bt3A1 GLN 285 HB3 -0.09 -0.06 0.07 -0.04 2.02 1.90 1bt3A1 GLN 285 HG2 0.25 -0.08 0.04 -0.04 2.40 2.57 1bt3A1 GLN 285 HG3 0.22 0.16 0.02 -0.04 2.39 2.76 1bt3A1 GLN 285 HE21 -0.82 0.30 0.14 -0.04 6.97 6.54 1bt3A1 GLN 285 HE22 -0.31 -0.10 0.02 -0.04 7.69 7.26 1bt3A1 GLN 286 H -0.09 0.43 -0.40 -0.55 8.47 7.87 1bt3A1 GLN 286 HA -0.13 0.11 0.89 -0.75 4.36 4.48 1bt3A1 GLN 286 HB2 -0.06 0.14 0.13 -0.04 2.15 2.32 1bt3A1 GLN 286 HB3 -0.08 -0.10 0.14 -0.04 2.02 1.94 1bt3A1 GLN 286 HG2 -0.09 -0.07 0.02 -0.04 2.40 2.22 1bt3A1 GLN 286 HG3 -0.08 0.16 0.05 -0.04 2.39 2.47 1bt3A1 GLN 286 HE21 -0.04 -0.13 -0.02 -0.04 6.97 6.74 1bt3A1 GLN 286 HE22 -0.06 0.42 0.06 -0.04 7.69 8.07 1bt3A1 LEU 287 H -0.19 0.36 -0.11 -0.55 8.37 7.88 1bt3A1 LEU 287 HA -0.10 0.00 0.51 -0.75 4.35 4.01 1bt3A1 LEU 287 HB2 -0.26 0.20 0.13 -0.04 1.64 1.68 1bt3A1 LEU 287 HB3 -0.12 -0.04 0.05 -0.04 1.64 1.49 1bt3A1 LEU 287 HG 0.03 0.15 -0.06 -0.04 1.64 1.71 1bt3A1 LEU 287 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 1bt3A1 LEU 287 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 1bt3A1 ALA 288 H -0.31 0.17 -0.59 -0.55 8.40 7.12 1bt3A1 ALA 288 HA -0.28 0.05 0.19 -0.75 4.34 3.55 1bt3A1 ALA 288 HB3 -0.24 0.02 0.29 -0.04 1.41 1.44 1bt3A1 ARG 294 HA -0.10 -0.06 0.25 -0.75 4.34 3.68 1bt3A1 ARG 294 HB2 -0.48 -0.03 -0.01 -0.04 1.90 1.34 1bt3A1 ARG 294 HB3 -0.94 -0.03 -0.06 -0.04 1.80 0.73 1bt3A1 ARG 294 HG2 -0.37 -0.03 -0.50 -0.04 1.67 0.74 1bt3A1 ARG 294 HG3 -0.37 0.04 0.41 -0.04 1.67 1.71 1bt3A1 ARG 294 HD2 -0.62 -0.12 -0.19 -0.04 3.22 2.25 1bt3A1 ARG 294 HD3 -1.46 0.08 -0.09 -0.04 3.22 1.71 1bt3A1 ASP 295 H 0.19 0.18 0.13 -0.55 8.40 8.35 1bt3A1 ASP 295 HA 0.34 0.00 0.57 -0.75 4.63 4.79 1bt3A1 ASP 295 HB2 0.40 0.05 0.08 -0.04 2.71 3.20 1bt3A1 ASP 295 HB3 0.71 -0.05 0.15 -0.04 2.70 3.47 1bt3A1 TYR 296 H -0.28 0.08 0.18 -0.55 8.29 7.72 1bt3A1 TYR 296 HA -0.01 0.04 0.47 -0.75 4.56 4.31 1bt3A1 TYR 296 HB2 -1.39 0.07 0.11 -0.04 3.06 1.81 1bt3A1 TYR 296 HB3 -0.15 -0.22 0.08 -0.04 2.98 2.65 1bt3A1 TYR 296 HD2 -0.67 -0.01 0.07 -0.04 7.15 6.50 1bt3A1 TYR 296 HE2 -0.00 0.08 -0.05 -0.04 6.85 6.83 1bt3A1 THR 297 H 0.25 0.06 0.20 -0.55 8.28 8.24 1bt3A1 THR 297 HA 0.26 0.30 0.86 -0.75 4.39 5.05 1bt3A1 THR 297 HB 0.13 -0.00 0.15 -0.04 4.32 4.56 1bt3A1 THR 297 HG23 0.13 0.05 -0.10 -0.04 1.22 1.26 1bt3A1 ASP 298 H 0.28 -0.01 0.04 -0.55 8.40 8.16 1bt3A1 ASP 298 HA 0.19 0.09 0.42 -0.75 4.63 4.58 1bt3A1 ASP 298 HB2 0.15 0.00 0.12 -0.04 2.71 2.94 1bt3A1 ASP 298 HB3 0.30 -0.13 -0.05 -0.04 2.70 2.79 1bt3A1 SER 299 H 0.13 0.18 0.22 -0.55 8.46 8.45 1bt3A1 SER 299 HA 0.08 0.14 0.35 -0.75 4.49 4.31 1bt3A1 SER 299 HB2 0.08 0.00 0.08 -0.04 3.95 4.07 1bt3A1 SER 299 HB3 0.06 0.05 0.07 -0.04 3.93 4.07 1bt3A1 ASP 300 H 0.16 0.03 -0.20 -0.55 8.40 7.84 1bt3A1 ASP 300 HA 0.09 0.13 0.31 -0.75 4.63 4.41 1bt3A1 ASP 300 HB2 0.32 -0.10 -0.00 -0.04 2.71 2.88 1bt3A1 ASP 300 HB3 0.31 0.10 -0.14 -0.04 2.70 2.94 1bt3A1 TRP 301 H 0.04 0.04 -0.38 -0.55 7.97 7.12 1bt3A1 TRP 301 HA -0.92 0.13 0.45 -0.75 4.62 3.53 1bt3A1 TRP 301 HB2 -2.40 -0.09 0.05 -0.04 3.23 0.74 1bt3A1 TRP 301 HB3 -0.58 0.08 0.07 -0.04 3.23 2.76 1bt3A1 TRP 301 HD1 -2.56 -0.04 -0.07 -0.04 7.22 4.51 1bt3A1 TRP 301 HE1 -0.21 0.63 0.04 -0.04 10.20 10.62 1bt3A1 TRP 301 HE3 -0.02 0.02 -0.16 -0.04 7.59 7.38 1bt3A1 TRP 301 HZ2 0.06 0.04 0.03 -0.04 7.44 7.53 1bt3A1 TRP 301 HZ3 0.22 0.17 0.00 -0.04 7.13 7.48 1bt3A1 TRP 301 HH2 0.52 0.02 0.02 -0.04 7.19 7.72 1bt3A1 LEU 302 H 0.07 0.48 -0.06 -0.55 8.37 8.32 1bt3A1 LEU 302 HA -0.40 0.01 0.22 -0.75 4.35 3.42 1bt3A1 LEU 302 HB2 0.03 0.03 0.02 -0.04 1.64 1.67 1bt3A1 LEU 302 HB3 -0.03 -0.04 0.05 -0.04 1.64 1.57 1bt3A1 LEU 302 HG 0.31 0.06 -0.14 -0.04 1.64 1.83 1bt3A1 LEU 302 HD13 0.13 -0.00 -0.10 -0.04 0.93 0.92 1bt3A1 LEU 302 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 1bt3A1 ASN 303 H -0.07 0.40 -0.46 -0.55 8.53 7.85 1bt3A1 ASN 303 HA -0.07 0.10 0.86 -0.75 4.76 4.89 1bt3A1 ASN 303 HB2 -0.01 0.08 0.01 -0.04 2.88 2.91 1bt3A1 ASN 303 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 1bt3A1 ASN 303 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.92 1bt3A1 ASN 303 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.65 1bt3A1 ALA 304 H -0.19 0.33 -0.28 -0.55 8.40 7.72 1bt3A1 ALA 304 HA -0.13 0.06 0.61 -0.75 4.34 4.13 1bt3A1 ALA 304 HB3 -0.18 0.04 0.27 -0.04 1.41 1.50 1bt3A1 THR 305 H -0.25 0.52 0.38 -0.55 8.28 8.39 1bt3A1 THR 305 HA -0.39 0.25 1.13 -0.75 4.39 4.63 1bt3A1 THR 305 HB -0.14 0.08 -0.13 -0.04 4.32 4.10 1bt3A1 THR 305 HG23 -0.10 0.00 0.15 -0.04 1.22 1.23 1bt3A1 PHE 306 H -0.15 0.62 0.40 -0.55 8.34 8.66 1bt3A1 PHE 306 HA -0.01 0.18 0.84 -0.75 4.62 4.87 1bt3A1 PHE 306 HB2 0.01 -0.03 -0.11 -0.04 3.15 2.98 1bt3A1 PHE 306 HB3 -0.34 0.01 0.06 -0.04 3.06 2.74 1bt3A1 PHE 306 HD2 0.09 0.02 -0.13 -0.04 7.28 7.22 1bt3A1 PHE 306 HE2 0.21 -0.03 -0.19 -0.04 7.38 7.34 1bt3A1 PHE 306 HZ 0.18 0.00 -0.02 -0.04 7.32 7.43 1bt3A1 LEU 307 H 0.06 0.23 0.18 -0.55 8.37 8.29 1bt3A1 LEU 307 HA -0.09 0.38 1.20 -0.75 4.35 5.09 1bt3A1 LEU 307 HB2 -0.10 -0.04 -0.08 -0.04 1.64 1.37 1bt3A1 LEU 307 HB3 -0.13 -0.01 0.12 -0.04 1.64 1.57 1bt3A1 LEU 307 HG -0.17 0.11 -0.11 -0.04 1.64 1.42 1bt3A1 LEU 307 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.63 1bt3A1 LEU 307 HD23 -0.27 -0.01 -0.26 -0.04 0.89 0.31 1bt3A1 PHE 308 H -0.05 0.59 0.34 -0.55 8.34 8.67 1bt3A1 PHE 308 HA -0.01 0.19 0.85 -0.75 4.62 4.89 1bt3A1 PHE 308 HB2 -0.30 -0.04 -0.07 -0.04 3.15 2.70 1bt3A1 PHE 308 HB3 -0.24 0.12 0.00 -0.04 3.06 2.89 1bt3A1 PHE 308 HD2 0.03 0.01 -0.14 -0.04 7.28 7.13 1bt3A1 PHE 308 HE2 -0.28 -0.03 -0.11 -0.04 7.38 6.92 1bt3A1 PHE 308 HZ -1.16 0.04 -0.08 -0.04 7.32 6.07 1bt3A1 TYR 309 H 0.21 0.24 0.17 -0.55 8.29 8.35 1bt3A1 TYR 309 HA -0.10 0.28 0.93 -0.75 4.56 4.91 1bt3A1 TYR 309 HB2 0.02 0.05 0.07 -0.04 3.06 3.16 1bt3A1 TYR 309 HB3 -0.02 0.00 -0.12 -0.04 2.98 2.81 1bt3A1 TYR 309 HD2 0.03 0.00 -0.38 -0.04 7.15 6.75 1bt3A1 TYR 309 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 1bt3A1 ASP 310 H -0.08 0.44 0.19 -0.55 8.40 8.40 1bt3A1 ASP 310 HA -0.42 0.25 0.72 -0.75 4.63 4.42 1bt3A1 ASP 310 HB2 0.23 -0.04 0.16 -0.04 2.71 3.01 1bt3A1 ASP 310 HB3 -0.20 0.08 0.01 -0.04 2.70 2.55 1bt3A1 GLU 311 H 0.19 0.19 0.12 -0.55 8.60 8.55 1bt3A1 GLU 311 HA 0.06 0.14 0.32 -0.75 4.29 4.05 1bt3A1 GLU 311 HB2 0.07 0.00 -0.16 -0.04 2.09 1.96 1bt3A1 GLU 311 HB3 0.04 0.10 -0.02 -0.04 1.99 2.07 1bt3A1 GLU 311 HG2 0.06 0.12 -0.08 -0.04 2.34 2.40 1bt3A1 GLU 311 HG3 0.12 0.01 -0.02 -0.04 2.34 2.41 1bt3A1 ASN 312 H 0.09 -0.02 -0.41 -0.55 8.53 7.64 1bt3A1 ASN 312 HA 0.05 0.23 0.74 -0.75 4.76 5.02 1bt3A1 ASN 312 HB2 0.08 -0.08 -0.04 -0.04 2.88 2.80 1bt3A1 ASN 312 HB3 0.06 0.04 0.11 -0.04 2.79 2.95 1bt3A1 ASN 312 HD21 0.06 0.02 -0.04 -0.04 7.03 7.02 1bt3A1 ASN 312 HD22 0.05 0.03 -0.00 -0.04 7.74 7.78 1bt3A1 GLY 313 H 0.06 0.63 -0.35 -0.55 8.43 8.22 1bt3A1 GLY 313 HA2 0.05 0.05 0.21 -0.51 4.01 3.81 1bt3A1 GLY 313 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 1bt3A1 GLN 314 H 0.10 -0.07 -0.26 -0.55 8.47 7.70 1bt3A1 GLN 314 HA 0.12 0.16 0.76 -0.75 4.36 4.65 1bt3A1 GLN 314 HB2 0.08 0.07 -0.05 -0.04 2.15 2.20 1bt3A1 GLN 314 HB3 0.08 -0.13 0.01 -0.04 2.02 1.95 1bt3A1 GLN 314 HG2 0.07 -0.03 -0.07 -0.04 2.40 2.34 1bt3A1 GLN 314 HG3 0.04 0.10 -0.25 -0.04 2.39 2.24 1bt3A1 GLN 314 HE21 0.05 -0.02 0.03 -0.04 6.97 6.98 1bt3A1 GLN 314 HE22 0.06 -0.00 -0.00 -0.04 7.69 7.71 1bt3A1 ALA 315 H 0.03 0.20 0.20 -0.55 8.40 8.29 1bt3A1 ALA 315 HA -0.58 0.15 0.74 -0.75 4.34 3.89 1bt3A1 ALA 315 HB3 -0.33 0.04 0.04 -0.04 1.41 1.11 1bt3A1 VAL 316 H -0.25 0.84 0.39 -0.55 8.24 8.67 1bt3A1 VAL 316 HA -0.04 0.25 0.99 -0.75 4.13 4.59 1bt3A1 VAL 316 HB -0.19 0.04 -0.09 -0.04 2.12 1.84 1bt3A1 VAL 316 HG13 -0.22 -0.02 -0.26 -0.04 0.97 0.42 1bt3A1 VAL 316 HG23 0.19 -0.00 -0.26 -0.04 0.95 0.82 1bt3A1 LYS 317 H -0.01 0.65 0.42 -0.55 8.42 8.92 1bt3A1 LYS 317 HA -0.08 0.26 0.99 -0.75 4.32 4.74 1bt3A1 LYS 317 HB2 -0.05 -0.00 -0.04 -0.04 1.87 1.74 1bt3A1 LYS 317 HB3 -0.03 -0.10 0.13 -0.04 1.79 1.75 1bt3A1 LYS 317 HG2 -0.08 0.02 -0.18 -0.04 1.46 1.19 1bt3A1 LYS 317 HG3 -0.07 0.03 -0.03 -0.04 1.46 1.35 1bt3A1 LYS 317 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.51 1bt3A1 LYS 317 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.51 1bt3A1 LYS 317 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.84 1bt3A1 LYS 317 HE3 -0.05 -0.00 -0.12 -0.04 2.99 2.78 1bt3A1 VAL 318 H -0.13 0.76 0.43 -0.55 8.24 8.75 1bt3A1 VAL 318 HA -0.26 0.12 0.88 -0.75 4.13 4.11 1bt3A1 VAL 318 HB -0.37 0.04 -0.07 -0.04 2.12 1.68 1bt3A1 VAL 318 HG13 -1.16 -0.02 -0.26 -0.04 0.97 -0.50 1bt3A1 VAL 318 HG23 -1.46 0.00 -0.16 -0.04 0.95 -0.72 1bt3A1 ARG 319 H -0.04 0.18 0.20 -0.55 8.46 8.24 1bt3A1 ARG 319 HA -0.14 0.37 1.20 -0.75 4.34 5.02 1bt3A1 ARG 319 HB2 -0.05 0.15 0.14 -0.04 1.90 2.09 1bt3A1 ARG 319 HB3 -0.06 0.03 -0.02 -0.04 1.80 1.71 1bt3A1 ARG 319 HG2 0.06 0.02 0.14 -0.04 1.67 1.85 1bt3A1 ARG 319 HG3 0.08 -0.19 0.04 -0.04 1.67 1.56 1bt3A1 ARG 319 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1bt3A1 ARG 319 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 1bt3A1 ILE 320 H -0.17 0.81 0.24 -0.55 8.25 8.58 1bt3A1 ILE 320 HA 0.30 -0.01 0.34 -0.75 4.18 4.06 1bt3A1 ILE 320 HB -0.48 0.24 0.14 -0.04 1.89 1.75 1bt3A1 ILE 320 HG12 0.18 -0.11 -0.02 -0.04 1.49 1.49 1bt3A1 ILE 320 HG13 -0.38 0.11 -0.05 -0.04 1.21 0.85 1bt3A1 ILE 320 HG23 -1.21 -0.04 -0.26 -0.04 0.93 -0.63 1bt3A1 ILE 320 HD13 -0.33 0.02 0.02 -0.04 0.88 0.54 1bt3A1 GLY 321 H -0.10 0.50 -0.11 -0.55 8.43 8.17 1bt3A1 GLY 321 HA2 -0.14 -0.01 0.40 -0.51 4.01 3.75 1bt3A1 GLY 321 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 1bt3A1 ASP 322 H 0.19 0.50 -0.37 -0.55 8.40 8.18 1bt3A1 ASP 322 HA 0.04 0.12 0.71 -0.75 4.63 4.74 1bt3A1 ASP 322 HB2 0.60 0.12 0.12 -0.04 2.71 3.51 1bt3A1 ASP 322 HB3 0.29 -0.02 0.11 -0.04 2.70 3.05 1bt3A1 SER 323 H -0.02 0.49 -0.27 -0.55 8.46 8.12 1bt3A1 SER 323 HA -0.54 0.22 0.74 -0.75 4.49 4.16 1bt3A1 SER 323 HB2 -0.58 -0.03 0.06 -0.04 3.95 3.35 1bt3A1 SER 323 HB3 -1.28 -0.01 -0.08 -0.04 3.93 2.51 1bt3A1 LEU 324 H -0.13 0.22 -0.28 -0.55 8.37 7.63 1bt3A1 LEU 324 HA -0.40 0.09 0.35 -0.75 4.35 3.64 1bt3A1 LEU 324 HB2 -0.05 0.07 0.08 -0.04 1.64 1.70 1bt3A1 LEU 324 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 1bt3A1 LEU 324 HG 0.32 -0.03 0.04 -0.04 1.64 1.92 1bt3A1 LEU 324 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 1bt3A1 LEU 324 HD23 0.22 0.01 0.02 -0.04 0.89 1.11 1bt3A1 ASP 325 H -0.23 0.20 -0.29 -0.55 8.40 7.52 1bt3A1 ASP 325 HA -0.28 0.20 0.97 -0.75 4.63 4.76 1bt3A1 ASP 325 HB2 -0.14 0.06 -0.04 -0.04 2.71 2.55 1bt3A1 ASP 325 HB3 -0.16 0.01 0.15 -0.04 2.70 2.67 1bt3A1 ASN 326 H -0.36 0.26 0.07 -0.55 8.53 7.96 1bt3A1 ASN 326 HA -0.53 0.11 0.23 -0.75 4.76 3.82 1bt3A1 ASN 326 HB2 -1.44 0.05 -0.01 -0.04 2.88 1.43 1bt3A1 ASN 326 HB3 -0.39 0.06 0.05 -0.04 2.79 2.46 1bt3A1 ASN 326 HD21 -0.14 -0.08 0.07 -0.04 7.03 6.84 1bt3A1 ASN 326 HD22 -0.46 0.44 -0.05 -0.04 7.74 7.63 1bt3A1 GLN 327 H -0.27 0.05 -0.18 -0.55 8.47 7.53 1bt3A1 GLN 327 HA -0.21 0.18 0.40 -0.75 4.36 3.98 1bt3A1 GLN 327 HB2 -0.14 -0.04 0.04 -0.04 2.15 1.97 1bt3A1 GLN 327 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.88 1bt3A1 GLN 327 HG2 -0.17 -0.00 0.08 -0.04 2.40 2.27 1bt3A1 GLN 327 HG3 -0.12 0.01 0.04 -0.04 2.39 2.28 1bt3A1 GLN 327 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 1bt3A1 GLN 327 HE22 -0.09 -0.01 0.02 -0.04 7.69 7.57 1bt3A1 LYS 328 H -0.18 0.17 -0.22 -0.55 8.42 7.64 1bt3A1 LYS 328 HA -0.08 0.04 0.45 -0.75 4.32 3.98 1bt3A1 LYS 328 HB2 -0.13 0.14 0.12 -0.04 1.87 1.96 1bt3A1 LYS 328 HB3 -0.07 0.01 0.11 -0.04 1.79 1.80 1bt3A1 LYS 328 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.34 1bt3A1 LYS 328 HG3 -0.11 -0.09 0.04 -0.04 1.46 1.27 1bt3A1 LYS 328 HD2 -0.06 -0.03 0.01 -0.04 1.69 1.57 1bt3A1 LYS 328 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 1bt3A1 LYS 328 HE2 -0.04 0.06 0.04 -0.04 2.99 3.00 1bt3A1 LYS 328 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1bt3A1 MET 329 H -0.23 0.19 -0.53 -0.55 8.47 7.35 1bt3A1 MET 329 HA -0.03 0.08 0.53 -0.75 4.52 4.35 1bt3A1 MET 329 HB2 -0.30 0.09 0.10 -0.04 2.15 2.01 1bt3A1 MET 329 HB3 0.04 -0.05 0.06 -0.04 2.03 2.04 1bt3A1 MET 329 HG2 -0.44 0.01 -0.06 -0.04 2.63 2.09 1bt3A1 MET 329 HG3 -0.34 0.08 -0.15 -0.04 2.56 2.11 1bt3A1 MET 329 HE3 -1.78 -0.01 -0.12 -0.04 2.10 0.15 1bt3A1 GLY 330 H -0.10 0.31 -0.28 -0.55 8.43 7.82 1bt3A1 GLY 330 HA2 0.01 -0.05 0.27 -0.51 4.01 3.73 1bt3A1 GLY 330 HA3 0.09 0.17 0.70 -0.51 4.01 4.45 1bt3A1 TYR 331 H -0.25 0.43 0.13 -0.55 8.29 8.05 1bt3A1 TYR 331 HA -0.10 0.12 0.77 -0.75 4.56 4.60 1bt3A1 TYR 331 HB2 -0.20 0.05 0.14 -0.04 3.06 3.01 1bt3A1 TYR 331 HB3 -0.10 0.10 -0.23 -0.04 2.98 2.71 1bt3A1 TYR 331 HD2 -0.23 0.06 -0.33 -0.04 7.15 6.61 1bt3A1 TYR 331 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 1bt3A1 LYS 332 H 0.00 0.75 0.41 -0.55 8.42 9.02 1bt3A1 LYS 332 HA -0.09 0.06 0.47 -0.75 4.32 4.00 1bt3A1 LYS 332 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.90 1bt3A1 LYS 332 HB3 -0.08 0.04 -0.20 -0.04 1.79 1.51 1bt3A1 LYS 332 HG2 -0.03 -0.01 -0.24 -0.04 1.46 1.14 1bt3A1 LYS 332 HG3 -0.01 -0.00 -0.39 -0.04 1.46 1.01 1bt3A1 LYS 332 HD2 -0.00 0.00 -0.13 -0.04 1.69 1.52 1bt3A1 LYS 332 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 1bt3A1 LYS 332 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1bt3A1 LYS 332 HE3 -0.04 0.00 -0.13 -0.04 2.99 2.78 1bt3A1 TYR 333 H 0.15 0.17 0.13 -0.55 8.29 8.19 1bt3A1 TYR 333 HA 0.06 0.18 0.99 -0.75 4.56 5.04 1bt3A1 TYR 333 HB2 -0.10 -0.03 0.07 -0.04 3.06 2.96 1bt3A1 TYR 333 HB3 -0.23 0.10 0.02 -0.04 2.98 2.83 1bt3A1 TYR 333 HD2 -0.25 -0.02 -0.05 -0.04 7.15 6.79 1bt3A1 TYR 333 HE2 0.04 0.01 -0.13 -0.04 6.85 6.73 1bt3A1 ALA 334 H 0.30 0.60 0.15 -0.55 8.40 8.90 1bt3A1 ALA 334 HA 0.08 0.00 0.40 -0.75 4.34 4.07 1bt3A1 ALA 334 HB3 0.12 -0.02 0.03 -0.04 1.41 1.50 1bt3A1 LYS 335 H 0.06 0.06 0.15 -0.55 8.42 8.14 1bt3A1 LYS 335 HA 0.07 0.11 0.59 -0.75 4.32 4.34 1bt3A1 LYS 335 HB2 0.03 -0.05 0.14 -0.04 1.87 1.94 1bt3A1 LYS 335 HB3 0.02 0.01 -0.03 -0.04 1.79 1.76 1bt3A1 LYS 335 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1bt3A1 LYS 335 HG3 0.03 0.03 0.02 -0.04 1.46 1.50 1bt3A1 LYS 335 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1bt3A1 LYS 335 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1bt3A1 LYS 335 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1bt3A1 LYS 335 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1bt3A1 THR 336 H 0.08 0.39 0.24 -0.55 8.28 8.45 1bt3A1 THR 336 HA 0.09 0.08 0.57 -0.75 4.39 4.37 1bt3A1 THR 336 HB 0.22 0.02 -0.25 -0.04 4.32 4.27 1bt3A1 THR 336 HG23 0.28 0.03 -0.10 -0.04 1.22 1.39 1bt3A1 PRO 337 HA -0.03 0.08 0.58 -0.51 4.44 4.56 1bt3A1 PRO 337 HB2 0.02 -0.00 -0.02 -0.04 2.28 2.24 1bt3A1 PRO 337 HB3 -0.01 0.04 0.03 -0.04 2.02 2.03 1bt3A1 PRO 337 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 1bt3A1 PRO 337 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 1bt3A1 PRO 337 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 1bt3A1 PRO 337 HD3 0.07 0.14 0.18 -0.04 3.65 4.00 1bt3A1 LEU 338 H -0.15 0.17 0.07 -0.55 8.37 7.92 1bt3A1 LEU 338 HA -0.27 0.21 0.70 -0.75 4.35 4.22 1bt3A1 LEU 338 HB2 -0.37 0.01 0.20 -0.04 1.64 1.45 1bt3A1 LEU 338 HB3 -1.05 -0.10 0.15 -0.04 1.64 0.60 1bt3A1 LEU 338 HG -0.37 0.04 -0.00 -0.04 1.64 1.27 1bt3A1 LEU 338 HD13 0.12 0.03 -0.08 -0.04 0.93 0.96 1bt3A1 LEU 338 HD23 -0.09 0.02 -0.06 -0.04 0.89 0.72 1bt3A1 PRO 339 HA -0.08 0.07 0.37 -0.51 4.44 4.29 1bt3A1 PRO 339 HB2 0.10 0.09 -0.03 -0.04 2.28 2.39 1bt3A1 PRO 339 HB3 0.03 0.00 0.08 -0.04 2.02 2.08 1bt3A1 PRO 339 HG2 0.08 -0.02 0.09 -0.04 2.03 2.14 1bt3A1 PRO 339 HG3 0.02 -0.04 -0.07 -0.04 2.03 1.91 1bt3A1 PRO 339 HD2 0.18 0.24 0.14 -0.04 3.68 4.20 1bt3A1 PRO 339 HD3 0.03 0.67 -0.33 -0.04 3.65 3.98 1bt3A1 TRP 340 H -0.28 0.11 -0.33 -0.55 7.97 6.92 1bt3A1 TRP 340 HA 0.05 0.13 0.68 -0.75 4.62 4.72 1bt3A1 TRP 340 HB2 0.14 0.04 0.06 -0.04 3.23 3.44 1bt3A1 TRP 340 HB3 0.08 0.00 0.12 -0.04 3.23 3.40 1bt3A1 TRP 340 HD1 0.07 0.26 0.05 -0.04 7.22 7.57 1bt3A1 TRP 340 HE1 0.04 -0.00 -0.06 -0.04 10.20 10.14 1bt3A1 TRP 340 HE3 0.26 -0.00 -0.47 -0.04 7.59 7.33 1bt3A1 TRP 340 HZ2 0.04 0.00 -0.07 -0.04 7.44 7.37 1bt3A1 TRP 340 HZ3 0.04 0.03 -0.16 -0.04 7.13 7.00 1bt3A1 TRP 340 HH2 0.05 0.05 -0.09 -0.04 7.19 7.16 1bt3A1 LEU 341 H -0.75 0.25 -0.37 -0.55 8.37 6.96 1bt3A1 LEU 341 HA 0.10 0.15 0.36 -0.75 4.35 4.20 1bt3A1 LEU 341 HB2 -0.86 0.04 0.10 -0.04 1.64 0.88 1bt3A1 LEU 341 HB3 -0.31 0.00 0.06 -0.04 1.64 1.36 1bt3A1 LEU 341 HG -1.47 -0.03 -0.08 -0.04 1.64 0.02 1bt3A1 LEU 341 HD13 -0.32 0.00 -0.00 -0.04 0.93 0.57 1bt3A1 LEU 341 HD23 0.11 0.02 0.00 -0.04 0.89 0.98