============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 7 0.840 13.821 51.832 -6.666 -99.200 -91.000 PHE 11 1.000 13.661 59.193 -14.725 -99.200 -91.000 PHE 33 1.000 23.108 64.827 -16.883 -99.200 -91.000 TRP 42 1.040 25.532 59.789 -12.931 -99.200 -91.000 TRP6 42 1.020 24.625 59.885 -15.114 -99.200 -91.000 TYR 52 0.840 26.566 38.359 -15.421 -99.200 -91.000 TRP 69 1.040 37.029 50.474 -23.201 -99.200 -91.000 TRP6 69 1.020 34.757 50.428 -22.534 -99.200 -91.000 HIS 70 0.900 38.831 56.929 -27.389 -99.200 -91.000 HIS 78 0.900 32.769 44.191 -35.695 -99.200 -91.000 TYR 92 0.840 15.259 47.847 -33.447 -99.200 -91.000 PHE 98 1.000 26.928 62.196 -38.518 -99.200 -91.000 PHE 124 1.000 27.559 45.706 -36.762 -99.200 -91.000 HIS 129 0.900 34.061 28.652 -44.719 -99.200 -91.000 PHE 153 1.000 14.979 53.961 -34.470 -99.200 -91.000 PHE 155 1.000 9.908 55.410 -43.908 -99.200 -91.000 PHE 157 1.000 15.443 59.866 -34.831 -99.200 -91.000 TYR 161 0.840 13.371 63.376 -32.407 -99.200 -91.000 HIS 170 0.900 19.867 50.839 -52.986 -99.200 -91.000 PHE 182 1.000 18.268 48.694 -46.007 -99.200 -91.000 TYR 194 0.840 5.771 55.266 -40.891 -99.200 -91.000 HIS 216 0.900 24.061 72.321 -47.473 -99.200 -91.000 PHE 218 1.000 22.408 62.601 -49.673 -99.200 -91.000 TYR 227 0.840 26.422 49.293 -48.049 -99.200 -91.000 PHE 250 1.000 16.784 55.447 -29.342 -99.200 -91.000 TYR 254 0.840 16.790 45.985 -22.477 -99.200 -91.000 PHE 257 1.000 19.843 57.966 -25.046 -99.200 -91.000 HIS 263 0.900 35.038 61.284 -28.746 -99.200 -91.000 HIS 289 0.900 14.259 56.933 -24.463 -99.200 -91.000 TYR 295 0.840 16.412 69.251 -14.709 -99.200 -91.000 HIS 304 0.900 24.009 73.529 -29.663 -99.200 -91.000 HIS 312 0.900 36.427 80.276 -20.962 -99.200 -91.000 PHE 326 1.000 33.215 72.935 -24.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3blxM1 ARG 8 HA 0.01 -0.04 0.19 -0.75 4.34 3.74 3blxM1 ARG 8 HB2 0.02 0.08 0.18 -0.04 1.90 2.13 3blxM1 ARG 8 HB3 0.01 -0.02 0.09 -0.04 1.80 1.85 3blxM1 ARG 8 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 3blxM1 ARG 8 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 3blxM1 ARG 8 HD2 0.02 0.06 -0.06 -0.04 3.22 3.20 3blxM1 ARG 8 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 3blxM1 THR 9 H 0.00 0.16 0.10 -0.55 8.28 8.00 3blxM1 THR 9 HA -0.02 0.13 0.77 -0.75 4.39 4.52 3blxM1 THR 9 HB -0.02 0.05 0.15 -0.04 4.32 4.45 3blxM1 THR 9 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.19 3blxM1 LEU 10 H 0.01 -0.10 -0.43 -0.55 8.37 7.30 3blxM1 LEU 10 HA 0.03 0.17 0.31 -0.75 4.35 4.11 3blxM1 LEU 10 HB2 0.01 -0.08 0.05 -0.04 1.64 1.57 3blxM1 LEU 10 HB3 0.03 0.15 -0.02 -0.04 1.64 1.76 3blxM1 LEU 10 HG 0.02 -0.09 -0.06 -0.04 1.64 1.47 3blxM1 LEU 10 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 3blxM1 LEU 10 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 3blxM1 PRO 11 HA 0.09 0.39 0.62 -0.51 4.44 5.03 3blxM1 PRO 11 HB2 0.30 -0.06 0.05 -0.04 2.28 2.53 3blxM1 PRO 11 HB3 0.13 0.02 0.14 -0.04 2.02 2.27 3blxM1 PRO 11 HG2 0.11 0.01 0.08 -0.04 2.03 2.19 3blxM1 PRO 11 HG3 0.10 0.06 0.07 -0.04 2.03 2.21 3blxM1 PRO 11 HD2 0.08 0.02 0.18 -0.04 3.68 3.92 3blxM1 PRO 11 HD3 0.06 0.19 0.17 -0.04 3.65 4.04 3blxM1 LYS 12 H 0.03 0.27 0.40 -0.55 8.42 8.57 3blxM1 LYS 12 HA -0.15 0.01 0.50 -0.75 4.32 3.93 3blxM1 LYS 12 HB2 -0.01 0.11 0.23 -0.04 1.87 2.16 3blxM1 LYS 12 HB3 -0.04 -0.04 0.28 -0.04 1.79 1.95 3blxM1 LYS 12 HG2 -0.04 -0.09 -0.01 -0.04 1.46 1.28 3blxM1 LYS 12 HG3 -0.38 -0.04 -0.06 -0.04 1.46 0.95 3blxM1 LYS 12 HD2 -0.09 -0.03 0.05 -0.04 1.69 1.57 3blxM1 LYS 12 HD3 -0.02 0.31 0.03 -0.04 1.68 1.96 3blxM1 LYS 12 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 3blxM1 LYS 12 HE3 0.13 -0.07 -0.02 -0.04 2.99 2.99 3blxM1 LYS 13 H -0.43 0.18 0.23 -0.55 8.42 7.85 3blxM1 LYS 13 HA -0.30 0.18 0.73 -0.75 4.32 4.18 3blxM1 LYS 13 HB2 -0.22 0.27 -0.34 -0.04 1.87 1.54 3blxM1 LYS 13 HB3 -0.25 -0.07 -0.01 -0.04 1.79 1.41 3blxM1 LYS 13 HG2 -0.41 -0.19 -0.28 -0.04 1.46 0.53 3blxM1 LYS 13 HG3 -0.93 0.04 -0.22 -0.04 1.46 0.31 3blxM1 LYS 13 HD2 -0.50 0.10 -0.09 -0.04 1.69 1.16 3blxM1 LYS 13 HD3 -0.34 -0.11 -0.13 -0.04 1.68 1.06 3blxM1 LYS 13 HE2 -0.63 -0.11 -0.24 -0.04 2.99 1.96 3blxM1 LYS 13 HE3 -2.24 0.06 -0.11 -0.04 2.99 0.66 3blxM1 TYR 14 H -0.14 0.58 0.11 -0.55 8.29 8.29 3blxM1 TYR 14 HA -0.07 0.12 0.76 -0.75 4.56 4.62 3blxM1 TYR 14 HB2 -0.05 0.06 0.04 -0.04 3.06 3.07 3blxM1 TYR 14 HB3 -0.04 -0.03 0.03 -0.04 2.98 2.90 3blxM1 TYR 14 HD2 -0.03 -0.01 0.05 -0.04 7.15 7.13 3blxM1 TYR 14 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 3blxM1 GLY 15 H 0.07 0.19 0.12 -0.55 8.43 8.26 3blxM1 GLY 15 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 3blxM1 GLY 15 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 3blxM1 GLY 16 H -0.10 -0.01 -0.60 -0.55 8.43 7.18 3blxM1 GLY 16 HA2 -0.20 0.00 0.20 -0.51 4.01 3.50 3blxM1 GLY 16 HA3 -0.10 0.10 0.45 -0.51 4.01 3.94 3blxM1 ARG 17 H -0.13 0.55 -0.27 -0.55 8.46 8.06 3blxM1 ARG 17 HA -0.14 0.33 0.98 -0.75 4.34 4.77 3blxM1 ARG 17 HB2 -0.04 -0.01 0.03 -0.04 1.90 1.84 3blxM1 ARG 17 HB3 -0.07 -0.03 -0.20 -0.04 1.80 1.46 3blxM1 ARG 17 HG2 -0.07 0.07 -0.18 -0.04 1.67 1.45 3blxM1 ARG 17 HG3 -0.05 0.10 -0.44 -0.04 1.67 1.24 3blxM1 ARG 17 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 3blxM1 ARG 17 HD3 -0.03 -0.06 -0.11 -0.04 3.22 2.98 3blxM1 PHE 18 H -0.08 0.38 0.19 -0.55 8.34 8.28 3blxM1 PHE 18 HA -0.11 0.22 0.55 -0.75 4.62 4.53 3blxM1 PHE 18 HB2 -0.15 -0.07 0.14 -0.04 3.15 3.03 3blxM1 PHE 18 HB3 -0.09 0.05 -0.08 -0.04 3.06 2.89 3blxM1 PHE 18 HD2 -0.09 0.10 0.01 -0.04 7.28 7.26 3blxM1 PHE 18 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.28 3blxM1 PHE 18 HZ -0.03 0.08 0.04 -0.04 7.32 7.37 3blxM1 THR 19 H -0.00 0.59 0.26 -0.55 8.28 8.58 3blxM1 THR 19 HA -0.04 0.24 0.97 -0.75 4.39 4.81 3blxM1 THR 19 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 3blxM1 THR 19 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.02 3blxM1 VAL 20 H -0.09 0.44 0.13 -0.55 8.24 8.17 3blxM1 VAL 20 HA 0.07 0.31 1.16 -0.75 4.13 4.92 3blxM1 VAL 20 HB 0.07 0.05 -0.10 -0.04 2.12 2.09 3blxM1 VAL 20 HG13 -0.15 0.01 -0.28 -0.04 0.97 0.51 3blxM1 VAL 20 HG23 0.28 0.01 -0.31 -0.04 0.95 0.89 3blxM1 THR 21 H 0.11 0.59 0.32 -0.55 8.28 8.75 3blxM1 THR 21 HA 0.13 0.16 0.57 -0.75 4.39 4.49 3blxM1 THR 21 HB 0.07 -0.02 0.15 -0.04 4.32 4.48 3blxM1 THR 21 HG23 0.05 -0.00 -0.11 -0.04 1.22 1.11 3blxM1 LEU 22 H 0.13 0.50 0.23 -0.55 8.37 8.67 3blxM1 LEU 22 HA 0.04 0.30 1.00 -0.75 4.35 4.93 3blxM1 LEU 22 HB2 0.23 0.07 -0.10 -0.04 1.64 1.80 3blxM1 LEU 22 HB3 0.03 -0.13 0.08 -0.04 1.64 1.58 3blxM1 LEU 22 HG -0.24 -0.08 -0.23 -0.04 1.64 1.05 3blxM1 LEU 22 HD13 -0.44 0.06 -0.06 -0.04 0.93 0.46 3blxM1 LEU 22 HD23 -0.85 -0.01 -0.08 -0.04 0.89 -0.09 3blxM1 ILE 23 H -0.03 0.83 0.28 -0.55 8.25 8.78 3blxM1 ILE 23 HA 0.02 0.29 1.04 -0.75 4.18 4.78 3blxM1 ILE 23 HB 0.05 -0.00 0.20 -0.04 1.89 2.09 3blxM1 ILE 23 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 3blxM1 ILE 23 HG13 0.04 -0.03 -0.37 -0.04 1.21 0.81 3blxM1 ILE 23 HG23 0.25 -0.02 -0.12 -0.04 0.93 0.99 3blxM1 ILE 23 HD13 0.04 0.01 -0.13 -0.04 0.88 0.75 3blxM1 PRO 24 HA -0.24 0.07 0.14 -0.51 4.44 3.89 3blxM1 PRO 24 HB2 -0.21 0.07 -0.10 -0.04 2.28 2.00 3blxM1 PRO 24 HB3 -0.21 0.02 -0.05 -0.04 2.02 1.74 3blxM1 PRO 24 HG2 -0.11 0.05 -0.00 -0.04 2.03 1.93 3blxM1 PRO 24 HG3 -0.16 0.04 -0.07 -0.04 2.03 1.81 3blxM1 PRO 24 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 3blxM1 PRO 24 HD3 -0.05 0.33 0.22 -0.04 3.65 4.12 3blxM1 GLY 25 H -0.36 0.17 -0.05 -0.55 8.43 7.64 3blxM1 GLY 25 HA2 -2.68 -0.03 0.13 -0.51 4.01 0.92 3blxM1 GLY 25 HA3 -1.30 0.18 0.64 -0.51 4.01 3.02 3blxM1 ASP 26 H -1.03 0.63 0.39 -0.55 8.40 7.85 3blxM1 ASP 26 HA -0.24 0.21 0.57 -0.75 4.63 4.42 3blxM1 ASP 26 HB2 -0.04 -0.02 0.27 -0.04 2.71 2.88 3blxM1 ASP 26 HB3 -0.21 -0.00 0.23 -0.04 2.70 2.68 3blxM1 GLY 27 H -0.08 0.16 0.18 -0.55 8.43 8.15 3blxM1 GLY 27 HA2 -0.09 0.15 0.37 -0.51 4.01 3.93 3blxM1 GLY 27 HA3 -0.08 0.10 0.36 -0.51 4.01 3.88 3blxM1 VAL 28 H -0.13 0.10 -0.03 -0.55 8.24 7.63 3blxM1 VAL 28 HA -0.11 0.07 0.53 -0.75 4.13 3.87 3blxM1 VAL 28 HB -0.26 -0.01 0.05 -0.04 2.12 1.85 3blxM1 VAL 28 HG13 -0.12 0.03 -0.09 -0.04 0.97 0.74 3blxM1 VAL 28 HG23 -0.21 0.03 -0.01 -0.04 0.95 0.72 3blxM1 GLY 29 H -0.16 0.03 -0.21 -0.55 8.43 7.54 3blxM1 GLY 29 HA2 -0.22 -0.01 0.58 -0.51 4.01 3.85 3blxM1 GLY 29 HA3 -0.33 0.22 0.44 -0.51 4.01 3.84 3blxM1 LYS 30 H -0.20 0.50 -0.40 -0.55 8.42 7.77 3blxM1 LYS 30 HA -0.19 0.02 0.29 -0.75 4.32 3.68 3blxM1 LYS 30 HB2 -0.16 0.10 -0.04 -0.04 1.87 1.74 3blxM1 LYS 30 HB3 -0.12 0.08 0.08 -0.04 1.79 1.79 3blxM1 LYS 30 HG2 -0.10 -0.02 -0.12 -0.04 1.46 1.18 3blxM1 LYS 30 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.28 3blxM1 LYS 30 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.53 3blxM1 LYS 30 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 3blxM1 LYS 30 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.89 3blxM1 LYS 30 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3blxM1 GLU 31 H -0.12 0.33 -0.17 -0.55 8.60 8.10 3blxM1 GLU 31 HA -0.08 0.05 0.44 -0.75 4.29 3.95 3blxM1 GLU 31 HB2 -0.08 0.08 0.23 -0.04 2.09 2.28 3blxM1 GLU 31 HB3 -0.05 -0.07 0.04 -0.04 1.99 1.88 3blxM1 GLU 31 HG2 -0.05 -0.01 0.10 -0.04 2.34 2.33 3blxM1 GLU 31 HG3 -0.08 0.28 0.14 -0.04 2.34 2.65 3blxM1 ILE 32 H -0.11 0.56 -0.02 -0.55 8.25 8.14 3blxM1 ILE 32 HA -0.05 0.02 0.41 -0.75 4.18 3.81 3blxM1 ILE 32 HB -0.04 -0.05 0.11 -0.04 1.89 1.86 3blxM1 ILE 32 HG12 -0.17 0.15 0.23 -0.04 1.49 1.67 3blxM1 ILE 32 HG13 -0.15 0.05 -0.14 -0.04 1.21 0.93 3blxM1 ILE 32 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.79 3blxM1 ILE 32 HD13 -0.25 -0.04 -0.00 -0.04 0.88 0.54 3blxM1 THR 33 H -0.17 0.68 -0.17 -0.55 8.28 8.06 3blxM1 THR 33 HA -0.26 0.03 0.46 -0.75 4.39 3.86 3blxM1 THR 33 HB -0.22 0.15 0.18 -0.04 4.32 4.39 3blxM1 THR 33 HG23 -0.32 -0.01 -0.21 -0.04 1.22 0.63 3blxM1 ASP 34 H -0.16 0.57 -0.19 -0.55 8.40 8.07 3blxM1 ASP 34 HA -0.19 -0.00 0.37 -0.75 4.63 4.05 3blxM1 ASP 34 HB2 -0.09 0.12 0.19 -0.04 2.71 2.89 3blxM1 ASP 34 HB3 -0.08 -0.06 0.04 -0.04 2.70 2.56 3blxM1 SER 35 H -0.10 0.41 -0.21 -0.55 8.46 8.02 3blxM1 SER 35 HA -0.04 -0.01 0.44 -0.75 4.49 4.13 3blxM1 SER 35 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 3blxM1 SER 35 HB3 -0.05 0.25 0.17 -0.04 3.93 4.26 3blxM1 VAL 36 H -0.18 0.39 -0.30 -0.55 8.24 7.60 3blxM1 VAL 36 HA -0.12 0.03 0.43 -0.75 4.13 3.71 3blxM1 VAL 36 HB -0.38 0.15 0.13 -0.04 2.12 1.99 3blxM1 VAL 36 HG13 -0.77 -0.00 -0.18 -0.04 0.97 -0.02 3blxM1 VAL 36 HG23 -0.16 0.02 -0.12 -0.04 0.95 0.64 3blxM1 ARG 37 H -0.33 0.54 0.01 -0.55 8.46 8.12 3blxM1 ARG 37 HA -0.07 0.03 0.42 -0.75 4.34 3.97 3blxM1 ARG 37 HB2 -0.24 0.02 0.19 -0.04 1.90 1.83 3blxM1 ARG 37 HB3 -0.08 -0.00 -0.03 -0.04 1.80 1.65 3blxM1 ARG 37 HG2 -0.57 0.01 0.04 -0.04 1.67 1.11 3blxM1 ARG 37 HG3 -0.81 0.01 -0.01 -0.04 1.67 0.81 3blxM1 ARG 37 HD2 -0.11 0.01 -0.01 -0.04 3.22 3.07 3blxM1 ARG 37 HD3 -0.16 0.00 -0.01 -0.04 3.22 3.01 3blxM1 THR 38 H -0.05 0.64 -0.24 -0.55 8.28 8.08 3blxM1 THR 38 HA 0.04 0.00 0.34 -0.75 4.39 4.03 3blxM1 THR 38 HB -0.01 0.11 0.16 -0.04 4.32 4.53 3blxM1 THR 38 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 3blxM1 ILE 39 H 0.04 0.61 0.02 -0.55 8.25 8.37 3blxM1 ILE 39 HA 0.07 0.01 0.44 -0.75 4.18 3.95 3blxM1 ILE 39 HB 0.18 0.07 0.11 -0.04 1.89 2.21 3blxM1 ILE 39 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 3blxM1 ILE 39 HG13 0.00 0.25 0.16 -0.04 1.21 1.59 3blxM1 ILE 39 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.89 3blxM1 ILE 39 HD13 -0.02 -0.04 -0.05 -0.04 0.88 0.72 3blxM1 PHE 40 H 0.35 0.51 -0.42 -0.55 8.34 8.22 3blxM1 PHE 40 HA 0.05 0.01 0.42 -0.75 4.62 4.34 3blxM1 PHE 40 HB2 0.29 0.14 0.17 -0.04 3.15 3.71 3blxM1 PHE 40 HB3 0.20 -0.00 -0.01 -0.04 3.06 3.20 3blxM1 PHE 40 HD2 0.11 -0.02 -0.13 -0.04 7.28 7.21 3blxM1 PHE 40 HE2 0.05 -0.00 -0.11 -0.04 7.38 7.27 3blxM1 PHE 40 HZ 0.04 0.05 -0.11 -0.04 7.32 7.25 3blxM1 GLU 41 H 0.23 0.63 0.11 -0.55 8.60 9.03 3blxM1 GLU 41 HA 0.10 0.06 0.57 -0.75 4.29 4.26 3blxM1 GLU 41 HB2 0.08 -0.04 0.10 -0.04 2.09 2.20 3blxM1 GLU 41 HB3 0.14 0.02 0.16 -0.04 1.99 2.27 3blxM1 GLU 41 HG2 0.09 0.14 0.23 -0.04 2.34 2.76 3blxM1 GLU 41 HG3 0.06 0.04 -0.15 -0.04 2.34 2.25 3blxM1 ALA 42 H 0.09 0.46 -0.28 -0.55 8.40 8.13 3blxM1 ALA 42 HA 0.04 0.02 0.39 -0.75 4.34 4.03 3blxM1 ALA 42 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3blxM1 GLU 43 H 0.05 0.29 -0.38 -0.55 8.60 8.02 3blxM1 GLU 43 HA 0.05 0.10 0.59 -0.75 4.29 4.28 3blxM1 GLU 43 HB2 0.04 0.08 0.08 -0.04 2.09 2.25 3blxM1 GLU 43 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.93 3blxM1 GLU 43 HG2 0.17 -0.10 0.01 -0.04 2.34 2.39 3blxM1 GLU 43 HG3 0.27 0.01 0.08 -0.04 2.34 2.65 3blxM1 ASN 44 H 0.03 0.16 -0.57 -0.55 8.53 7.61 3blxM1 ASN 44 HA 0.00 0.03 0.35 -0.75 4.76 4.40 3blxM1 ASN 44 HB2 0.03 0.02 -0.21 -0.04 2.88 2.69 3blxM1 ASN 44 HB3 0.05 0.04 0.18 -0.04 2.79 3.02 3blxM1 ASN 44 HD21 0.01 -0.06 0.01 -0.04 7.03 6.94 3blxM1 ASN 44 HD22 0.03 0.00 0.05 -0.04 7.74 7.78 3blxM1 ILE 45 H -0.15 0.33 0.03 -0.55 8.25 7.92 3blxM1 ILE 45 HA -0.60 0.16 0.57 -0.75 4.18 3.57 3blxM1 ILE 45 HB -0.48 -0.03 0.07 -0.04 1.89 1.42 3blxM1 ILE 45 HG12 -1.62 -0.01 -0.06 -0.04 1.49 -0.25 3blxM1 ILE 45 HG13 -0.45 0.04 -0.18 -0.04 1.21 0.59 3blxM1 ILE 45 HG23 -0.65 -0.03 -0.17 -0.04 0.93 0.05 3blxM1 ILE 45 HD13 -0.99 -0.03 -0.06 -0.04 0.88 -0.24 3blxM1 PRO 46 HA -0.09 0.09 0.33 -0.51 4.44 4.26 3blxM1 PRO 46 HB2 -0.02 -0.01 0.40 -0.04 2.28 2.61 3blxM1 PRO 46 HB3 -0.06 0.12 0.22 -0.04 2.02 2.25 3blxM1 PRO 46 HG2 -0.00 0.00 0.15 -0.04 2.03 2.13 3blxM1 PRO 46 HG3 -0.03 0.07 0.15 -0.04 2.03 2.18 3blxM1 PRO 46 HD2 -0.36 0.01 0.11 -0.04 3.68 3.40 3blxM1 PRO 46 HD3 -0.43 0.18 0.29 -0.04 3.65 3.65 3blxM1 ILE 47 H -0.18 0.74 0.08 -0.55 8.25 8.34 3blxM1 ILE 47 HA -0.15 0.33 0.97 -0.75 4.18 4.57 3blxM1 ILE 47 HB -0.35 -0.05 -0.09 -0.04 1.89 1.36 3blxM1 ILE 47 HG12 -0.11 0.11 -0.13 -0.04 1.49 1.32 3blxM1 ILE 47 HG13 -0.18 -0.10 -0.57 -0.04 1.21 0.33 3blxM1 ILE 47 HG23 -1.09 -0.03 -0.30 -0.04 0.93 -0.53 3blxM1 ILE 47 HD13 -0.12 -0.02 -0.15 -0.04 0.88 0.54 3blxM1 ASP 48 H -0.21 0.84 0.23 -0.55 8.40 8.71 3blxM1 ASP 48 HA -0.22 0.09 0.90 -0.75 4.63 4.65 3blxM1 ASP 48 HB2 -0.05 0.05 0.05 -0.04 2.71 2.72 3blxM1 ASP 48 HB3 -0.02 0.00 -0.03 -0.04 2.70 2.61 3blxM1 TRP 49 H -0.16 0.12 0.09 -0.55 7.97 7.46 3blxM1 TRP 49 HA 0.02 0.26 0.66 -0.75 4.62 4.81 3blxM1 TRP 49 HB2 0.00 -0.05 0.07 -0.04 3.23 3.21 3blxM1 TRP 49 HB3 -0.01 -0.03 -0.03 -0.04 3.23 3.12 3blxM1 TRP 49 HD1 0.01 -0.01 0.04 -0.04 7.22 7.22 3blxM1 TRP 49 HE1 0.03 0.04 0.00 -0.04 10.20 10.23 3blxM1 TRP 49 HE3 -0.02 0.12 -0.20 -0.04 7.59 7.45 3blxM1 TRP 49 HZ2 -0.34 0.02 -0.14 -0.04 7.44 6.94 3blxM1 TRP 49 HZ3 -0.07 0.02 -0.17 -0.04 7.13 6.87 3blxM1 TRP 49 HH2 -0.39 -0.00 -0.13 -0.04 7.19 6.63 3blxM1 GLU 50 H 0.23 0.65 0.12 -0.55 8.60 9.04 3blxM1 GLU 50 HA 0.11 0.14 0.76 -0.75 4.29 4.54 3blxM1 GLU 50 HB2 0.08 0.06 -0.03 -0.04 2.09 2.16 3blxM1 GLU 50 HB3 0.10 -0.03 0.07 -0.04 1.99 2.09 3blxM1 GLU 50 HG2 0.06 -0.05 -0.12 -0.04 2.34 2.19 3blxM1 GLU 50 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 3blxM1 THR 51 H 0.12 0.19 -0.13 -0.55 8.28 7.91 3blxM1 THR 51 HA 0.07 0.21 0.75 -0.75 4.39 4.66 3blxM1 THR 51 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3blxM1 THR 51 HG23 0.08 0.01 0.01 -0.04 1.22 1.28 3blxM1 ILE 52 H 0.03 0.75 0.46 -0.55 8.25 8.95 3blxM1 ILE 52 HA 0.05 0.20 1.03 -0.75 4.18 4.69 3blxM1 ILE 52 HB 0.06 -0.07 0.04 -0.04 1.89 1.87 3blxM1 ILE 52 HG12 0.05 0.10 -0.04 -0.04 1.49 1.57 3blxM1 ILE 52 HG13 0.03 -0.04 -0.07 -0.04 1.21 1.09 3blxM1 ILE 52 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.64 3blxM1 ILE 52 HD13 0.04 0.03 -0.19 -0.04 0.88 0.72 3blxM1 ASN 53 H 0.05 0.24 0.17 -0.55 8.53 8.44 3blxM1 ASN 53 HA 0.11 0.14 0.93 -0.75 4.76 5.18 3blxM1 ASN 53 HB2 0.04 0.04 0.04 -0.04 2.88 2.96 3blxM1 ASN 53 HB3 0.06 -0.02 0.00 -0.04 2.79 2.80 3blxM1 ASN 53 HD21 0.00 0.02 -0.11 -0.04 7.03 6.90 3blxM1 ASN 53 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 3blxM1 ILE 54 H 0.14 0.20 0.06 -0.55 8.25 8.10 3blxM1 ILE 54 HA 0.05 0.08 0.08 -0.75 4.18 3.64 3blxM1 ILE 54 HB 0.07 0.02 0.01 -0.04 1.89 1.95 3blxM1 ILE 54 HG12 0.34 0.04 -0.13 -0.04 1.49 1.70 3blxM1 ILE 54 HG13 0.17 0.07 -0.29 -0.04 1.21 1.12 3blxM1 ILE 54 HG23 -0.08 0.01 -0.31 -0.04 0.93 0.51 3blxM1 ILE 54 HD13 0.51 -0.01 0.10 -0.04 0.88 1.44 3blxM1 LYS 60 HA -0.02 -0.05 0.27 -0.75 4.32 3.76 3blxM1 LYS 60 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 3blxM1 LYS 60 HB3 -0.03 0.03 0.02 -0.04 1.79 1.78 3blxM1 LYS 60 HG2 -0.03 0.05 -0.08 -0.04 1.46 1.36 3blxM1 LYS 60 HG3 -0.01 -0.05 0.06 -0.04 1.46 1.42 3blxM1 LYS 60 HD2 -0.03 0.04 0.00 -0.04 1.69 1.66 3blxM1 LYS 60 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 3blxM1 LYS 60 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 3blxM1 LYS 60 HE3 -0.03 -0.05 0.05 -0.04 2.99 2.92 3blxM1 GLU 61 H -0.00 0.25 0.10 -0.55 8.60 8.40 3blxM1 GLU 61 HA 0.03 0.14 0.53 -0.75 4.29 4.23 3blxM1 GLU 61 HB2 0.02 0.03 -0.05 -0.04 2.09 2.05 3blxM1 GLU 61 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 3blxM1 GLU 61 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 3blxM1 GLU 61 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 3blxM1 GLY 62 H 0.02 0.08 -0.06 -0.55 8.43 7.92 3blxM1 GLY 62 HA2 0.05 0.33 0.49 -0.51 4.01 4.38 3blxM1 GLY 62 HA3 0.03 -0.25 0.32 -0.51 4.01 3.60 3blxM1 VAL 63 H -0.01 0.08 -0.15 -0.55 8.24 7.60 3blxM1 VAL 63 HA -0.04 0.08 0.43 -0.75 4.13 3.85 3blxM1 VAL 63 HB -0.02 0.10 0.06 -0.04 2.12 2.22 3blxM1 VAL 63 HG13 -0.04 0.04 -0.21 -0.04 0.97 0.71 3blxM1 VAL 63 HG23 -0.12 -0.04 -0.08 -0.04 0.95 0.67 3blxM1 TYR 64 H 0.14 0.47 -0.16 -0.55 8.29 8.18 3blxM1 TYR 64 HA -0.03 0.06 0.48 -0.75 4.56 4.32 3blxM1 TYR 64 HB2 -0.02 0.03 0.12 -0.04 3.06 3.15 3blxM1 TYR 64 HB3 -0.02 0.06 0.14 -0.04 2.98 3.13 3blxM1 TYR 64 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 3blxM1 TYR 64 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 3blxM1 GLU 65 H 0.11 0.28 -0.44 -0.55 8.60 8.00 3blxM1 GLU 65 HA -0.12 0.05 0.27 -0.75 4.29 3.74 3blxM1 GLU 65 HB2 0.06 0.04 0.16 -0.04 2.09 2.31 3blxM1 GLU 65 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 3blxM1 GLU 65 HG2 0.19 0.17 0.11 -0.04 2.34 2.77 3blxM1 GLU 65 HG3 0.08 -0.03 0.04 -0.04 2.34 2.40 3blxM1 ALA 66 H -0.03 0.28 -0.44 -0.55 8.40 7.66 3blxM1 ALA 66 HA -0.02 0.10 0.47 -0.75 4.34 4.14 3blxM1 ALA 66 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 3blxM1 VAL 67 H -0.11 0.52 -0.08 -0.55 8.24 8.03 3blxM1 VAL 67 HA -0.15 0.05 0.42 -0.75 4.13 3.70 3blxM1 VAL 67 HB -0.17 0.09 0.17 -0.04 2.12 2.18 3blxM1 VAL 67 HG13 -0.14 0.00 -0.16 -0.04 0.97 0.63 3blxM1 VAL 67 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 3blxM1 GLU 68 H -0.30 0.63 -0.07 -0.55 8.60 8.31 3blxM1 GLU 68 HA -0.18 0.04 0.31 -0.75 4.29 3.71 3blxM1 GLU 68 HB2 -0.58 0.18 0.11 -0.04 2.09 1.75 3blxM1 GLU 68 HB3 -0.20 0.04 -0.03 -0.04 1.99 1.76 3blxM1 GLU 68 HG2 -0.28 -0.03 -0.02 -0.04 2.34 1.97 3blxM1 GLU 68 HG3 -0.12 0.02 -0.01 -0.04 2.34 2.19 3blxM1 SER 69 H -0.09 0.36 -0.42 -0.55 8.46 7.76 3blxM1 SER 69 HA -0.01 0.02 0.43 -0.75 4.49 4.19 3blxM1 SER 69 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 3blxM1 SER 69 HB3 -0.01 0.05 0.16 -0.04 3.93 4.08 3blxM1 LEU 70 H -0.08 0.53 -0.22 -0.55 8.37 8.06 3blxM1 LEU 70 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 3blxM1 LEU 70 HB2 -0.16 0.11 0.16 -0.04 1.64 1.70 3blxM1 LEU 70 HB3 -0.21 -0.00 -0.08 -0.04 1.64 1.31 3blxM1 LEU 70 HG -0.03 -0.03 -0.05 -0.04 1.64 1.50 3blxM1 LEU 70 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3blxM1 LEU 70 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.62 3blxM1 LYS 71 H -0.11 0.55 -0.17 -0.55 8.42 8.14 3blxM1 LYS 71 HA 0.12 0.05 0.35 -0.75 4.32 4.09 3blxM1 LYS 71 HB2 -0.06 0.06 0.12 -0.04 1.87 1.95 3blxM1 LYS 71 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 3blxM1 LYS 71 HG2 0.03 0.01 -0.01 -0.04 1.46 1.44 3blxM1 LYS 71 HG3 -0.23 -0.02 -0.06 -0.04 1.46 1.10 3blxM1 LYS 71 HD2 -0.12 -0.07 -0.16 -0.04 1.69 1.29 3blxM1 LYS 71 HD3 -0.10 -0.04 -0.15 -0.04 1.68 1.35 3blxM1 LYS 71 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.91 3blxM1 LYS 71 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 3blxM1 ARG 72 H 0.02 0.27 -0.32 -0.55 8.46 7.88 3blxM1 ARG 72 HA 0.06 0.08 0.56 -0.75 4.34 4.28 3blxM1 ARG 72 HB2 0.03 0.08 0.19 -0.04 1.90 2.16 3blxM1 ARG 72 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 3blxM1 ARG 72 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.63 3blxM1 ARG 72 HG3 0.01 0.22 0.07 -0.04 1.67 1.93 3blxM1 ARG 72 HD2 0.04 -0.02 0.00 -0.04 3.22 3.21 3blxM1 ARG 72 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.11 3blxM1 ASN 73 H 0.06 0.48 0.09 -0.55 8.53 8.61 3blxM1 ASN 73 HA 0.05 0.03 0.73 -0.75 4.76 4.81 3blxM1 ASN 73 HB2 0.07 -0.04 0.19 -0.04 2.88 3.06 3blxM1 ASN 73 HB3 0.07 0.22 0.30 -0.04 2.79 3.33 3blxM1 ASN 73 HD21 0.06 -0.09 -0.08 -0.04 7.03 6.88 3blxM1 ASN 73 HD22 0.07 -0.10 -0.11 -0.04 7.74 7.55 3blxM1 LYS 74 H 0.15 0.64 0.08 -0.55 8.42 8.74 3blxM1 LYS 74 HA 0.41 0.06 0.40 -0.75 4.32 4.43 3blxM1 LYS 74 HB2 0.11 0.03 0.15 -0.04 1.87 2.12 3blxM1 LYS 74 HB3 0.09 0.15 0.17 -0.04 1.79 2.16 3blxM1 LYS 74 HG2 0.09 -0.04 -0.77 -0.04 1.46 0.70 3blxM1 LYS 74 HG3 0.04 0.10 -0.52 -0.04 1.46 1.05 3blxM1 LYS 74 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3blxM1 LYS 74 HD3 0.27 0.07 -0.19 -0.04 1.68 1.79 3blxM1 LYS 74 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.78 3blxM1 LYS 74 HE3 0.08 -0.17 0.02 -0.04 2.99 2.89 3blxM1 ILE 75 H 0.12 0.19 -0.55 -0.55 8.25 7.45 3blxM1 ILE 75 HA 0.15 0.27 1.09 -0.75 4.18 4.93 3blxM1 ILE 75 HB 0.09 -0.01 0.08 -0.04 1.89 2.00 3blxM1 ILE 75 HG12 0.14 0.07 -0.16 -0.04 1.49 1.50 3blxM1 ILE 75 HG13 0.11 -0.01 -0.03 -0.04 1.21 1.24 3blxM1 ILE 75 HG23 0.18 -0.02 -0.06 -0.04 0.93 0.99 3blxM1 ILE 75 HD13 0.31 0.04 -0.01 -0.04 0.88 1.17 3blxM1 GLY 76 H 0.16 0.38 0.30 -0.55 8.43 8.72 3blxM1 GLY 76 HA2 0.12 0.23 0.96 -0.51 4.01 4.82 3blxM1 GLY 76 HA3 0.07 -0.04 0.24 -0.51 4.01 3.77 3blxM1 LEU 77 H 0.12 0.75 0.31 -0.55 8.37 9.01 3blxM1 LEU 77 HA 0.10 0.21 0.90 -0.75 4.35 4.80 3blxM1 LEU 77 HB2 0.21 0.04 0.00 -0.04 1.64 1.85 3blxM1 LEU 77 HB3 -0.07 -0.11 0.04 -0.04 1.64 1.45 3blxM1 LEU 77 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 3blxM1 LEU 77 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.53 3blxM1 LEU 77 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.82 3blxM1 LYS 78 H -0.01 0.71 0.28 -0.55 8.42 8.84 3blxM1 LYS 78 HA -0.05 0.13 1.02 -0.75 4.32 4.67 3blxM1 LYS 78 HB2 0.01 -0.07 -0.20 -0.04 1.87 1.57 3blxM1 LYS 78 HB3 -0.02 0.12 -0.05 -0.04 1.79 1.80 3blxM1 LYS 78 HG2 0.00 0.10 -0.22 -0.04 1.46 1.30 3blxM1 LYS 78 HG3 0.06 -0.03 -0.10 -0.04 1.46 1.35 3blxM1 LYS 78 HD2 0.10 -0.11 -0.13 -0.04 1.69 1.50 3blxM1 LYS 78 HD3 -0.00 0.02 -0.17 -0.04 1.68 1.49 3blxM1 LYS 78 HE2 0.01 -0.08 -0.15 -0.04 2.99 2.73 3blxM1 LYS 78 HE3 -0.01 0.07 -0.14 -0.04 2.99 2.86 3blxM1 GLY 79 H -0.16 0.77 0.23 -0.55 8.43 8.72 3blxM1 GLY 79 HA2 -0.18 0.06 0.64 -0.51 4.01 4.01 3blxM1 GLY 79 HA3 -0.27 0.24 0.47 -0.51 4.01 3.94 3blxM1 LEU 80 H -0.33 0.08 0.26 -0.55 8.37 7.83 3blxM1 LEU 80 HA -0.15 0.31 0.97 -0.75 4.35 4.73 3blxM1 LEU 80 HB2 -0.31 -0.14 -0.03 -0.04 1.64 1.12 3blxM1 LEU 80 HB3 -0.65 0.10 -0.22 -0.04 1.64 0.83 3blxM1 LEU 80 HG -0.30 0.07 -0.35 -0.04 1.64 1.01 3blxM1 LEU 80 HD13 -0.10 0.08 -0.33 -0.04 0.93 0.53 3blxM1 LEU 80 HD23 -0.46 -0.03 -0.12 -0.04 0.89 0.24 3blxM1 TRP 81 H 0.26 0.32 0.15 -0.55 7.97 8.15 3blxM1 TRP 81 HA 0.01 0.02 0.61 -0.75 4.62 4.50 3blxM1 TRP 81 HB2 -0.05 0.05 0.17 -0.04 3.23 3.35 3blxM1 TRP 81 HB3 -0.01 -0.11 0.07 -0.04 3.23 3.13 3blxM1 TRP 81 HD1 0.00 -0.00 0.05 -0.04 7.22 7.24 3blxM1 TRP 81 HE1 -0.01 0.08 -0.09 -0.04 10.20 10.14 3blxM1 TRP 81 HE3 -0.07 0.04 -0.12 -0.04 7.59 7.40 3blxM1 TRP 81 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.36 3blxM1 TRP 81 HZ3 -0.06 0.14 -0.19 -0.04 7.13 6.99 3blxM1 TRP 81 HH2 -0.04 0.07 -0.13 -0.04 7.19 7.05 3blxM1 HIS 82 H 0.30 0.08 0.03 -0.55 8.41 8.27 3blxM1 HIS 82 HA 0.08 0.36 0.77 -0.75 4.63 5.09 3blxM1 HIS 82 HB2 0.03 -0.06 0.14 -0.04 3.26 3.33 3blxM1 HIS 82 HB3 0.04 0.10 0.19 -0.04 3.20 3.49 3blxM1 HIS 82 HD2 0.06 0.18 -0.23 -0.04 6.97 6.93 3blxM1 HIS 82 HE1 -0.21 -0.14 -0.14 -0.04 7.75 7.21 3blxM1 THR 83 H 0.22 -0.10 -0.43 -0.55 8.28 7.42 3blxM1 THR 83 HA 0.09 0.22 0.70 -0.75 4.39 4.65 3blxM1 THR 83 HB 0.04 0.05 0.11 -0.04 4.32 4.48 3blxM1 THR 83 HG23 0.12 0.01 0.03 -0.04 1.22 1.34 3blxM1 PRO 84 HA 0.05 0.18 0.35 -0.51 4.44 4.52 3blxM1 PRO 84 HB2 0.03 0.00 -0.04 -0.04 2.28 2.23 3blxM1 PRO 84 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 3blxM1 PRO 84 HG2 0.02 0.05 0.06 -0.04 2.03 2.13 3blxM1 PRO 84 HG3 0.04 0.12 0.06 -0.04 2.03 2.20 3blxM1 PRO 84 HD2 0.03 0.03 0.18 -0.04 3.68 3.88 3blxM1 PRO 84 HD3 0.05 0.18 0.23 -0.04 3.65 4.07 3blxM1 ALA 85 H 0.03 0.07 -0.25 -0.55 8.40 7.71 3blxM1 ALA 85 HA 0.08 0.10 0.33 -0.75 4.34 4.09 3blxM1 ALA 85 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27 3blxM1 ASP 86 H 0.03 0.01 -0.18 -0.55 8.40 7.72 3blxM1 ASP 86 HA 0.01 0.13 0.36 -0.75 4.63 4.37 3blxM1 ASP 86 HB2 0.12 -0.19 0.12 -0.04 2.71 2.72 3blxM1 ASP 86 HB3 0.12 0.44 0.16 -0.04 2.70 3.38 3blxM1 GLN 87 H 0.05 0.23 -0.34 -0.55 8.47 7.87 3blxM1 GLN 87 HA 0.02 0.09 0.38 -0.75 4.36 4.10 3blxM1 GLN 87 HB2 0.05 0.01 0.02 -0.04 2.15 2.19 3blxM1 GLN 87 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 3blxM1 GLN 87 HG2 -0.01 0.30 0.00 -0.04 2.40 2.66 3blxM1 GLN 87 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 3blxM1 GLN 87 HE21 0.16 0.02 -0.00 -0.04 6.97 7.11 3blxM1 GLN 87 HE22 0.05 -0.05 -0.05 -0.04 7.69 7.60 3blxM1 THR 88 H 0.07 0.28 -0.35 -0.55 8.28 7.73 3blxM1 THR 88 HA 0.08 0.18 0.78 -0.75 4.39 4.68 3blxM1 THR 88 HB 0.21 -0.06 0.04 -0.04 4.32 4.47 3blxM1 THR 88 HG23 0.08 0.00 -0.07 -0.04 1.22 1.19 3blxM1 GLY 89 H 0.01 0.27 -0.11 -0.55 8.43 8.05 3blxM1 GLY 89 HA2 -0.15 0.06 0.25 -0.51 4.01 3.67 3blxM1 GLY 89 HA3 -0.17 0.16 0.76 -0.51 4.01 4.24 3blxM1 HIS 90 H 0.08 0.23 -0.01 -0.55 8.41 8.17 3blxM1 HIS 90 HA -0.00 0.27 0.77 -0.75 4.63 4.92 3blxM1 HIS 90 HB2 0.02 -0.04 0.02 -0.04 3.26 3.23 3blxM1 HIS 90 HB3 0.02 -0.19 0.12 -0.04 3.20 3.11 3blxM1 HIS 90 HD2 0.13 0.03 -0.10 -0.04 6.97 6.99 3blxM1 HIS 90 HE1 0.03 -0.01 -0.13 -0.04 7.75 7.59 3blxM1 GLY 91 H 0.10 0.14 0.02 -0.55 8.43 8.14 3blxM1 GLY 91 HA2 -0.04 0.03 0.37 -0.51 4.01 3.87 3blxM1 GLY 91 HA3 -0.06 0.07 0.45 -0.51 4.01 3.96 3blxM1 SER 92 H -0.11 0.15 0.10 -0.55 8.46 8.06 3blxM1 SER 92 HA -0.06 0.09 0.06 -0.75 4.49 3.83 3blxM1 SER 92 HB2 -0.14 -0.04 0.12 -0.04 3.95 3.86 3blxM1 SER 92 HB3 -0.08 0.04 -0.02 -0.04 3.93 3.83 3blxM1 LEU 93 H -0.20 0.05 -0.19 -0.55 8.37 7.49 3blxM1 LEU 93 HA -0.11 0.06 0.36 -0.75 4.35 3.90 3blxM1 LEU 93 HB2 -0.30 -0.10 0.04 -0.04 1.64 1.24 3blxM1 LEU 93 HB3 -0.13 0.12 -0.04 -0.04 1.64 1.55 3blxM1 LEU 93 HG -0.13 -0.07 -0.07 -0.04 1.64 1.33 3blxM1 LEU 93 HD13 0.07 0.03 -0.14 -0.04 0.93 0.85 3blxM1 LEU 93 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 3blxM1 ASN 94 H -0.12 0.21 -0.15 -0.55 8.53 7.93 3blxM1 ASN 94 HA -0.13 0.05 0.28 -0.75 4.76 4.21 3blxM1 ASN 94 HB2 -0.12 0.15 -0.27 -0.04 2.88 2.60 3blxM1 ASN 94 HB3 -0.22 0.20 -0.07 -0.04 2.79 2.66 3blxM1 ASN 94 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 3blxM1 ASN 94 HD22 -0.06 0.34 -0.09 -0.04 7.74 7.89 3blxM1 VAL 95 H -0.08 0.23 -0.49 -0.55 8.24 7.35 3blxM1 VAL 95 HA -0.10 0.23 0.58 -0.75 4.13 4.08 3blxM1 VAL 95 HB -0.01 0.08 0.04 -0.04 2.12 2.19 3blxM1 VAL 95 HG13 0.01 0.04 -0.20 -0.04 0.97 0.78 3blxM1 VAL 95 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.70 3blxM1 ALA 96 H -0.07 0.51 -0.11 -0.55 8.40 8.18 3blxM1 ALA 96 HA -0.04 -0.00 0.48 -0.75 4.34 4.02 3blxM1 ALA 96 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 3blxM1 LEU 97 H -0.10 0.64 -0.14 -0.55 8.37 8.23 3blxM1 LEU 97 HA -0.12 0.01 0.27 -0.75 4.35 3.76 3blxM1 LEU 97 HB2 -0.12 0.08 0.04 -0.04 1.64 1.60 3blxM1 LEU 97 HB3 -0.12 0.04 -0.14 -0.04 1.64 1.38 3blxM1 LEU 97 HG -0.12 0.03 -0.11 -0.04 1.64 1.40 3blxM1 LEU 97 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.69 3blxM1 LEU 97 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.56 3blxM1 ARG 98 H -0.10 0.26 -0.49 -0.55 8.46 7.57 3blxM1 ARG 98 HA -0.06 0.02 0.59 -0.75 4.34 4.13 3blxM1 ARG 98 HB2 -0.17 0.14 0.15 -0.04 1.90 1.98 3blxM1 ARG 98 HB3 -0.16 0.22 0.26 -0.04 1.80 2.08 3blxM1 ARG 98 HG2 -0.04 -0.01 -0.17 -0.04 1.67 1.41 3blxM1 ARG 98 HG3 -0.04 -0.08 0.05 -0.04 1.67 1.55 3blxM1 ARG 98 HD2 -0.09 -0.10 0.06 -0.04 3.22 3.05 3blxM1 ARG 98 HD3 0.00 -0.04 0.01 -0.04 3.22 3.14 3blxM1 LYS 99 H -0.05 0.77 0.10 -0.55 8.42 8.69 3blxM1 LYS 99 HA -0.00 0.09 0.53 -0.75 4.32 4.19 3blxM1 LYS 99 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.85 3blxM1 LYS 99 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 3blxM1 LYS 99 HG2 -0.02 0.18 0.13 -0.04 1.46 1.72 3blxM1 LYS 99 HG3 -0.00 -0.11 -0.01 -0.04 1.46 1.29 3blxM1 LYS 99 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3blxM1 LYS 99 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3blxM1 LYS 99 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 3blxM1 LYS 99 HE3 0.03 -0.08 0.02 -0.04 2.99 2.91 3blxM1 GLN 100 H -0.04 0.66 0.12 -0.55 8.47 8.66 3blxM1 GLN 100 HA -0.00 0.14 0.72 -0.75 4.36 4.47 3blxM1 GLN 100 HB2 -0.07 0.10 0.09 -0.04 2.15 2.23 3blxM1 GLN 100 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.92 3blxM1 GLN 100 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 3blxM1 GLN 100 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.29 3blxM1 GLN 100 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3blxM1 GLN 100 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 3blxM1 LEU 101 H -0.06 0.24 -0.17 -0.55 8.37 7.83 3blxM1 LEU 101 HA -0.03 0.21 0.71 -0.75 4.35 4.48 3blxM1 LEU 101 HB2 -0.13 0.24 0.07 -0.04 1.64 1.79 3blxM1 LEU 101 HB3 -0.24 -0.04 0.01 -0.04 1.64 1.33 3blxM1 LEU 101 HG -0.23 -0.08 -0.14 -0.04 1.64 1.14 3blxM1 LEU 101 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.36 3blxM1 LEU 101 HD23 -0.65 0.04 -0.23 -0.04 0.89 0.01 3blxM1 ASP 102 H 0.02 0.09 -0.56 -0.55 8.40 7.41 3blxM1 ASP 102 HA 0.06 0.25 0.28 -0.75 4.63 4.48 3blxM1 ASP 102 HB2 0.09 0.05 -0.20 -0.04 2.71 2.61 3blxM1 ASP 102 HB3 0.15 0.02 0.10 -0.04 2.70 2.93 3blxM1 ILE 103 H -0.00 0.35 -0.10 -0.55 8.25 7.95 3blxM1 ILE 103 HA -0.03 0.06 0.62 -0.75 4.18 4.09 3blxM1 ILE 103 HB -0.10 -0.02 -0.15 -0.04 1.89 1.58 3blxM1 ILE 103 HG12 0.02 -0.00 -0.29 -0.04 1.49 1.18 3blxM1 ILE 103 HG13 -0.01 0.05 -0.29 -0.04 1.21 0.93 3blxM1 ILE 103 HG23 -0.19 -0.04 -0.57 -0.04 0.93 0.09 3blxM1 ILE 103 HD13 -0.11 -0.02 -0.23 -0.04 0.88 0.48 3blxM1 TYR 104 H -0.41 0.45 0.35 -0.55 8.29 8.13 3blxM1 TYR 104 HA -0.08 0.16 0.49 -0.75 4.56 4.38 3blxM1 TYR 104 HB2 -0.03 -0.20 0.07 -0.04 3.06 2.85 3blxM1 TYR 104 HB3 -0.02 0.07 -0.16 -0.04 2.98 2.83 3blxM1 TYR 104 HD2 -0.05 0.05 -0.13 -0.04 7.15 6.98 3blxM1 TYR 104 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 3blxM1 ALA 105 H -0.51 0.50 0.15 -0.55 8.40 7.99 3blxM1 ALA 105 HA -0.25 0.20 1.04 -0.75 4.34 4.58 3blxM1 ALA 105 HB3 -1.13 0.01 -0.01 -0.04 1.41 0.23 3blxM1 ASN 106 H -0.14 0.61 0.24 -0.55 8.53 8.70 3blxM1 ASN 106 HA -0.16 0.24 1.11 -0.75 4.76 5.20 3blxM1 ASN 106 HB2 -0.13 -0.01 0.00 -0.04 2.88 2.70 3blxM1 ASN 106 HB3 -0.07 -0.01 0.13 -0.04 2.79 2.80 3blxM1 ASN 106 HD21 -0.08 0.02 -0.11 -0.04 7.03 6.82 3blxM1 ASN 106 HD22 -0.13 0.11 0.10 -0.04 7.74 7.78 3blxM1 VAL 107 H -0.08 0.91 0.42 -0.55 8.24 8.94 3blxM1 VAL 107 HA -0.08 0.23 1.10 -0.75 4.13 4.63 3blxM1 VAL 107 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 3blxM1 VAL 107 HG13 -0.23 -0.00 -0.19 -0.04 0.97 0.51 3blxM1 VAL 107 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 3blxM1 ALA 108 H -0.06 0.58 0.30 -0.55 8.40 8.68 3blxM1 ALA 108 HA -0.19 0.23 0.97 -0.75 4.34 4.60 3blxM1 ALA 108 HB3 -0.21 0.00 0.07 -0.04 1.41 1.23 3blxM1 LEU 109 H -0.30 0.58 0.17 -0.55 8.37 8.27 3blxM1 LEU 109 HA -0.12 0.20 1.00 -0.75 4.35 4.67 3blxM1 LEU 109 HB2 -0.08 -0.11 0.13 -0.04 1.64 1.54 3blxM1 LEU 109 HB3 -0.02 0.06 -0.03 -0.04 1.64 1.60 3blxM1 LEU 109 HG -0.00 -0.05 -0.27 -0.04 1.64 1.27 3blxM1 LEU 109 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 3blxM1 LEU 109 HD23 0.09 0.04 -0.22 -0.04 0.89 0.76 3blxM1 PHE 110 H 0.08 0.78 0.20 -0.55 8.34 8.85 3blxM1 PHE 110 HA 0.03 0.14 0.84 -0.75 4.62 4.87 3blxM1 PHE 110 HB2 0.02 0.04 0.18 -0.04 3.15 3.36 3blxM1 PHE 110 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 3blxM1 PHE 110 HD2 0.01 0.10 -0.29 -0.04 7.28 7.06 3blxM1 PHE 110 HE2 -0.01 -0.07 -0.15 -0.04 7.38 7.12 3blxM1 PHE 110 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 3blxM1 LYS 111 H 0.07 0.20 -0.10 -0.55 8.42 8.03 3blxM1 LYS 111 HA 0.09 0.36 0.99 -0.75 4.32 5.01 3blxM1 LYS 111 HB2 0.06 -0.09 -0.01 -0.04 1.87 1.78 3blxM1 LYS 111 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 3blxM1 LYS 111 HG2 0.03 0.14 0.05 -0.04 1.46 1.64 3blxM1 LYS 111 HG3 0.06 0.06 0.16 -0.04 1.46 1.69 3blxM1 LYS 111 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3blxM1 LYS 111 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.57 3blxM1 LYS 111 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 3blxM1 LYS 111 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 3blxM1 SER 112 H 0.07 0.55 0.23 -0.55 8.46 8.76 3blxM1 SER 112 HA 0.06 0.09 0.57 -0.75 4.49 4.46 3blxM1 SER 112 HB2 0.06 -0.02 0.26 -0.04 3.95 4.21 3blxM1 SER 112 HB3 0.05 0.06 0.05 -0.04 3.93 4.04 3blxM1 LEU 113 H 0.06 0.22 0.22 -0.55 8.37 8.32 3blxM1 LEU 113 HA 0.05 0.16 0.80 -0.75 4.35 4.61 3blxM1 LEU 113 HB2 0.07 0.05 0.10 -0.04 1.64 1.82 3blxM1 LEU 113 HB3 0.11 -0.07 -0.03 -0.04 1.64 1.61 3blxM1 LEU 113 HG 0.13 0.14 -0.17 -0.04 1.64 1.69 3blxM1 LEU 113 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 3blxM1 LEU 113 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.10 3blxM1 LYS 114 H 0.04 0.14 0.15 -0.55 8.42 8.20 3blxM1 LYS 114 HA 0.03 0.05 0.21 -0.75 4.32 3.86 3blxM1 LYS 114 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 3blxM1 LYS 114 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 3blxM1 LYS 114 HG2 0.02 0.01 0.09 -0.04 1.46 1.55 3blxM1 LYS 114 HG3 0.01 -0.02 0.04 -0.04 1.46 1.46 3blxM1 LYS 114 HD2 0.04 0.05 -0.07 -0.04 1.69 1.66 3blxM1 LYS 114 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 3blxM1 LYS 114 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 3blxM1 LYS 114 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3blxM1 GLY 115 H 0.07 0.03 -0.29 -0.55 8.43 7.69 3blxM1 GLY 115 HA2 0.03 0.17 0.85 -0.51 4.01 4.56 3blxM1 GLY 115 HA3 0.05 0.20 0.40 -0.51 4.01 4.15 3blxM1 VAL 116 H 0.04 0.49 -0.28 -0.55 8.24 7.93 3blxM1 VAL 116 HA 0.02 0.22 1.08 -0.75 4.13 4.69 3blxM1 VAL 116 HB 0.03 0.01 0.11 -0.04 2.12 2.23 3blxM1 VAL 116 HG13 0.01 0.01 -0.13 -0.04 0.97 0.83 3blxM1 VAL 116 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.76 3blxM1 LYS 117 H 0.01 0.18 0.08 -0.55 8.42 8.14 3blxM1 LYS 117 HA 0.01 0.06 0.44 -0.75 4.32 4.08 3blxM1 LYS 117 HB2 0.01 -0.02 0.01 -0.04 1.87 1.82 3blxM1 LYS 117 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 3blxM1 LYS 117 HG2 0.00 0.08 0.13 -0.04 1.46 1.62 3blxM1 LYS 117 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 3blxM1 LYS 117 HD2 0.00 -0.04 0.01 -0.04 1.69 1.61 3blxM1 LYS 117 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 3blxM1 LYS 117 HE2 -0.00 0.10 0.00 -0.04 2.99 3.05 3blxM1 LYS 117 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 3blxM1 THR 118 H 0.02 0.26 0.25 -0.55 8.28 8.25 3blxM1 THR 118 HA 0.01 0.14 0.93 -0.75 4.39 4.72 3blxM1 THR 118 HB 0.02 0.07 0.06 -0.04 4.32 4.42 3blxM1 THR 118 HG23 0.02 -0.01 -0.33 -0.04 1.22 0.86 3blxM1 ARG 119 H 0.01 0.15 0.11 -0.55 8.46 8.17 3blxM1 ARG 119 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3blxM1 ARG 119 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 3blxM1 ARG 119 HB3 0.00 0.02 0.12 -0.04 1.80 1.90 3blxM1 ARG 119 HG2 0.01 0.06 -0.12 -0.04 1.67 1.58 3blxM1 ARG 119 HG3 0.01 -0.01 0.08 -0.04 1.67 1.71 3blxM1 ARG 119 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 3blxM1 ARG 119 HD3 0.00 -0.04 0.02 -0.04 3.22 3.17 3blxM1 ILE 120 H 0.01 0.15 -0.13 -0.55 8.25 7.73 3blxM1 ILE 120 HA 0.05 0.22 0.90 -0.75 4.18 4.59 3blxM1 ILE 120 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 3blxM1 ILE 120 HG12 0.03 0.07 -0.03 -0.04 1.49 1.51 3blxM1 ILE 120 HG13 0.01 -0.17 -0.27 -0.04 1.21 0.74 3blxM1 ILE 120 HG23 0.06 0.02 -0.11 -0.04 0.93 0.87 3blxM1 ILE 120 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 3blxM1 PRO 121 HA 0.06 0.09 0.43 -0.51 4.44 4.51 3blxM1 PRO 121 HB2 0.06 0.02 -0.06 -0.04 2.28 2.25 3blxM1 PRO 121 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 3blxM1 PRO 121 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 3blxM1 PRO 121 HG3 0.04 0.09 0.02 -0.04 2.03 2.13 3blxM1 PRO 121 HD2 0.14 0.08 0.16 -0.04 3.68 4.01 3blxM1 PRO 121 HD3 0.06 0.23 0.23 -0.04 3.65 4.13 3blxM1 ASP 122 H 0.07 0.12 0.13 -0.55 8.40 8.18 3blxM1 ASP 122 HA 0.08 0.03 0.35 -0.75 4.63 4.33 3blxM1 ASP 122 HB2 0.11 0.09 -0.26 -0.04 2.71 2.61 3blxM1 ASP 122 HB3 0.08 0.02 0.11 -0.04 2.70 2.87 3blxM1 ILE 123 H 0.07 0.01 0.03 -0.55 8.25 7.81 3blxM1 ILE 123 HA -0.01 0.18 0.71 -0.75 4.18 4.30 3blxM1 ILE 123 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 3blxM1 ILE 123 HG12 -0.22 -0.03 -0.14 -0.04 1.49 1.06 3blxM1 ILE 123 HG13 -0.07 0.09 -0.41 -0.04 1.21 0.79 3blxM1 ILE 123 HG23 0.03 0.04 -0.13 -0.04 0.93 0.82 3blxM1 ILE 123 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.70 3blxM1 ASP 124 H 0.07 0.22 0.05 -0.55 8.40 8.18 3blxM1 ASP 124 HA 0.10 0.21 0.60 -0.75 4.63 4.79 3blxM1 ASP 124 HB2 0.08 0.02 -0.15 -0.04 2.71 2.62 3blxM1 ASP 124 HB3 0.09 0.02 0.19 -0.04 2.70 2.95 3blxM1 LEU 125 H 0.16 0.41 0.15 -0.55 8.37 8.54 3blxM1 LEU 125 HA 0.14 0.39 1.04 -0.75 4.35 5.17 3blxM1 LEU 125 HB2 0.12 -0.04 -0.03 -0.04 1.64 1.65 3blxM1 LEU 125 HB3 0.14 0.14 -0.11 -0.04 1.64 1.76 3blxM1 LEU 125 HG 0.09 0.01 0.03 -0.04 1.64 1.73 3blxM1 LEU 125 HD13 0.03 -0.04 -0.21 -0.04 0.93 0.66 3blxM1 LEU 125 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 3blxM1 ILE 126 H 0.13 0.67 0.39 -0.55 8.25 8.89 3blxM1 ILE 126 HA 0.13 0.25 1.00 -0.75 4.18 4.80 3blxM1 ILE 126 HB 0.12 -0.03 0.17 -0.04 1.89 2.10 3blxM1 ILE 126 HG12 0.11 -0.01 -0.13 -0.04 1.49 1.42 3blxM1 ILE 126 HG13 0.13 0.01 -0.34 -0.04 1.21 0.97 3blxM1 ILE 126 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3blxM1 ILE 126 HD13 0.29 0.01 -0.12 -0.04 0.88 1.02 3blxM1 VAL 127 H 0.16 0.54 0.27 -0.55 8.24 8.65 3blxM1 VAL 127 HA 0.06 0.20 1.07 -0.75 4.13 4.71 3blxM1 VAL 127 HB 0.32 -0.01 0.14 -0.04 2.12 2.54 3blxM1 VAL 127 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 3blxM1 VAL 127 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.78 3blxM1 ILE 128 H 0.01 0.91 0.38 -0.55 8.25 9.00 3blxM1 ILE 128 HA -0.04 0.35 1.15 -0.75 4.18 4.88 3blxM1 ILE 128 HB 0.00 -0.04 0.17 -0.04 1.89 1.98 3blxM1 ILE 128 HG12 -0.20 0.03 -0.09 -0.04 1.49 1.20 3blxM1 ILE 128 HG13 -0.12 -0.06 -0.25 -0.04 1.21 0.74 3blxM1 ILE 128 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 3blxM1 ILE 128 HD13 -0.16 -0.00 -0.10 -0.04 0.88 0.58 3blxM1 ARG 129 H -0.03 0.71 0.35 -0.55 8.46 8.93 3blxM1 ARG 129 HA 0.04 0.22 1.24 -0.75 4.34 5.09 3blxM1 ARG 129 HB2 0.02 0.02 0.02 -0.04 1.90 1.93 3blxM1 ARG 129 HB3 0.03 -0.02 -0.16 -0.04 1.80 1.61 3blxM1 ARG 129 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 3blxM1 ARG 129 HG3 0.03 0.00 -0.33 -0.04 1.67 1.33 3blxM1 ARG 129 HD2 0.07 -0.02 0.03 -0.04 3.22 3.26 3blxM1 ARG 129 HD3 0.05 -0.14 -0.06 -0.04 3.22 3.03 3blxM1 GLU 130 H 0.06 0.40 0.27 -0.55 8.60 8.78 3blxM1 GLU 130 HA 0.08 0.26 0.63 -0.75 4.29 4.50 3blxM1 GLU 130 HB2 0.14 0.07 0.16 -0.04 2.09 2.41 3blxM1 GLU 130 HB3 0.06 -0.26 0.12 -0.04 1.99 1.87 3blxM1 GLU 130 HG2 0.12 0.18 0.11 -0.04 2.34 2.71 3blxM1 GLU 130 HG3 0.14 -0.07 -0.01 -0.04 2.34 2.35 3blxM1 ASN 131 H 0.08 0.40 0.31 -0.55 8.53 8.78 3blxM1 ASN 131 HA 0.13 0.16 0.96 -0.75 4.76 5.25 3blxM1 ASN 131 HB2 -0.09 0.02 -0.28 -0.04 2.88 2.49 3blxM1 ASN 131 HB3 -0.09 0.05 -0.06 -0.04 2.79 2.66 3blxM1 ASN 131 HD21 -0.30 -0.05 -0.00 -0.04 7.03 6.65 3blxM1 ASN 131 HD22 -0.18 0.45 0.02 -0.04 7.74 7.99 3blxM1 THR 132 H 0.12 -0.09 0.08 -0.55 8.28 7.84 3blxM1 THR 132 HA 0.05 0.41 1.13 -0.75 4.39 5.22 3blxM1 THR 132 HB 0.04 0.03 0.08 -0.04 4.32 4.44 3blxM1 THR 132 HG23 0.05 0.02 -0.25 -0.04 1.22 1.01 3blxM1 GLU 133 H 0.15 0.03 0.04 -0.55 8.60 8.27 3blxM1 GLU 133 HA 0.05 0.30 0.69 -0.75 4.29 4.58 3blxM1 GLU 133 HB2 0.05 -0.03 -0.07 -0.04 2.09 2.00 3blxM1 GLU 133 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.89 3blxM1 GLU 133 HG2 0.01 0.27 0.13 -0.04 2.34 2.71 3blxM1 GLU 133 HG3 0.03 0.15 -0.03 -0.04 2.34 2.45 3blxM1 GLY 134 H -0.02 0.48 0.23 -0.55 8.43 8.57 3blxM1 GLY 134 HA2 -0.08 0.08 0.34 -0.51 4.01 3.84 3blxM1 GLY 134 HA3 -0.15 -0.10 0.56 -0.51 4.01 3.82 3blxM1 GLU 135 H -0.32 0.05 0.24 -0.55 8.60 8.02 3blxM1 GLU 135 HA -0.19 0.04 0.36 -0.75 4.29 3.75 3blxM1 GLU 135 HB2 -0.39 -0.12 0.09 -0.04 2.09 1.64 3blxM1 GLU 135 HB3 -1.00 0.08 0.03 -0.04 1.99 1.06 3blxM1 GLU 135 HG2 -0.32 0.09 -0.18 -0.04 2.34 1.89 3blxM1 GLU 135 HG3 -0.15 -0.03 0.03 -0.04 2.34 2.14 3blxM1 PHE 136 H -0.24 0.32 -0.53 -0.55 8.34 7.34 3blxM1 PHE 136 HA 0.04 0.16 0.41 -0.75 4.62 4.48 3blxM1 PHE 136 HB2 -0.04 -0.06 -0.37 -0.04 3.15 2.64 3blxM1 PHE 136 HB3 -0.05 0.09 -0.01 -0.04 3.06 3.04 3blxM1 PHE 136 HD2 -0.18 -0.08 -0.20 -0.04 7.28 6.78 3blxM1 PHE 136 HE2 -0.34 0.06 -0.05 -0.04 7.38 7.02 3blxM1 PHE 136 HZ -0.15 0.09 0.01 -0.04 7.32 7.24 3blxM1 SER 137 H 0.03 0.24 -0.53 -0.55 8.46 7.66 3blxM1 SER 137 HA 0.06 0.23 0.72 -0.75 4.49 4.75 3blxM1 SER 137 HB2 0.04 0.02 0.20 -0.04 3.95 4.17 3blxM1 SER 137 HB3 0.07 0.30 -0.10 -0.04 3.93 4.15 3blxM1 GLY 138 H 0.02 0.13 -0.11 -0.55 8.43 7.92 3blxM1 GLY 138 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 3blxM1 GLY 138 HA3 -0.00 -0.07 0.34 -0.51 4.01 3.77 3blxM1 LEU 139 H 0.01 0.29 0.32 -0.55 8.37 8.45 3blxM1 LEU 139 HA 0.01 0.10 0.19 -0.75 4.35 3.91 3blxM1 LEU 139 HB2 -0.00 0.14 0.20 -0.04 1.64 1.94 3blxM1 LEU 139 HB3 0.01 -0.07 0.14 -0.04 1.64 1.68 3blxM1 LEU 139 HG 0.03 0.05 -0.18 -0.04 1.64 1.51 3blxM1 LEU 139 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3blxM1 LEU 139 HD23 -0.09 -0.02 -0.09 -0.04 0.89 0.65 3blxM1 GLU 140 H 0.03 0.27 0.15 -0.55 8.60 8.51 3blxM1 GLU 140 HA 0.07 0.39 1.01 -0.75 4.29 5.02 3blxM1 GLU 140 HB2 0.01 -0.03 0.05 -0.04 2.09 2.07 3blxM1 GLU 140 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.93 3blxM1 GLU 140 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 3blxM1 GLU 140 HG3 -0.00 -0.06 -0.26 -0.04 2.34 1.97 3blxM1 HIS 141 H 0.03 0.54 0.33 -0.55 8.41 8.78 3blxM1 HIS 141 HA -0.01 0.11 0.50 -0.75 4.63 4.47 3blxM1 HIS 141 HB2 -0.01 0.03 0.03 -0.04 3.26 3.27 3blxM1 HIS 141 HB3 -0.01 0.10 -0.16 -0.04 3.20 3.09 3blxM1 HIS 141 HD2 -0.01 0.06 -0.12 -0.04 6.97 6.85 3blxM1 HIS 141 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 3blxM1 GLU 142 H 0.02 0.23 0.07 -0.55 8.60 8.38 3blxM1 GLU 142 HA -0.14 0.43 0.99 -0.75 4.29 4.82 3blxM1 GLU 142 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 3blxM1 GLU 142 HB3 -0.02 0.01 0.16 -0.04 1.99 2.09 3blxM1 GLU 142 HG2 -0.03 0.01 -0.23 -0.04 2.34 2.04 3blxM1 GLU 142 HG3 -0.05 0.18 -0.08 -0.04 2.34 2.35 3blxM1 SER 143 H -0.14 0.19 0.06 -0.55 8.46 8.03 3blxM1 SER 143 HA 0.06 0.20 0.81 -0.75 4.49 4.80 3blxM1 SER 143 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 3blxM1 SER 143 HB3 0.09 0.03 -0.03 -0.04 3.93 3.98 3blxM1 VAL 144 H -0.04 0.12 0.13 -0.55 8.24 7.90 3blxM1 VAL 144 HA -0.00 0.24 0.71 -0.75 4.13 4.33 3blxM1 VAL 144 HB -0.01 0.05 0.11 -0.04 2.12 2.23 3blxM1 VAL 144 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.86 3blxM1 VAL 144 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 3blxM1 PRO 145 HA -0.02 -0.03 0.33 -0.51 4.44 4.21 3blxM1 PRO 145 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 3blxM1 PRO 145 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 3blxM1 PRO 145 HG2 -0.01 0.05 0.06 -0.04 2.03 2.10 3blxM1 PRO 145 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 3blxM1 PRO 145 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 3blxM1 PRO 145 HD3 -0.00 0.22 0.13 -0.04 3.65 3.96 3blxM1 GLY 146 H -0.02 0.10 0.16 -0.55 8.43 8.12 3blxM1 GLY 146 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.79 3blxM1 GLY 146 HA3 -0.02 0.14 0.55 -0.51 4.01 4.17 3blxM1 VAL 147 H -0.04 0.35 -0.07 -0.55 8.24 7.93 3blxM1 VAL 147 HA -0.04 0.16 0.93 -0.75 4.13 4.42 3blxM1 VAL 147 HB -0.05 0.02 0.11 -0.04 2.12 2.16 3blxM1 VAL 147 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 3blxM1 VAL 147 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.67 3blxM1 VAL 148 H -0.06 0.20 0.11 -0.55 8.24 7.95 3blxM1 VAL 148 HA -0.13 0.30 1.12 -0.75 4.13 4.67 3blxM1 VAL 148 HB -0.05 -0.01 0.08 -0.04 2.12 2.10 3blxM1 VAL 148 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 3blxM1 VAL 148 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 3blxM1 GLU 149 H -0.24 0.68 0.38 -0.55 8.60 8.88 3blxM1 GLU 149 HA -0.06 0.17 1.03 -0.75 4.29 4.67 3blxM1 GLU 149 HB2 -0.23 -0.00 -0.04 -0.04 2.09 1.77 3blxM1 GLU 149 HB3 -0.25 -0.03 0.07 -0.04 1.99 1.73 3blxM1 GLU 149 HG2 0.04 0.06 -0.12 -0.04 2.34 2.29 3blxM1 GLU 149 HG3 -0.02 0.01 0.05 -0.04 2.34 2.35 3blxM1 SER 150 H -0.01 0.21 0.22 -0.55 8.46 8.33 3blxM1 SER 150 HA 0.03 0.32 1.08 -0.75 4.49 5.16 3blxM1 SER 150 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 3blxM1 SER 150 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 3blxM1 LEU 151 H 0.03 0.68 0.31 -0.55 8.37 8.85 3blxM1 LEU 151 HA 0.02 0.13 0.92 -0.75 4.35 4.66 3blxM1 LEU 151 HB2 0.02 -0.00 0.18 -0.04 1.64 1.80 3blxM1 LEU 151 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 3blxM1 LEU 151 HG 0.08 -0.07 -0.45 -0.04 1.64 1.16 3blxM1 LEU 151 HD13 0.00 0.00 -0.09 -0.04 0.93 0.81 3blxM1 LEU 151 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3blxM1 LYS 152 H -0.00 0.20 0.10 -0.55 8.42 8.16 3blxM1 LYS 152 HA -0.01 0.25 0.92 -0.75 4.32 4.73 3blxM1 LYS 152 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.76 3blxM1 LYS 152 HB3 -0.05 -0.06 -0.03 -0.04 1.79 1.61 3blxM1 LYS 152 HG2 -0.04 0.14 -0.13 -0.04 1.46 1.39 3blxM1 LYS 152 HG3 -0.02 -0.06 -0.33 -0.04 1.46 1.01 3blxM1 LYS 152 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.45 3blxM1 LYS 152 HD3 -0.10 -0.12 -0.33 -0.04 1.68 1.09 3blxM1 LYS 152 HE2 -0.07 0.08 -0.08 -0.04 2.99 2.87 3blxM1 LYS 152 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.82 3blxM1 VAL 153 H -0.01 0.20 0.14 -0.55 8.24 8.02 3blxM1 VAL 153 HA 0.00 0.27 1.13 -0.75 4.13 4.78 3blxM1 VAL 153 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 3blxM1 VAL 153 HG13 0.00 0.04 -0.17 -0.04 0.97 0.80 3blxM1 VAL 153 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 3blxM1 MET 154 H 0.01 0.37 0.17 -0.55 8.47 8.47 3blxM1 MET 154 HA 0.03 0.05 0.72 -0.75 4.52 4.57 3blxM1 MET 154 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.05 3blxM1 MET 154 HB3 0.03 -0.01 0.14 -0.04 2.03 2.15 3blxM1 MET 154 HG2 0.09 0.13 -0.00 -0.04 2.63 2.81 3blxM1 MET 154 HG3 0.09 0.05 -0.24 -0.04 2.56 2.42 3blxM1 MET 154 HE3 -0.08 -0.04 -0.06 -0.04 2.10 1.88 3blxM1 THR 155 H 0.04 0.16 0.12 -0.55 8.28 8.06 3blxM1 THR 155 HA 0.03 0.31 1.11 -0.75 4.39 5.08 3blxM1 THR 155 HB 0.01 0.07 0.11 -0.04 4.32 4.48 3blxM1 THR 155 HG23 0.02 0.04 -0.21 -0.04 1.22 1.03 3blxM1 ARG 156 H 0.02 0.22 0.17 -0.55 8.46 8.32 3blxM1 ARG 156 HA 0.02 0.06 0.28 -0.75 4.34 3.95 3blxM1 ARG 156 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 3blxM1 ARG 156 HB3 0.02 0.01 0.15 -0.04 1.80 1.93 3blxM1 ARG 156 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 3blxM1 ARG 156 HG3 0.01 0.00 -0.28 -0.04 1.67 1.36 3blxM1 ARG 156 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 3blxM1 ARG 156 HD3 0.01 0.05 -0.02 -0.04 3.22 3.21 3blxM1 PRO 157 HA -0.01 0.15 0.48 -0.51 4.44 4.55 3blxM1 PRO 157 HB2 -0.01 0.05 0.00 -0.04 2.28 2.27 3blxM1 PRO 157 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 3blxM1 PRO 157 HG2 0.00 0.09 0.05 -0.04 2.03 2.13 3blxM1 PRO 157 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 3blxM1 PRO 157 HD2 0.01 -0.01 -0.04 -0.04 3.68 3.60 3blxM1 PRO 157 HD3 0.01 0.05 0.17 -0.04 3.65 3.84 3blxM1 LYS 158 H 0.00 0.09 -0.22 -0.55 8.42 7.74 3blxM1 LYS 158 HA -0.07 0.14 0.39 -0.75 4.32 4.03 3blxM1 LYS 158 HB2 0.02 -0.07 0.10 -0.04 1.87 1.87 3blxM1 LYS 158 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 3blxM1 LYS 158 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 3blxM1 LYS 158 HG3 -0.04 0.08 0.02 -0.04 1.46 1.48 3blxM1 LYS 158 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 3blxM1 LYS 158 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 3blxM1 LYS 158 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.98 3blxM1 LYS 158 HE3 0.00 0.03 -0.03 -0.04 2.99 2.96 3blxM1 THR 159 H 0.03 0.37 -0.25 -0.55 8.28 7.88 3blxM1 THR 159 HA 0.07 0.06 0.51 -0.75 4.39 4.27 3blxM1 THR 159 HB 0.22 -0.07 0.04 -0.04 4.32 4.47 3blxM1 THR 159 HG23 0.11 -0.05 -0.00 -0.04 1.22 1.23 3blxM1 GLU 160 H -0.00 0.60 -0.09 -0.55 8.60 8.56 3blxM1 GLU 160 HA 0.01 0.05 0.57 -0.75 4.29 4.16 3blxM1 GLU 160 HB2 0.00 0.08 0.20 -0.04 2.09 2.33 3blxM1 GLU 160 HB3 0.02 0.01 -0.01 -0.04 1.99 1.98 3blxM1 GLU 160 HG2 0.02 -0.01 0.04 -0.04 2.34 2.34 3blxM1 GLU 160 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 3blxM1 ARG 161 H -0.04 0.50 -0.12 -0.55 8.46 8.25 3blxM1 ARG 161 HA 0.00 0.06 0.39 -0.75 4.34 4.04 3blxM1 ARG 161 HB2 -0.22 0.10 0.19 -0.04 1.90 1.93 3blxM1 ARG 161 HB3 -0.47 0.00 -0.12 -0.04 1.80 1.17 3blxM1 ARG 161 HG2 -0.20 0.01 0.03 -0.04 1.67 1.47 3blxM1 ARG 161 HG3 -0.19 0.01 0.04 -0.04 1.67 1.48 3blxM1 ARG 161 HD2 -1.80 0.02 -0.04 -0.04 3.22 1.37 3blxM1 ARG 161 HD3 -0.43 0.01 -0.01 -0.04 3.22 2.76 3blxM1 ILE 162 H 0.02 0.36 -0.18 -0.55 8.25 7.90 3blxM1 ILE 162 HA 0.22 0.08 0.21 -0.75 4.18 3.93 3blxM1 ILE 162 HB 0.11 0.02 0.11 -0.04 1.89 2.09 3blxM1 ILE 162 HG12 0.12 -0.09 -0.09 -0.04 1.49 1.38 3blxM1 ILE 162 HG13 0.11 0.01 -0.09 -0.04 1.21 1.20 3blxM1 ILE 162 HG23 0.13 -0.00 -0.05 -0.04 0.93 0.96 3blxM1 ILE 162 HD13 0.05 0.04 -0.06 -0.04 0.88 0.87 3blxM1 ALA 163 H 0.02 0.43 -0.33 -0.55 8.40 7.99 3blxM1 ALA 163 HA -0.08 -0.01 0.42 -0.75 4.34 3.92 3blxM1 ALA 163 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 3blxM1 ARG 164 H 0.14 0.63 -0.06 -0.55 8.46 8.61 3blxM1 ARG 164 HA 0.19 0.02 0.33 -0.75 4.34 4.13 3blxM1 ARG 164 HB2 0.16 0.06 0.13 -0.04 1.90 2.21 3blxM1 ARG 164 HB3 0.20 -0.01 0.02 -0.04 1.80 1.97 3blxM1 ARG 164 HG2 0.28 -0.01 0.02 -0.04 1.67 1.91 3blxM1 ARG 164 HG3 0.15 0.11 0.08 -0.04 1.67 1.97 3blxM1 ARG 164 HD2 0.10 -0.03 -0.05 -0.04 3.22 3.19 3blxM1 ARG 164 HD3 0.14 0.02 -0.01 -0.04 3.22 3.32 3blxM1 PHE 165 H 0.28 0.66 -0.24 -0.55 8.34 8.49 3blxM1 PHE 165 HA 0.09 0.03 0.28 -0.75 4.62 4.27 3blxM1 PHE 165 HB2 0.25 0.01 0.01 -0.04 3.15 3.38 3blxM1 PHE 165 HB3 0.10 0.09 0.08 -0.04 3.06 3.28 3blxM1 PHE 165 HD2 -0.03 0.02 -0.22 -0.04 7.28 7.01 3blxM1 PHE 165 HE2 -0.43 0.02 -0.14 -0.04 7.38 6.79 3blxM1 PHE 165 HZ -0.39 0.01 -0.14 -0.04 7.32 6.76 3blxM1 ALA 166 H 0.11 0.52 -0.23 -0.55 8.40 8.25 3blxM1 ALA 166 HA -0.02 0.00 0.28 -0.75 4.34 3.85 3blxM1 ALA 166 HB3 -0.20 0.01 0.04 -0.04 1.41 1.22 3blxM1 PHE 167 H -0.20 0.60 -0.10 -0.55 8.34 8.09 3blxM1 PHE 167 HA -0.21 0.02 0.40 -0.75 4.62 4.08 3blxM1 PHE 167 HB2 -0.97 0.05 0.07 -0.04 3.15 2.26 3blxM1 PHE 167 HB3 -1.66 0.01 -0.06 -0.04 3.06 1.31 3blxM1 PHE 167 HD2 -0.18 0.00 -0.16 -0.04 7.28 6.90 3blxM1 PHE 167 HE2 -0.02 0.01 -0.09 -0.04 7.38 7.24 3blxM1 PHE 167 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.21 3blxM1 ASP 168 H -0.09 0.76 -0.12 -0.55 8.40 8.39 3blxM1 ASP 168 HA 0.07 0.00 0.40 -0.75 4.63 4.35 3blxM1 ASP 168 HB2 -0.09 0.12 0.10 -0.04 2.71 2.80 3blxM1 ASP 168 HB3 -0.05 -0.04 0.00 -0.04 2.70 2.57 3blxM1 PHE 169 H -0.05 0.37 -0.48 -0.55 8.34 7.62 3blxM1 PHE 169 HA -0.14 0.04 0.39 -0.75 4.62 4.15 3blxM1 PHE 169 HB2 -0.59 0.15 0.06 -0.04 3.15 2.72 3blxM1 PHE 169 HB3 -0.15 0.10 0.08 -0.04 3.06 3.05 3blxM1 PHE 169 HD2 -0.16 0.02 -0.20 -0.04 7.28 6.90 3blxM1 PHE 169 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.23 3blxM1 PHE 169 HZ -0.13 -0.03 -0.13 -0.04 7.32 6.99 3blxM1 ALA 170 H 0.11 0.57 -0.04 -0.55 8.40 8.50 3blxM1 ALA 170 HA 0.15 -0.04 0.44 -0.75 4.34 4.14 3blxM1 ALA 170 HB3 0.10 0.04 -0.02 -0.04 1.41 1.48 3blxM1 LYS 171 H 0.05 0.61 -0.18 -0.55 8.42 8.34 3blxM1 LYS 171 HA 0.04 0.03 0.37 -0.75 4.32 4.01 3blxM1 LYS 171 HB2 0.11 0.12 0.12 -0.04 1.87 2.18 3blxM1 LYS 171 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 3blxM1 LYS 171 HG2 0.07 -0.03 -0.02 -0.04 1.46 1.44 3blxM1 LYS 171 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.43 3blxM1 LYS 171 HD2 0.12 0.01 -0.03 -0.04 1.69 1.76 3blxM1 LYS 171 HD3 0.29 0.02 -0.02 -0.04 1.68 1.93 3blxM1 LYS 171 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 3blxM1 LYS 171 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3blxM1 LYS 172 H -0.15 0.46 -0.23 -0.55 8.42 7.94 3blxM1 LYS 172 HA -0.24 0.00 0.29 -0.75 4.32 3.61 3blxM1 LYS 172 HB2 -0.32 0.14 0.15 -0.04 1.87 1.80 3blxM1 LYS 172 HB3 -0.83 0.03 0.06 -0.04 1.79 1.01 3blxM1 LYS 172 HG2 -0.67 -0.01 0.00 -0.04 1.46 0.74 3blxM1 LYS 172 HG3 -0.31 -0.04 0.03 -0.04 1.46 1.10 3blxM1 LYS 172 HD2 -0.33 -0.00 -0.04 -0.04 1.69 1.27 3blxM1 LYS 172 HD3 -0.86 -0.02 -0.08 -0.04 1.68 0.68 3blxM1 LYS 172 HE2 -0.23 -0.01 -0.04 -0.04 2.99 2.68 3blxM1 LYS 172 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 3blxM1 TYR 173 H -0.16 0.43 -0.31 -0.55 8.29 7.70 3blxM1 TYR 173 HA -0.11 0.16 0.80 -0.75 4.56 4.66 3blxM1 TYR 173 HB2 -0.24 0.05 0.03 -0.04 3.06 2.85 3blxM1 TYR 173 HB3 -0.11 -0.05 0.10 -0.04 2.98 2.87 3blxM1 TYR 173 HD2 -0.77 0.10 -0.03 -0.04 7.15 6.40 3blxM1 TYR 173 HE2 -0.51 -0.03 -0.08 -0.04 6.85 6.19 3blxM1 ASN 174 H -0.03 0.35 -0.45 -0.55 8.53 7.85 3blxM1 ASN 174 HA 0.03 0.09 0.31 -0.75 4.76 4.43 3blxM1 ASN 174 HB2 0.03 0.05 -0.23 -0.04 2.88 2.70 3blxM1 ASN 174 HB3 0.03 -0.08 0.17 -0.04 2.79 2.87 3blxM1 ASN 174 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.89 3blxM1 ASN 174 HD22 -0.01 -0.01 -0.18 -0.04 7.74 7.50 3blxM1 ARG 175 H 0.08 0.52 -0.06 -0.55 8.46 8.44 3blxM1 ARG 175 HA 0.08 0.12 0.80 -0.75 4.34 4.59 3blxM1 ARG 175 HB2 0.13 -0.01 0.09 -0.04 1.90 2.07 3blxM1 ARG 175 HB3 0.11 -0.09 -0.03 -0.04 1.80 1.75 3blxM1 ARG 175 HG2 0.15 -0.06 -0.07 -0.04 1.67 1.65 3blxM1 ARG 175 HG3 0.11 0.00 0.04 -0.04 1.67 1.78 3blxM1 ARG 175 HD2 0.10 0.18 -0.33 -0.04 3.22 3.12 3blxM1 ARG 175 HD3 0.14 -0.03 -0.18 -0.04 3.22 3.10 3blxM1 LYS 176 H 0.08 0.09 0.16 -0.55 8.42 8.20 3blxM1 LYS 176 HA 0.08 0.29 0.88 -0.75 4.32 4.81 3blxM1 LYS 176 HB2 0.06 -0.00 0.08 -0.04 1.87 1.96 3blxM1 LYS 176 HB3 0.06 -0.03 0.10 -0.04 1.79 1.87 3blxM1 LYS 176 HG2 0.05 0.03 -0.00 -0.04 1.46 1.49 3blxM1 LYS 176 HG3 0.05 0.07 -0.40 -0.04 1.46 1.15 3blxM1 LYS 176 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3blxM1 LYS 176 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.62 3blxM1 LYS 176 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3blxM1 LYS 176 HE3 0.04 0.13 -0.07 -0.04 2.99 3.05 3blxM1 SER 177 H 0.09 0.05 0.10 -0.55 8.46 8.16 3blxM1 SER 177 HA 0.11 0.33 1.09 -0.75 4.49 5.27 3blxM1 SER 177 HB2 0.09 -0.04 0.07 -0.04 3.95 4.04 3blxM1 SER 177 HB3 0.11 -0.04 -0.08 -0.04 3.93 3.88 3blxM1 VAL 178 H 0.13 0.85 0.27 -0.55 8.24 8.94 3blxM1 VAL 178 HA 0.02 0.24 1.00 -0.75 4.13 4.64 3blxM1 VAL 178 HB 0.09 0.04 0.05 -0.04 2.12 2.26 3blxM1 VAL 178 HG13 -0.43 -0.04 -0.22 -0.04 0.97 0.24 3blxM1 VAL 178 HG23 -0.10 -0.00 -0.25 -0.04 0.95 0.55 3blxM1 THR 179 H 0.05 0.86 0.36 -0.55 8.28 8.99 3blxM1 THR 179 HA 0.10 0.20 1.07 -0.75 4.39 5.01 3blxM1 THR 179 HB 0.08 -0.04 0.03 -0.04 4.32 4.35 3blxM1 THR 179 HG23 0.13 -0.02 -0.42 -0.04 1.22 0.87 3blxM1 ALA 180 H 0.11 0.63 0.36 -0.55 8.40 8.96 3blxM1 ALA 180 HA 0.17 0.23 0.92 -0.75 4.34 4.90 3blxM1 ALA 180 HB3 0.18 -0.02 0.12 -0.04 1.41 1.65 3blxM1 VAL 181 H 0.22 0.74 0.42 -0.55 8.24 9.08 3blxM1 VAL 181 HA -0.05 0.27 0.95 -0.75 4.13 4.55 3blxM1 VAL 181 HB 0.04 0.01 0.10 -0.04 2.12 2.23 3blxM1 VAL 181 HG13 -0.13 -0.04 -0.17 -0.04 0.97 0.60 3blxM1 VAL 181 HG23 -0.11 0.04 -0.14 -0.04 0.95 0.70 3blxM1 HIS 182 H -0.41 0.53 0.38 -0.55 8.41 8.36 3blxM1 HIS 182 HA 0.09 0.14 0.88 -0.75 4.63 4.99 3blxM1 HIS 182 HB2 0.11 -0.15 0.12 -0.04 3.26 3.31 3blxM1 HIS 182 HB3 0.23 0.16 -0.30 -0.04 3.20 3.25 3blxM1 HIS 182 HD2 0.14 0.18 -0.18 -0.04 6.97 7.07 3blxM1 HIS 182 HE1 0.04 0.03 -0.15 -0.04 7.75 7.62 3blxM1 LYS 183 H 0.22 0.19 0.11 -0.55 8.42 8.39 3blxM1 LYS 183 HA -0.03 0.13 0.92 -0.75 4.32 4.58 3blxM1 LYS 183 HB2 -0.13 0.06 0.02 -0.04 1.87 1.78 3blxM1 LYS 183 HB3 0.08 -0.02 0.27 -0.04 1.79 2.09 3blxM1 LYS 183 HG2 -0.01 -0.07 0.15 -0.04 1.46 1.50 3blxM1 LYS 183 HG3 -0.11 -0.02 0.17 -0.04 1.46 1.46 3blxM1 LYS 183 HD2 -0.22 0.02 0.02 -0.04 1.69 1.46 3blxM1 LYS 183 HD3 0.03 0.03 0.05 -0.04 1.68 1.74 3blxM1 LYS 183 HE2 -0.04 0.09 0.01 -0.04 2.99 3.00 3blxM1 LYS 183 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 3blxM1 ALA 184 H 0.75 0.25 -0.18 -0.55 8.40 8.67 3blxM1 ALA 184 HA 0.09 0.15 0.04 -0.75 4.34 3.86 3blxM1 ALA 184 HB3 -0.05 0.08 -0.19 -0.04 1.41 1.21 3blxM1 ASN 185 H 0.10 -0.04 -0.43 -0.55 8.53 7.62 3blxM1 ASN 185 HA 0.05 0.18 0.44 -0.75 4.76 4.67 3blxM1 ASN 185 HB2 0.02 0.10 0.02 -0.04 2.88 2.99 3blxM1 ASN 185 HB3 0.05 0.01 0.04 -0.04 2.79 2.84 3blxM1 ASN 185 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.93 3blxM1 ASN 185 HD22 -0.00 0.10 -0.03 -0.04 7.74 7.77 3blxM1 ILE 186 H 0.04 0.09 -0.24 -0.55 8.25 7.59 3blxM1 ILE 186 HA 0.02 0.28 0.93 -0.75 4.18 4.66 3blxM1 ILE 186 HB 0.02 -0.08 0.15 -0.04 1.89 1.94 3blxM1 ILE 186 HG12 0.01 0.11 -0.06 -0.04 1.49 1.51 3blxM1 ILE 186 HG13 0.01 -0.13 -0.13 -0.04 1.21 0.92 3blxM1 ILE 186 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 3blxM1 ILE 186 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 3blxM1 MET 187 H 0.05 0.34 0.14 -0.55 8.47 8.45 3blxM1 MET 187 HA 0.03 0.19 0.78 -0.75 4.52 4.76 3blxM1 MET 187 HB2 0.06 -0.13 0.23 -0.04 2.15 2.27 3blxM1 MET 187 HB3 0.04 -0.08 0.18 -0.04 2.03 2.13 3blxM1 MET 187 HG2 0.06 0.04 0.14 -0.04 2.63 2.82 3blxM1 MET 187 HG3 0.06 -0.03 0.08 -0.04 2.56 2.63 3blxM1 MET 187 HE3 0.01 -0.01 0.05 -0.04 2.10 2.12 3blxM1 LYS 188 H 0.03 0.47 -0.15 -0.55 8.42 8.21 3blxM1 LYS 188 HA 0.03 0.27 0.23 -0.75 4.32 4.09 3blxM1 LYS 188 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 3blxM1 LYS 188 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 3blxM1 LYS 188 HG2 0.03 0.15 -0.20 -0.04 1.46 1.40 3blxM1 LYS 188 HG3 0.02 0.09 -0.02 -0.04 1.46 1.50 3blxM1 LYS 188 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3blxM1 LYS 188 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 3blxM1 LYS 188 HE2 0.02 0.22 0.09 -0.04 2.99 3.27 3blxM1 LYS 188 HE3 0.02 -0.02 0.08 -0.04 2.99 3.02 3blxM1 LEU 189 H 0.02 0.03 -0.24 -0.55 8.37 7.64 3blxM1 LEU 189 HA 0.02 0.22 0.53 -0.75 4.35 4.36 3blxM1 LEU 189 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 3blxM1 LEU 189 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 3blxM1 LEU 189 HG 0.02 0.02 0.00 -0.04 1.64 1.64 3blxM1 LEU 189 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 3blxM1 LEU 189 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3blxM1 GLY 190 H 0.03 0.07 0.00 -0.55 8.43 7.98 3blxM1 GLY 190 HA2 0.04 0.15 0.33 -0.51 4.01 4.02 3blxM1 GLY 190 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 3blxM1 ASP 191 H 0.05 0.32 0.03 -0.55 8.40 8.25 3blxM1 ASP 191 HA 0.12 0.10 0.67 -0.75 4.63 4.77 3blxM1 ASP 191 HB2 0.10 0.25 -0.15 -0.04 2.71 2.87 3blxM1 ASP 191 HB3 0.17 -0.16 -0.01 -0.04 2.70 2.66 3blxM1 GLY 192 H 0.03 0.18 -0.59 -0.55 8.43 7.51 3blxM1 GLY 192 HA2 -0.05 -0.01 0.53 -0.51 4.01 3.97 3blxM1 GLY 192 HA3 0.00 0.46 0.29 -0.51 4.01 4.26 3blxM1 LEU 193 H 0.04 0.59 -0.14 -0.55 8.37 8.32 3blxM1 LEU 193 HA 0.02 0.04 0.38 -0.75 4.35 4.04 3blxM1 LEU 193 HB2 0.04 0.12 0.16 -0.04 1.64 1.92 3blxM1 LEU 193 HB3 0.08 0.15 0.14 -0.04 1.64 1.97 3blxM1 LEU 193 HG 0.05 -0.04 -0.23 -0.04 1.64 1.38 3blxM1 LEU 193 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 3blxM1 LEU 193 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.72 3blxM1 PHE 194 H 0.19 0.21 -0.41 -0.55 8.34 7.78 3blxM1 PHE 194 HA 0.02 0.03 0.28 -0.75 4.62 4.19 3blxM1 PHE 194 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 3blxM1 PHE 194 HB3 0.03 0.02 0.16 -0.04 3.06 3.23 3blxM1 PHE 194 HD2 0.06 -0.03 -0.12 -0.04 7.28 7.15 3blxM1 PHE 194 HE2 0.05 0.05 -0.06 -0.04 7.38 7.38 3blxM1 PHE 194 HZ 0.03 0.04 -0.32 -0.04 7.32 7.04 3blxM1 ARG 195 H 0.08 0.53 -0.06 -0.55 8.46 8.45 3blxM1 ARG 195 HA 0.02 0.02 0.38 -0.75 4.34 4.01 3blxM1 ARG 195 HB2 -0.66 -0.11 0.08 -0.04 1.90 1.16 3blxM1 ARG 195 HB3 -0.22 0.12 0.16 -0.04 1.80 1.82 3blxM1 ARG 195 HG2 -0.04 0.04 -0.30 -0.04 1.67 1.33 3blxM1 ARG 195 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 3blxM1 ARG 195 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 3blxM1 ARG 195 HD3 -0.30 -0.12 -0.07 -0.04 3.22 2.69 3blxM1 ASN 196 H -0.03 0.62 -0.23 -0.55 8.53 8.35 3blxM1 ASN 196 HA -0.01 0.03 0.38 -0.75 4.76 4.41 3blxM1 ASN 196 HB2 -0.00 0.06 0.11 -0.04 2.88 3.01 3blxM1 ASN 196 HB3 -0.00 -0.03 -0.03 -0.04 2.79 2.68 3blxM1 ASN 196 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.88 3blxM1 ASN 196 HD22 0.00 -0.03 -0.10 -0.04 7.74 7.57 3blxM1 ILE 197 H -0.04 0.67 -0.04 -0.55 8.25 8.28 3blxM1 ILE 197 HA -0.01 0.00 0.35 -0.75 4.18 3.77 3blxM1 ILE 197 HB -0.10 0.07 0.10 -0.04 1.89 1.91 3blxM1 ILE 197 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.44 3blxM1 ILE 197 HG13 -0.01 0.09 0.09 -0.04 1.21 1.33 3blxM1 ILE 197 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 3blxM1 ILE 197 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 3blxM1 ILE 198 H -0.15 0.50 -0.19 -0.55 8.25 7.86 3blxM1 ILE 198 HA 0.04 0.03 0.33 -0.75 4.18 3.82 3blxM1 ILE 198 HB -0.06 0.05 0.12 -0.04 1.89 1.96 3blxM1 ILE 198 HG12 -0.63 0.26 0.10 -0.04 1.49 1.18 3blxM1 ILE 198 HG13 -0.55 -0.09 -0.03 -0.04 1.21 0.50 3blxM1 ILE 198 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 3blxM1 ILE 198 HD13 -0.39 -0.02 -0.04 -0.04 0.88 0.39 3blxM1 THR 199 H 0.02 0.52 -0.11 -0.55 8.28 8.16 3blxM1 THR 199 HA 0.12 0.06 0.42 -0.75 4.39 4.23 3blxM1 THR 199 HB 0.05 -0.02 0.05 -0.04 4.32 4.37 3blxM1 THR 199 HG23 0.06 0.09 0.02 -0.04 1.22 1.35 3blxM1 GLU 200 H 0.02 0.62 -0.10 -0.55 8.60 8.60 3blxM1 GLU 200 HA 0.01 0.03 0.50 -0.75 4.29 4.08 3blxM1 GLU 200 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3blxM1 GLU 200 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.91 3blxM1 GLU 200 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3blxM1 GLU 200 HG3 0.01 0.13 0.08 -0.04 2.34 2.51 3blxM1 ILE 201 H 0.04 0.61 -0.05 -0.55 8.25 8.30 3blxM1 ILE 201 HA 0.02 -0.01 0.41 -0.75 4.18 3.84 3blxM1 ILE 201 HB 0.17 0.13 0.12 -0.04 1.89 2.26 3blxM1 ILE 201 HG12 0.05 -0.06 0.03 -0.04 1.49 1.46 3blxM1 ILE 201 HG13 0.05 0.18 0.12 -0.04 1.21 1.51 3blxM1 ILE 201 HG23 0.17 -0.01 -0.12 -0.04 0.93 0.93 3blxM1 ILE 201 HD13 0.08 -0.03 0.04 -0.04 0.88 0.93 3blxM1 GLY 202 H -0.02 0.26 -0.55 -0.55 8.43 7.58 3blxM1 GLY 202 HA2 -0.89 0.05 0.42 -0.51 4.01 3.08 3blxM1 GLY 202 HA3 -0.16 0.06 0.28 -0.51 4.01 3.68 3blxM1 GLN 203 H -0.04 0.36 -0.01 -0.55 8.47 8.24 3blxM1 GLN 203 HA -0.03 0.13 0.41 -0.75 4.36 4.12 3blxM1 GLN 203 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 3blxM1 GLN 203 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 3blxM1 GLN 203 HG2 0.01 -0.00 0.05 -0.04 2.40 2.41 3blxM1 GLN 203 HG3 0.01 0.05 0.09 -0.04 2.39 2.50 3blxM1 GLN 203 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.86 3blxM1 GLN 203 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 3blxM1 LYS 204 H -0.05 0.48 -0.09 -0.55 8.42 8.21 3blxM1 LYS 204 HA -0.05 0.10 0.60 -0.75 4.32 4.23 3blxM1 LYS 204 HB2 -0.04 0.02 0.06 -0.04 1.87 1.88 3blxM1 LYS 204 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 3blxM1 LYS 204 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 3blxM1 LYS 204 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 3blxM1 LYS 204 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 3blxM1 LYS 204 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3blxM1 LYS 204 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3blxM1 LYS 204 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3blxM1 GLU 205 H -0.09 0.35 -0.17 -0.55 8.60 8.13 3blxM1 GLU 205 HA -0.23 0.19 0.82 -0.75 4.29 4.31 3blxM1 GLU 205 HB2 -0.10 0.18 0.07 -0.04 2.09 2.21 3blxM1 GLU 205 HB3 -0.47 -0.05 0.08 -0.04 1.99 1.50 3blxM1 GLU 205 HG2 -0.10 0.01 -0.15 -0.04 2.34 2.06 3blxM1 GLU 205 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.17 3blxM1 TYR 206 H -0.11 0.32 -0.17 -0.55 8.29 7.79 3blxM1 TYR 206 HA -0.10 0.11 0.80 -0.75 4.56 4.61 3blxM1 TYR 206 HB2 -0.62 0.02 0.18 -0.04 3.06 2.61 3blxM1 TYR 206 HB3 -0.13 -0.05 0.08 -0.04 2.98 2.84 3blxM1 TYR 206 HD2 -0.23 0.11 -0.11 -0.04 7.15 6.89 3blxM1 TYR 206 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.68 3blxM1 PRO 207 HA -0.02 0.18 0.38 -0.51 4.44 4.47 3blxM1 PRO 207 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 3blxM1 PRO 207 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 3blxM1 PRO 207 HG2 -0.05 -0.01 -0.00 -0.04 2.03 1.92 3blxM1 PRO 207 HG3 -0.06 0.17 -0.11 -0.04 2.03 1.99 3blxM1 PRO 207 HD2 -0.05 0.01 0.08 -0.04 3.68 3.68 3blxM1 PRO 207 HD3 -0.13 0.22 -0.39 -0.04 3.65 3.31 3blxM1 ASP 208 H 0.02 0.10 -0.15 -0.55 8.40 7.82 3blxM1 ASP 208 HA 0.03 0.05 0.39 -0.75 4.63 4.34 3blxM1 ASP 208 HB2 0.05 0.02 -0.03 -0.04 2.71 2.71 3blxM1 ASP 208 HB3 0.04 0.02 0.08 -0.04 2.70 2.79 3blxM1 ILE 209 H 0.06 0.31 -0.68 -0.55 8.25 7.39 3blxM1 ILE 209 HA 0.10 0.22 0.94 -0.75 4.18 4.68 3blxM1 ILE 209 HB 0.15 0.07 -0.00 -0.04 1.89 2.07 3blxM1 ILE 209 HG12 0.12 0.16 -0.16 -0.04 1.49 1.58 3blxM1 ILE 209 HG13 0.13 -0.15 -0.38 -0.04 1.21 0.76 3blxM1 ILE 209 HG23 0.26 -0.02 -0.36 -0.04 0.93 0.78 3blxM1 ILE 209 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.88 3blxM1 ASP 210 H 0.10 0.59 0.29 -0.55 8.40 8.82 3blxM1 ASP 210 HA 0.08 0.06 0.67 -0.75 4.63 4.69 3blxM1 ASP 210 HB2 0.08 0.07 0.29 -0.04 2.71 3.11 3blxM1 ASP 210 HB3 0.08 -0.03 0.01 -0.04 2.70 2.72 3blxM1 VAL 211 H 0.10 0.17 0.27 -0.55 8.24 8.23 3blxM1 VAL 211 HA 0.20 0.32 0.97 -0.75 4.13 4.86 3blxM1 VAL 211 HB 0.12 -0.07 0.05 -0.04 2.12 2.18 3blxM1 VAL 211 HG13 0.26 -0.03 0.02 -0.04 0.97 1.18 3blxM1 VAL 211 HG23 0.13 0.03 0.03 -0.04 0.95 1.09 3blxM1 SER 212 H 0.12 0.38 0.43 -0.55 8.46 8.84 3blxM1 SER 212 HA 0.10 0.06 0.52 -0.75 4.49 4.42 3blxM1 SER 212 HB2 0.11 -0.03 0.07 -0.04 3.95 4.05 3blxM1 SER 212 HB3 0.09 0.12 0.07 -0.04 3.93 4.16 3blxM1 SER 213 H 0.11 0.26 0.24 -0.55 8.46 8.52 3blxM1 SER 213 HA 0.18 0.32 1.09 -0.75 4.49 5.33 3blxM1 SER 213 HB2 0.19 -0.02 0.01 -0.04 3.95 4.09 3blxM1 SER 213 HB3 0.48 -0.09 0.03 -0.04 3.93 4.31 3blxM1 ILE 214 H 0.01 0.54 0.30 -0.55 8.25 8.55 3blxM1 ILE 214 HA -0.01 0.06 0.60 -0.75 4.18 4.08 3blxM1 ILE 214 HB 0.10 0.16 -0.23 -0.04 1.89 1.87 3blxM1 ILE 214 HG12 -0.03 0.08 -0.14 -0.04 1.49 1.36 3blxM1 ILE 214 HG13 0.03 -0.06 0.07 -0.04 1.21 1.21 3blxM1 ILE 214 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 3blxM1 ILE 214 HD13 0.23 0.03 -0.16 -0.04 0.88 0.93 3blxM1 ILE 215 H -0.11 0.17 0.14 -0.55 8.25 7.89 3blxM1 ILE 215 HA -0.48 0.19 0.77 -0.75 4.18 3.91 3blxM1 ILE 215 HB -0.09 -0.00 0.15 -0.04 1.89 1.90 3blxM1 ILE 215 HG12 -0.02 -0.11 0.02 -0.04 1.49 1.34 3blxM1 ILE 215 HG13 -0.05 0.04 0.06 -0.04 1.21 1.22 3blxM1 ILE 215 HG23 -0.11 -0.06 0.12 -0.04 0.93 0.84 3blxM1 ILE 215 HD13 0.01 0.04 0.02 -0.04 0.88 0.90 3blxM1 VAL 216 H -0.32 0.37 0.37 -0.55 8.24 8.11 3blxM1 VAL 216 HA -0.25 0.15 0.16 -0.75 4.13 3.44 3blxM1 VAL 216 HB -0.65 0.02 -0.02 -0.04 2.12 1.43 3blxM1 VAL 216 HG13 -0.61 -0.00 0.01 -0.04 0.97 0.32 3blxM1 VAL 216 HG23 -0.39 0.02 -0.09 -0.04 0.95 0.45 3blxM1 ASP 217 H -0.18 0.05 -0.04 -0.55 8.40 7.68 3blxM1 ASP 217 HA -0.10 0.13 0.50 -0.75 4.63 4.41 3blxM1 ASP 217 HB2 -0.06 0.10 0.00 -0.04 2.71 2.71 3blxM1 ASP 217 HB3 -0.09 0.04 0.09 -0.04 2.70 2.70 3blxM1 ASN 218 H -0.08 0.04 -0.18 -0.55 8.53 7.77 3blxM1 ASN 218 HA -0.02 0.08 0.46 -0.75 4.76 4.52 3blxM1 ASN 218 HB2 -0.02 -0.05 0.09 -0.04 2.88 2.86 3blxM1 ASN 218 HB3 -0.03 0.08 0.07 -0.04 2.79 2.87 3blxM1 ASN 218 HD21 0.02 0.07 0.02 -0.04 7.03 7.09 3blxM1 ASN 218 HD22 0.00 -0.04 0.08 -0.04 7.74 7.75 3blxM1 ALA 219 H -0.09 0.28 -0.41 -0.55 8.40 7.63 3blxM1 ALA 219 HA 0.06 0.08 0.32 -0.75 4.34 4.05 3blxM1 ALA 219 HB3 -0.21 0.02 -0.05 -0.04 1.41 1.14 3blxM1 SER 220 H -0.09 0.43 -0.12 -0.55 8.46 8.14 3blxM1 SER 220 HA -0.07 0.05 0.42 -0.75 4.49 4.14 3blxM1 SER 220 HB2 -0.06 0.14 0.19 -0.04 3.95 4.19 3blxM1 SER 220 HB3 -0.05 -0.01 -0.03 -0.04 3.93 3.80 3blxM1 MET 221 H -0.02 0.40 -0.13 -0.55 8.47 8.18 3blxM1 MET 221 HA -0.00 0.04 0.43 -0.75 4.52 4.23 3blxM1 MET 221 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 3blxM1 MET 221 HB3 0.01 0.08 0.13 -0.04 2.03 2.21 3blxM1 MET 221 HG2 0.01 0.02 -0.13 -0.04 2.63 2.49 3blxM1 MET 221 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.52 3blxM1 MET 221 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3blxM1 GLN 222 H 0.06 0.64 -0.12 -0.55 8.47 8.51 3blxM1 GLN 222 HA 0.06 -0.01 0.30 -0.75 4.36 3.95 3blxM1 GLN 222 HB2 0.17 0.22 0.13 -0.04 2.15 2.63 3blxM1 GLN 222 HB3 0.51 0.06 -0.09 -0.04 2.02 2.46 3blxM1 GLN 222 HG2 0.06 -0.02 -0.05 -0.04 2.40 2.35 3blxM1 GLN 222 HG3 -0.07 0.05 0.02 -0.04 2.39 2.35 3blxM1 GLN 222 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 3blxM1 GLN 222 HE22 0.06 0.10 0.02 -0.04 7.69 7.83 3blxM1 ALA 223 H 0.09 0.33 -0.57 -0.55 8.40 7.69 3blxM1 ALA 223 HA 0.26 0.07 0.35 -0.75 4.34 4.26 3blxM1 ALA 223 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 3blxM1 VAL 224 H 0.01 0.36 -0.09 -0.55 8.24 7.98 3blxM1 VAL 224 HA -0.02 0.13 0.56 -0.75 4.13 4.04 3blxM1 VAL 224 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 3blxM1 VAL 224 HG13 -0.03 -0.00 0.01 -0.04 0.97 0.91 3blxM1 VAL 224 HG23 -0.01 0.03 0.03 -0.04 0.95 0.97 3blxM1 ALA 225 H 0.02 0.21 -0.31 -0.55 8.40 7.78 3blxM1 ALA 225 HA 0.01 0.15 0.75 -0.75 4.34 4.49 3blxM1 ALA 225 HB3 0.01 -0.03 0.01 -0.04 1.41 1.35 3blxM1 LYS 226 H 0.01 0.47 -0.08 -0.55 8.42 8.27 3blxM1 LYS 226 HA 0.02 0.20 0.77 -0.75 4.32 4.55 3blxM1 LYS 226 HB2 -0.07 -0.04 0.21 -0.04 1.87 1.93 3blxM1 LYS 226 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 3blxM1 LYS 226 HG2 0.01 0.19 -0.30 -0.04 1.46 1.31 3blxM1 LYS 226 HG3 -0.01 -0.10 -0.28 -0.04 1.46 1.04 3blxM1 LYS 226 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 3blxM1 LYS 226 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3blxM1 LYS 226 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 3blxM1 LYS 226 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3blxM1 PRO 227 HA 0.12 0.01 0.37 -0.51 4.44 4.44 3blxM1 PRO 227 HB2 -0.29 0.02 -0.09 -0.04 2.28 1.88 3blxM1 PRO 227 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.98 3blxM1 PRO 227 HG2 -0.12 0.01 -0.05 -0.04 2.03 1.83 3blxM1 PRO 227 HG3 -0.04 0.51 0.08 -0.04 2.03 2.54 3blxM1 PRO 227 HD2 -0.08 0.10 -0.06 -0.04 3.68 3.60 3blxM1 PRO 227 HD3 -0.02 0.06 -0.69 -0.04 3.65 2.95 3blxM1 HIS 228 H -0.05 0.06 -0.58 -0.55 8.41 7.30 3blxM1 HIS 228 HA 0.01 0.15 0.24 -0.75 4.63 4.28 3blxM1 HIS 228 HB2 -0.04 -0.06 0.01 -0.04 3.26 3.14 3blxM1 HIS 228 HB3 -0.01 0.02 0.06 -0.04 3.20 3.22 3blxM1 HIS 228 HD2 0.02 0.07 0.09 -0.04 6.97 7.10 3blxM1 HIS 228 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 3blxM1 GLN 229 H -0.18 0.29 -0.21 -0.55 8.47 7.82 3blxM1 GLN 229 HA -0.10 0.07 0.41 -0.75 4.36 3.99 3blxM1 GLN 229 HB2 -0.24 -0.06 0.07 -0.04 2.15 1.88 3blxM1 GLN 229 HB3 -0.24 -0.01 0.08 -0.04 2.02 1.81 3blxM1 GLN 229 HG2 -1.31 0.10 -0.10 -0.04 2.40 1.05 3blxM1 GLN 229 HG3 -1.15 -0.08 -0.32 -0.04 2.39 0.80 3blxM1 GLN 229 HE21 -0.14 -0.07 -0.04 -0.04 6.97 6.67 3blxM1 GLN 229 HE22 -0.30 -0.02 -0.08 -0.04 7.69 7.25 3blxM1 PHE 230 H -0.11 0.33 -0.41 -0.55 8.34 7.59 3blxM1 PHE 230 HA 0.03 0.06 0.65 -0.75 4.62 4.61 3blxM1 PHE 230 HB2 0.00 0.17 -0.03 -0.04 3.15 3.24 3blxM1 PHE 230 HB3 0.02 -0.09 -0.13 -0.04 3.06 2.82 3blxM1 PHE 230 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 3blxM1 PHE 230 HE2 -0.01 -0.03 -0.36 -0.04 7.38 6.93 3blxM1 PHE 230 HZ -0.02 -0.09 -0.13 -0.04 7.32 7.03 3blxM1 ASP 231 H 0.23 0.02 -0.05 -0.55 8.40 8.05 3blxM1 ASP 231 HA 0.13 0.34 0.96 -0.75 4.63 5.31 3blxM1 ASP 231 HB2 0.11 0.05 -0.05 -0.04 2.71 2.77 3blxM1 ASP 231 HB3 0.11 0.07 0.33 -0.04 2.70 3.18 3blxM1 VAL 232 H 0.10 0.58 0.32 -0.55 8.24 8.70 3blxM1 VAL 232 HA 0.08 0.26 1.13 -0.75 4.13 4.85 3blxM1 VAL 232 HB 0.05 0.11 0.30 -0.04 2.12 2.55 3blxM1 VAL 232 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 3blxM1 VAL 232 HG23 0.15 -0.01 -0.05 -0.04 0.95 1.00 3blxM1 LEU 233 H 0.03 0.83 0.40 -0.55 8.37 9.09 3blxM1 LEU 233 HA -0.00 0.26 1.08 -0.75 4.35 4.93 3blxM1 LEU 233 HB2 -0.03 -0.02 0.19 -0.04 1.64 1.73 3blxM1 LEU 233 HB3 -0.07 -0.05 -0.02 -0.04 1.64 1.45 3blxM1 LEU 233 HG -0.07 0.04 -0.19 -0.04 1.64 1.38 3blxM1 LEU 233 HD13 -0.33 -0.01 -0.12 -0.04 0.93 0.43 3blxM1 LEU 233 HD23 -0.29 0.01 -0.12 -0.04 0.89 0.45 3blxM1 VAL 234 H 0.03 0.61 0.31 -0.55 8.24 8.65 3blxM1 VAL 234 HA 0.06 0.40 1.12 -0.75 4.13 4.95 3blxM1 VAL 234 HB 0.09 -0.13 0.07 -0.04 2.12 2.11 3blxM1 VAL 234 HG13 0.09 -0.01 -0.08 -0.04 0.97 0.93 3blxM1 VAL 234 HG23 -0.13 0.03 -0.15 -0.04 0.95 0.67 3blxM1 THR 235 H 0.12 0.64 0.42 -0.55 8.28 8.91 3blxM1 THR 235 HA 0.10 0.20 1.00 -0.75 4.39 4.93 3blxM1 THR 235 HB 0.08 -0.08 0.06 -0.04 4.32 4.34 3blxM1 THR 235 HG23 0.04 0.02 -0.36 -0.04 1.22 0.88 3blxM1 PRO 236 HA -0.20 0.08 0.56 -0.51 4.44 4.37 3blxM1 PRO 236 HB2 -0.59 -0.16 0.01 -0.04 2.28 1.50 3blxM1 PRO 236 HB3 -0.41 0.00 0.17 -0.04 2.02 1.74 3blxM1 PRO 236 HG2 -0.43 -0.05 0.15 -0.04 2.03 1.65 3blxM1 PRO 236 HG3 -1.32 0.06 0.14 -0.04 2.03 0.87 3blxM1 PRO 236 HD2 -0.09 0.09 0.29 -0.04 3.68 3.93 3blxM1 PRO 236 HD3 -0.81 0.32 0.34 -0.04 3.65 3.46 3blxM1 SER 237 H -0.15 0.08 0.19 -0.55 8.46 8.03 3blxM1 SER 237 HA -0.00 0.31 0.50 -0.75 4.49 4.54 3blxM1 SER 237 HB2 -0.71 0.05 0.06 -0.04 3.95 3.31 3blxM1 SER 237 HB3 0.01 0.23 0.19 -0.04 3.93 4.32 3blxM1 MET 238 H -0.45 -0.01 -0.11 -0.55 8.47 7.35 3blxM1 MET 238 HA -0.27 0.16 0.20 -0.75 4.52 3.86 3blxM1 MET 238 HB2 -0.31 0.07 0.01 -0.04 2.15 1.88 3blxM1 MET 238 HB3 -0.30 0.01 0.10 -0.04 2.03 1.80 3blxM1 MET 238 HG2 -1.25 -0.01 0.01 -0.04 2.63 1.33 3blxM1 MET 238 HG3 -0.58 0.04 -0.00 -0.04 2.56 1.97 3blxM1 MET 238 HE3 -0.31 0.02 0.02 -0.04 2.10 1.79 3blxM1 TYR 239 H -0.41 0.20 -0.35 -0.55 8.29 7.18 3blxM1 TYR 239 HA -0.07 0.17 0.79 -0.75 4.56 4.70 3blxM1 TYR 239 HB2 -0.10 0.13 -0.09 -0.04 3.06 2.96 3blxM1 TYR 239 HB3 -0.09 -0.00 0.05 -0.04 2.98 2.91 3blxM1 TYR 239 HD2 -0.11 0.19 -0.16 -0.04 7.15 7.03 3blxM1 TYR 239 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.68 3blxM1 GLY 240 H -0.04 0.38 -0.21 -0.55 8.43 8.01 3blxM1 GLY 240 HA2 0.03 0.07 0.31 -0.51 4.01 3.90 3blxM1 GLY 240 HA3 0.02 0.17 0.23 -0.51 4.01 3.92 3blxM1 THR 241 H 0.01 0.21 -0.10 -0.55 8.28 7.85 3blxM1 THR 241 HA 0.04 0.16 0.43 -0.75 4.39 4.28 3blxM1 THR 241 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 3blxM1 THR 241 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 3blxM1 ILE 242 H 0.02 0.11 -0.27 -0.55 8.25 7.57 3blxM1 ILE 242 HA -0.01 0.07 0.48 -0.75 4.18 3.97 3blxM1 ILE 242 HB 0.02 0.02 0.09 -0.04 1.89 1.99 3blxM1 ILE 242 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 3blxM1 ILE 242 HG13 0.01 -0.03 0.01 -0.04 1.21 1.16 3blxM1 ILE 242 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.70 3blxM1 ILE 242 HD13 0.03 0.01 0.02 -0.04 0.88 0.91 3blxM1 LEU 243 H -0.01 0.50 -0.08 -0.55 8.37 8.23 3blxM1 LEU 243 HA -0.10 0.00 0.32 -0.75 4.35 3.82 3blxM1 LEU 243 HB2 -0.04 0.09 0.05 -0.04 1.64 1.71 3blxM1 LEU 243 HB3 -0.12 0.02 -0.05 -0.04 1.64 1.45 3blxM1 LEU 243 HG -0.05 0.06 0.05 -0.04 1.64 1.67 3blxM1 LEU 243 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 3blxM1 LEU 243 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 3blxM1 GLY 244 H -0.01 0.46 -0.51 -0.55 8.43 7.82 3blxM1 GLY 244 HA2 -0.08 0.03 0.32 -0.51 4.01 3.76 3blxM1 GLY 244 HA3 0.12 0.14 0.26 -0.51 4.01 4.02 3blxM1 ASN 245 H -0.03 0.51 -0.11 -0.55 8.53 8.35 3blxM1 ASN 245 HA -0.00 -0.00 0.59 -0.75 4.76 4.59 3blxM1 ASN 245 HB2 -0.01 0.10 0.17 -0.04 2.88 3.10 3blxM1 ASN 245 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.71 3blxM1 ASN 245 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 3blxM1 ASN 245 HD22 0.02 0.05 -0.05 -0.04 7.74 7.72 3blxM1 ILE 246 H -0.11 0.47 -0.15 -0.55 8.25 7.91 3blxM1 ILE 246 HA -0.09 0.01 0.50 -0.75 4.18 3.85 3blxM1 ILE 246 HB -0.15 0.15 0.08 -0.04 1.89 1.93 3blxM1 ILE 246 HG12 -0.06 -0.02 -0.00 -0.04 1.49 1.36 3blxM1 ILE 246 HG13 -0.07 0.05 0.01 -0.04 1.21 1.17 3blxM1 ILE 246 HG23 -0.09 0.00 -0.23 -0.04 0.93 0.57 3blxM1 ILE 246 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 3blxM1 GLY 247 H -0.41 0.47 -0.28 -0.55 8.43 7.66 3blxM1 GLY 247 HA2 -0.48 0.06 0.27 -0.51 4.01 3.36 3blxM1 GLY 247 HA3 -1.57 0.08 0.21 -0.51 4.01 2.21 3blxM1 ALA 248 H -0.20 0.32 -0.40 -0.55 8.40 7.57 3blxM1 ALA 248 HA 0.21 0.07 0.16 -0.75 4.34 4.02 3blxM1 ALA 248 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.41 3blxM1 ALA 249 H -0.05 0.59 -0.05 -0.55 8.40 8.35 3blxM1 ALA 249 HA -0.01 -0.06 0.45 -0.75 4.34 3.97 3blxM1 ALA 249 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 3blxM1 LEU 250 H -0.07 0.66 -0.23 -0.55 8.37 8.18 3blxM1 LEU 250 HA -0.02 -0.05 0.29 -0.75 4.35 3.81 3blxM1 LEU 250 HB2 -0.10 0.13 0.09 -0.04 1.64 1.72 3blxM1 LEU 250 HB3 -0.04 -0.01 -0.11 -0.04 1.64 1.44 3blxM1 LEU 250 HG -0.06 -0.00 0.01 -0.04 1.64 1.55 3blxM1 LEU 250 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3blxM1 LEU 250 HD23 -0.09 0.06 -0.16 -0.04 0.89 0.66 3blxM1 ILE 251 H 0.03 0.28 -0.44 -0.55 8.25 7.57 3blxM1 ILE 251 HA 0.04 0.19 0.85 -0.75 4.18 4.51 3blxM1 ILE 251 HB 0.08 -0.03 0.01 -0.04 1.89 1.92 3blxM1 ILE 251 HG12 0.20 0.15 -0.06 -0.04 1.49 1.74 3blxM1 ILE 251 HG13 0.09 0.01 -0.26 -0.04 1.21 1.01 3blxM1 ILE 251 HG23 0.10 -0.03 -0.38 -0.04 0.93 0.59 3blxM1 ILE 251 HD13 0.13 -0.06 -0.20 -0.04 0.88 0.72 3blxM1 GLY 252 H 0.02 0.40 -0.01 -0.55 8.43 8.29 3blxM1 GLY 252 HA2 0.01 0.03 0.28 -0.51 4.01 3.81 3blxM1 GLY 252 HA3 0.01 0.17 0.82 -0.51 4.01 4.50 3blxM1 GLY 253 H 0.02 0.65 0.12 -0.55 8.43 8.68 3blxM1 GLY 253 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 3blxM1 GLY 253 HA3 -0.02 0.18 0.72 -0.51 4.01 4.38 3blxM1 PRO 254 HA -0.01 0.13 0.27 -0.51 4.44 4.32 3blxM1 PRO 254 HB2 -0.25 0.04 -0.07 -0.04 2.28 1.95 3blxM1 PRO 254 HB3 -0.05 -0.05 0.03 -0.04 2.02 1.91 3blxM1 PRO 254 HG2 -0.03 -0.09 -0.09 -0.04 2.03 1.78 3blxM1 PRO 254 HG3 -0.00 0.10 0.03 -0.04 2.03 2.11 3blxM1 PRO 254 HD2 -0.06 0.15 0.09 -0.04 3.68 3.82 3blxM1 PRO 254 HD3 -0.02 0.22 0.14 -0.04 3.65 3.95 3blxM1 GLY 255 H -0.15 0.19 -0.30 -0.55 8.43 7.62 3blxM1 GLY 255 HA2 -0.37 0.03 0.37 -0.51 4.01 3.52 3blxM1 GLY 255 HA3 -0.14 0.02 0.27 -0.51 4.01 3.65 3blxM1 LEU 256 H -0.04 0.38 -0.60 -0.55 8.37 7.57 3blxM1 LEU 256 HA 0.02 0.08 0.73 -0.75 4.35 4.42 3blxM1 LEU 256 HB2 0.04 0.16 -0.14 -0.04 1.64 1.66 3blxM1 LEU 256 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 3blxM1 LEU 256 HG -0.02 -0.21 -0.39 -0.04 1.64 0.99 3blxM1 LEU 256 HD13 0.02 0.01 -0.14 -0.04 0.93 0.77 3blxM1 LEU 256 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3blxM1 VAL 257 H -0.02 0.23 -0.16 -0.55 8.24 7.74 3blxM1 VAL 257 HA -0.07 0.36 0.72 -0.75 4.13 4.38 3blxM1 VAL 257 HB -0.03 -0.18 0.17 -0.04 2.12 2.04 3blxM1 VAL 257 HG13 -0.42 0.07 -0.20 -0.04 0.97 0.38 3blxM1 VAL 257 HG23 0.17 0.02 -0.15 -0.04 0.95 0.95 3blxM1 ALA 258 H -0.07 0.33 0.26 -0.55 8.40 8.38 3blxM1 ALA 258 HA -0.00 0.07 0.59 -0.75 4.34 4.25 3blxM1 ALA 258 HB3 0.01 0.02 0.00 -0.04 1.41 1.41 3blxM1 GLY 259 H 0.02 0.19 0.25 -0.55 8.43 8.34 3blxM1 GLY 259 HA2 -0.06 0.20 0.80 -0.51 4.01 4.45 3blxM1 GLY 259 HA3 -0.05 0.10 0.47 -0.51 4.01 4.02 3blxM1 ALA 260 H -0.07 0.68 0.41 -0.55 8.40 8.87 3blxM1 ALA 260 HA -0.41 0.06 0.68 -0.75 4.34 3.92 3blxM1 ALA 260 HB3 -0.30 0.01 -0.03 -0.04 1.41 1.05 3blxM1 ASN 261 H -0.74 0.62 0.30 -0.55 8.53 8.16 3blxM1 ASN 261 HA -0.31 0.34 1.06 -0.75 4.76 5.10 3blxM1 ASN 261 HB2 -0.33 0.01 0.15 -0.04 2.88 2.67 3blxM1 ASN 261 HB3 -0.26 -0.01 -0.06 -0.04 2.79 2.41 3blxM1 ASN 261 HD21 -0.15 -0.00 -0.23 -0.04 7.03 6.61 3blxM1 ASN 261 HD22 -0.22 0.14 -0.16 -0.04 7.74 7.45 3blxM1 PHE 262 H -0.22 0.62 0.31 -0.55 8.34 8.49 3blxM1 PHE 262 HA -0.22 0.29 1.23 -0.75 4.62 5.16 3blxM1 PHE 262 HB2 -0.39 -0.11 0.07 -0.04 3.15 2.68 3blxM1 PHE 262 HB3 -0.09 0.22 0.05 -0.04 3.06 3.20 3blxM1 PHE 262 HD2 -0.07 0.08 -0.10 -0.04 7.28 7.16 3blxM1 PHE 262 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 3blxM1 PHE 262 HZ 0.18 0.01 -0.12 -0.04 7.32 7.35 3blxM1 GLY 263 H 0.02 0.86 0.34 -0.55 8.43 9.11 3blxM1 GLY 263 HA2 -0.16 0.03 0.86 -0.51 4.01 4.22 3blxM1 GLY 263 HA3 0.09 0.11 0.43 -0.51 4.01 4.13 3blxM1 ARG 264 H 0.21 0.21 0.22 -0.55 8.46 8.54 3blxM1 ARG 264 HA 0.17 0.12 0.59 -0.75 4.34 4.46 3blxM1 ARG 264 HB2 0.19 -0.05 0.14 -0.04 1.90 2.14 3blxM1 ARG 264 HB3 0.09 -0.00 0.16 -0.04 1.80 2.01 3blxM1 ARG 264 HG2 0.05 0.08 -0.10 -0.04 1.67 1.67 3blxM1 ARG 264 HG3 0.11 -0.01 0.07 -0.04 1.67 1.79 3blxM1 ARG 264 HD2 0.06 -0.05 0.02 -0.04 3.22 3.21 3blxM1 ARG 264 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 3blxM1 ASP 265 H -0.08 0.01 0.02 -0.55 8.40 7.80 3blxM1 ASP 265 HA -0.14 0.28 0.86 -0.75 4.63 4.87 3blxM1 ASP 265 HB2 -0.88 -0.03 0.05 -0.04 2.71 1.81 3blxM1 ASP 265 HB3 -0.64 0.12 0.10 -0.04 2.70 2.24 3blxM1 TYR 266 H -0.01 -0.09 -0.10 -0.55 8.29 7.54 3blxM1 TYR 266 HA 0.04 0.49 1.04 -0.75 4.56 5.37 3blxM1 TYR 266 HB2 -0.03 -0.11 -0.06 -0.04 3.06 2.82 3blxM1 TYR 266 HB3 -0.03 0.02 -0.04 -0.04 2.98 2.89 3blxM1 TYR 266 HD2 0.02 0.12 -0.00 -0.04 7.15 7.24 3blxM1 TYR 266 HE2 0.02 0.10 -0.01 -0.04 6.85 6.91 3blxM1 ALA 267 H 0.10 0.69 0.38 -0.55 8.40 9.02 3blxM1 ALA 267 HA -0.38 0.24 0.85 -0.75 4.34 4.29 3blxM1 ALA 267 HB3 -0.36 0.00 0.05 -0.04 1.41 1.06 3blxM1 VAL 268 H -0.62 0.69 0.30 -0.55 8.24 8.06 3blxM1 VAL 268 HA -0.08 0.18 0.92 -0.75 4.13 4.40 3blxM1 VAL 268 HB -0.21 -0.03 0.02 -0.04 2.12 1.86 3blxM1 VAL 268 HG13 -0.08 -0.03 -0.34 -0.04 0.97 0.47 3blxM1 VAL 268 HG23 -0.08 -0.02 -0.26 -0.04 0.95 0.55 3blxM1 PHE 269 H 0.22 0.84 0.34 -0.55 8.34 9.19 3blxM1 PHE 269 HA -0.15 0.11 0.94 -0.75 4.62 4.76 3blxM1 PHE 269 HB2 -0.04 -0.02 0.17 -0.04 3.15 3.21 3blxM1 PHE 269 HB3 -0.05 0.04 0.10 -0.04 3.06 3.11 3blxM1 PHE 269 HD2 -0.07 0.15 0.06 -0.04 7.28 7.38 3blxM1 PHE 269 HE2 -0.05 0.04 -0.16 -0.04 7.38 7.16 3blxM1 PHE 269 HZ -0.26 0.07 -0.10 -0.04 7.32 6.98 3blxM1 GLU 270 H 0.02 0.53 0.13 -0.55 8.60 8.73 3blxM1 GLU 270 HA -0.01 0.12 0.55 -0.75 4.29 4.20 3blxM1 GLU 270 HB2 -0.04 0.13 0.08 -0.04 2.09 2.21 3blxM1 GLU 270 HB3 -0.05 0.02 -0.39 -0.04 1.99 1.53 3blxM1 GLU 270 HG2 -0.10 -0.04 -0.31 -0.04 2.34 1.85 3blxM1 GLU 270 HG3 -0.05 0.09 -0.62 -0.04 2.34 1.72 3blxM1 PRO 271 HA 0.02 0.15 0.45 -0.51 4.44 4.56 3blxM1 PRO 271 HB2 0.15 -0.17 0.03 -0.04 2.28 2.25 3blxM1 PRO 271 HB3 0.18 0.05 0.04 -0.04 2.02 2.25 3blxM1 PRO 271 HG2 -0.05 -0.03 -0.01 -0.04 2.03 1.89 3blxM1 PRO 271 HG3 0.04 -0.03 -0.09 -0.04 2.03 1.91 3blxM1 PRO 271 HD2 -0.04 0.17 0.12 -0.04 3.68 3.89 3blxM1 PRO 271 HD3 -0.04 0.24 0.22 -0.04 3.65 4.03 3blxM1 GLY 272 H -0.04 0.50 -0.10 -0.55 8.43 8.25 3blxM1 GLY 272 HA2 -0.05 0.12 0.27 -0.51 4.01 3.84 3blxM1 GLY 272 HA3 -0.12 0.16 0.23 -0.51 4.01 3.77 3blxM1 SER 273 H 0.03 0.01 -0.36 -0.55 8.46 7.60 3blxM1 SER 273 HA 0.08 0.35 0.88 -0.75 4.49 5.04 3blxM1 SER 273 HB2 0.05 0.02 0.08 -0.04 3.95 4.05 3blxM1 SER 273 HB3 0.06 -0.19 0.08 -0.04 3.93 3.84 3blxM1 ARG 274 H 0.05 0.40 -0.22 -0.55 8.46 8.13 3blxM1 ARG 274 HA 0.02 0.07 0.19 -0.75 4.34 3.86 3blxM1 ARG 274 HB2 0.03 0.23 -0.26 -0.04 1.90 1.85 3blxM1 ARG 274 HB3 0.00 -0.13 0.17 -0.04 1.80 1.80 3blxM1 ARG 274 HG2 0.00 0.20 -0.01 -0.04 1.67 1.82 3blxM1 ARG 274 HG3 -0.01 -0.07 -0.06 -0.04 1.67 1.49 3blxM1 ARG 274 HD2 -0.00 0.06 -0.23 -0.04 3.22 3.01 3blxM1 ARG 274 HD3 0.00 0.05 -0.27 -0.04 3.22 2.97 3blxM1 HIS 275 H 0.14 -0.00 -0.50 -0.55 8.41 7.50 3blxM1 HIS 275 HA 0.05 -0.08 0.12 -0.75 4.63 3.97 3blxM1 HIS 275 HB2 -0.01 0.08 -0.45 -0.04 3.26 2.83 3blxM1 HIS 275 HB3 0.23 0.13 0.06 -0.04 3.20 3.58 3blxM1 HIS 275 HD2 -0.00 -0.04 -0.11 -0.04 6.97 6.78 3blxM1 HIS 275 HE1 0.01 0.18 0.07 -0.04 7.75 7.96 3blxM1 VAL 276 H 0.07 0.30 -0.32 -0.55 8.24 7.74 3blxM1 VAL 276 HA 0.08 0.14 0.17 -0.75 4.13 3.77 3blxM1 VAL 276 HB 0.04 -0.02 -0.04 -0.04 2.12 2.06 3blxM1 VAL 276 HG13 0.05 0.03 -0.00 -0.04 0.97 1.00 3blxM1 VAL 276 HG23 0.04 0.04 0.07 -0.04 0.95 1.06 3blxM1 GLY 277 H 0.04 0.08 -0.11 -0.55 8.43 7.90 3blxM1 GLY 277 HA2 0.04 0.14 0.57 -0.51 4.01 4.25 3blxM1 GLY 277 HA3 0.02 0.05 0.29 -0.51 4.01 3.87 3blxM1 LEU 278 H 0.09 0.20 -0.67 -0.55 8.37 7.44 3blxM1 LEU 278 HA 0.04 0.12 0.79 -0.75 4.35 4.54 3blxM1 LEU 278 HB2 -0.02 -0.12 0.02 -0.04 1.64 1.48 3blxM1 LEU 278 HB3 0.27 0.00 0.21 -0.04 1.64 2.09 3blxM1 LEU 278 HG -0.17 -0.09 0.02 -0.04 1.64 1.35 3blxM1 LEU 278 HD13 0.02 0.00 0.07 -0.04 0.93 0.99 3blxM1 LEU 278 HD23 -0.04 0.05 -0.08 -0.04 0.89 0.78 3blxM1 ASP 279 H 0.07 0.21 -0.34 -0.55 8.40 7.79 3blxM1 ASP 279 HA -0.36 0.10 0.73 -0.75 4.63 4.35 3blxM1 ASP 279 HB2 0.04 -0.06 0.12 -0.04 2.71 2.76 3blxM1 ASP 279 HB3 0.26 -0.02 0.13 -0.04 2.70 3.03 3blxM1 ILE 280 H -0.01 0.09 -0.09 -0.55 8.25 7.69 3blxM1 ILE 280 HA -0.03 0.03 0.40 -0.75 4.18 3.83 3blxM1 ILE 280 HB -0.02 0.01 -0.05 -0.04 1.89 1.79 3blxM1 ILE 280 HG12 -0.00 -0.04 0.13 -0.04 1.49 1.54 3blxM1 ILE 280 HG13 -0.02 -0.07 0.04 -0.04 1.21 1.12 3blxM1 ILE 280 HG23 -0.01 0.03 0.06 -0.04 0.93 0.97 3blxM1 ILE 280 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 3blxM1 LYS 281 H -0.04 0.16 0.18 -0.55 8.42 8.17 3blxM1 LYS 281 HA -0.08 0.15 0.74 -0.75 4.32 4.38 3blxM1 LYS 281 HB2 -0.06 0.10 0.20 -0.04 1.87 2.07 3blxM1 LYS 281 HB3 -0.04 -0.02 0.20 -0.04 1.79 1.89 3blxM1 LYS 281 HG2 -0.12 -0.02 -0.02 -0.04 1.46 1.26 3blxM1 LYS 281 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 3blxM1 LYS 281 HD2 -0.05 -0.02 -0.15 -0.04 1.69 1.43 3blxM1 LYS 281 HD3 -0.07 0.23 -0.05 -0.04 1.68 1.74 3blxM1 LYS 281 HE2 -0.10 -0.11 -0.05 -0.04 2.99 2.69 3blxM1 LYS 281 HE3 -0.06 -0.05 -0.00 -0.04 2.99 2.83 3blxM1 GLY 282 H -0.04 0.24 0.04 -0.55 8.43 8.13 3blxM1 GLY 282 HA2 -0.02 0.17 0.38 -0.51 4.01 4.02 3blxM1 GLY 282 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 3blxM1 GLN 283 H -0.02 0.19 0.09 -0.55 8.47 8.18 3blxM1 GLN 283 HA -0.03 0.06 0.68 -0.75 4.36 4.31 3blxM1 GLN 283 HB2 -0.02 0.05 0.11 -0.04 2.15 2.24 3blxM1 GLN 283 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 3blxM1 GLN 283 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 3blxM1 GLN 283 HG3 -0.02 0.05 0.01 -0.04 2.39 2.40 3blxM1 GLN 283 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 3blxM1 GLN 283 HE22 -0.02 0.05 -0.09 -0.04 7.69 7.58 3blxM1 ASN 284 H -0.03 0.14 0.20 -0.55 8.53 8.29 3blxM1 ASN 284 HA -0.02 -0.00 0.40 -0.75 4.76 4.39 3blxM1 ASN 284 HB2 -0.01 0.02 -0.08 -0.04 2.88 2.78 3blxM1 ASN 284 HB3 -0.00 0.18 0.10 -0.04 2.79 3.02 3blxM1 ASN 284 HD21 0.00 -0.02 0.07 -0.04 7.03 7.05 3blxM1 ASN 284 HD22 -0.01 0.05 0.12 -0.04 7.74 7.86 3blxM1 VAL 285 H -0.02 0.08 -0.21 -0.55 8.24 7.54 3blxM1 VAL 285 HA -0.01 0.22 1.00 -0.75 4.13 4.58 3blxM1 VAL 285 HB -0.02 0.01 0.02 -0.04 2.12 2.08 3blxM1 VAL 285 HG13 -0.02 0.10 -0.21 -0.04 0.97 0.80 3blxM1 VAL 285 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3blxM1 ALA 286 H -0.02 -0.08 0.07 -0.55 8.40 7.81 3blxM1 ALA 286 HA -0.00 0.08 0.31 -0.75 4.34 3.98 3blxM1 ALA 286 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 3blxM1 ASN 287 H 0.02 0.11 0.17 -0.55 8.53 8.29 3blxM1 ASN 287 HA -0.07 0.21 0.69 -0.75 4.76 4.85 3blxM1 ASN 287 HB2 -0.08 -0.01 0.12 -0.04 2.88 2.87 3blxM1 ASN 287 HB3 -0.03 -0.06 0.20 -0.04 2.79 2.86 3blxM1 ASN 287 HD21 -0.12 0.12 -0.08 -0.04 7.03 6.91 3blxM1 ASN 287 HD22 -0.09 -0.01 -0.10 -0.04 7.74 7.49 3blxM1 PRO 288 HA 0.07 0.07 0.56 -0.51 4.44 4.64 3blxM1 PRO 288 HB2 0.10 0.05 0.01 -0.04 2.28 2.41 3blxM1 PRO 288 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 3blxM1 PRO 288 HG2 0.37 0.10 0.04 -0.04 2.03 2.49 3blxM1 PRO 288 HG3 0.14 0.01 0.08 -0.04 2.03 2.22 3blxM1 PRO 288 HD2 0.23 0.13 0.18 -0.04 3.68 4.17 3blxM1 PRO 288 HD3 0.04 0.22 0.36 -0.04 3.65 4.23 3blxM1 THR 289 H 0.10 0.11 -0.27 -0.55 8.28 7.67 3blxM1 THR 289 HA 0.16 0.05 0.21 -0.75 4.39 4.05 3blxM1 THR 289 HB 0.05 0.26 0.10 -0.04 4.32 4.70 3blxM1 THR 289 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 3blxM1 ALA 290 H 0.08 0.31 -0.16 -0.55 8.40 8.08 3blxM1 ALA 290 HA 0.04 0.08 0.07 -0.75 4.34 3.77 3blxM1 ALA 290 HB3 0.10 -0.01 -0.11 -0.04 1.41 1.35 3blxM1 MET 291 H 0.09 0.08 -0.19 -0.55 8.47 7.90 3blxM1 MET 291 HA -0.01 0.05 0.41 -0.75 4.52 4.22 3blxM1 MET 291 HB2 -0.05 -0.08 0.05 -0.04 2.15 2.03 3blxM1 MET 291 HB3 -0.03 0.15 0.07 -0.04 2.03 2.18 3blxM1 MET 291 HG2 -0.14 -0.02 -0.30 -0.04 2.63 2.13 3blxM1 MET 291 HG3 -0.12 0.01 -0.21 -0.04 2.56 2.20 3blxM1 MET 291 HE3 -0.14 0.04 0.04 -0.04 2.10 2.00 3blxM1 ILE 292 H 0.03 0.48 -0.23 -0.55 8.25 7.98 3blxM1 ILE 292 HA -0.02 0.02 0.27 -0.75 4.18 3.69 3blxM1 ILE 292 HB 0.03 0.06 0.05 -0.04 1.89 1.98 3blxM1 ILE 292 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.28 3blxM1 ILE 292 HG13 0.02 0.22 -0.02 -0.04 1.21 1.39 3blxM1 ILE 292 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 3blxM1 ILE 292 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 3blxM1 LEU 293 H 0.03 0.78 -0.00 -0.55 8.37 8.62 3blxM1 LEU 293 HA 0.02 0.04 0.51 -0.75 4.35 4.16 3blxM1 LEU 293 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 3blxM1 LEU 293 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 3blxM1 LEU 293 HG 0.00 0.11 0.06 -0.04 1.64 1.78 3blxM1 LEU 293 HD13 0.05 0.00 -0.06 -0.04 0.93 0.87 3blxM1 LEU 293 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 3blxM1 SER 294 H 0.03 0.61 -0.23 -0.55 8.46 8.32 3blxM1 SER 294 HA 0.09 0.04 0.54 -0.75 4.49 4.41 3blxM1 SER 294 HB2 0.03 0.15 0.12 -0.04 3.95 4.21 3blxM1 SER 294 HB3 0.11 -0.05 -0.04 -0.04 3.93 3.91 3blxM1 SER 295 H 0.00 0.61 -0.12 -0.55 8.46 8.41 3blxM1 SER 295 HA -0.03 -0.02 0.40 -0.75 4.49 4.09 3blxM1 SER 295 HB2 -0.06 0.08 0.19 -0.04 3.95 4.11 3blxM1 SER 295 HB3 0.09 0.28 0.11 -0.04 3.93 4.36 3blxM1 THR 296 H 0.04 0.35 -0.41 -0.55 8.28 7.72 3blxM1 THR 296 HA 0.07 -0.03 0.50 -0.75 4.39 4.17 3blxM1 THR 296 HB 0.05 -0.08 0.08 -0.04 4.32 4.33 3blxM1 THR 296 HG23 0.07 0.07 -0.03 -0.04 1.22 1.28 3blxM1 LEU 297 H 0.02 0.45 -0.08 -0.55 8.37 8.22 3blxM1 LEU 297 HA 0.09 0.03 0.50 -0.75 4.35 4.22 3blxM1 LEU 297 HB2 0.17 0.22 0.22 -0.04 1.64 2.21 3blxM1 LEU 297 HB3 0.41 -0.03 -0.04 -0.04 1.64 1.94 3blxM1 LEU 297 HG 0.10 0.12 0.06 -0.04 1.64 1.87 3blxM1 LEU 297 HD13 0.17 -0.01 -0.16 -0.04 0.93 0.90 3blxM1 LEU 297 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3blxM1 MET 298 H -0.48 0.56 -0.18 -0.55 8.47 7.82 3blxM1 MET 298 HA -1.49 0.05 0.44 -0.75 4.52 2.77 3blxM1 MET 298 HB2 -1.11 -0.02 0.07 -0.04 2.15 1.05 3blxM1 MET 298 HB3 -0.29 0.18 0.12 -0.04 2.03 2.00 3blxM1 MET 298 HG2 -0.22 -0.02 -0.26 -0.04 2.63 2.09 3blxM1 MET 298 HG3 -0.36 -0.01 -0.04 -0.04 2.56 2.11 3blxM1 MET 298 HE3 0.19 -0.01 -0.11 -0.04 2.10 2.13 3blxM1 LEU 299 H -0.08 0.45 -0.11 -0.55 8.37 8.08 3blxM1 LEU 299 HA -0.11 0.03 0.38 -0.75 4.35 3.90 3blxM1 LEU 299 HB2 0.01 0.15 0.17 -0.04 1.64 1.92 3blxM1 LEU 299 HB3 -0.02 -0.34 0.01 -0.04 1.64 1.25 3blxM1 LEU 299 HG 0.15 0.26 0.02 -0.04 1.64 2.03 3blxM1 LEU 299 HD13 -0.05 -0.05 -0.19 -0.04 0.93 0.60 3blxM1 LEU 299 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 3blxM1 ASN 300 H 0.01 0.73 -0.13 -0.55 8.53 8.59 3blxM1 ASN 300 HA 0.05 -0.06 0.23 -0.75 4.76 4.23 3blxM1 ASN 300 HB2 0.13 0.18 0.15 -0.04 2.88 3.29 3blxM1 ASN 300 HB3 0.15 0.01 -0.07 -0.04 2.79 2.85 3blxM1 ASN 300 HD21 0.09 -0.04 -0.07 -0.04 7.03 6.96 3blxM1 ASN 300 HD22 0.12 0.01 -0.03 -0.04 7.74 7.80 3blxM1 HIS 301 H 0.12 0.39 -0.41 -0.55 8.41 7.97 3blxM1 HIS 301 HA 0.13 0.03 0.31 -0.75 4.63 4.34 3blxM1 HIS 301 HB2 0.32 0.06 0.09 -0.04 3.26 3.68 3blxM1 HIS 301 HB3 0.08 0.08 0.09 -0.04 3.20 3.41 3blxM1 HIS 301 HD2 0.37 -0.03 -0.04 -0.04 6.97 7.23 3blxM1 HIS 301 HE1 0.21 0.06 -0.10 -0.04 7.75 7.87 3blxM1 LEU 302 H -0.06 0.48 -0.09 -0.55 8.37 8.16 3blxM1 LEU 302 HA -0.23 0.10 0.45 -0.75 4.35 3.92 3blxM1 LEU 302 HB2 -0.32 -0.04 0.11 -0.04 1.64 1.34 3blxM1 LEU 302 HB3 -0.96 -0.04 0.09 -0.04 1.64 0.69 3blxM1 LEU 302 HG -0.17 0.10 0.00 -0.04 1.64 1.53 3blxM1 LEU 302 HD13 -0.40 -0.04 -0.12 -0.04 0.93 0.33 3blxM1 LEU 302 HD23 -0.60 0.01 -0.00 -0.04 0.89 0.25 3blxM1 GLY 303 H -0.04 0.34 -0.68 -0.55 8.43 7.50 3blxM1 GLY 303 HA2 -0.00 0.07 0.25 -0.51 4.01 3.81 3blxM1 GLY 303 HA3 0.01 0.08 0.54 -0.51 4.01 4.13 3blxM1 LEU 304 H -0.05 0.17 -0.39 -0.55 8.37 7.55 3blxM1 LEU 304 HA 0.11 0.11 0.56 -0.75 4.35 4.37 3blxM1 LEU 304 HB2 -0.03 0.00 0.14 -0.04 1.64 1.70 3blxM1 LEU 304 HB3 0.14 -0.17 0.13 -0.04 1.64 1.70 3blxM1 LEU 304 HG -0.09 0.11 -0.09 -0.04 1.64 1.53 3blxM1 LEU 304 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.65 3blxM1 LEU 304 HD23 0.18 0.03 -0.02 -0.04 0.89 1.03 3blxM1 ASN 305 H 0.08 0.06 -0.03 -0.55 8.53 8.09 3blxM1 ASN 305 HA 0.05 -0.15 0.26 -0.75 4.76 4.16 3blxM1 ASN 305 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.84 3blxM1 ASN 305 HB3 0.03 0.04 -0.56 -0.04 2.79 2.26 3blxM1 ASN 305 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.93 3blxM1 ASN 305 HD22 0.03 0.07 -0.13 -0.04 7.74 7.67 3blxM1 GLU 306 H 0.02 0.40 -0.41 -0.55 8.60 8.07 3blxM1 GLU 306 HA -0.04 0.16 0.71 -0.75 4.29 4.37 3blxM1 GLU 306 HB2 -0.24 -0.05 0.06 -0.04 2.09 1.82 3blxM1 GLU 306 HB3 -0.14 0.04 0.05 -0.04 1.99 1.90 3blxM1 GLU 306 HG2 -0.07 0.02 0.04 -0.04 2.34 2.29 3blxM1 GLU 306 HG3 -0.03 0.04 0.06 -0.04 2.34 2.36 3blxM1 TYR 307 H 0.03 0.15 -0.05 -0.55 8.29 7.87 3blxM1 TYR 307 HA -0.06 0.16 0.39 -0.75 4.56 4.29 3blxM1 TYR 307 HB2 -0.12 -0.17 0.04 -0.04 3.06 2.77 3blxM1 TYR 307 HB3 -0.18 0.06 -0.04 -0.04 2.98 2.79 3blxM1 TYR 307 HD2 -0.09 -0.07 0.02 -0.04 7.15 6.96 3blxM1 TYR 307 HE2 -0.05 0.20 -0.01 -0.04 6.85 6.95 3blxM1 ALA 308 H 0.07 -0.14 -0.56 -0.55 8.40 7.22 3blxM1 ALA 308 HA 0.05 0.09 0.42 -0.75 4.34 4.15 3blxM1 ALA 308 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 3blxM1 THR 309 H 0.03 0.49 -0.22 -0.55 8.28 8.02 3blxM1 THR 309 HA 0.04 0.04 0.46 -0.75 4.39 4.18 3blxM1 THR 309 HB 0.00 0.07 0.12 -0.04 4.32 4.47 3blxM1 THR 309 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 3blxM1 ARG 310 H 0.00 0.43 -0.23 -0.55 8.46 8.10 3blxM1 ARG 310 HA 0.00 0.05 0.45 -0.75 4.34 4.09 3blxM1 ARG 310 HB2 -0.01 0.04 0.11 -0.04 1.90 2.01 3blxM1 ARG 310 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 3blxM1 ARG 310 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 3blxM1 ARG 310 HG3 -0.05 0.05 0.02 -0.04 1.67 1.65 3blxM1 ARG 310 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.02 3blxM1 ARG 310 HD3 -0.16 -0.05 -0.13 -0.04 3.22 2.84 3blxM1 ILE 311 H 0.03 0.55 -0.09 -0.55 8.25 8.19 3blxM1 ILE 311 HA 0.01 0.03 0.34 -0.75 4.18 3.80 3blxM1 ILE 311 HB 0.06 0.06 0.09 -0.04 1.89 2.05 3blxM1 ILE 311 HG12 0.05 -0.03 -0.02 -0.04 1.49 1.46 3blxM1 ILE 311 HG13 0.04 0.13 0.09 -0.04 1.21 1.43 3blxM1 ILE 311 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.76 3blxM1 ILE 311 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 3blxM1 SER 312 H 0.03 0.47 -0.40 -0.55 8.46 8.01 3blxM1 SER 312 HA -0.09 -0.02 0.43 -0.75 4.49 4.06 3blxM1 SER 312 HB2 0.05 0.10 0.11 -0.04 3.95 4.17 3blxM1 SER 312 HB3 0.08 0.10 0.12 -0.04 3.93 4.20 3blxM1 LYS 313 H 0.05 0.61 -0.06 -0.55 8.42 8.47 3blxM1 LYS 313 HA 0.14 -0.01 0.50 -0.75 4.32 4.20 3blxM1 LYS 313 HB2 0.05 0.10 0.16 -0.04 1.87 2.15 3blxM1 LYS 313 HB3 0.03 0.08 0.15 -0.04 1.79 2.01 3blxM1 LYS 313 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 3blxM1 LYS 313 HG3 0.06 -0.04 0.05 -0.04 1.46 1.49 3blxM1 LYS 313 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 3blxM1 LYS 313 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 3blxM1 LYS 313 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3blxM1 LYS 313 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 3blxM1 ALA 314 H 0.00 0.68 -0.09 -0.55 8.40 8.45 3blxM1 ALA 314 HA -0.01 0.01 0.42 -0.75 4.34 4.01 3blxM1 ALA 314 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3blxM1 VAL 315 H -0.09 0.51 -0.21 -0.55 8.24 7.91 3blxM1 VAL 315 HA -0.12 0.04 0.35 -0.75 4.13 3.64 3blxM1 VAL 315 HB -0.07 -0.10 0.05 -0.04 2.12 1.96 3blxM1 VAL 315 HG13 -0.09 0.09 0.04 -0.04 0.97 0.98 3blxM1 VAL 315 HG23 -0.20 0.01 -0.14 -0.04 0.95 0.57 3blxM1 HIS 316 H -0.08 0.53 -0.14 -0.55 8.41 8.17 3blxM1 HIS 316 HA 0.07 -0.02 0.46 -0.75 4.63 4.38 3blxM1 HIS 316 HB2 0.03 0.12 0.18 -0.04 3.26 3.55 3blxM1 HIS 316 HB3 0.04 -0.07 0.03 -0.04 3.20 3.16 3blxM1 HIS 316 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.74 3blxM1 HIS 316 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 3blxM1 GLU 317 H 0.10 0.65 -0.10 -0.55 8.60 8.71 3blxM1 GLU 317 HA 0.08 -0.00 0.50 -0.75 4.29 4.11 3blxM1 GLU 317 HB2 0.05 0.16 0.14 -0.04 2.09 2.40 3blxM1 GLU 317 HB3 0.03 0.07 0.13 -0.04 1.99 2.18 3blxM1 GLU 317 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 3blxM1 GLU 317 HG3 0.04 -0.05 0.04 -0.04 2.34 2.33 3blxM1 THR 318 H 0.03 0.63 -0.05 -0.55 8.28 8.35 3blxM1 THR 318 HA 0.07 0.02 0.40 -0.75 4.39 4.13 3blxM1 THR 318 HB -0.04 0.02 0.11 -0.04 4.32 4.37 3blxM1 THR 318 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.10 3blxM1 ILE 319 H 0.17 0.42 -0.27 -0.55 8.25 8.01 3blxM1 ILE 319 HA 0.19 0.11 0.55 -0.75 4.18 4.28 3blxM1 ILE 319 HB 0.10 -0.07 0.03 -0.04 1.89 1.91 3blxM1 ILE 319 HG12 0.15 -0.05 -0.05 -0.04 1.49 1.50 3blxM1 ILE 319 HG13 0.14 0.13 -0.14 -0.04 1.21 1.30 3blxM1 ILE 319 HG23 0.35 0.15 0.03 -0.04 0.93 1.41 3blxM1 ILE 319 HD13 0.07 -0.02 -0.31 -0.04 0.88 0.58 3blxM1 ALA 320 H 0.11 0.35 -0.28 -0.55 8.40 8.03 3blxM1 ALA 320 HA 0.07 -0.10 0.43 -0.75 4.34 3.98 3blxM1 ALA 320 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 3blxM1 GLU 321 H 0.08 0.44 -0.10 -0.55 8.60 8.47 3blxM1 GLU 321 HA 0.05 0.03 0.80 -0.75 4.29 4.41 3blxM1 GLU 321 HB2 0.08 0.07 0.18 -0.04 2.09 2.38 3blxM1 GLU 321 HB3 0.06 -0.09 0.08 -0.04 1.99 1.99 3blxM1 GLU 321 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 3blxM1 GLU 321 HG3 0.06 0.09 0.08 -0.04 2.34 2.53 3blxM1 GLY 322 H 0.04 0.14 0.10 -0.55 8.43 8.15 3blxM1 GLY 322 HA2 0.04 0.17 0.14 -0.51 4.01 3.85 3blxM1 GLY 322 HA3 0.02 -0.02 0.33 -0.51 4.01 3.84 3blxM1 LYS 323 H 0.06 0.22 -0.80 -0.55 8.42 7.34 3blxM1 LYS 323 HA -0.05 0.02 0.68 -0.75 4.32 4.22 3blxM1 LYS 323 HB2 0.13 0.07 0.03 -0.04 1.87 2.06 3blxM1 LYS 323 HB3 -0.13 -0.06 0.04 -0.04 1.79 1.60 3blxM1 LYS 323 HG2 0.04 0.01 -0.07 -0.04 1.46 1.39 3blxM1 LYS 323 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 3blxM1 LYS 323 HD2 0.00 -0.09 -0.42 -0.04 1.69 1.14 3blxM1 LYS 323 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 3blxM1 LYS 323 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3blxM1 LYS 323 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.85 3blxM1 HIS 324 H -0.12 0.10 0.20 -0.55 8.41 8.03 3blxM1 HIS 324 HA 0.07 -0.10 0.32 -0.75 4.63 4.16 3blxM1 HIS 324 HB2 0.12 0.47 0.11 -0.04 3.26 3.92 3blxM1 HIS 324 HB3 0.15 -0.08 0.04 -0.04 3.20 3.27 3blxM1 HIS 324 HD2 0.05 -0.10 -0.02 -0.04 6.97 6.85 3blxM1 HIS 324 HE1 0.02 0.01 -0.05 -0.04 7.75 7.69 3blxM1 THR 325 H 0.09 0.18 -0.76 -0.55 8.28 7.24 3blxM1 THR 325 HA -0.10 0.04 0.43 -0.75 4.39 4.00 3blxM1 THR 325 HB 0.02 0.13 -0.09 -0.04 4.32 4.34 3blxM1 THR 325 HG23 -0.08 -0.04 -0.20 -0.04 1.22 0.87 3blxM1 THR 326 H -0.45 0.07 0.09 -0.55 8.28 7.45 3blxM1 THR 326 HA -0.09 0.42 0.43 -0.75 4.39 4.39 3blxM1 THR 326 HB -0.38 0.02 0.01 -0.04 4.32 3.94 3blxM1 THR 326 HG23 -0.23 -0.10 -0.06 -0.04 1.22 0.79 3blxM1 ARG 327 H -0.06 0.27 0.05 -0.55 8.46 8.17 3blxM1 ARG 327 HA -0.04 0.36 -0.14 -0.75 4.34 3.76 3blxM1 ARG 327 HB2 -0.03 0.09 0.07 -0.04 1.90 2.00 3blxM1 ARG 327 HB3 -0.03 0.02 0.01 -0.04 1.80 1.76 3blxM1 ARG 327 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.57 3blxM1 ARG 327 HG3 -0.03 0.01 -0.28 -0.04 1.67 1.33 3blxM1 ARG 327 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 3blxM1 ARG 327 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3blxM1 ASP 328 H -0.07 0.02 -0.28 -0.55 8.40 7.53 3blxM1 ASP 328 HA -0.03 0.16 0.48 -0.75 4.63 4.48 3blxM1 ASP 328 HB2 -0.04 0.08 0.06 -0.04 2.71 2.77 3blxM1 ASP 328 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.66 3blxM1 ILE 329 H -0.08 0.16 -0.23 -0.55 8.25 7.55 3blxM1 ILE 329 HA -0.03 0.30 0.95 -0.75 4.18 4.64 3blxM1 ILE 329 HB -0.03 0.10 0.23 -0.04 1.89 2.15 3blxM1 ILE 329 HG12 -0.13 -0.19 -0.02 -0.04 1.49 1.10 3blxM1 ILE 329 HG13 -0.09 0.07 -0.08 -0.04 1.21 1.06 3blxM1 ILE 329 HG23 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3blxM1 ILE 329 HD13 -0.11 0.01 -0.01 -0.04 0.88 0.73 3blxM1 GLY 330 H -0.04 0.25 -0.39 -0.55 8.43 7.71 3blxM1 GLY 330 HA2 -0.02 0.02 0.28 -0.51 4.01 3.78 3blxM1 GLY 330 HA3 -0.02 0.12 0.46 -0.51 4.01 4.07 3blxM1 GLY 331 H -0.05 0.18 -0.33 -0.55 8.43 7.69 3blxM1 GLY 331 HA2 -0.02 0.16 0.62 -0.51 4.01 4.26 3blxM1 GLY 331 HA3 -0.03 0.08 0.09 -0.51 4.01 3.63 3blxM1 SER 332 H -0.02 0.02 0.16 -0.55 8.46 8.07 3blxM1 SER 332 HA -0.02 0.13 0.67 -0.75 4.49 4.51 3blxM1 SER 332 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 3blxM1 SER 332 HB3 -0.02 0.12 -0.10 -0.04 3.93 3.89 3blxM1 SER 333 H -0.01 0.26 0.15 -0.55 8.46 8.32 3blxM1 SER 333 HA 0.03 0.05 0.63 -0.75 4.49 4.44 3blxM1 SER 333 HB2 0.10 0.27 -0.22 -0.04 3.95 4.06 3blxM1 SER 333 HB3 0.12 -0.11 0.09 -0.04 3.93 3.98 3blxM1 SER 334 H 0.05 0.04 0.20 -0.55 8.46 8.20 3blxM1 SER 334 HA 0.01 0.25 0.68 -0.75 4.49 4.68 3blxM1 SER 334 HB2 0.02 0.25 0.35 -0.04 3.95 4.52 3blxM1 SER 334 HB3 0.02 0.07 0.22 -0.04 3.93 4.20 3blxM1 THR 335 H 0.02 0.35 0.01 -0.55 8.28 8.12 3blxM1 THR 335 HA 0.11 0.16 0.40 -0.75 4.39 4.31 3blxM1 THR 335 HB 0.06 0.19 0.07 -0.04 4.32 4.59 3blxM1 THR 335 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.86 3blxM1 THR 336 H 0.04 0.09 -0.09 -0.55 8.28 7.77 3blxM1 THR 336 HA 0.03 0.10 0.39 -0.75 4.39 4.15 3blxM1 THR 336 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 3blxM1 THR 336 HG23 0.02 0.03 -0.18 -0.04 1.22 1.04 3blxM1 ASP 337 H 0.07 0.03 -0.28 -0.55 8.40 7.68 3blxM1 ASP 337 HA 0.07 0.06 0.40 -0.75 4.63 4.40 3blxM1 ASP 337 HB2 0.14 0.12 0.11 -0.04 2.71 3.03 3blxM1 ASP 337 HB3 0.23 0.07 0.02 -0.04 2.70 2.97 3blxM1 PHE 338 H 0.23 0.41 -0.26 -0.55 8.34 8.17 3blxM1 PHE 338 HA 0.04 0.15 0.40 -0.75 4.62 4.45 3blxM1 PHE 338 HB2 0.03 0.13 0.07 -0.04 3.15 3.33 3blxM1 PHE 338 HB3 0.01 0.04 0.17 -0.04 3.06 3.24 3blxM1 PHE 338 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 3blxM1 PHE 338 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 3blxM1 PHE 338 HZ 0.01 0.07 -0.03 -0.04 7.32 7.32 3blxM1 THR 339 H 0.08 0.61 -0.04 -0.55 8.28 8.39 3blxM1 THR 339 HA -0.18 0.02 0.40 -0.75 4.39 3.87 3blxM1 THR 339 HB -0.01 0.08 0.15 -0.04 4.32 4.50 3blxM1 THR 339 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 3blxM1 ASN 340 H -0.03 0.56 -0.15 -0.55 8.53 8.37 3blxM1 ASN 340 HA -0.05 0.00 0.37 -0.75 4.76 4.32 3blxM1 ASN 340 HB2 -0.03 0.09 0.14 -0.04 2.88 3.04 3blxM1 ASN 340 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 3blxM1 ASN 340 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.87 3blxM1 ASN 340 HD22 0.00 -0.04 -0.08 -0.04 7.74 7.59 3blxM1 GLU 341 H -0.14 0.52 -0.20 -0.55 8.60 8.23 3blxM1 GLU 341 HA -0.23 0.00 0.46 -0.75 4.29 3.77 3blxM1 GLU 341 HB2 -0.23 0.14 0.18 -0.04 2.09 2.14 3blxM1 GLU 341 HB3 -0.18 0.06 0.01 -0.04 1.99 1.85 3blxM1 GLU 341 HG2 -1.25 -0.08 0.01 -0.04 2.34 0.98 3blxM1 GLU 341 HG3 -0.33 0.09 -0.03 -0.04 2.34 2.03 3blxM1 ILE 342 H -0.25 0.48 -0.16 -0.55 8.25 7.77 3blxM1 ILE 342 HA -0.15 0.06 0.41 -0.75 4.18 3.75 3blxM1 ILE 342 HB -0.24 0.13 0.19 -0.04 1.89 1.93 3blxM1 ILE 342 HG12 -0.31 0.01 -0.17 -0.04 1.49 0.97 3blxM1 ILE 342 HG13 -0.60 0.11 0.02 -0.04 1.21 0.69 3blxM1 ILE 342 HG23 -0.11 -0.03 -0.18 -0.04 0.93 0.57 3blxM1 ILE 342 HD13 -0.67 -0.03 -0.08 -0.04 0.88 0.06 3blxM1 ILE 343 H -0.10 0.66 0.04 -0.55 8.25 8.31 3blxM1 ILE 343 HA -0.03 0.03 0.40 -0.75 4.18 3.82 3blxM1 ILE 343 HB -0.04 0.06 0.10 -0.04 1.89 1.97 3blxM1 ILE 343 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.45 3blxM1 ILE 343 HG13 -0.04 0.20 0.05 -0.04 1.21 1.38 3blxM1 ILE 343 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.78 3blxM1 ILE 343 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 3blxM1 ASN 344 H -0.08 0.42 -0.49 -0.55 8.53 7.84 3blxM1 ASN 344 HA -0.03 -0.01 0.49 -0.75 4.76 4.45 3blxM1 ASN 344 HB2 -0.07 0.05 0.13 -0.04 2.88 2.95 3blxM1 ASN 344 HB3 -0.09 0.20 0.20 -0.04 2.79 3.06 3blxM1 ASN 344 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 3blxM1 ASN 344 HD22 -0.05 0.07 -0.06 -0.04 7.74 7.66 3blxM1 LYS 345 H -0.06 0.52 -0.01 -0.55 8.42 8.32 3blxM1 LYS 345 HA -0.02 0.03 0.49 -0.75 4.32 4.07 3blxM1 LYS 345 HB2 -0.03 0.01 0.02 -0.04 1.87 1.84 3blxM1 LYS 345 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 3blxM1 LYS 345 HG2 -0.04 -0.06 0.08 -0.04 1.46 1.40 3blxM1 LYS 345 HG3 -0.07 0.13 0.18 -0.04 1.46 1.66 3blxM1 LYS 345 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 3blxM1 LYS 345 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 3blxM1 LYS 345 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3blxM1 LYS 345 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3blxM1 LEU 346 H -0.03 0.32 -0.52 -0.55 8.37 7.59 3blxM1 LEU 346 HA -0.01 0.02 0.47 -0.75 4.35 4.07 3blxM1 LEU 346 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 3blxM1 LEU 346 HB3 -0.00 0.04 -0.07 -0.04 1.64 1.57 3blxM1 LEU 346 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 3blxM1 LEU 346 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 3blxM1 LEU 346 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 3blxM1 SER 347 H -0.01 0.40 -0.02 -0.55 8.46 8.29 3blxM1 SER 347 HA -0.00 0.07 0.45 -0.75 4.49 4.26 3blxM1 SER 347 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.90 3blxM1 SER 347 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 3blxM1 THR 348 H -0.01 0.30 -0.26 -0.55 8.28 7.76 3blxM1 THR 348 HA -0.01 0.08 0.58 -0.75 4.39 4.29 3blxM1 THR 348 HB -0.00 -0.06 0.10 -0.04 4.32 4.31 3blxM1 THR 348 HG23 -0.01 0.08 0.05 -0.04 1.22 1.30 3blxM1 MET 349 H -0.01 0.20 -0.67 -0.55 8.47 7.44 3blxM1 MET 349 HA -0.01 0.02 0.27 -0.75 4.52 4.05 3blxM1 MET 349 HB2 -0.01 0.15 0.23 -0.04 2.15 2.48 3blxM1 MET 349 HB3 -0.01 -0.09 0.08 -0.04 2.03 1.97 3blxM1 MET 349 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.55 3blxM1 MET 349 HG3 -0.01 0.07 -0.03 -0.04 2.56 2.55 3blxM1 MET 349 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06