============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 28 0.840 15.234 -17.212 -33.664 -99.200 -91.000 TYR 31 0.840 9.040 -15.870 -36.297 -99.200 -91.000 TYR 52 0.840 12.029 -31.759 -38.405 -99.200 -91.000 PHE 55 1.000 12.802 -23.997 -38.988 -99.200 -91.000 HIS 75 0.900 6.866 -33.480 -42.322 -99.200 -91.000 PHE 77 1.000 10.266 -27.623 -48.819 -99.200 -91.000 HIS 89 0.900 -1.692 -22.848 -41.850 -99.200 -91.000 PHE 91 1.000 4.773 -14.568 -45.074 -99.200 -91.000 TYR 99 0.840 -2.709 -7.014 -31.782 -99.200 -91.000 HIS 102 0.900 -1.269 -3.553 -29.837 -99.200 -91.000 HIS 107 0.900 -7.419 -3.121 -18.631 -99.200 -91.000 PHE 113 1.000 -12.716 -6.065 -30.729 -99.200 -91.000 TRP 134 1.040 -13.882 -26.901 -28.690 -99.200 -91.000 TRP6 134 1.020 -15.168 -25.910 -26.969 -99.200 -91.000 HIS 137 0.900 -4.048 -35.980 -29.317 -99.200 -91.000 TYR 144 0.840 -10.139 -38.177 -40.024 -99.200 -91.000 TYR 146 0.840 -21.025 -38.943 -36.257 -99.200 -91.000 HIS 152 0.900 -21.187 -33.921 -47.623 -99.200 -91.000 HIS 179 0.900 -18.042 -24.662 -46.373 -99.200 -91.000 TYR 184 0.840 -20.293 -20.140 -47.487 -99.200 -91.000 TYR 187 0.840 -12.685 -22.546 -48.151 -99.200 -91.000 TYR 189 0.840 -12.796 -25.106 -44.330 -99.200 -91.000 PHE 222 1.000 -11.376 -23.042 -29.756 -99.200 -91.000 HIS 226 0.900 -21.732 -16.769 -34.907 -99.200 -91.000 PHE 231 1.000 -17.371 -34.121 -34.296 -99.200 -91.000 TYR 243 0.840 -13.640 -21.365 -21.273 -99.200 -91.000 HIS 248 0.900 -22.673 -15.470 -14.307 -99.200 -91.000 TYR 268 0.840 -16.384 -40.117 -25.038 -99.200 -91.000 PHE 269 1.000 -20.711 -38.289 -27.158 -99.200 -91.000 PHE 275 1.000 -16.344 -36.107 -14.618 -99.200 -91.000 HIS 287 0.900 -27.318 -24.334 -19.404 -99.200 -91.000 TYR 288 0.840 -25.020 -31.944 -21.780 -99.200 -91.000 HIS 310 0.900 -28.976 -13.289 -26.793 -99.200 -91.000 TYR 318 0.840 -25.752 -9.963 -36.796 -99.200 -91.000 PHE 320 1.000 -14.891 -10.631 -29.124 -99.200 -91.000 TRP 322 1.040 -17.711 -6.880 -27.819 -99.200 -91.000 TRP6 322 1.020 -15.654 -6.503 -26.719 -99.200 -91.000 PHE 330 1.000 -15.675 -20.800 -15.734 -99.200 -91.000 PHE 334 1.000 -3.785 -24.815 -12.912 -99.200 -91.000 HIS 338 0.900 5.381 -32.151 -10.231 -99.200 -91.000 HIS 346 0.900 -12.196 -30.763 -1.303 -99.200 -91.000 PHE 362 1.000 -10.872 -33.564 -17.013 -99.200 -91.000 HIS 381 0.900 10.841 -31.584 -9.370 -99.200 -91.000 PHE 384 1.000 1.923 -31.782 -13.502 -99.200 -91.000 HIS 386 0.900 -4.946 -32.591 -2.422 -99.200 -91.000 PHE 400 1.000 -10.957 -38.804 -21.120 -99.200 -91.000 TYR 413 0.840 -0.998 -41.474 -20.656 -99.200 -91.000 TYR 417 0.840 -3.709 -39.440 -15.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmbB1 SER 5 HA 0.02 -0.08 0.17 -0.75 4.49 3.84 2pmbB1 SER 5 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.83 2pmbB1 SER 5 HB3 0.01 0.02 -0.19 -0.04 3.93 3.74 2pmbB1 LEU 6 H 0.02 0.09 0.08 -0.55 8.37 8.02 2pmbB1 LEU 6 HA 0.01 0.08 0.76 -0.75 4.35 4.45 2pmbB1 LEU 6 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 2pmbB1 LEU 6 HB3 0.02 -0.05 0.19 -0.04 1.64 1.76 2pmbB1 LEU 6 HG 0.01 0.10 -0.22 -0.04 1.64 1.48 2pmbB1 LEU 6 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2pmbB1 LEU 6 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.73 2pmbB1 ILE 7 H 0.02 0.17 0.11 -0.55 8.25 8.01 2pmbB1 ILE 7 HA 0.04 0.38 0.93 -0.75 4.18 4.77 2pmbB1 ILE 7 HB 0.02 -0.03 0.10 -0.04 1.89 1.94 2pmbB1 ILE 7 HG12 0.01 -0.05 -0.12 -0.04 1.49 1.29 2pmbB1 ILE 7 HG13 0.01 0.09 -0.18 -0.04 1.21 1.09 2pmbB1 ILE 7 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 2pmbB1 ILE 7 HD13 0.01 0.01 -0.19 -0.04 0.88 0.66 2pmbB1 ILE 8 H 0.07 0.83 0.33 -0.55 8.25 8.94 2pmbB1 ILE 8 HA 0.09 0.10 0.84 -0.75 4.18 4.45 2pmbB1 ILE 8 HB 0.17 -0.00 0.11 -0.04 1.89 2.12 2pmbB1 ILE 8 HG12 0.13 -0.00 -0.32 -0.04 1.49 1.25 2pmbB1 ILE 8 HG13 0.37 0.02 -0.09 -0.04 1.21 1.47 2pmbB1 ILE 8 HG23 0.19 0.01 -0.08 -0.04 0.93 1.01 2pmbB1 ILE 8 HD13 0.11 0.03 -0.07 -0.04 0.88 0.90 2pmbB1 GLN 9 H 0.06 0.14 0.11 -0.55 8.47 8.24 2pmbB1 GLN 9 HA 0.05 0.30 1.03 -0.75 4.36 4.97 2pmbB1 GLN 9 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 2pmbB1 GLN 9 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 2pmbB1 GLN 9 HG2 0.04 0.14 -0.07 -0.04 2.40 2.48 2pmbB1 GLN 9 HG3 0.04 -0.04 -0.08 -0.04 2.39 2.26 2pmbB1 GLN 9 HE21 0.03 -0.04 -0.07 -0.04 6.97 6.85 2pmbB1 GLN 9 HE22 0.03 0.01 -0.10 -0.04 7.69 7.59 2pmbB1 VAL 10 H 0.05 0.84 0.36 -0.55 8.24 8.94 2pmbB1 VAL 10 HA 0.06 0.09 0.96 -0.75 4.13 4.49 2pmbB1 VAL 10 HB -0.00 -0.04 0.16 -0.04 2.12 2.19 2pmbB1 VAL 10 HG13 0.12 0.03 -0.07 -0.04 0.97 1.01 2pmbB1 VAL 10 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.74 2pmbB1 SER 11 H 0.09 0.11 0.13 -0.55 8.46 8.24 2pmbB1 SER 11 HA 0.10 0.09 0.58 -0.75 4.49 4.50 2pmbB1 SER 11 HB2 0.05 -0.00 0.09 -0.04 3.95 4.04 2pmbB1 SER 11 HB3 0.03 0.02 0.04 -0.04 3.93 3.97 2pmbB1 PRO 12 HA -0.71 0.14 0.24 -0.51 4.44 3.61 2pmbB1 PRO 12 HB2 -0.22 0.06 0.15 -0.04 2.28 2.23 2pmbB1 PRO 12 HB3 -0.19 0.08 0.10 -0.04 2.02 1.96 2pmbB1 PRO 12 HG2 -0.06 -0.03 0.05 -0.04 2.03 1.94 2pmbB1 PRO 12 HG3 -0.04 0.01 -0.21 -0.04 2.03 1.75 2pmbB1 PRO 12 HD2 0.01 -0.06 0.12 -0.04 3.68 3.71 2pmbB1 PRO 12 HD3 0.05 0.20 0.08 -0.04 3.65 3.93 2pmbB1 SER 15 HA -0.06 -0.03 0.11 -0.75 4.49 3.75 2pmbB1 SER 15 HB2 -0.05 0.06 0.09 -0.04 3.95 4.01 2pmbB1 SER 15 HB3 -0.06 -0.05 0.14 -0.04 3.93 3.91 2pmbB1 ASP 17 HA -0.03 -0.11 0.18 -0.75 4.63 3.93 2pmbB1 ASP 17 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 2pmbB1 ASP 17 HB3 0.00 0.08 0.11 -0.04 2.70 2.84 2pmbB1 LEU 18 H -0.01 0.03 0.10 -0.55 8.37 7.95 2pmbB1 LEU 18 HA 0.00 0.01 0.73 -0.75 4.35 4.35 2pmbB1 LEU 18 HB2 0.00 -0.03 0.03 -0.04 1.64 1.60 2pmbB1 LEU 18 HB3 0.00 0.02 0.01 -0.04 1.64 1.62 2pmbB1 LEU 18 HG -0.01 0.01 0.04 -0.04 1.64 1.64 2pmbB1 LEU 18 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2pmbB1 LEU 18 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2pmbB1 LEU 19 H 0.01 0.15 0.13 -0.55 8.37 8.12 2pmbB1 LEU 19 HA 0.02 0.17 0.78 -0.75 4.35 4.56 2pmbB1 LEU 19 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 2pmbB1 LEU 19 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 2pmbB1 LEU 19 HG 0.04 0.07 -0.27 -0.04 1.64 1.44 2pmbB1 LEU 19 HD13 0.03 0.00 -0.13 -0.04 0.93 0.79 2pmbB1 LEU 19 HD23 0.03 0.08 -0.14 -0.04 0.89 0.82 2pmbB1 SER 20 H 0.01 0.13 0.10 -0.55 8.46 8.15 2pmbB1 SER 20 HA 0.00 0.21 0.74 -0.75 4.49 4.68 2pmbB1 SER 20 HB2 -0.00 -0.11 0.18 -0.04 3.95 3.98 2pmbB1 SER 20 HB3 0.00 0.13 0.10 -0.04 3.93 4.12 2pmbB1 GLN 21 H -0.00 0.17 0.16 -0.55 8.47 8.25 2pmbB1 GLN 21 HA -0.00 0.19 0.58 -0.75 4.36 4.38 2pmbB1 GLN 21 HB2 -0.00 0.06 0.16 -0.04 2.15 2.32 2pmbB1 GLN 21 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.04 2pmbB1 GLN 21 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 2pmbB1 GLN 21 HG3 -0.01 -0.02 -0.06 -0.04 2.39 2.27 2pmbB1 GLN 21 HE21 -0.00 0.11 0.00 -0.04 6.97 7.03 2pmbB1 GLN 21 HE22 -0.01 -0.11 0.07 -0.04 7.69 7.61 2pmbB1 LEU 22 H -0.01 0.07 -0.08 -0.55 8.37 7.81 2pmbB1 LEU 22 HA -0.01 0.09 0.39 -0.75 4.35 4.06 2pmbB1 LEU 22 HB2 -0.01 0.00 0.08 -0.04 1.64 1.67 2pmbB1 LEU 22 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.61 2pmbB1 LEU 22 HG -0.02 0.10 -0.35 -0.04 1.64 1.34 2pmbB1 LEU 22 HD13 -0.02 0.00 0.00 -0.04 0.93 0.88 2pmbB1 LEU 22 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2pmbB1 GLU 23 H -0.00 0.00 -0.31 -0.55 8.60 7.74 2pmbB1 GLU 23 HA -0.01 0.17 0.49 -0.75 4.29 4.18 2pmbB1 GLU 23 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 2pmbB1 GLU 23 HB3 0.00 0.11 0.00 -0.04 1.99 2.07 2pmbB1 GLU 23 HG2 0.01 0.16 -0.01 -0.04 2.34 2.46 2pmbB1 GLU 23 HG3 -0.00 -0.14 -0.03 -0.04 2.34 2.13 2pmbB1 VAL 24 H -0.01 0.14 -0.55 -0.55 8.24 7.28 2pmbB1 VAL 24 HA -0.04 0.15 0.42 -0.75 4.13 3.91 2pmbB1 VAL 24 HB -0.00 0.07 0.10 -0.04 2.12 2.24 2pmbB1 VAL 24 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 2pmbB1 VAL 24 HG23 -0.01 -0.00 -0.16 -0.04 0.95 0.74 2pmbB1 GLU 25 H -0.01 0.59 0.08 -0.55 8.60 8.71 2pmbB1 GLU 25 HA -0.01 0.00 0.25 -0.75 4.29 3.78 2pmbB1 GLU 25 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.02 2pmbB1 GLU 25 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 2pmbB1 GLU 25 HG2 -0.01 0.07 0.16 -0.04 2.34 2.51 2pmbB1 GLU 25 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2pmbB1 ARG 26 H -0.01 0.20 -0.55 -0.55 8.46 7.55 2pmbB1 ARG 26 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2pmbB1 ARG 26 HB2 -0.01 0.12 -0.03 -0.04 1.90 1.94 2pmbB1 ARG 26 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 2pmbB1 ARG 26 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.56 2pmbB1 ARG 26 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2pmbB1 ARG 26 HD2 -0.01 0.10 0.02 -0.04 3.22 3.29 2pmbB1 ARG 26 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.19 2pmbB1 LEU 27 H -0.01 0.47 -0.15 -0.55 8.37 8.13 2pmbB1 LEU 27 HA 0.13 0.21 0.98 -0.75 4.35 4.93 2pmbB1 LEU 27 HB2 -0.01 -0.04 0.20 -0.04 1.64 1.74 2pmbB1 LEU 27 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2pmbB1 LEU 27 HG -0.61 -0.02 -0.01 -0.04 1.64 0.95 2pmbB1 LEU 27 HD13 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2pmbB1 LEU 27 HD23 -0.17 0.06 0.04 -0.04 0.89 0.79 2pmbB1 LYS 28 H 0.01 0.29 -0.36 -0.55 8.42 7.80 2pmbB1 LYS 28 HA -0.06 0.00 0.73 -0.75 4.32 4.24 2pmbB1 LYS 28 HB2 -0.03 0.11 0.05 -0.04 1.87 1.96 2pmbB1 LYS 28 HB3 -0.07 0.00 -0.10 -0.04 1.79 1.59 2pmbB1 LYS 28 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 2pmbB1 LYS 28 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 2pmbB1 LYS 28 HD2 -0.02 0.05 0.10 -0.04 1.69 1.78 2pmbB1 LYS 28 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 2pmbB1 LYS 28 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 2pmbB1 LYS 28 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2pmbB1 LYS 29 H -0.35 0.17 0.11 -0.55 8.42 7.80 2pmbB1 LYS 29 HA -0.67 0.04 0.59 -0.75 4.32 3.52 2pmbB1 LYS 29 HB2 -1.00 0.07 0.15 -0.04 1.87 1.05 2pmbB1 LYS 29 HB3 -0.33 -0.02 0.18 -0.04 1.79 1.58 2pmbB1 LYS 29 HG2 -0.20 -0.02 -0.14 -0.04 1.46 1.06 2pmbB1 LYS 29 HG3 -0.45 -0.00 0.03 -0.04 1.46 1.00 2pmbB1 LYS 29 HD2 -0.16 0.04 0.02 -0.04 1.69 1.55 2pmbB1 LYS 29 HD3 -0.13 -0.03 0.00 -0.04 1.68 1.48 2pmbB1 LYS 29 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2pmbB1 LYS 29 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 2pmbB1 THR 30 H -0.09 0.30 0.26 -0.55 8.28 8.21 2pmbB1 THR 30 HA -0.06 0.17 0.31 -0.75 4.39 4.06 2pmbB1 THR 30 HB -0.02 -0.05 0.06 -0.04 4.32 4.28 2pmbB1 THR 30 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 2pmbB1 SER 32 HA 0.04 0.24 0.42 -0.75 4.49 4.44 2pmbB1 SER 32 HB2 0.02 -0.09 0.13 -0.04 3.95 3.96 2pmbB1 SER 32 HB3 0.02 0.04 -0.07 -0.04 3.93 3.88 2pmbB1 SER 33 H 0.04 0.15 1.12 -0.55 8.46 9.23 2pmbB1 SER 33 HA 0.07 0.04 0.15 -0.75 4.49 4.00 2pmbB1 SER 33 HB2 0.03 0.03 1.09 -0.04 3.95 5.06 2pmbB1 SER 33 HB3 0.04 -0.01 0.20 -0.04 3.93 4.12 2pmbB1 ASP 34 H 0.05 0.14 0.05 -0.55 8.40 8.10 2pmbB1 ASP 34 HA 0.06 0.09 0.53 -0.75 4.63 4.55 2pmbB1 ASP 34 HB2 0.04 0.01 0.14 -0.04 2.71 2.86 2pmbB1 ASP 34 HB3 0.04 0.07 -0.08 -0.04 2.70 2.69 2pmbB1 LEU 35 H 0.07 0.18 -0.33 -0.55 8.37 7.74 2pmbB1 LEU 35 HA 0.06 0.04 0.31 -0.75 4.35 4.01 2pmbB1 LEU 35 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 2pmbB1 LEU 35 HB3 0.07 0.25 0.08 -0.04 1.64 1.99 2pmbB1 LEU 35 HG 0.04 -0.01 -0.20 -0.04 1.64 1.43 2pmbB1 LEU 35 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 2pmbB1 LEU 35 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2pmbB1 TYR 36 H 0.20 0.38 -0.26 -0.55 8.29 8.05 2pmbB1 TYR 36 HA 0.14 0.09 0.48 -0.75 4.56 4.52 2pmbB1 TYR 36 HB2 0.05 0.17 -0.08 -0.04 3.06 3.16 2pmbB1 TYR 36 HB3 0.04 -0.00 0.11 -0.04 2.98 3.09 2pmbB1 TYR 36 HD2 0.09 0.12 -0.07 -0.04 7.15 7.25 2pmbB1 TYR 36 HE2 0.03 0.20 0.08 -0.04 6.85 7.12 2pmbB1 GLN 37 H 0.12 0.28 -0.30 -0.55 8.47 8.02 2pmbB1 GLN 37 HA -0.16 0.05 0.36 -0.75 4.36 3.85 2pmbB1 GLN 37 HB2 0.05 0.09 0.12 -0.04 2.15 2.37 2pmbB1 GLN 37 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 2pmbB1 GLN 37 HG2 0.19 0.05 0.07 -0.04 2.40 2.67 2pmbB1 GLN 37 HG3 0.09 -0.03 0.03 -0.04 2.39 2.44 2pmbB1 GLN 37 HE21 0.20 0.06 0.00 -0.04 6.97 7.20 2pmbB1 GLN 37 HE22 0.29 -0.03 -0.00 -0.04 7.69 7.90 2pmbB1 LEU 38 H 0.02 0.46 -0.17 -0.55 8.37 8.13 2pmbB1 LEU 38 HA -0.01 0.01 0.59 -0.75 4.35 4.19 2pmbB1 LEU 38 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 2pmbB1 LEU 38 HB3 0.04 0.15 0.12 -0.04 1.64 1.92 2pmbB1 LEU 38 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 2pmbB1 LEU 38 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 2pmbB1 LEU 38 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 2pmbB1 TYR 39 H 0.07 0.57 -0.14 -0.55 8.29 8.24 2pmbB1 TYR 39 HA -0.05 0.02 0.44 -0.75 4.56 4.21 2pmbB1 TYR 39 HB2 -0.02 0.01 0.08 -0.04 3.06 3.09 2pmbB1 TYR 39 HB3 -0.10 0.09 0.22 -0.04 2.98 3.14 2pmbB1 TYR 39 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.06 2pmbB1 TYR 39 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 2pmbB1 ARG 40 H -0.38 0.84 0.04 -0.55 8.46 8.41 2pmbB1 ARG 40 HA -0.37 0.01 0.46 -0.75 4.34 3.69 2pmbB1 ARG 40 HB2 -0.97 0.03 0.10 -0.04 1.90 1.01 2pmbB1 ARG 40 HB3 -0.32 0.05 0.12 -0.04 1.80 1.61 2pmbB1 ARG 40 HG2 0.12 -0.03 -0.20 -0.04 1.67 1.52 2pmbB1 ARG 40 HG3 -0.17 -0.11 -0.02 -0.04 1.67 1.32 2pmbB1 ARG 40 HD2 0.04 -0.07 0.01 -0.04 3.22 3.16 2pmbB1 ARG 40 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2pmbB1 ASN 41 H -0.12 0.49 -0.23 -0.55 8.53 8.12 2pmbB1 ASN 41 HA -0.04 0.03 0.41 -0.75 4.76 4.40 2pmbB1 ASN 41 HB2 -0.04 0.12 0.20 -0.04 2.88 3.12 2pmbB1 ASN 41 HB3 -0.03 -0.08 0.04 -0.04 2.79 2.68 2pmbB1 ASN 41 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 2pmbB1 ASN 41 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 2pmbB1 CYS 42 H -0.10 0.47 -0.21 -0.55 8.50 8.11 2pmbB1 CYS 42 HA -0.06 0.00 0.47 -0.75 4.58 4.24 2pmbB1 CYS 42 HB2 -0.05 0.14 0.15 -0.04 2.97 3.17 2pmbB1 CYS 42 HB3 -0.04 -0.02 -0.03 -0.04 2.97 2.84 2pmbB1 SER 43 H -0.23 0.44 -0.23 -0.55 8.46 7.89 2pmbB1 SER 43 HA -0.14 0.06 0.45 -0.75 4.49 4.10 2pmbB1 SER 43 HB2 -0.14 0.08 0.06 -0.04 3.95 3.90 2pmbB1 SER 43 HB3 -0.12 -0.06 -0.01 -0.04 3.93 3.69 2pmbB1 LEU 44 H -0.14 0.53 -0.16 -0.55 8.37 8.05 2pmbB1 LEU 44 HA -0.72 0.03 0.53 -0.75 4.35 3.44 2pmbB1 LEU 44 HB2 -0.27 0.07 0.06 -0.04 1.64 1.46 2pmbB1 LEU 44 HB3 -0.16 0.03 0.09 -0.04 1.64 1.55 2pmbB1 LEU 44 HG -0.29 0.01 -0.27 -0.04 1.64 1.06 2pmbB1 LEU 44 HD13 -0.95 -0.01 0.02 -0.04 0.93 -0.06 2pmbB1 LEU 44 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 2pmbB1 ALA 45 H -0.14 0.50 -0.21 -0.55 8.40 8.00 2pmbB1 ALA 45 HA -0.10 0.06 0.35 -0.75 4.34 3.89 2pmbB1 ALA 45 HB3 -0.06 0.06 -0.13 -0.04 1.41 1.24 2pmbB1 VAL 46 H -0.11 0.38 -0.32 -0.55 8.24 7.63 2pmbB1 VAL 46 HA -0.03 0.07 0.35 -0.75 4.13 3.76 2pmbB1 VAL 46 HB -0.09 0.07 0.10 -0.04 2.12 2.16 2pmbB1 VAL 46 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.66 2pmbB1 VAL 46 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 2pmbB1 LEU 47 H -0.22 0.38 -0.34 -0.55 8.37 7.65 2pmbB1 LEU 47 HA -0.17 0.01 0.50 -0.75 4.35 3.94 2pmbB1 LEU 47 HB2 -0.43 0.12 0.12 -0.04 1.64 1.41 2pmbB1 LEU 47 HB3 -0.31 -0.13 0.15 -0.04 1.64 1.32 2pmbB1 LEU 47 HG -0.18 0.09 -0.00 -0.04 1.64 1.51 2pmbB1 LEU 47 HD13 -0.24 -0.03 -0.05 -0.04 0.93 0.57 2pmbB1 LEU 47 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 2pmbB1 ASN 48 H -0.14 0.45 -0.88 -0.55 8.53 7.42 2pmbB1 ASN 48 HA -0.19 -0.02 0.63 -0.75 4.76 4.43 2pmbB1 ASN 48 HB2 -0.25 0.18 -0.05 -0.04 2.88 2.72 2pmbB1 ASN 48 HB3 -0.05 0.08 0.18 -0.04 2.79 2.97 2pmbB1 ASN 48 HD21 0.21 -0.13 -0.01 -0.04 7.03 7.06 2pmbB1 ASN 48 HD22 0.08 0.12 0.07 -0.04 7.74 7.96 2pmbB1 SER 49 H 0.06 0.09 -0.24 -0.55 8.46 7.82 2pmbB1 SER 49 HA 0.04 0.21 -0.32 -0.75 4.49 3.67 2pmbB1 SER 49 HB2 0.07 -0.12 0.07 -0.04 3.95 3.93 2pmbB1 SER 49 HB3 0.06 -0.01 0.03 -0.04 3.93 3.97 2pmbB1 THR 53 HA -0.05 -0.09 0.31 -0.75 4.39 3.81 2pmbB1 THR 53 HB 0.01 -0.10 0.10 -0.04 4.32 4.30 2pmbB1 THR 53 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.10 2pmbB1 ASP 54 H 0.02 0.25 0.20 -0.55 8.40 8.32 2pmbB1 ASP 54 HA 0.02 0.15 0.71 -0.75 4.63 4.77 2pmbB1 ASP 54 HB2 0.02 -0.15 0.19 -0.04 2.71 2.73 2pmbB1 ASP 54 HB3 0.01 0.09 -0.18 -0.04 2.70 2.58 2pmbB1 ASN 55 H 0.03 0.01 0.20 -0.55 8.53 8.22 2pmbB1 ASN 55 HA -0.03 0.56 0.97 -0.75 4.76 5.51 2pmbB1 ASN 55 HB2 -0.15 0.01 0.23 -0.04 2.88 2.94 2pmbB1 ASN 55 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 2pmbB1 ASN 55 HD21 0.13 -0.04 0.07 -0.04 7.03 7.15 2pmbB1 ASN 55 HD22 0.04 0.05 0.05 -0.04 7.74 7.84 2pmbB1 SER 56 H 0.02 -0.03 -0.02 -0.55 8.46 7.88 2pmbB1 SER 56 HA 0.02 0.26 0.69 -0.75 4.49 4.71 2pmbB1 SER 56 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 2pmbB1 SER 56 HB3 0.02 -0.07 0.05 -0.04 3.93 3.88 2pmbB1 LYS 57 H 0.01 0.16 0.11 -0.55 8.42 8.15 2pmbB1 LYS 57 HA 0.01 0.13 0.19 -0.75 4.32 3.90 2pmbB1 LYS 57 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2pmbB1 LYS 57 HB3 0.01 -0.09 0.30 -0.04 1.79 1.97 2pmbB1 LYS 57 HG2 0.00 0.00 0.15 -0.04 1.46 1.57 2pmbB1 LYS 57 HG3 0.00 0.36 0.04 -0.04 1.46 1.81 2pmbB1 LYS 57 HD2 0.00 0.11 0.11 -0.04 1.69 1.87 2pmbB1 LYS 57 HD3 0.01 -0.36 0.26 -0.04 1.68 1.55 2pmbB1 LYS 57 HE2 0.01 -0.06 0.13 -0.04 2.99 3.03 2pmbB1 LYS 57 HE3 0.00 0.04 0.07 -0.04 2.99 3.06 2pmbB1 GLU 58 H 0.01 0.15 0.05 -0.55 8.60 8.27 2pmbB1 GLU 58 HA 0.02 0.16 0.64 -0.75 4.29 4.35 2pmbB1 GLU 58 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2pmbB1 GLU 58 HB3 0.00 0.02 0.21 -0.04 1.99 2.18 2pmbB1 GLU 58 HG2 0.01 0.04 0.12 -0.04 2.34 2.46 2pmbB1 GLU 58 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2pmbB1 LEU 59 H 0.03 0.11 -0.39 -0.55 8.37 7.58 2pmbB1 LEU 59 HA 0.06 0.15 0.66 -0.75 4.35 4.47 2pmbB1 LEU 59 HB2 0.04 0.01 -0.05 -0.04 1.64 1.59 2pmbB1 LEU 59 HB3 0.08 0.11 -0.08 -0.04 1.64 1.71 2pmbB1 LEU 59 HG 0.07 -0.07 0.00 -0.04 1.64 1.61 2pmbB1 LEU 59 HD13 0.02 0.02 -0.25 -0.04 0.93 0.69 2pmbB1 LEU 59 HD23 0.04 0.13 0.06 -0.04 0.89 1.09 2pmbB1 LEU 60 H 0.04 0.11 -0.21 -0.55 8.37 7.77 2pmbB1 LEU 60 HA 0.11 0.22 0.49 -0.75 4.35 4.41 2pmbB1 LEU 60 HB2 0.04 0.01 -0.06 -0.04 1.64 1.59 2pmbB1 LEU 60 HB3 0.06 0.08 0.03 -0.04 1.64 1.76 2pmbB1 LEU 60 HG 0.03 -0.09 0.02 -0.04 1.64 1.55 2pmbB1 LEU 60 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2pmbB1 LEU 60 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 2pmbB1 ASP 61 H 0.03 0.03 -0.58 -0.55 8.40 7.34 2pmbB1 ASP 61 HA 0.02 0.13 0.44 -0.75 4.63 4.47 2pmbB1 ASP 61 HB2 -0.00 0.14 -0.00 -0.04 2.71 2.80 2pmbB1 ASP 61 HB3 -0.00 0.01 0.02 -0.04 2.70 2.68 2pmbB1 LYS 62 H -0.03 0.19 -0.42 -0.55 8.42 7.61 2pmbB1 LYS 62 HA -0.16 0.06 0.55 -0.75 4.32 4.01 2pmbB1 LYS 62 HB2 -0.15 0.01 0.09 -0.04 1.87 1.77 2pmbB1 LYS 62 HB3 -0.58 0.15 -0.02 -0.04 1.79 1.30 2pmbB1 LYS 62 HG2 -0.61 -0.01 0.00 -0.04 1.46 0.81 2pmbB1 LYS 62 HG3 -0.23 -0.04 0.09 -0.04 1.46 1.23 2pmbB1 LYS 62 HD2 -0.10 -0.03 0.02 -0.04 1.69 1.53 2pmbB1 LYS 62 HD3 -0.12 0.07 0.02 -0.04 1.68 1.60 2pmbB1 LYS 62 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.77 2pmbB1 LYS 62 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 2pmbB1 TYR 63 H 0.06 0.20 -0.59 -0.55 8.29 7.41 2pmbB1 TYR 63 HA 0.04 0.14 0.78 -0.75 4.56 4.77 2pmbB1 TYR 63 HB2 -0.02 0.06 0.10 -0.04 3.06 3.15 2pmbB1 TYR 63 HB3 0.01 0.03 0.15 -0.04 2.98 3.14 2pmbB1 TYR 63 HD2 -0.01 0.16 -0.03 -0.04 7.15 7.23 2pmbB1 TYR 63 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.78 2pmbB1 LYS 64 H 0.05 0.21 -0.29 -0.55 8.42 7.83 2pmbB1 LYS 64 HA 0.10 0.16 0.44 -0.75 4.32 4.28 2pmbB1 LYS 64 HB2 0.04 -0.00 0.05 -0.04 1.87 1.91 2pmbB1 LYS 64 HB3 0.05 -0.03 -0.01 -0.04 1.79 1.76 2pmbB1 LYS 64 HG2 0.05 0.01 0.04 -0.04 1.46 1.52 2pmbB1 LYS 64 HG3 0.03 0.06 0.08 -0.04 1.46 1.60 2pmbB1 LYS 64 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 2pmbB1 LYS 64 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 2pmbB1 LYS 64 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2pmbB1 LYS 64 HE3 0.03 0.02 -0.01 -0.04 2.99 3.00 2pmbB1 ASN 65 H 0.11 0.05 -0.25 -0.55 8.53 7.89 2pmbB1 ASN 65 HA 0.07 0.16 0.66 -0.75 4.76 4.90 2pmbB1 ASN 65 HB2 0.06 -0.01 0.09 -0.04 2.88 2.98 2pmbB1 ASN 65 HB3 0.05 -0.06 0.01 -0.04 2.79 2.75 2pmbB1 ASN 65 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.03 2pmbB1 ASN 65 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 2pmbB1 PHE 66 H 0.27 0.23 -0.42 -0.55 8.34 7.86 2pmbB1 PHE 66 HA 0.05 0.40 0.70 -0.75 4.62 5.01 2pmbB1 PHE 66 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 2pmbB1 PHE 66 HB3 0.05 0.08 0.12 -0.04 3.06 3.27 2pmbB1 PHE 66 HD2 -0.03 0.08 -0.27 -0.04 7.28 7.02 2pmbB1 PHE 66 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.08 2pmbB1 PHE 66 HZ -0.13 -0.04 -0.21 -0.04 7.32 6.89 2pmbB1 ASP 67 H -0.55 0.47 0.33 -0.55 8.40 8.10 2pmbB1 ASP 67 HA -0.43 0.09 0.27 -0.75 4.63 3.81 2pmbB1 ASP 67 HB2 -0.12 -0.02 -0.02 -0.04 2.71 2.51 2pmbB1 ASP 67 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 2pmbB1 ILE 68 H -0.03 0.23 0.17 -0.55 8.25 8.06 2pmbB1 ILE 68 HA -0.15 0.34 1.02 -0.75 4.18 4.64 2pmbB1 ILE 68 HB -0.20 0.04 -0.15 -0.04 1.89 1.53 2pmbB1 ILE 68 HG12 0.12 -0.04 -0.25 -0.04 1.49 1.28 2pmbB1 ILE 68 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.16 2pmbB1 ILE 68 HG23 -0.21 -0.00 -0.03 -0.04 0.93 0.64 2pmbB1 ILE 68 HD13 -0.11 0.01 -0.11 -0.04 0.88 0.63 2pmbB1 THR 69 H 0.02 0.58 0.32 -0.55 8.28 8.65 2pmbB1 THR 69 HA 0.10 0.16 1.03 -0.75 4.39 4.93 2pmbB1 THR 69 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 2pmbB1 THR 69 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2pmbB1 VAL 70 H 0.09 0.19 0.08 -0.55 8.24 8.06 2pmbB1 VAL 70 HA 0.08 0.26 0.61 -0.75 4.13 4.32 2pmbB1 VAL 70 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 2pmbB1 VAL 70 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 2pmbB1 VAL 70 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 2pmbB1 ARG 72 HA 0.03 -0.07 0.23 -0.75 4.34 3.77 2pmbB1 ARG 72 HB2 0.01 -0.06 0.12 -0.04 1.90 1.93 2pmbB1 ARG 72 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 2pmbB1 ARG 72 HG2 0.02 0.02 -0.07 -0.04 1.67 1.59 2pmbB1 ARG 72 HG3 0.02 -0.01 -0.17 -0.04 1.67 1.47 2pmbB1 ARG 72 HD2 0.01 0.14 -0.38 -0.04 3.22 2.94 2pmbB1 ARG 72 HD3 0.01 -0.07 -0.12 -0.04 3.22 2.99 2pmbB1 ARG 73 H 0.03 0.53 0.17 -0.55 8.46 8.63 2pmbB1 ARG 73 HA 0.01 0.18 0.92 -0.75 4.34 4.71 2pmbB1 ARG 73 HB2 0.03 0.14 0.04 -0.04 1.90 2.07 2pmbB1 ARG 73 HB3 0.02 -0.28 0.18 -0.04 1.80 1.68 2pmbB1 ARG 73 HG2 0.03 0.07 -0.32 -0.04 1.67 1.41 2pmbB1 ARG 73 HG3 0.03 -0.04 -0.06 -0.04 1.67 1.56 2pmbB1 ARG 73 HD2 0.02 -0.11 0.03 -0.04 3.22 3.11 2pmbB1 ARG 73 HD3 0.02 0.21 0.09 -0.04 3.22 3.49 2pmbB1 GLU 74 H 0.01 0.11 0.15 -0.55 8.60 8.32 2pmbB1 GLU 74 HA 0.00 0.10 0.31 -0.75 4.29 3.95 2pmbB1 GLU 74 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2pmbB1 GLU 74 HB3 0.00 -0.01 0.13 -0.04 1.99 2.08 2pmbB1 GLU 74 HG2 0.00 0.03 -0.01 -0.04 2.34 2.33 2pmbB1 GLU 74 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 2pmbB1 ARG 75 H 0.00 0.07 -0.15 -0.55 8.46 7.83 2pmbB1 ARG 75 HA -0.01 0.22 0.88 -0.75 4.34 4.67 2pmbB1 ARG 75 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 2pmbB1 ARG 75 HB3 -0.02 0.05 0.17 -0.04 1.80 1.96 2pmbB1 ARG 75 HG2 -0.01 0.06 -0.18 -0.04 1.67 1.49 2pmbB1 ARG 75 HG3 -0.00 -0.08 -0.07 -0.04 1.67 1.48 2pmbB1 ARG 75 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 2pmbB1 ARG 75 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2pmbB1 GLY 76 H -0.00 0.34 -0.40 -0.55 8.43 7.82 2pmbB1 GLY 76 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 2pmbB1 GLY 76 HA3 -0.02 0.26 0.87 -0.51 4.01 4.61 2pmbB1 ILE 77 H 0.02 0.30 0.14 -0.55 8.25 8.16 2pmbB1 ILE 77 HA 0.08 0.01 0.48 -0.75 4.18 3.99 2pmbB1 ILE 77 HB 0.26 0.06 0.08 -0.04 1.89 2.25 2pmbB1 ILE 77 HG12 0.06 -0.03 0.10 -0.04 1.49 1.58 2pmbB1 ILE 77 HG13 0.12 0.10 -0.00 -0.04 1.21 1.38 2pmbB1 ILE 77 HG23 0.20 -0.01 -0.18 -0.04 0.93 0.89 2pmbB1 ILE 77 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.83 2pmbB1 LYS 78 H 0.09 0.16 0.23 -0.55 8.42 8.35 2pmbB1 LYS 78 HA 0.19 0.34 0.70 -0.75 4.32 4.79 2pmbB1 LYS 78 HB2 0.06 -0.05 0.00 -0.04 1.87 1.85 2pmbB1 LYS 78 HB3 0.08 0.03 -0.01 -0.04 1.79 1.85 2pmbB1 LYS 78 HG2 0.07 0.12 -0.15 -0.04 1.46 1.46 2pmbB1 LYS 78 HG3 0.05 -0.08 -0.10 -0.04 1.46 1.30 2pmbB1 LYS 78 HD2 0.05 0.04 -0.11 -0.04 1.69 1.63 2pmbB1 LYS 78 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 2pmbB1 LYS 78 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 2pmbB1 LYS 78 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2pmbB1 LEU 79 H 0.11 0.62 0.25 -0.55 8.37 8.81 2pmbB1 LEU 79 HA 0.05 0.33 1.03 -0.75 4.35 5.01 2pmbB1 LEU 79 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 2pmbB1 LEU 79 HB3 -0.02 0.00 -0.05 -0.04 1.64 1.53 2pmbB1 LEU 79 HG -0.09 -0.01 -0.29 -0.04 1.64 1.21 2pmbB1 LEU 79 HD13 -0.61 0.01 -0.16 -0.04 0.93 0.13 2pmbB1 LEU 79 HD23 0.06 0.02 -0.17 -0.04 0.89 0.75 2pmbB1 GLU 80 H 0.03 0.60 0.31 -0.55 8.60 9.00 2pmbB1 GLU 80 HA 0.03 0.17 0.94 -0.75 4.29 4.68 2pmbB1 GLU 80 HB2 0.02 -0.01 -0.02 -0.04 2.09 2.04 2pmbB1 GLU 80 HB3 0.01 -0.04 0.19 -0.04 1.99 2.11 2pmbB1 GLU 80 HG2 -0.00 0.00 -0.33 -0.04 2.34 1.97 2pmbB1 GLU 80 HG3 0.02 0.00 -0.13 -0.04 2.34 2.19 2pmbB1 LEU 81 H 0.04 0.91 0.34 -0.55 8.37 9.11 2pmbB1 LEU 81 HA -0.05 0.21 0.92 -0.75 4.35 4.68 2pmbB1 LEU 81 HB2 0.13 -0.10 0.18 -0.04 1.64 1.81 2pmbB1 LEU 81 HB3 0.23 0.05 -0.02 -0.04 1.64 1.87 2pmbB1 LEU 81 HG 0.04 0.03 -0.11 -0.04 1.64 1.56 2pmbB1 LEU 81 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2pmbB1 LEU 81 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 2pmbB1 ALA 82 H -0.20 0.77 0.30 -0.55 8.40 8.72 2pmbB1 ALA 82 HA 0.02 0.26 0.97 -0.75 4.34 4.83 2pmbB1 ALA 82 HB3 -0.06 -0.04 0.03 -0.04 1.41 1.30 2pmbB1 ASN 83 H 0.07 0.54 0.22 -0.55 8.53 8.80 2pmbB1 ASN 83 HA 0.10 0.01 0.33 -0.75 4.76 4.45 2pmbB1 ASN 83 HB2 0.18 0.06 -0.00 -0.04 2.88 3.08 2pmbB1 ASN 83 HB3 0.12 -0.05 0.04 -0.04 2.79 2.86 2pmbB1 ASN 83 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.90 2pmbB1 ASN 83 HD22 0.07 0.60 -0.23 -0.04 7.74 8.13 2pmbB1 PRO 84 HA 0.11 0.18 0.57 -0.51 4.44 4.78 2pmbB1 PRO 84 HB2 0.24 0.13 -0.08 -0.04 2.28 2.52 2pmbB1 PRO 84 HB3 0.24 0.01 -0.02 -0.04 2.02 2.21 2pmbB1 PRO 84 HG2 0.36 -0.02 -0.09 -0.04 2.03 2.24 2pmbB1 PRO 84 HG3 0.34 0.00 -0.06 -0.04 2.03 2.27 2pmbB1 PRO 84 HD2 0.13 0.01 0.03 -0.04 3.68 3.81 2pmbB1 PRO 84 HD3 0.19 0.13 -0.34 -0.04 3.65 3.58 2pmbB1 PRO 85 HA 0.03 -0.01 0.52 -0.51 4.44 4.46 2pmbB1 PRO 85 HB2 -0.50 0.18 0.01 -0.04 2.28 1.93 2pmbB1 PRO 85 HB3 -0.58 -0.02 0.04 -0.04 2.02 1.41 2pmbB1 PRO 85 HG2 -0.75 0.17 -0.08 -0.04 2.03 1.33 2pmbB1 PRO 85 HG3 -1.58 0.02 0.03 -0.04 2.03 0.45 2pmbB1 PRO 85 HD2 -0.46 0.09 0.19 -0.04 3.68 3.46 2pmbB1 PRO 85 HD3 -0.59 0.20 0.18 -0.04 3.65 3.40 2pmbB1 GLU 86 H 0.12 0.13 0.17 -0.55 8.60 8.47 2pmbB1 GLU 86 HA 0.06 0.15 0.32 -0.75 4.29 4.06 2pmbB1 GLU 86 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2pmbB1 GLU 86 HB3 -0.02 0.04 0.09 -0.04 1.99 2.07 2pmbB1 GLU 86 HG2 0.15 0.00 0.11 -0.04 2.34 2.57 2pmbB1 GLU 86 HG3 0.18 0.04 -0.06 -0.04 2.34 2.47 2pmbB1 HIS 87 H -0.04 0.10 -0.15 -0.55 8.41 7.78 2pmbB1 HIS 87 HA 0.09 0.20 0.82 -0.75 4.63 4.99 2pmbB1 HIS 87 HB2 0.04 0.06 0.17 -0.04 3.26 3.49 2pmbB1 HIS 87 HB3 0.05 -0.07 0.07 -0.04 3.20 3.21 2pmbB1 HIS 87 HD2 0.00 0.07 -0.15 -0.04 6.97 6.86 2pmbB1 HIS 87 HE1 0.16 -0.03 -0.03 -0.04 7.75 7.81 2pmbB1 ALA 88 H -0.07 0.26 -0.38 -0.55 8.40 7.65 2pmbB1 ALA 88 HA -0.10 0.13 0.75 -0.75 4.34 4.37 2pmbB1 ALA 88 HB3 -0.24 0.07 0.10 -0.04 1.41 1.31 2pmbB1 PHE 89 H 0.26 0.35 -0.32 -0.55 8.34 8.08 2pmbB1 PHE 89 HA -0.00 0.21 0.60 -0.75 4.62 4.67 2pmbB1 PHE 89 HB2 0.01 0.26 0.11 -0.04 3.15 3.48 2pmbB1 PHE 89 HB3 0.01 -0.26 -0.18 -0.04 3.06 2.59 2pmbB1 PHE 89 HD2 -0.02 -0.06 -0.35 -0.04 7.28 6.81 2pmbB1 PHE 89 HE2 -0.01 0.08 -0.21 -0.04 7.38 7.20 2pmbB1 PHE 89 HZ 0.01 -0.00 -0.13 -0.04 7.32 7.16 2pmbB1 VAL 90 H 0.08 0.77 0.25 -0.55 8.24 8.78 2pmbB1 VAL 90 HA 0.08 0.13 0.76 -0.75 4.13 4.35 2pmbB1 VAL 90 HB 0.03 0.02 0.13 -0.04 2.12 2.26 2pmbB1 VAL 90 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 2pmbB1 VAL 90 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 2pmbB1 ASP 91 H 0.07 0.18 0.04 -0.55 8.40 8.14 2pmbB1 ASP 91 HA 0.05 0.02 0.33 -0.75 4.63 4.27 2pmbB1 ASP 91 HB2 0.04 0.12 -0.00 -0.04 2.71 2.83 2pmbB1 ASP 91 HB3 0.04 0.00 0.18 -0.04 2.70 2.87 2pmbB1 GLY 92 H 0.12 0.09 -0.25 -0.55 8.43 7.84 2pmbB1 GLY 92 HA2 0.08 0.01 0.21 -0.51 4.01 3.80 2pmbB1 GLY 92 HA3 0.07 0.04 0.18 -0.51 4.01 3.79 2pmbB1 GLN 93 H 0.19 0.28 -0.44 -0.55 8.47 7.95 2pmbB1 GLN 93 HA 0.14 0.13 0.83 -0.75 4.36 4.70 2pmbB1 GLN 93 HB2 0.05 0.05 -0.00 -0.04 2.15 2.20 2pmbB1 GLN 93 HB3 0.03 0.01 0.01 -0.04 2.02 2.02 2pmbB1 GLN 93 HG2 0.08 0.03 -0.43 -0.04 2.40 2.03 2pmbB1 GLN 93 HG3 0.05 -0.02 -0.04 -0.04 2.39 2.34 2pmbB1 GLN 93 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 2pmbB1 GLN 93 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 2pmbB1 ILE 94 H -0.14 0.14 0.08 -0.55 8.25 7.79 2pmbB1 ILE 94 HA -0.45 0.28 0.65 -0.75 4.18 3.91 2pmbB1 ILE 94 HB -0.22 -0.05 0.09 -0.04 1.89 1.67 2pmbB1 ILE 94 HG12 -1.06 0.09 -0.15 -0.04 1.49 0.33 2pmbB1 ILE 94 HG13 -1.34 -0.13 -0.16 -0.04 1.21 -0.45 2pmbB1 ILE 94 HG23 -0.25 0.08 -0.08 -0.04 0.93 0.64 2pmbB1 ILE 94 HD13 -0.24 0.01 -0.09 -0.04 0.88 0.52 2pmbB1 ILE 95 H -0.13 0.46 0.31 -0.55 8.25 8.34 2pmbB1 ILE 95 HA -0.04 -0.01 0.57 -0.75 4.18 3.94 2pmbB1 ILE 95 HB -0.08 0.06 0.18 -0.04 1.89 2.01 2pmbB1 ILE 95 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2pmbB1 ILE 95 HG13 -0.04 0.12 -0.01 -0.04 1.21 1.24 2pmbB1 ILE 95 HG23 -0.04 -0.05 -0.01 -0.04 0.93 0.79 2pmbB1 ILE 95 HD13 0.00 0.03 -0.05 -0.04 0.88 0.82 2pmbB1 LYS 96 H -0.03 0.13 0.22 -0.55 8.42 8.19 2pmbB1 LYS 96 HA -0.03 0.00 0.38 -0.75 4.32 3.91 2pmbB1 LYS 96 HB2 -0.02 0.00 0.15 -0.04 1.87 1.96 2pmbB1 LYS 96 HB3 -0.02 0.00 0.05 -0.04 1.79 1.79 2pmbB1 LYS 96 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2pmbB1 LYS 96 HG3 -0.02 0.05 0.10 -0.04 1.46 1.55 2pmbB1 LYS 96 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.66 2pmbB1 LYS 96 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2pmbB1 LYS 96 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2pmbB1 LYS 96 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2pmbB1 GLY 97 H -0.06 0.05 -0.13 -0.55 8.43 7.74 2pmbB1 GLY 97 HA2 -0.15 0.17 0.55 -0.51 4.01 4.06 2pmbB1 GLY 97 HA3 -0.16 0.20 0.30 -0.51 4.01 3.85 2pmbB1 ILE 98 H -0.14 0.09 -0.29 -0.55 8.25 7.36 2pmbB1 ILE 98 HA -0.15 0.15 0.42 -0.75 4.18 3.83 2pmbB1 ILE 98 HB -0.12 0.09 0.14 -0.04 1.89 1.96 2pmbB1 ILE 98 HG12 -0.02 0.19 0.02 -0.04 1.49 1.64 2pmbB1 ILE 98 HG13 -0.08 -0.18 0.02 -0.04 1.21 0.94 2pmbB1 ILE 98 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.64 2pmbB1 ILE 98 HD13 -0.07 0.00 0.09 -0.04 0.88 0.87 2pmbB1 GLN 99 H -0.08 0.36 -0.09 -0.55 8.47 8.12 2pmbB1 GLN 99 HA -0.04 0.00 0.41 -0.75 4.36 3.98 2pmbB1 GLN 99 HB2 0.02 0.07 0.15 -0.04 2.15 2.35 2pmbB1 GLN 99 HB3 0.13 0.08 -0.00 -0.04 2.02 2.19 2pmbB1 GLN 99 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.30 2pmbB1 GLN 99 HG3 -0.07 0.09 -0.12 -0.04 2.39 2.25 2pmbB1 GLN 99 HE21 -0.01 -0.09 0.03 -0.04 6.97 6.85 2pmbB1 GLN 99 HE22 -0.06 0.37 -0.07 -0.04 7.69 7.89 2pmbB1 GLU 100 H -0.01 0.42 -0.26 -0.55 8.60 8.21 2pmbB1 GLU 100 HA 0.23 0.05 0.44 -0.75 4.29 4.25 2pmbB1 GLU 100 HB2 -0.04 0.15 0.19 -0.04 2.09 2.35 2pmbB1 GLU 100 HB3 0.07 0.02 0.04 -0.04 1.99 2.09 2pmbB1 GLU 100 HG2 0.04 -0.01 0.08 -0.04 2.34 2.41 2pmbB1 GLU 100 HG3 0.01 0.09 0.11 -0.04 2.34 2.51 2pmbB1 HIS 101 H -0.01 0.43 -0.19 -0.55 8.41 8.09 2pmbB1 HIS 101 HA 0.03 0.00 0.52 -0.75 4.63 4.43 2pmbB1 HIS 101 HB2 -0.02 0.14 0.15 -0.04 3.26 3.49 2pmbB1 HIS 101 HB3 -0.02 -0.08 -0.02 -0.04 3.20 3.04 2pmbB1 HIS 101 HD2 0.03 -0.12 -0.11 -0.04 6.97 6.73 2pmbB1 HIS 101 HE1 0.04 0.28 -0.21 -0.04 7.75 7.82 2pmbB1 LEU 102 H 0.02 0.48 -0.25 -0.55 8.37 8.07 2pmbB1 LEU 102 HA -0.06 0.00 0.44 -0.75 4.35 3.98 2pmbB1 LEU 102 HB2 -0.31 0.24 0.12 -0.04 1.64 1.64 2pmbB1 LEU 102 HB3 -0.29 -0.10 -0.04 -0.04 1.64 1.17 2pmbB1 LEU 102 HG -0.09 0.17 -0.01 -0.04 1.64 1.67 2pmbB1 LEU 102 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.67 2pmbB1 LEU 102 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 2pmbB1 PHE 103 H 0.09 0.40 -0.20 -0.55 8.34 8.08 2pmbB1 PHE 103 HA 0.07 -0.01 0.59 -0.75 4.62 4.52 2pmbB1 PHE 103 HB2 0.03 0.17 0.10 -0.04 3.15 3.41 2pmbB1 PHE 103 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 2pmbB1 PHE 103 HD2 0.03 0.04 -0.02 -0.04 7.28 7.29 2pmbB1 PHE 103 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 2pmbB1 PHE 103 HZ 0.02 -0.00 -0.44 -0.04 7.32 6.86 2pmbB1 SER 104 H 0.17 0.47 -0.12 -0.55 8.46 8.43 2pmbB1 SER 104 HA 0.08 0.10 0.59 -0.75 4.49 4.50 2pmbB1 SER 104 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 2pmbB1 SER 104 HB3 0.03 0.11 -0.00 -0.04 3.93 4.03 2pmbB1 VAL 105 H 0.06 0.53 -0.22 -0.55 8.24 8.07 2pmbB1 VAL 105 HA 0.05 -0.03 0.38 -0.75 4.13 3.77 2pmbB1 VAL 105 HB 0.04 0.18 0.12 -0.04 2.12 2.43 2pmbB1 VAL 105 HG13 0.10 -0.04 -0.19 -0.04 0.97 0.80 2pmbB1 VAL 105 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 2pmbB1 LEU 106 H 0.15 0.53 -0.16 -0.55 8.37 8.34 2pmbB1 LEU 106 HA 0.09 -0.05 0.33 -0.75 4.35 3.96 2pmbB1 LEU 106 HB2 0.19 0.00 0.07 -0.04 1.64 1.86 2pmbB1 LEU 106 HB3 0.15 0.12 0.15 -0.04 1.64 2.03 2pmbB1 LEU 106 HG 0.06 0.05 -0.26 -0.04 1.64 1.45 2pmbB1 LEU 106 HD13 -0.24 -0.04 -0.03 -0.04 0.93 0.59 2pmbB1 LEU 106 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2pmbB1 ARG 107 H 0.11 0.70 -0.18 -0.55 8.46 8.54 2pmbB1 ARG 107 HA 0.07 -0.04 0.35 -0.75 4.34 3.96 2pmbB1 ARG 107 HB2 0.08 0.08 0.12 -0.04 1.90 2.13 2pmbB1 ARG 107 HB3 0.05 0.12 0.20 -0.04 1.80 2.13 2pmbB1 ARG 107 HG2 0.00 -0.10 -0.24 -0.04 1.67 1.29 2pmbB1 ARG 107 HG3 0.01 -0.02 0.00 -0.04 1.67 1.62 2pmbB1 ARG 107 HD2 -0.05 0.15 -0.05 -0.04 3.22 3.22 2pmbB1 ARG 107 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 2pmbB1 ASP 108 H 0.06 0.49 -0.28 -0.55 8.40 8.12 2pmbB1 ASP 108 HA 0.06 0.04 0.37 -0.75 4.63 4.34 2pmbB1 ASP 108 HB2 0.03 0.04 0.16 -0.04 2.71 2.91 2pmbB1 ASP 108 HB3 0.03 0.09 0.06 -0.04 2.70 2.83 2pmbB1 ILE 109 H 0.07 0.67 0.03 -0.55 8.25 8.47 2pmbB1 ILE 109 HA 0.06 -0.03 0.48 -0.75 4.18 3.94 2pmbB1 ILE 109 HB 0.03 0.13 0.12 -0.04 1.89 2.13 2pmbB1 ILE 109 HG12 0.16 0.30 0.01 -0.04 1.49 1.92 2pmbB1 ILE 109 HG13 0.21 -0.10 -0.04 -0.04 1.21 1.23 2pmbB1 ILE 109 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.76 2pmbB1 ILE 109 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.81 2pmbB1 VAL 110 H 0.03 0.59 -0.18 -0.55 8.24 8.13 2pmbB1 VAL 110 HA 0.01 -0.04 0.43 -0.75 4.13 3.78 2pmbB1 VAL 110 HB 0.04 0.22 0.13 -0.04 2.12 2.46 2pmbB1 VAL 110 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 2pmbB1 VAL 110 HG23 -0.05 0.00 0.00 -0.04 0.95 0.87 2pmbB1 TYR 111 H 0.17 0.52 -0.06 -0.55 8.29 8.37 2pmbB1 TYR 111 HA 0.08 -0.03 0.32 -0.75 4.56 4.16 2pmbB1 TYR 111 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 2pmbB1 TYR 111 HB3 -0.03 0.05 0.17 -0.04 2.98 3.13 2pmbB1 TYR 111 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.94 2pmbB1 TYR 111 HE2 -0.28 -0.05 -0.07 -0.04 6.85 6.40 2pmbB1 VAL 112 H 0.14 0.50 -0.12 -0.55 8.24 8.22 2pmbB1 VAL 112 HA 0.03 0.06 0.36 -0.75 4.13 3.81 2pmbB1 VAL 112 HB 0.07 0.07 0.15 -0.04 2.12 2.37 2pmbB1 VAL 112 HG13 0.04 -0.05 -0.12 -0.04 0.97 0.81 2pmbB1 VAL 112 HG23 0.12 0.01 0.12 -0.04 0.95 1.15 2pmbB1 ASN 113 H 0.03 0.38 -0.32 -0.55 8.53 8.07 2pmbB1 ASN 113 HA 0.00 0.00 0.13 -0.75 4.76 4.14 2pmbB1 ASN 113 HB2 0.02 0.00 0.11 -0.04 2.88 2.96 2pmbB1 ASN 113 HB3 0.00 0.01 0.12 -0.04 2.79 2.88 2pmbB1 ASN 113 HD21 0.02 -0.11 -0.02 -0.04 7.03 6.88 2pmbB1 ASN 113 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 2pmbB1 HIS 115 HA -0.13 -0.21 0.27 -0.75 4.63 3.81 2pmbB1 HIS 115 HB2 -0.46 0.14 0.20 -0.04 3.26 3.11 2pmbB1 HIS 115 HB3 -0.19 -0.11 0.14 -0.04 3.20 3.00 2pmbB1 HIS 115 HD2 -0.52 0.24 0.13 -0.04 6.97 6.78 2pmbB1 HIS 115 HE1 -0.01 -0.06 0.01 -0.04 7.75 7.65 2pmbB1 LEU 116 H -0.05 -0.01 0.03 -0.55 8.37 7.79 2pmbB1 LEU 116 HA 0.00 0.25 0.01 -0.75 4.35 3.86 2pmbB1 LEU 116 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 2pmbB1 LEU 116 HB3 -0.01 -0.08 0.06 -0.04 1.64 1.57 2pmbB1 LEU 116 HG -0.02 0.16 -0.16 -0.04 1.64 1.59 2pmbB1 LEU 116 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 2pmbB1 LEU 116 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2pmbB1 ASN 126 HA 0.09 0.03 0.17 -0.75 4.76 4.29 2pmbB1 ASN 126 HB2 0.07 -0.07 0.15 -0.04 2.88 2.99 2pmbB1 ASN 126 HB3 0.10 0.06 0.09 -0.04 2.79 3.00 2pmbB1 ASN 126 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 2pmbB1 ASN 126 HD22 0.04 0.04 0.05 -0.04 7.74 7.83 2pmbB1 ALA 127 H 0.06 0.11 0.13 -0.55 8.40 8.15 2pmbB1 ALA 127 HA 0.08 0.12 0.21 -0.75 4.34 4.00 2pmbB1 ALA 127 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2pmbB1 THR 128 H -0.03 0.05 -0.03 -0.55 8.28 7.73 2pmbB1 THR 128 HA 0.05 0.14 0.39 -0.75 4.39 4.22 2pmbB1 THR 128 HB -0.28 -0.03 0.07 -0.04 4.32 4.03 2pmbB1 THR 128 HG23 -0.10 0.02 -0.08 -0.04 1.22 1.02 2pmbB1 HIS 129 H -0.07 0.12 -0.27 -0.55 8.41 7.65 2pmbB1 HIS 129 HA 0.11 0.06 0.33 -0.75 4.63 4.37 2pmbB1 HIS 129 HB2 0.07 0.18 -0.09 -0.04 3.26 3.37 2pmbB1 HIS 129 HB3 0.08 0.06 -0.14 -0.04 3.20 3.14 2pmbB1 HIS 129 HD2 0.07 0.04 -0.08 -0.04 6.97 6.96 2pmbB1 HIS 129 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 2pmbB1 ILE 130 H 0.15 0.31 -0.27 -0.55 8.25 7.88 2pmbB1 ILE 130 HA 0.14 0.09 0.55 -0.75 4.18 4.21 2pmbB1 ILE 130 HB 0.12 0.08 0.12 -0.04 1.89 2.16 2pmbB1 ILE 130 HG12 0.10 -0.03 0.04 -0.04 1.49 1.56 2pmbB1 ILE 130 HG13 0.12 0.11 0.07 -0.04 1.21 1.47 2pmbB1 ILE 130 HG23 0.11 0.00 -0.12 -0.04 0.93 0.88 2pmbB1 ILE 130 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 2pmbB1 THR 131 H 0.15 0.42 0.02 -0.55 8.28 8.31 2pmbB1 THR 131 HA 0.16 0.06 0.51 -0.75 4.39 4.36 2pmbB1 THR 131 HB 0.27 0.04 0.13 -0.04 4.32 4.71 2pmbB1 THR 131 HG23 0.14 0.01 -0.03 -0.04 1.22 1.30 2pmbB1 ASN 132 H 0.23 0.41 -0.27 -0.55 8.53 8.35 2pmbB1 ASN 132 HA 0.43 0.04 0.35 -0.75 4.76 4.82 2pmbB1 ASN 132 HB2 0.22 0.08 0.11 -0.04 2.88 3.24 2pmbB1 ASN 132 HB3 0.25 -0.02 -0.02 -0.04 2.79 2.97 2pmbB1 ASN 132 HD21 0.11 -0.07 -0.01 -0.04 7.03 7.02 2pmbB1 ASN 132 HD22 0.19 0.49 0.12 -0.04 7.74 8.50 2pmbB1 LEU 133 H 0.19 0.39 -0.25 -0.55 8.37 8.15 2pmbB1 LEU 133 HA 0.18 0.05 0.68 -0.75 4.35 4.50 2pmbB1 LEU 133 HB2 0.14 0.05 0.16 -0.04 1.64 1.96 2pmbB1 LEU 133 HB3 0.13 0.07 0.20 -0.04 1.64 2.00 2pmbB1 LEU 133 HG 0.12 -0.07 -0.15 -0.04 1.64 1.50 2pmbB1 LEU 133 HD13 0.12 0.01 0.09 -0.04 0.93 1.11 2pmbB1 LEU 133 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 2pmbB1 VAL 134 H 0.14 0.58 -0.05 -0.55 8.24 8.36 2pmbB1 VAL 134 HA 0.07 0.01 0.44 -0.75 4.13 3.90 2pmbB1 VAL 134 HB 0.17 0.09 0.19 -0.04 2.12 2.52 2pmbB1 VAL 134 HG13 0.17 -0.00 -0.21 -0.04 0.97 0.88 2pmbB1 VAL 134 HG23 0.09 0.02 0.04 -0.04 0.95 1.05 2pmbB1 PHE 135 H 0.15 0.66 -0.08 -0.55 8.34 8.52 2pmbB1 PHE 135 HA -0.74 0.04 0.38 -0.75 4.62 3.55 2pmbB1 PHE 135 HB2 -1.08 0.02 0.04 -0.04 3.15 2.09 2pmbB1 PHE 135 HB3 -0.08 0.08 0.11 -0.04 3.06 3.13 2pmbB1 PHE 135 HD2 -0.78 0.07 -0.05 -0.04 7.28 6.47 2pmbB1 PHE 135 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 2pmbB1 PHE 135 HZ 0.08 -0.03 -0.05 -0.04 7.32 7.27 2pmbB1 GLY 136 H 0.09 0.36 -0.36 -0.55 8.43 7.97 2pmbB1 GLY 136 HA2 -0.35 -0.04 0.28 -0.51 4.01 3.39 2pmbB1 GLY 136 HA3 0.05 0.09 0.32 -0.51 4.01 3.96 2pmbB1 ILE 137 H -0.05 0.70 -0.08 -0.55 8.25 8.27 2pmbB1 ILE 137 HA -0.62 0.02 0.51 -0.75 4.18 3.34 2pmbB1 ILE 137 HB -0.05 0.12 0.14 -0.04 1.89 2.05 2pmbB1 ILE 137 HG12 0.20 -0.03 0.04 -0.04 1.49 1.66 2pmbB1 ILE 137 HG13 0.23 0.05 0.08 -0.04 1.21 1.52 2pmbB1 ILE 137 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.66 2pmbB1 ILE 137 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 2pmbB1 LEU 138 H -0.21 0.52 -0.17 -0.55 8.37 7.97 2pmbB1 LEU 138 HA -0.15 0.02 0.35 -0.75 4.35 3.82 2pmbB1 LEU 138 HB2 -0.22 0.13 0.12 -0.04 1.64 1.62 2pmbB1 LEU 138 HB3 -0.10 -0.05 -0.08 -0.04 1.64 1.37 2pmbB1 LEU 138 HG -0.04 0.10 0.03 -0.04 1.64 1.69 2pmbB1 LEU 138 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.94 2pmbB1 LEU 138 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 2pmbB1 ARG 139 H -0.50 0.55 -0.15 -0.55 8.46 7.81 2pmbB1 ARG 139 HA -0.28 -0.04 0.45 -0.75 4.34 3.72 2pmbB1 ARG 139 HB2 -0.82 -0.01 0.06 -0.04 1.90 1.09 2pmbB1 ARG 139 HB3 -0.59 0.08 0.12 -0.04 1.80 1.36 2pmbB1 ARG 139 HG2 -0.21 0.03 -0.22 -0.04 1.67 1.23 2pmbB1 ARG 139 HG3 -0.20 0.00 0.04 -0.04 1.67 1.47 2pmbB1 ARG 139 HD2 -0.06 -0.06 -0.03 -0.04 3.22 3.03 2pmbB1 ARG 139 HD3 -0.26 -0.03 -0.04 -0.04 3.22 2.86 2pmbB1 ASN 140 H -0.46 0.55 -0.11 -0.55 8.53 7.97 2pmbB1 ASN 140 HA -0.23 0.00 0.55 -0.75 4.76 4.33 2pmbB1 ASN 140 HB2 -0.81 0.02 0.17 -0.04 2.88 2.21 2pmbB1 ASN 140 HB3 -0.76 0.11 0.16 -0.04 2.79 2.25 2pmbB1 ASN 140 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 2pmbB1 ASN 140 HD22 -0.10 -0.05 0.07 -0.04 7.74 7.62 2pmbB1 ALA 141 H -0.25 0.41 -0.23 -0.55 8.40 7.79 2pmbB1 ALA 141 HA -0.10 0.07 0.48 -0.75 4.34 4.04 2pmbB1 ALA 141 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 2pmbB1 GLY 142 H -0.14 0.24 -0.53 -0.55 8.43 7.45 2pmbB1 GLY 142 HA2 -0.08 0.03 0.26 -0.51 4.01 3.71 2pmbB1 GLY 142 HA3 -0.06 0.12 0.64 -0.51 4.01 4.19 2pmbB1 ALA 143 H -0.10 0.48 0.01 -0.55 8.40 8.24 2pmbB1 ALA 143 HA -0.03 0.10 0.23 -0.75 4.34 3.89 2pmbB1 ALA 143 HB3 -0.04 -0.00 -0.03 -0.04 1.41 1.29 2pmbB1 LEU 144 H -0.08 0.12 -0.28 -0.55 8.37 7.58 2pmbB1 LEU 144 HA 0.05 0.20 0.82 -0.75 4.35 4.66 2pmbB1 LEU 144 HB2 -0.11 -0.04 0.00 -0.04 1.64 1.45 2pmbB1 LEU 144 HB3 0.05 -0.07 -0.14 -0.04 1.64 1.44 2pmbB1 LEU 144 HG -0.14 -0.07 -0.36 -0.04 1.64 1.02 2pmbB1 LEU 144 HD13 -0.26 -0.03 -0.12 -0.04 0.93 0.48 2pmbB1 LEU 144 HD23 0.16 0.06 -0.27 -0.04 0.89 0.80 2pmbB1 ILE 145 H 0.07 0.23 0.02 -0.55 8.25 8.02 2pmbB1 ILE 145 HA 0.02 0.21 0.58 -0.75 4.18 4.23 2pmbB1 ILE 145 HB 0.05 -0.06 0.05 -0.04 1.89 1.89 2pmbB1 ILE 145 HG12 -0.01 0.12 -0.26 -0.04 1.49 1.31 2pmbB1 ILE 145 HG13 0.02 0.08 -0.19 -0.04 1.21 1.08 2pmbB1 ILE 145 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 2pmbB1 ILE 145 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 2pmbB1 PRO 146 HA 0.08 -0.00 0.61 -0.51 4.44 4.62 2pmbB1 PRO 146 HB2 0.03 0.00 0.03 -0.04 2.28 2.30 2pmbB1 PRO 146 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2pmbB1 PRO 146 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2pmbB1 PRO 146 HG3 0.04 0.05 0.04 -0.04 2.03 2.13 2pmbB1 PRO 146 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 2pmbB1 PRO 146 HD3 0.02 0.48 0.38 -0.04 3.65 4.48 2pmbB1 GLY 147 H 0.10 0.13 0.12 -0.55 8.43 8.23 2pmbB1 GLY 147 HA2 0.09 -0.04 0.31 -0.51 4.01 3.85 2pmbB1 GLY 147 HA3 0.05 0.15 0.59 -0.51 4.01 4.30 2pmbB1 ALA 148 H 0.10 0.22 -0.55 -0.55 8.40 7.62 2pmbB1 ALA 148 HA 0.05 0.03 0.44 -0.75 4.34 4.10 2pmbB1 ALA 148 HB3 0.07 0.05 -0.04 -0.04 1.41 1.44 2pmbB1 THR 149 H -0.02 0.09 0.15 -0.55 8.28 7.96 2pmbB1 THR 149 HA -0.46 0.09 0.71 -0.75 4.39 3.97 2pmbB1 THR 149 HB -0.29 0.07 0.05 -0.04 4.32 4.11 2pmbB1 THR 149 HG23 -0.15 -0.01 0.03 -0.04 1.22 1.05 2pmbB1 PRO 150 HA -0.92 0.00 0.42 -0.51 4.44 3.43 2pmbB1 PRO 150 HB2 -0.36 -0.03 0.05 -0.04 2.28 1.91 2pmbB1 PRO 150 HB3 -0.77 0.10 0.01 -0.04 2.02 1.32 2pmbB1 PRO 150 HG2 -0.39 -0.11 -0.00 -0.04 2.03 1.49 2pmbB1 PRO 150 HG3 -0.40 0.19 0.05 -0.04 2.03 1.83 2pmbB1 PRO 150 HD2 -0.89 0.01 0.22 -0.04 3.68 2.97 2pmbB1 PRO 150 HD3 -0.87 0.14 0.17 -0.04 3.65 3.05 2pmbB1 ASN 151 H 0.02 0.03 0.21 -0.55 8.53 8.25 2pmbB1 ASN 151 HA -0.01 0.13 0.27 -0.75 4.76 4.39 2pmbB1 ASN 151 HB2 -0.02 0.11 0.31 -0.04 2.88 3.24 2pmbB1 ASN 151 HB3 -0.03 0.11 -0.10 -0.04 2.79 2.73 2pmbB1 ASN 151 HD21 0.21 -0.10 -0.07 -0.04 7.03 7.03 2pmbB1 ASN 151 HD22 0.00 0.52 0.17 -0.04 7.74 8.40 2pmbB1 LEU 152 H 0.72 0.07 0.13 -0.55 8.37 8.74 2pmbB1 LEU 152 HA 0.11 0.17 0.70 -0.75 4.35 4.57 2pmbB1 LEU 152 HB2 0.14 -0.03 0.00 -0.04 1.64 1.71 2pmbB1 LEU 152 HB3 -0.11 0.03 0.10 -0.04 1.64 1.62 2pmbB1 LEU 152 HG 0.01 0.02 -0.33 -0.04 1.64 1.30 2pmbB1 LEU 152 HD13 0.09 -0.01 -0.30 -0.04 0.93 0.67 2pmbB1 LEU 152 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.77 2pmbB1 VAL 153 H 0.05 0.81 0.34 -0.55 8.24 8.88 2pmbB1 VAL 153 HA -0.06 0.13 0.95 -0.75 4.13 4.40 2pmbB1 VAL 153 HB -0.01 0.02 0.15 -0.04 2.12 2.24 2pmbB1 VAL 153 HG13 -0.09 -0.03 -0.28 -0.04 0.97 0.53 2pmbB1 VAL 153 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.77 2pmbB1 VAL 154 H -0.20 0.74 0.42 -0.55 8.24 8.66 2pmbB1 VAL 154 HA -0.18 0.30 1.08 -0.75 4.13 4.57 2pmbB1 VAL 154 HB -0.51 0.04 0.24 -0.04 2.12 1.86 2pmbB1 VAL 154 HG13 -1.32 -0.03 -0.15 -0.04 0.97 -0.57 2pmbB1 VAL 154 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2pmbB1 CYS 155 H -0.18 0.63 0.37 -0.55 8.50 8.78 2pmbB1 CYS 155 HA -0.19 0.22 1.10 -0.75 4.58 4.96 2pmbB1 CYS 155 HB2 0.05 0.02 0.12 -0.04 2.97 3.12 2pmbB1 CYS 155 HB3 0.21 -0.00 -0.01 -0.04 2.97 3.13 2pmbB1 TRP 156 H -0.01 0.81 0.45 -0.55 7.97 8.67 2pmbB1 TRP 156 HA -0.07 0.17 0.94 -0.75 4.62 4.90 2pmbB1 TRP 156 HB2 -0.10 0.03 0.11 -0.04 3.23 3.22 2pmbB1 TRP 156 HB3 -0.09 -0.11 0.06 -0.04 3.23 3.04 2pmbB1 TRP 156 HD1 -0.38 0.10 0.04 -0.04 7.22 6.93 2pmbB1 TRP 156 HE1 -2.39 0.03 -0.11 -0.04 10.20 7.69 2pmbB1 TRP 156 HE3 -0.09 -0.05 -0.19 -0.04 7.59 7.22 2pmbB1 TRP 156 HZ2 -0.21 0.03 -0.06 -0.04 7.44 7.16 2pmbB1 TRP 156 HZ3 -0.01 0.01 -0.19 -0.04 7.13 6.90 2pmbB1 TRP 156 HH2 0.08 0.03 -0.07 -0.04 7.19 7.19 2pmbB1 GLY 157 H 0.16 0.28 0.17 -0.55 8.43 8.50 2pmbB1 GLY 157 HA2 0.15 0.13 0.22 -0.51 4.01 3.99 2pmbB1 GLY 157 HA3 0.25 0.08 0.38 -0.51 4.01 4.21 2pmbB1 GLY 158 H -0.03 0.56 0.25 -0.55 8.43 8.67 2pmbB1 GLY 158 HA2 -0.08 -0.15 0.37 -0.51 4.01 3.64 2pmbB1 GLY 158 HA3 -0.13 0.06 0.35 -0.51 4.01 3.78 2pmbB1 HIS 159 H 0.04 0.05 0.20 -0.55 8.41 8.15 2pmbB1 HIS 159 HA -0.01 0.36 0.68 -0.75 4.63 4.92 2pmbB1 HIS 159 HB2 -0.01 0.14 0.09 -0.04 3.26 3.44 2pmbB1 HIS 159 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.24 2pmbB1 HIS 159 HD2 -0.02 0.02 -0.14 -0.04 6.97 6.78 2pmbB1 HIS 159 HE1 -0.07 0.02 0.15 -0.04 7.75 7.81 2pmbB1 SER 160 H -0.52 0.03 -0.07 -0.55 8.46 7.35 2pmbB1 SER 160 HA -0.22 0.17 0.85 -0.75 4.49 4.54 2pmbB1 SER 160 HB2 -0.57 -0.08 -0.32 -0.04 3.95 2.93 2pmbB1 SER 160 HB3 -0.48 0.01 -0.11 -0.04 3.93 3.30 2pmbB1 ILE 161 H -0.10 0.32 0.09 -0.55 8.25 8.01 2pmbB1 ILE 161 HA -0.11 0.18 0.83 -0.75 4.18 4.32 2pmbB1 ILE 161 HB -0.07 -0.14 -0.03 -0.04 1.89 1.61 2pmbB1 ILE 161 HG12 -0.02 0.08 -0.26 -0.04 1.49 1.25 2pmbB1 ILE 161 HG13 0.04 0.03 -0.12 -0.04 1.21 1.11 2pmbB1 ILE 161 HG23 -0.13 -0.01 -0.29 -0.04 0.93 0.46 2pmbB1 ILE 161 HD13 -0.00 -0.02 -0.33 -0.04 0.88 0.49 2pmbB1 ASN 162 H -0.07 0.07 0.14 -0.55 8.53 8.13 2pmbB1 ASN 162 HA -0.05 0.28 0.58 -0.75 4.76 4.81 2pmbB1 ASN 162 HB2 -0.03 -0.09 0.23 -0.04 2.88 2.95 2pmbB1 ASN 162 HB3 -0.04 0.20 0.14 -0.04 2.79 3.05 2pmbB1 ASN 162 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.93 2pmbB1 ASN 162 HD22 -0.04 0.16 0.06 -0.04 7.74 7.89 2pmbB1 GLU 163 H -0.02 0.20 0.20 -0.55 8.60 8.43 2pmbB1 GLU 163 HA 0.02 0.19 0.39 -0.75 4.29 4.13 2pmbB1 GLU 163 HB2 -0.02 -0.02 0.19 -0.04 2.09 2.20 2pmbB1 GLU 163 HB3 0.00 0.01 -0.00 -0.04 1.99 1.96 2pmbB1 GLU 163 HG2 -0.06 0.06 0.08 -0.04 2.34 2.38 2pmbB1 GLU 163 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 2pmbB1 VAL 164 H 0.00 0.07 -0.12 -0.55 8.24 7.65 2pmbB1 VAL 164 HA 0.03 0.15 0.50 -0.75 4.13 4.05 2pmbB1 VAL 164 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 2pmbB1 VAL 164 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 2pmbB1 VAL 164 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2pmbB1 GLU 165 H -0.01 0.06 -0.19 -0.55 8.60 7.92 2pmbB1 GLU 165 HA -0.01 0.02 0.53 -0.75 4.29 4.09 2pmbB1 GLU 165 HB2 -0.05 0.03 0.07 -0.04 2.09 2.10 2pmbB1 GLU 165 HB3 -0.07 0.13 -0.00 -0.04 1.99 2.00 2pmbB1 GLU 165 HG2 -0.09 -0.02 0.07 -0.04 2.34 2.26 2pmbB1 GLU 165 HG3 -0.07 -0.12 0.03 -0.04 2.34 2.13 2pmbB1 TYR 166 H 0.09 0.47 -0.23 -0.55 8.29 8.08 2pmbB1 TYR 166 HA -0.12 0.10 0.39 -0.75 4.56 4.18 2pmbB1 TYR 166 HB2 -0.07 0.11 -0.02 -0.04 3.06 3.04 2pmbB1 TYR 166 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 2pmbB1 TYR 166 HD2 -0.07 -0.05 -0.14 -0.04 7.15 6.85 2pmbB1 TYR 166 HE2 -0.05 0.08 -0.01 -0.04 6.85 6.83 2pmbB1 GLN 167 H 0.11 0.57 -0.07 -0.55 8.47 8.53 2pmbB1 GLN 167 HA -0.04 0.07 0.42 -0.75 4.36 4.06 2pmbB1 GLN 167 HB2 0.06 0.05 0.14 -0.04 2.15 2.35 2pmbB1 GLN 167 HB3 0.04 0.01 0.16 -0.04 2.02 2.20 2pmbB1 GLN 167 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.33 2pmbB1 GLN 167 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 2pmbB1 GLN 167 HE21 -0.05 0.04 -0.01 -0.04 6.97 6.90 2pmbB1 GLN 167 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.54 2pmbB1 TYR 168 H 0.09 0.42 -0.28 -0.55 8.29 7.97 2pmbB1 TYR 168 HA -0.04 -0.02 0.51 -0.75 4.56 4.25 2pmbB1 TYR 168 HB2 -0.01 -0.01 0.16 -0.04 3.06 3.15 2pmbB1 TYR 168 HB3 -0.07 0.21 0.14 -0.04 2.98 3.22 2pmbB1 TYR 168 HD2 0.11 0.08 -0.14 -0.04 7.15 7.16 2pmbB1 TYR 168 HE2 0.15 0.01 -0.24 -0.04 6.85 6.73 2pmbB1 THR 169 H -0.24 0.48 -0.18 -0.55 8.28 7.80 2pmbB1 THR 169 HA -0.53 0.01 0.31 -0.75 4.39 3.43 2pmbB1 THR 169 HB -0.77 0.07 -0.01 -0.04 4.32 3.58 2pmbB1 THR 169 HG23 -1.19 0.07 0.03 -0.04 1.22 0.09 2pmbB1 ARG 170 H -0.31 0.32 -0.43 -0.55 8.46 7.49 2pmbB1 ARG 170 HA -0.22 0.24 0.23 -0.75 4.34 3.84 2pmbB1 ARG 170 HB2 -0.33 0.06 0.02 -0.04 1.90 1.61 2pmbB1 ARG 170 HB3 -0.17 0.10 0.12 -0.04 1.80 1.81 2pmbB1 ARG 170 HG2 -0.10 -0.09 -0.13 -0.04 1.67 1.31 2pmbB1 ARG 170 HG3 -0.11 0.09 -0.09 -0.04 1.67 1.52 2pmbB1 ARG 170 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.05 2pmbB1 ARG 170 HD3 -0.05 -0.02 -0.07 -0.04 3.22 3.04 2pmbB1 GLU 171 H -0.19 0.44 -0.16 -0.55 8.60 8.15 2pmbB1 GLU 171 HA -0.10 0.03 0.46 -0.75 4.29 3.93 2pmbB1 GLU 171 HB2 -0.29 0.14 0.19 -0.04 2.09 2.09 2pmbB1 GLU 171 HB3 -0.17 -0.10 0.01 -0.04 1.99 1.68 2pmbB1 GLU 171 HG2 -0.12 -0.03 0.02 -0.04 2.34 2.17 2pmbB1 GLU 171 HG3 -0.11 0.19 0.06 -0.04 2.34 2.43 2pmbB1 VAL 172 H -0.22 0.51 -0.15 -0.55 8.24 7.83 2pmbB1 VAL 172 HA -0.09 -0.00 0.41 -0.75 4.13 3.69 2pmbB1 VAL 172 HB 0.16 0.12 0.07 -0.04 2.12 2.44 2pmbB1 VAL 172 HG13 0.06 0.02 -0.19 -0.04 0.97 0.82 2pmbB1 VAL 172 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.79 2pmbB1 GLY 173 H -0.07 0.53 -0.20 -0.55 8.43 8.15 2pmbB1 GLY 173 HA2 -0.05 0.06 0.43 -0.51 4.01 3.94 2pmbB1 GLY 173 HA3 -0.09 0.20 0.42 -0.51 4.01 4.04 2pmbB1 HIS 174 H 0.01 0.58 -0.22 -0.55 8.41 8.23 2pmbB1 HIS 174 HA -0.12 0.07 0.22 -0.75 4.63 4.05 2pmbB1 HIS 174 HB2 -0.09 0.05 0.15 -0.04 3.26 3.33 2pmbB1 HIS 174 HB3 -0.10 0.15 0.14 -0.04 3.20 3.35 2pmbB1 HIS 174 HD2 -0.06 0.04 0.04 -0.04 6.97 6.95 2pmbB1 HIS 174 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 2pmbB1 GLU 175 H -0.02 0.44 -0.26 -0.55 8.60 8.21 2pmbB1 GLU 175 HA -0.11 -0.01 0.42 -0.75 4.29 3.84 2pmbB1 GLU 175 HB2 -0.05 0.14 0.05 -0.04 2.09 2.19 2pmbB1 GLU 175 HB3 -0.05 -0.02 -0.03 -0.04 1.99 1.86 2pmbB1 GLU 175 HG2 0.02 0.23 -0.03 -0.04 2.34 2.52 2pmbB1 GLU 175 HG3 -0.03 -0.23 -0.30 -0.04 2.34 1.74 2pmbB1 LEU 176 H -0.09 0.61 -0.13 -0.55 8.37 8.22 2pmbB1 LEU 176 HA -0.08 0.10 0.53 -0.75 4.35 4.14 2pmbB1 LEU 176 HB2 -0.08 0.10 0.13 -0.04 1.64 1.74 2pmbB1 LEU 176 HB3 -0.04 0.05 -0.09 -0.04 1.64 1.52 2pmbB1 LEU 176 HG -0.04 0.05 -0.07 -0.04 1.64 1.54 2pmbB1 LEU 176 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2pmbB1 LEU 176 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2pmbB1 GLY 177 H -0.23 0.52 -0.13 -0.55 8.43 8.04 2pmbB1 GLY 177 HA2 -0.84 0.13 0.44 -0.51 4.01 3.24 2pmbB1 GLY 177 HA3 -0.49 -0.08 0.33 -0.51 4.01 3.27 2pmbB1 LEU 178 H -0.28 0.53 -0.12 -0.55 8.37 7.95 2pmbB1 LEU 178 HA -0.13 0.11 0.43 -0.75 4.35 4.00 2pmbB1 LEU 178 HB2 -0.18 0.10 0.11 -0.04 1.64 1.63 2pmbB1 LEU 178 HB3 -0.11 -0.06 0.03 -0.04 1.64 1.45 2pmbB1 LEU 178 HG -0.55 0.07 0.10 -0.04 1.64 1.21 2pmbB1 LEU 178 HD13 -0.10 -0.05 -0.04 -0.04 0.93 0.71 2pmbB1 LEU 178 HD23 -0.11 0.01 0.04 -0.04 0.89 0.79 2pmbB1 ARG 179 H -0.13 0.28 -0.68 -0.55 8.46 7.38 2pmbB1 ARG 179 HA -0.08 0.09 0.79 -0.75 4.34 4.38 2pmbB1 ARG 179 HB2 -0.08 0.12 0.13 -0.04 1.90 2.03 2pmbB1 ARG 179 HB3 -0.07 0.01 0.15 -0.04 1.80 1.85 2pmbB1 ARG 179 HG2 -0.05 -0.07 -0.01 -0.04 1.67 1.49 2pmbB1 ARG 179 HG3 -0.07 -0.10 -0.21 -0.04 1.67 1.24 2pmbB1 ARG 179 HD2 -0.06 0.12 -0.13 -0.04 3.22 3.10 2pmbB1 ARG 179 HD3 -0.05 0.17 -0.16 -0.04 3.22 3.14 2pmbB1 GLU 180 H -0.13 0.38 -0.33 -0.55 8.60 7.98 2pmbB1 GLU 180 HA -0.50 0.02 0.30 -0.75 4.29 3.36 2pmbB1 GLU 180 HB2 -0.24 0.13 0.03 -0.04 2.09 1.96 2pmbB1 GLU 180 HB3 -0.82 -0.08 0.17 -0.04 1.99 1.23 2pmbB1 GLU 180 HG2 -0.32 -0.01 0.01 -0.04 2.34 1.98 2pmbB1 GLU 180 HG3 -0.14 0.03 -0.21 -0.04 2.34 1.98 2pmbB1 LEU 181 H -0.04 0.40 -0.07 -0.55 8.37 8.12 2pmbB1 LEU 181 HA -0.00 0.19 0.99 -0.75 4.35 4.77 2pmbB1 LEU 181 HB2 -0.01 -0.10 0.05 -0.04 1.64 1.54 2pmbB1 LEU 181 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 2pmbB1 LEU 181 HG -0.06 0.07 -0.29 -0.04 1.64 1.32 2pmbB1 LEU 181 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.86 2pmbB1 LEU 181 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2pmbB1 ASN 182 H 0.11 0.65 0.33 -0.55 8.53 9.08 2pmbB1 ASN 182 HA 0.34 0.11 0.88 -0.75 4.76 5.33 2pmbB1 ASN 182 HB2 0.14 -0.03 -0.00 -0.04 2.88 2.95 2pmbB1 ASN 182 HB3 0.17 0.10 0.14 -0.04 2.79 3.16 2pmbB1 ASN 182 HD21 0.15 0.06 -0.08 -0.04 7.03 7.12 2pmbB1 ASN 182 HD22 0.12 -0.02 -0.07 -0.04 7.74 7.73 2pmbB1 ILE 183 H 0.32 0.51 0.35 -0.55 8.25 8.87 2pmbB1 ILE 183 HA 0.09 0.34 1.02 -0.75 4.18 4.87 2pmbB1 ILE 183 HB 0.19 -0.05 0.16 -0.04 1.89 2.16 2pmbB1 ILE 183 HG12 0.05 0.07 -0.14 -0.04 1.49 1.43 2pmbB1 ILE 183 HG13 0.18 -0.00 -0.28 -0.04 1.21 1.07 2pmbB1 ILE 183 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 2pmbB1 ILE 183 HD13 -0.08 -0.03 -0.02 -0.04 0.88 0.71 2pmbB1 CYS 184 H 0.04 0.68 0.32 -0.55 8.50 9.00 2pmbB1 CYS 184 HA 0.14 0.25 0.98 -0.75 4.58 5.20 2pmbB1 CYS 184 HB2 0.09 -0.03 -0.03 -0.04 2.97 2.96 2pmbB1 CYS 184 HB3 0.07 -0.01 0.05 -0.04 2.97 3.04 2pmbB1 THR 185 H 0.21 0.70 0.32 -0.55 8.28 8.95 2pmbB1 THR 185 HA 0.19 0.13 0.90 -0.75 4.39 4.85 2pmbB1 THR 185 HB 0.09 -0.12 -0.24 -0.04 4.32 4.01 2pmbB1 THR 185 HG23 0.11 0.13 -0.08 -0.04 1.22 1.34 2pmbB1 GLY 186 H 0.28 0.12 0.16 -0.55 8.43 8.43 2pmbB1 GLY 186 HA2 0.35 0.23 0.77 -0.51 4.01 4.85 2pmbB1 GLY 186 HA3 0.23 -0.03 0.39 -0.51 4.01 4.08 2pmbB1 CYS 187 H 0.09 0.09 0.12 -0.55 8.50 8.24 2pmbB1 CYS 187 HA 0.06 0.19 0.75 -0.75 4.58 4.82 2pmbB1 CYS 187 HB2 0.01 0.07 -0.06 -0.04 2.97 2.94 2pmbB1 CYS 187 HB3 0.01 -0.04 -0.37 -0.04 2.97 2.53 2pmbB1 GLY 188 H 0.04 0.08 -0.02 -0.55 8.43 7.99 2pmbB1 GLY 188 HA2 0.03 0.12 0.16 -0.51 4.01 3.81 2pmbB1 GLY 188 HA3 0.03 0.13 0.83 -0.51 4.01 4.49 2pmbB1 PRO 189 HA 0.07 0.08 0.57 -0.51 4.44 4.65 2pmbB1 PRO 189 HB2 0.03 -0.01 0.17 -0.04 2.28 2.43 2pmbB1 PRO 189 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2pmbB1 PRO 189 HG2 0.15 0.05 0.04 -0.04 2.03 2.22 2pmbB1 PRO 189 HG3 0.07 0.07 0.04 -0.04 2.03 2.17 2pmbB1 PRO 189 HD2 0.08 0.05 0.22 -0.04 3.68 3.99 2pmbB1 PRO 189 HD3 0.04 0.20 0.22 -0.04 3.65 4.06 2pmbB1 GLY 190 H 0.12 0.01 0.17 -0.55 8.43 8.18 2pmbB1 GLY 190 HA2 0.19 -0.12 0.28 -0.51 4.01 3.85 2pmbB1 GLY 190 HA3 0.06 0.17 0.20 -0.51 4.01 3.93 2pmbB1 ALA 191 H 0.01 0.67 0.11 -0.55 8.40 8.64 2pmbB1 ALA 191 HA -0.21 -0.02 0.23 -0.75 4.34 3.59 2pmbB1 ALA 191 HB3 -0.05 -0.03 -0.10 -0.04 1.41 1.19 2pmbB1 GLU 193 HA 0.01 -0.04 0.22 -0.75 4.29 3.72 2pmbB1 GLU 193 HB2 0.07 -0.09 0.01 -0.04 2.09 2.04 2pmbB1 GLU 193 HB3 0.07 0.16 0.09 -0.04 1.99 2.27 2pmbB1 GLU 193 HG2 0.18 -0.07 -0.02 -0.04 2.34 2.39 2pmbB1 GLU 193 HG3 0.31 -0.00 -0.12 -0.04 2.34 2.49 2pmbB1 GLY 194 H -0.12 0.58 -0.12 -0.55 8.43 8.22 2pmbB1 GLY 194 HA2 -0.53 -0.10 0.25 -0.51 4.01 3.13 2pmbB1 GLY 194 HA3 -0.62 -0.05 0.13 -0.51 4.01 2.96 2pmbB1 PRO 195 HA -0.14 -0.02 0.35 -0.51 4.44 4.12 2pmbB1 PRO 195 HB2 -0.04 0.11 0.03 -0.04 2.28 2.34 2pmbB1 PRO 195 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2pmbB1 PRO 195 HG2 0.10 0.15 -0.01 -0.04 2.03 2.24 2pmbB1 PRO 195 HG3 -0.09 -0.07 0.01 -0.04 2.03 1.83 2pmbB1 PRO 195 HD2 -0.10 0.30 -0.22 -0.04 3.68 3.62 2pmbB1 PRO 195 HD3 -0.28 -0.07 -0.12 -0.04 3.65 3.14 2pmbB1 LYS 197 HA -0.05 -0.10 0.32 -0.75 4.32 3.73 2pmbB1 LYS 197 HB2 -0.07 0.18 0.05 -0.04 1.87 1.98 2pmbB1 LYS 197 HB3 -0.01 -0.13 -0.07 -0.04 1.79 1.54 2pmbB1 LYS 197 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 2pmbB1 LYS 197 HG3 -0.00 0.26 0.02 -0.04 1.46 1.69 2pmbB1 LYS 197 HD2 0.15 -0.01 -0.09 -0.04 1.69 1.69 2pmbB1 LYS 197 HD3 0.07 -0.08 -0.04 -0.04 1.68 1.59 2pmbB1 LYS 197 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 2pmbB1 LYS 197 HE3 0.10 0.07 -0.07 -0.04 2.99 3.05 2pmbB1 GLY 198 H -0.12 0.56 -0.60 -0.55 8.43 7.72 2pmbB1 GLY 198 HA2 -0.02 -0.05 0.62 -0.51 4.01 4.06 2pmbB1 GLY 198 HA3 -0.05 0.25 0.42 -0.51 4.01 4.12 2pmbB1 ALA 199 H -0.13 0.79 0.28 -0.55 8.40 8.79 2pmbB1 ALA 199 HA -0.23 -0.01 0.38 -0.75 4.34 3.74 2pmbB1 ALA 199 HB3 -0.19 0.05 0.02 -0.04 1.41 1.25 2pmbB1 ALA 200 H -0.04 0.23 -0.34 -0.55 8.40 7.69 2pmbB1 ALA 200 HA 0.04 0.07 0.38 -0.75 4.34 4.08 2pmbB1 ALA 200 HB3 0.02 0.06 0.04 -0.04 1.41 1.48 2pmbB1 VAL 201 H 0.02 0.35 -0.35 -0.55 8.24 7.71 2pmbB1 VAL 201 HA 0.04 0.03 0.54 -0.75 4.13 3.98 2pmbB1 VAL 201 HB 0.17 0.21 0.20 -0.04 2.12 2.65 2pmbB1 VAL 201 HG13 0.12 -0.03 -0.06 -0.04 0.97 0.95 2pmbB1 VAL 201 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2pmbB1 GLY 202 H -0.06 0.48 0.08 -0.55 8.43 8.38 2pmbB1 GLY 202 HA2 -0.29 -0.02 0.40 -0.51 4.01 3.59 2pmbB1 GLY 202 HA3 -0.39 0.14 0.37 -0.51 4.01 3.62 2pmbB1 HIS 203 H -0.12 0.90 0.04 -0.55 8.41 8.68 2pmbB1 HIS 203 HA 0.04 0.15 0.62 -0.75 4.63 4.69 2pmbB1 HIS 203 HB2 -0.00 0.09 0.07 -0.04 3.26 3.38 2pmbB1 HIS 203 HB3 0.12 0.09 -0.01 -0.04 3.20 3.35 2pmbB1 HIS 203 HD2 -0.05 0.07 0.15 -0.04 6.97 7.09 2pmbB1 HIS 203 HE1 0.39 -0.02 0.03 -0.04 7.75 8.11 2pmbB1 ALA 204 H 0.06 0.35 -0.41 -0.55 8.40 7.85 2pmbB1 ALA 204 HA 0.06 0.03 0.48 -0.75 4.34 4.16 2pmbB1 ALA 204 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2pmbB1 LYS 205 H 0.02 0.54 -0.05 -0.55 8.42 8.38 2pmbB1 LYS 205 HA 0.03 -0.02 0.53 -0.75 4.32 4.10 2pmbB1 LYS 205 HB2 -0.03 0.17 0.14 -0.04 1.87 2.12 2pmbB1 LYS 205 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 2pmbB1 LYS 205 HG2 0.04 -0.10 0.05 -0.04 1.46 1.41 2pmbB1 LYS 205 HG3 0.05 0.14 0.09 -0.04 1.46 1.69 2pmbB1 LYS 205 HD2 0.08 0.03 -0.08 -0.04 1.69 1.68 2pmbB1 LYS 205 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.67 2pmbB1 LYS 205 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.98 2pmbB1 LYS 205 HE3 0.18 -0.00 -0.06 -0.04 2.99 3.07 2pmbB1 GLN 206 H 0.04 0.32 -0.42 -0.55 8.47 7.87 2pmbB1 GLN 206 HA 0.03 0.06 0.52 -0.75 4.36 4.21 2pmbB1 GLN 206 HB2 -0.01 0.04 0.12 -0.04 2.15 2.27 2pmbB1 GLN 206 HB3 0.08 0.04 0.11 -0.04 2.02 2.21 2pmbB1 GLN 206 HG2 -0.03 0.14 0.02 -0.04 2.40 2.49 2pmbB1 GLN 206 HG3 0.04 -0.07 0.09 -0.04 2.39 2.40 2pmbB1 GLN 206 HE21 -0.00 -0.10 0.03 -0.04 6.97 6.86 2pmbB1 GLN 206 HE22 0.00 -0.00 0.03 -0.04 7.69 7.68 2pmbB1 ARG 207 H 0.07 0.21 -0.67 -0.55 8.46 7.51 2pmbB1 ARG 207 HA 0.06 0.05 0.25 -0.75 4.34 3.95 2pmbB1 ARG 207 HB2 0.05 0.11 0.08 -0.04 1.90 2.10 2pmbB1 ARG 207 HB3 0.04 -0.11 0.20 -0.04 1.80 1.88 2pmbB1 ARG 207 HG2 0.04 0.11 -0.26 -0.04 1.67 1.52 2pmbB1 ARG 207 HG3 0.03 -0.09 -0.05 -0.04 1.67 1.51 2pmbB1 ARG 207 HD2 0.02 -0.10 0.03 -0.04 3.22 3.14 2pmbB1 ARG 207 HD3 0.03 0.19 0.06 -0.04 3.22 3.46 2pmbB1 TYR 208 H 0.22 0.59 -0.16 -0.55 8.29 8.39 2pmbB1 TYR 208 HA -0.00 0.04 0.53 -0.75 4.56 4.37 2pmbB1 TYR 208 HB2 0.06 0.08 0.04 -0.04 3.06 3.20 2pmbB1 TYR 208 HB3 -0.01 -0.03 0.21 -0.04 2.98 3.10 2pmbB1 TYR 208 HD2 -0.41 -0.02 -0.05 -0.04 7.15 6.63 2pmbB1 TYR 208 HE2 -0.09 -0.02 -0.15 -0.04 6.85 6.55 2pmbB1 SER 209 H -0.09 0.33 0.17 -0.55 8.46 8.32 2pmbB1 SER 209 HA 0.08 0.11 0.32 -0.75 4.49 4.24 2pmbB1 SER 209 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 2pmbB1 SER 209 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2pmbB1 GLU 210 H -0.51 0.05 -0.23 -0.55 8.60 7.37 2pmbB1 GLU 210 HA -0.32 0.16 0.53 -0.75 4.29 3.91 2pmbB1 GLU 210 HB2 -0.28 0.05 0.11 -0.04 2.09 1.93 2pmbB1 GLU 210 HB3 -0.27 -0.07 0.04 -0.04 1.99 1.64 2pmbB1 GLU 210 HG2 -1.33 0.08 -0.24 -0.04 2.34 0.80 2pmbB1 GLU 210 HG3 -0.37 0.02 -0.04 -0.04 2.34 1.91 2pmbB1 TYR 211 H -0.19 0.13 -0.82 -0.55 8.29 6.85 2pmbB1 TYR 211 HA -0.23 0.03 0.23 -0.75 4.56 3.84 2pmbB1 TYR 211 HB2 -0.50 -0.02 -0.05 -0.04 3.06 2.46 2pmbB1 TYR 211 HB3 -0.39 0.20 0.02 -0.04 2.98 2.76 2pmbB1 TYR 211 HD2 -0.88 0.02 -0.22 -0.04 7.15 6.03 2pmbB1 TYR 211 HE2 -0.25 -0.00 -0.04 -0.04 6.85 6.51 2pmbB1 ARG 212 H 0.03 0.19 0.12 -0.55 8.46 8.25 2pmbB1 ARG 212 HA -0.22 0.17 0.83 -0.75 4.34 4.36 2pmbB1 ARG 212 HB2 0.06 -0.07 0.10 -0.04 1.90 1.94 2pmbB1 ARG 212 HB3 0.01 0.02 -0.06 -0.04 1.80 1.73 2pmbB1 ARG 212 HG2 -0.12 0.06 -0.13 -0.04 1.67 1.44 2pmbB1 ARG 212 HG3 -0.10 0.15 -0.27 -0.04 1.67 1.41 2pmbB1 ARG 212 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2pmbB1 ARG 212 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.09 2pmbB1 TYR 213 H 0.03 0.17 0.03 -0.55 8.29 7.97 2pmbB1 TYR 213 HA 0.14 0.32 0.98 -0.75 4.56 5.24 2pmbB1 TYR 213 HB2 0.19 -0.20 0.26 -0.04 3.06 3.26 2pmbB1 TYR 213 HB3 0.14 0.06 -0.00 -0.04 2.98 3.15 2pmbB1 TYR 213 HD2 0.23 0.24 -0.04 -0.04 7.15 7.55 2pmbB1 TYR 213 HE2 0.16 -0.00 -0.12 -0.04 6.85 6.85 2pmbB1 LEU 214 H 0.19 0.58 0.22 -0.55 8.37 8.81 2pmbB1 LEU 214 HA 0.09 0.25 0.76 -0.75 4.35 4.70 2pmbB1 LEU 214 HB2 0.11 0.02 0.21 -0.04 1.64 1.93 2pmbB1 LEU 214 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.60 2pmbB1 LEU 214 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 2pmbB1 LEU 214 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 2pmbB1 LEU 214 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 2pmbB1 GLY 215 H 0.06 0.64 0.32 -0.55 8.43 8.90 2pmbB1 GLY 215 HA2 0.12 0.35 0.81 -0.51 4.01 4.78 2pmbB1 GLY 215 HA3 0.06 -0.05 0.27 -0.51 4.01 3.78 2pmbB1 LEU 216 H 0.09 0.66 0.24 -0.55 8.37 8.83 2pmbB1 LEU 216 HA -0.07 0.26 1.11 -0.75 4.35 4.89 2pmbB1 LEU 216 HB2 -0.46 -0.06 0.02 -0.04 1.64 1.10 2pmbB1 LEU 216 HB3 -0.24 -0.02 0.06 -0.04 1.64 1.39 2pmbB1 LEU 216 HG -0.15 0.04 -0.11 -0.04 1.64 1.38 2pmbB1 LEU 216 HD13 -0.78 0.01 -0.14 -0.04 0.93 -0.02 2pmbB1 LEU 216 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.59 2pmbB1 THR 217 H -0.06 0.67 0.38 -0.55 8.28 8.72 2pmbB1 THR 217 HA -0.01 0.09 0.61 -0.75 4.39 4.33 2pmbB1 THR 217 HB -0.01 0.11 -0.22 -0.04 4.32 4.16 2pmbB1 THR 217 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.98 2pmbB1 GLU 218 H -0.01 0.24 0.16 -0.55 8.60 8.44 2pmbB1 GLU 218 HA -0.01 0.20 0.45 -0.75 4.29 4.18 2pmbB1 GLU 218 HB2 -0.00 0.05 -0.13 -0.04 2.09 1.96 2pmbB1 GLU 218 HB3 -0.02 0.23 -0.20 -0.04 1.99 1.96 2pmbB1 GLU 218 HG2 -0.01 0.04 -0.35 -0.04 2.34 1.99 2pmbB1 GLU 218 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2pmbB1 PRO 219 HA -0.01 0.12 0.30 -0.51 4.44 4.34 2pmbB1 PRO 219 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 2pmbB1 PRO 219 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 2pmbB1 PRO 219 HG2 0.02 0.11 0.05 -0.04 2.03 2.16 2pmbB1 PRO 219 HG3 0.02 0.10 0.02 -0.04 2.03 2.12 2pmbB1 PRO 219 HD2 0.01 0.18 0.07 -0.04 3.68 3.90 2pmbB1 PRO 219 HD3 0.01 0.17 0.11 -0.04 3.65 3.89 2pmbB1 SER 220 H 0.00 0.11 -0.21 -0.55 8.46 7.82 2pmbB1 SER 220 HA 0.00 0.14 0.63 -0.75 4.49 4.51 2pmbB1 SER 220 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 2pmbB1 SER 220 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 2pmbB1 ILE 221 H -0.00 0.21 -0.20 -0.55 8.25 7.71 2pmbB1 ILE 221 HA -0.01 0.19 0.86 -0.75 4.18 4.46 2pmbB1 ILE 221 HB -0.00 -0.11 -0.04 -0.04 1.89 1.69 2pmbB1 ILE 221 HG12 -0.03 0.10 -0.01 -0.04 1.49 1.51 2pmbB1 ILE 221 HG13 -0.04 0.01 0.11 -0.04 1.21 1.25 2pmbB1 ILE 221 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.88 2pmbB1 ILE 221 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2pmbB1 ILE 222 H -0.02 0.23 -0.06 -0.55 8.25 7.85 2pmbB1 ILE 222 HA -0.02 0.20 0.14 -0.75 4.18 3.74 2pmbB1 ILE 222 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 2pmbB1 ILE 222 HG12 -0.05 0.01 -0.17 -0.04 1.49 1.25 2pmbB1 ILE 222 HG13 -0.04 0.08 -0.02 -0.04 1.21 1.19 2pmbB1 ILE 222 HG23 -0.03 0.03 -0.04 -0.04 0.93 0.85 2pmbB1 ILE 222 HD13 -0.05 -0.01 -0.07 -0.04 0.88 0.71 2pmbB1 ALA 223 H -0.02 0.05 -0.29 -0.55 8.40 7.59 2pmbB1 ALA 223 HA -0.03 0.12 0.32 -0.75 4.34 4.00 2pmbB1 ALA 223 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 2pmbB1 ALA 224 H -0.02 -0.00 -0.23 -0.55 8.40 7.59 2pmbB1 ALA 224 HA -0.03 0.13 0.54 -0.75 4.34 4.23 2pmbB1 ALA 224 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2pmbB1 GLU 225 H -0.04 0.28 -0.44 -0.55 8.60 7.86 2pmbB1 GLU 225 HA -0.03 0.16 0.79 -0.75 4.29 4.45 2pmbB1 GLU 225 HB2 -0.05 -0.09 -0.01 -0.04 2.09 1.90 2pmbB1 GLU 225 HB3 -0.01 0.15 -0.13 -0.04 1.99 1.96 2pmbB1 GLU 225 HG2 -0.06 0.05 0.09 -0.04 2.34 2.38 2pmbB1 GLU 225 HG3 -0.19 0.14 -0.23 -0.04 2.34 2.02 2pmbB1 PRO 226 HA -0.02 0.09 0.42 -0.51 4.44 4.43 2pmbB1 PRO 226 HB2 0.01 -0.13 -0.23 -0.04 2.28 1.89 2pmbB1 PRO 226 HB3 -0.02 0.22 -0.12 -0.04 2.02 2.07 2pmbB1 PRO 226 HG2 0.02 0.14 0.12 -0.04 2.03 2.27 2pmbB1 PRO 226 HG3 -0.01 0.10 0.02 -0.04 2.03 2.10 2pmbB1 PRO 226 HD2 0.01 -0.05 0.12 -0.04 3.68 3.72 2pmbB1 PRO 226 HD3 -0.01 0.26 -0.29 -0.04 3.65 3.57 2pmbB1 PRO 227 HA 0.02 -0.07 0.57 -0.51 4.44 4.45 2pmbB1 PRO 227 HB2 -0.18 0.13 -0.10 -0.04 2.28 2.09 2pmbB1 PRO 227 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 2pmbB1 PRO 227 HG2 -0.07 0.04 0.02 -0.04 2.03 1.98 2pmbB1 PRO 227 HG3 -0.21 0.00 -0.02 -0.04 2.03 1.76 2pmbB1 PRO 227 HD2 -0.04 0.10 0.02 -0.04 3.68 3.72 2pmbB1 PRO 227 HD3 -0.06 0.11 0.09 -0.04 3.65 3.75 2pmbB1 ASN 228 H 0.07 0.13 0.21 -0.55 8.53 8.39 2pmbB1 ASN 228 HA 0.09 0.12 0.66 -0.75 4.76 4.88 2pmbB1 ASN 228 HB2 0.07 0.16 0.17 -0.04 2.88 3.24 2pmbB1 ASN 228 HB3 0.10 -0.08 0.09 -0.04 2.79 2.85 2pmbB1 ASN 228 HD21 0.05 -0.05 0.02 -0.04 7.03 7.01 2pmbB1 ASN 228 HD22 0.06 0.08 0.04 -0.04 7.74 7.88 2pmbB1 PRO 229 HA -0.05 0.22 0.35 -0.51 4.44 4.45 2pmbB1 PRO 229 HB2 -0.03 -0.08 -0.04 -0.04 2.28 2.09 2pmbB1 PRO 229 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 2pmbB1 PRO 229 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 2pmbB1 PRO 229 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 2pmbB1 PRO 229 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 2pmbB1 PRO 229 HD3 0.06 0.27 0.17 -0.04 3.65 4.11 2pmbB1 ILE 230 H 0.10 0.03 -0.38 -0.55 8.25 7.45 2pmbB1 ILE 230 HA 0.15 0.05 0.52 -0.75 4.18 4.15 2pmbB1 ILE 230 HB 0.09 -0.08 0.03 -0.04 1.89 1.89 2pmbB1 ILE 230 HG12 0.29 0.03 -0.04 -0.04 1.49 1.72 2pmbB1 ILE 230 HG13 0.17 -0.04 0.04 -0.04 1.21 1.34 2pmbB1 ILE 230 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 2pmbB1 ILE 230 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 2pmbB1 VAL 231 H 0.22 0.28 -0.29 -0.55 8.24 7.90 2pmbB1 VAL 231 HA 0.29 0.03 0.45 -0.75 4.13 4.14 2pmbB1 VAL 231 HB 0.25 0.07 0.04 -0.04 2.12 2.45 2pmbB1 VAL 231 HG13 0.10 -0.01 -0.27 -0.04 0.97 0.76 2pmbB1 VAL 231 HG23 0.12 -0.02 -0.01 -0.04 0.95 0.99 2pmbB1 ASN 232 H 0.26 0.14 0.28 -0.55 8.53 8.66 2pmbB1 ASN 232 HA 0.13 0.21 0.91 -0.75 4.76 5.26 2pmbB1 ASN 232 HB2 -0.05 -0.03 0.15 -0.04 2.88 2.92 2pmbB1 ASN 232 HB3 0.08 0.03 0.02 -0.04 2.79 2.87 2pmbB1 ASN 232 HD21 -0.84 0.32 0.01 -0.04 7.03 6.48 2pmbB1 ASN 232 HD22 -0.56 -0.05 0.01 -0.04 7.74 7.09 2pmbB1 GLU 233 H 0.13 0.42 -0.04 -0.55 8.60 8.55 2pmbB1 GLU 233 HA 0.04 0.19 0.63 -0.75 4.29 4.39 2pmbB1 GLU 233 HB2 0.04 -0.10 -0.08 -0.04 2.09 1.91 2pmbB1 GLU 233 HB3 0.01 0.01 -0.06 -0.04 1.99 1.92 2pmbB1 GLU 233 HG2 -0.02 0.11 0.01 -0.04 2.34 2.41 2pmbB1 GLU 233 HG3 -0.03 -0.01 -0.33 -0.04 2.34 1.93 2pmbB1 LEU 234 H 0.06 0.20 -0.05 -0.55 8.37 8.03 2pmbB1 LEU 234 HA -0.04 0.27 0.91 -0.75 4.35 4.73 2pmbB1 LEU 234 HB2 -0.35 0.03 -0.03 -0.04 1.64 1.25 2pmbB1 LEU 234 HB3 -0.07 -0.03 0.07 -0.04 1.64 1.57 2pmbB1 LEU 234 HG -0.10 -0.05 -0.35 -0.04 1.64 1.10 2pmbB1 LEU 234 HD13 -0.18 0.05 -0.08 -0.04 0.93 0.68 2pmbB1 LEU 234 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 2pmbB1 VAL 235 H -0.04 0.64 0.30 -0.55 8.24 8.59 2pmbB1 VAL 235 HA -0.04 0.17 0.72 -0.75 4.13 4.23 2pmbB1 VAL 235 HB -0.07 -0.06 0.06 -0.04 2.12 2.01 2pmbB1 VAL 235 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.75 2pmbB1 VAL 235 HG23 -0.04 0.04 -0.25 -0.04 0.95 0.66 2pmbB1 ILE 236 H -0.02 0.25 -0.04 -0.55 8.25 7.89 2pmbB1 ILE 236 HA -0.03 0.22 0.62 -0.75 4.18 4.24 2pmbB1 ILE 236 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2pmbB1 ILE 236 HG12 -0.01 -0.03 -0.14 -0.04 1.49 1.28 2pmbB1 ILE 236 HG13 -0.03 0.03 -0.26 -0.04 1.21 0.90 2pmbB1 ILE 236 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.71 2pmbB1 ILE 236 HD13 -0.01 0.00 -0.30 -0.04 0.88 0.52 2pmbB1 PRO 238 HA 0.02 -0.04 0.18 -0.51 4.44 4.09 2pmbB1 PRO 238 HB2 0.04 -0.07 -0.04 -0.04 2.28 2.16 2pmbB1 PRO 238 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2pmbB1 PRO 238 HG2 0.05 0.02 0.05 -0.04 2.03 2.11 2pmbB1 PRO 238 HG3 0.05 0.09 0.16 -0.04 2.03 2.29 2pmbB1 PRO 238 HD2 0.03 -0.13 0.06 -0.04 3.68 3.60 2pmbB1 PRO 238 HD3 0.03 0.12 -0.17 -0.04 3.65 3.59 2pmbB1 ASP 239 H 0.01 0.26 0.19 -0.55 8.40 8.31 2pmbB1 ASP 239 HA 0.01 0.11 0.53 -0.75 4.63 4.52 2pmbB1 ASP 239 HB2 0.03 -0.13 0.20 -0.04 2.71 2.76 2pmbB1 ASP 239 HB3 0.02 0.18 0.03 -0.04 2.70 2.90 2pmbB1 ILE 240 H 0.02 0.19 0.15 -0.55 8.25 8.06 2pmbB1 ILE 240 HA -0.01 0.13 0.44 -0.75 4.18 3.98 2pmbB1 ILE 240 HB 0.03 -0.01 0.16 -0.04 1.89 2.04 2pmbB1 ILE 240 HG12 0.01 -0.10 0.09 -0.04 1.49 1.45 2pmbB1 ILE 240 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 2pmbB1 ILE 240 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.81 2pmbB1 ILE 240 HD13 0.00 0.02 -0.02 -0.04 0.88 0.84 2pmbB1 GLU 241 H 0.03 0.07 -0.10 -0.55 8.60 8.06 2pmbB1 GLU 241 HA -0.01 0.14 0.26 -0.75 4.29 3.92 2pmbB1 GLU 241 HB2 0.07 -0.10 0.01 -0.04 2.09 2.02 2pmbB1 GLU 241 HB3 0.11 0.20 -0.07 -0.04 1.99 2.18 2pmbB1 GLU 241 HG2 0.12 0.22 -0.46 -0.04 2.34 2.18 2pmbB1 GLU 241 HG3 0.10 0.05 -0.10 -0.04 2.34 2.36 2pmbB1 LYS 242 H 0.02 -0.01 -0.32 -0.55 8.42 7.56 2pmbB1 LYS 242 HA 0.05 0.13 0.57 -0.75 4.32 4.31 2pmbB1 LYS 242 HB2 0.02 -0.13 0.10 -0.04 1.87 1.83 2pmbB1 LYS 242 HB3 0.03 0.10 -0.00 -0.04 1.79 1.88 2pmbB1 LYS 242 HG2 0.07 0.07 -0.01 -0.04 1.46 1.55 2pmbB1 LYS 242 HG3 0.06 -0.07 -0.06 -0.04 1.46 1.35 2pmbB1 LYS 242 HD2 0.05 -0.11 0.00 -0.04 1.69 1.59 2pmbB1 LYS 242 HD3 0.06 0.10 -0.00 -0.04 1.68 1.79 2pmbB1 LYS 242 HE2 0.07 0.06 0.00 -0.04 2.99 3.08 2pmbB1 LYS 242 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 2pmbB1 ARG 243 H -0.04 0.37 -0.13 -0.55 8.46 8.11 2pmbB1 ARG 243 HA -0.17 0.10 0.56 -0.75 4.34 4.08 2pmbB1 ARG 243 HB2 -0.09 0.02 -0.03 -0.04 1.90 1.76 2pmbB1 ARG 243 HB3 -0.06 0.05 0.09 -0.04 1.80 1.84 2pmbB1 ARG 243 HG2 -0.20 0.01 -0.30 -0.04 1.67 1.13 2pmbB1 ARG 243 HG3 -0.45 0.01 -0.09 -0.04 1.67 1.10 2pmbB1 ARG 243 HD2 -0.07 0.26 -0.41 -0.04 3.22 2.96 2pmbB1 ARG 243 HD3 -0.05 -0.12 -0.34 -0.04 3.22 2.67 2pmbB1 LEU 244 H -0.09 0.42 -0.18 -0.55 8.37 7.97 2pmbB1 LEU 244 HA 0.13 0.04 0.38 -0.75 4.35 4.14 2pmbB1 LEU 244 HB2 -0.42 0.10 0.12 -0.04 1.64 1.39 2pmbB1 LEU 244 HB3 -1.63 0.01 -0.06 -0.04 1.64 -0.08 2pmbB1 LEU 244 HG -0.17 0.12 -0.01 -0.04 1.64 1.53 2pmbB1 LEU 244 HD13 -0.29 -0.03 -0.11 -0.04 0.93 0.46 2pmbB1 LEU 244 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2pmbB1 GLU 245 H 0.00 0.44 -0.15 -0.55 8.60 8.35 2pmbB1 GLU 245 HA 0.22 0.05 0.43 -0.75 4.29 4.24 2pmbB1 GLU 245 HB2 0.15 0.05 0.07 -0.04 2.09 2.32 2pmbB1 GLU 245 HB3 0.08 0.05 0.07 -0.04 1.99 2.14 2pmbB1 GLU 245 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 2pmbB1 GLU 245 HG3 0.07 0.01 -0.03 -0.04 2.34 2.36 2pmbB1 ALA 246 H -0.01 0.42 -0.29 -0.55 8.40 7.96 2pmbB1 ALA 246 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 2pmbB1 ALA 246 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 2pmbB1 PHE 247 H -0.01 0.45 -0.22 -0.55 8.34 8.01 2pmbB1 PHE 247 HA 0.04 0.02 0.35 -0.75 4.62 4.27 2pmbB1 PHE 247 HB2 0.29 0.12 0.14 -0.04 3.15 3.65 2pmbB1 PHE 247 HB3 0.30 -0.03 -0.08 -0.04 3.06 3.22 2pmbB1 PHE 247 HD2 0.14 -0.01 -0.10 -0.04 7.28 7.27 2pmbB1 PHE 247 HE2 0.12 -0.04 -0.25 -0.04 7.38 7.17 2pmbB1 PHE 247 HZ 0.20 -0.01 -0.33 -0.04 7.32 7.14 2pmbB1 VAL 248 H 0.26 0.30 -0.20 -0.55 8.24 8.04 2pmbB1 VAL 248 HA 0.04 0.08 0.16 -0.75 4.13 3.67 2pmbB1 VAL 248 HB 0.08 -0.01 0.00 -0.04 2.12 2.15 2pmbB1 VAL 248 HG13 0.46 0.01 -0.05 -0.04 0.97 1.34 2pmbB1 VAL 248 HG23 0.17 0.00 -0.10 -0.04 0.95 0.99 2pmbB1 ARG 249 H -0.06 0.42 -0.26 -0.55 8.46 8.01 2pmbB1 ARG 249 HA -0.29 0.08 0.57 -0.75 4.34 3.94 2pmbB1 ARG 249 HB2 -0.44 0.10 0.05 -0.04 1.90 1.57 2pmbB1 ARG 249 HB3 -1.33 -0.22 0.02 -0.04 1.80 0.23 2pmbB1 ARG 249 HG2 -0.24 -0.01 -0.10 -0.04 1.67 1.27 2pmbB1 ARG 249 HG3 -0.19 0.07 -0.06 -0.04 1.67 1.45 2pmbB1 ARG 249 HD2 -0.79 -0.10 -0.12 -0.04 3.22 2.17 2pmbB1 ARG 249 HD3 -0.70 0.14 -0.17 -0.04 3.22 2.45 2pmbB1 ALA 251 HA -0.20 -0.16 0.29 -0.75 4.34 3.52 2pmbB1 ALA 251 HB3 -0.15 0.00 -0.03 -0.04 1.41 1.19 2pmbB1 HIS 252 H -0.13 0.49 0.36 -0.55 8.41 8.59 2pmbB1 HIS 252 HA -0.03 0.16 0.81 -0.75 4.63 4.82 2pmbB1 HIS 252 HB2 -0.03 0.04 0.02 -0.04 3.26 3.25 2pmbB1 HIS 252 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.09 2pmbB1 HIS 252 HD2 0.03 0.04 0.04 -0.04 6.97 7.02 2pmbB1 HIS 252 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2pmbB1 GLY 253 H -0.04 0.26 0.40 -0.55 8.43 8.50 2pmbB1 GLY 253 HA2 -0.06 0.27 0.33 -0.51 4.01 4.04 2pmbB1 GLY 253 HA3 -0.05 -0.01 0.41 -0.51 4.01 3.85 2pmbB1 ILE 254 H -0.12 0.72 0.33 -0.55 8.25 8.63 2pmbB1 ILE 254 HA -0.35 0.27 1.08 -0.75 4.18 4.43 2pmbB1 ILE 254 HB -0.18 -0.05 0.16 -0.04 1.89 1.78 2pmbB1 ILE 254 HG12 -0.32 0.09 -0.44 -0.04 1.49 0.78 2pmbB1 ILE 254 HG13 -0.18 0.07 -0.18 -0.04 1.21 0.88 2pmbB1 ILE 254 HG23 -0.60 -0.03 -0.20 -0.04 0.93 0.06 2pmbB1 ILE 254 HD13 -0.55 -0.01 -0.11 -0.04 0.88 0.17 2pmbB1 ILE 255 H -0.29 0.84 0.36 -0.55 8.25 8.61 2pmbB1 ILE 255 HA -0.21 0.25 1.05 -0.75 4.18 4.51 2pmbB1 ILE 255 HB -0.25 0.04 0.13 -0.04 1.89 1.77 2pmbB1 ILE 255 HG12 -0.19 -0.04 -0.01 -0.04 1.49 1.21 2pmbB1 ILE 255 HG13 -0.16 0.02 -0.25 -0.04 1.21 0.79 2pmbB1 ILE 255 HG23 -0.76 -0.04 -0.18 -0.04 0.93 -0.09 2pmbB1 ILE 255 HD13 -0.11 0.00 -0.18 -0.04 0.88 0.56 2pmbB1 ILE 256 H -0.17 0.65 0.31 -0.55 8.25 8.49 2pmbB1 ILE 256 HA 0.03 0.23 1.08 -0.75 4.18 4.77 2pmbB1 ILE 256 HB 0.08 -0.08 0.06 -0.04 1.89 1.90 2pmbB1 ILE 256 HG12 0.45 0.00 -0.14 -0.04 1.49 1.77 2pmbB1 ILE 256 HG13 0.01 -0.03 -0.60 -0.04 1.21 0.55 2pmbB1 ILE 256 HG23 0.19 -0.00 -0.15 -0.04 0.93 0.93 2pmbB1 ILE 256 HD13 0.21 -0.00 -0.15 -0.04 0.88 0.90 2pmbB1 PHE 257 H 0.16 0.83 0.37 -0.55 8.34 9.15 2pmbB1 PHE 257 HA 0.23 0.37 0.90 -0.75 4.62 5.36 2pmbB1 PHE 257 HB2 0.05 -0.02 0.25 -0.04 3.15 3.39 2pmbB1 PHE 257 HB3 0.05 -0.08 0.23 -0.04 3.06 3.21 2pmbB1 PHE 257 HD2 0.13 0.12 -0.02 -0.04 7.28 7.47 2pmbB1 PHE 257 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.30 2pmbB1 PHE 257 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 2pmbB1 PRO 258 HA -0.37 0.09 0.59 -0.51 4.44 4.24 2pmbB1 PRO 258 HB2 -0.45 -0.03 0.03 -0.04 2.28 1.79 2pmbB1 PRO 258 HB3 -1.54 0.02 0.09 -0.04 2.02 0.55 2pmbB1 PRO 258 HG2 -0.26 -0.10 0.12 -0.04 2.03 1.75 2pmbB1 PRO 258 HG3 -0.69 0.05 0.04 -0.04 2.03 1.39 2pmbB1 PRO 258 HD2 0.13 0.03 0.31 -0.04 3.68 4.11 2pmbB1 PRO 258 HD3 0.41 0.36 0.25 -0.04 3.65 4.62 2pmbB1 GLY 259 H -0.22 0.31 0.22 -0.55 8.43 8.19 2pmbB1 GLY 259 HA2 -0.22 0.06 0.59 -0.51 4.01 3.93 2pmbB1 GLY 259 HA3 -0.15 0.02 0.17 -0.51 4.01 3.55 2pmbB1 GLY 260 H -0.30 0.05 0.13 -0.55 8.43 7.77 2pmbB1 GLY 260 HA2 -1.44 0.18 0.62 -0.51 4.01 2.86 2pmbB1 GLY 260 HA3 -0.53 0.22 0.45 -0.51 4.01 3.65 2pmbB1 PRO 261 HA -0.27 0.08 0.38 -0.51 4.44 4.12 2pmbB1 PRO 261 HB2 0.09 0.11 -0.04 -0.04 2.28 2.40 2pmbB1 PRO 261 HB3 0.22 0.05 0.08 -0.04 2.02 2.33 2pmbB1 PRO 261 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 2pmbB1 PRO 261 HG3 0.03 0.12 -0.01 -0.04 2.03 2.13 2pmbB1 PRO 261 HD2 -0.29 0.22 0.24 -0.04 3.68 3.81 2pmbB1 PRO 261 HD3 -0.26 0.16 0.15 -0.04 3.65 3.66 2pmbB1 GLY 262 H -0.17 0.14 -0.23 -0.55 8.43 7.63 2pmbB1 GLY 262 HA2 -0.10 0.11 0.33 -0.51 4.01 3.83 2pmbB1 GLY 262 HA3 -0.11 0.13 0.24 -0.51 4.01 3.76 2pmbB1 THR 263 H -0.23 0.08 -0.31 -0.55 8.28 7.28 2pmbB1 THR 263 HA -0.29 0.15 0.49 -0.75 4.39 3.99 2pmbB1 THR 263 HB -0.16 0.08 -0.16 -0.04 4.32 4.04 2pmbB1 THR 263 HG23 0.03 0.04 -0.22 -0.04 1.22 1.03 2pmbB1 ALA 264 H -0.33 0.31 -0.24 -0.55 8.40 7.60 2pmbB1 ALA 264 HA -0.19 0.08 0.43 -0.75 4.34 3.91 2pmbB1 ALA 264 HB3 -0.68 0.03 -0.01 -0.04 1.41 0.71 2pmbB1 GLU 265 H -0.29 0.54 -0.16 -0.55 8.60 8.13 2pmbB1 GLU 265 HA 0.07 0.02 0.42 -0.75 4.29 4.04 2pmbB1 GLU 265 HB2 0.03 0.03 0.05 -0.04 2.09 2.15 2pmbB1 GLU 265 HB3 -0.14 0.19 0.07 -0.04 1.99 2.07 2pmbB1 GLU 265 HG2 -0.03 0.02 -0.24 -0.04 2.34 2.04 2pmbB1 GLU 265 HG3 0.07 0.14 0.06 -0.04 2.34 2.57 2pmbB1 GLU 266 H -0.35 0.28 -0.41 -0.55 8.60 7.58 2pmbB1 GLU 266 HA -0.46 0.06 0.47 -0.75 4.29 3.61 2pmbB1 GLU 266 HB2 -0.93 0.04 0.12 -0.04 2.09 1.27 2pmbB1 GLU 266 HB3 -2.89 0.04 -0.05 -0.04 1.99 -0.95 2pmbB1 GLU 266 HG2 -1.05 0.01 -0.01 -0.04 2.34 1.25 2pmbB1 GLU 266 HG3 -0.58 0.02 0.04 -0.04 2.34 1.77 2pmbB1 LEU 267 H -0.18 0.56 -0.11 -0.55 8.37 8.08 2pmbB1 LEU 267 HA 0.15 0.05 0.47 -0.75 4.35 4.26 2pmbB1 LEU 267 HB2 0.02 0.03 0.06 -0.04 1.64 1.72 2pmbB1 LEU 267 HB3 -0.03 0.10 0.13 -0.04 1.64 1.81 2pmbB1 LEU 267 HG 0.01 -0.01 -0.29 -0.04 1.64 1.31 2pmbB1 LEU 267 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2pmbB1 LEU 267 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.69 2pmbB1 LEU 268 H 0.03 0.55 -0.28 -0.55 8.37 8.12 2pmbB1 LEU 268 HA 0.12 0.02 0.40 -0.75 4.35 4.13 2pmbB1 LEU 268 HB2 0.16 0.07 0.02 -0.04 1.64 1.85 2pmbB1 LEU 268 HB3 0.18 0.06 -0.07 -0.04 1.64 1.77 2pmbB1 LEU 268 HG 0.16 -0.02 -0.13 -0.04 1.64 1.61 2pmbB1 LEU 268 HD13 0.41 -0.03 -0.21 -0.04 0.93 1.06 2pmbB1 LEU 268 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 2pmbB1 TYR 269 H 0.19 0.56 -0.10 -0.55 8.29 8.38 2pmbB1 TYR 269 HA 0.26 -0.01 0.50 -0.75 4.56 4.55 2pmbB1 TYR 269 HB2 0.03 0.04 0.15 -0.04 3.06 3.24 2pmbB1 TYR 269 HB3 -0.02 0.17 0.18 -0.04 2.98 3.27 2pmbB1 TYR 269 HD2 0.21 0.01 -0.07 -0.04 7.15 7.26 2pmbB1 TYR 269 HE2 0.17 0.17 -0.11 -0.04 6.85 7.04 2pmbB1 ILE 270 H 0.25 0.57 -0.14 -0.55 8.25 8.38 2pmbB1 ILE 270 HA -0.01 0.02 0.12 -0.75 4.18 3.56 2pmbB1 ILE 270 HB 0.52 0.00 0.03 -0.04 1.89 2.41 2pmbB1 ILE 270 HG12 0.08 0.01 -0.08 -0.04 1.49 1.47 2pmbB1 ILE 270 HG13 0.05 0.02 -0.16 -0.04 1.21 1.09 2pmbB1 ILE 270 HG23 0.27 0.01 -0.01 -0.04 0.93 1.15 2pmbB1 ILE 270 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.85 2pmbB1 LEU 271 H 0.07 0.46 -0.19 -0.55 8.37 8.17 2pmbB1 LEU 271 HA -0.01 0.09 0.36 -0.75 4.35 4.03 2pmbB1 LEU 271 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 2pmbB1 LEU 271 HB3 0.08 -0.09 -0.05 -0.04 1.64 1.54 2pmbB1 LEU 271 HG 0.06 0.14 0.01 -0.04 1.64 1.81 2pmbB1 LEU 271 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 2pmbB1 LEU 271 HD23 0.21 0.01 -0.11 -0.04 0.89 0.96 2pmbB1 GLY 272 H 0.03 0.48 -0.20 -0.55 8.43 8.20 2pmbB1 GLY 272 HA2 0.07 -0.10 0.52 -0.51 4.01 3.99 2pmbB1 GLY 272 HA3 0.20 -0.00 0.29 -0.51 4.01 3.98 2pmbB1 ILE 273 H -0.52 0.50 -0.25 -0.55 8.25 7.43 2pmbB1 ILE 273 HA -0.58 -0.08 0.38 -0.75 4.18 3.14 2pmbB1 ILE 273 HB -0.33 0.23 0.07 -0.04 1.89 1.82 2pmbB1 ILE 273 HG12 -1.11 0.25 -0.06 -0.04 1.49 0.53 2pmbB1 ILE 273 HG13 -0.70 -0.03 -0.12 -0.04 1.21 0.33 2pmbB1 ILE 273 HG23 -0.24 0.02 0.00 -0.04 0.93 0.68 2pmbB1 ILE 273 HD13 -0.99 -0.04 -0.03 -0.04 0.88 -0.23 2pmbB1 HIS 276 HA -0.01 -0.14 0.34 -0.75 4.63 4.06 2pmbB1 HIS 276 HB2 -0.08 0.22 -0.47 -0.04 3.26 2.89 2pmbB1 HIS 276 HB3 -0.06 -0.03 0.38 -0.04 3.20 3.45 2pmbB1 HIS 276 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 2pmbB1 HIS 276 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 2pmbB1 PRO 277 HA 0.05 0.13 0.53 -0.51 4.44 4.64 2pmbB1 PRO 277 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2pmbB1 PRO 277 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2pmbB1 PRO 277 HG2 -0.10 -0.02 0.11 -0.04 2.03 1.98 2pmbB1 PRO 277 HG3 -0.05 0.06 0.11 -0.04 2.03 2.11 2pmbB1 PRO 277 HD2 -0.57 0.03 0.23 -0.04 3.68 3.33 2pmbB1 PRO 277 HD3 -0.24 0.18 0.23 -0.04 3.65 3.78 2pmbB1 GLU 278 H 0.47 0.11 -0.11 -0.55 8.60 8.53 2pmbB1 GLU 278 HA 0.10 0.07 0.62 -0.75 4.29 4.32 2pmbB1 GLU 278 HB2 0.07 0.01 0.05 -0.04 2.09 2.18 2pmbB1 GLU 278 HB3 0.02 0.09 0.10 -0.04 1.99 2.15 2pmbB1 GLU 278 HG2 0.09 0.01 0.06 -0.04 2.34 2.45 2pmbB1 GLU 278 HG3 0.22 -0.07 0.04 -0.04 2.34 2.49 2pmbB1 ASN 279 H 0.12 0.49 -0.52 -0.55 8.53 8.08 2pmbB1 ASN 279 HA 0.02 0.12 0.88 -0.75 4.76 5.03 2pmbB1 ASN 279 HB2 0.00 0.36 0.04 -0.04 2.88 3.23 2pmbB1 ASN 279 HB3 -0.04 -0.01 0.14 -0.04 2.79 2.85 2pmbB1 ASN 279 HD21 -0.17 0.27 0.20 -0.04 7.03 7.29 2pmbB1 ASN 279 HD22 -0.10 0.76 0.27 -0.04 7.74 8.63 2pmbB1 ALA 280 H 0.06 0.28 -0.23 -0.55 8.40 7.97 2pmbB1 ALA 280 HA 0.10 0.14 0.29 -0.75 4.34 4.12 2pmbB1 ALA 280 HB3 0.06 -0.03 0.10 -0.04 1.41 1.50 2pmbB1 ASP 281 H 0.05 0.07 -0.39 -0.55 8.40 7.58 2pmbB1 ASP 281 HA 0.00 0.12 0.62 -0.75 4.63 4.62 2pmbB1 ASP 281 HB2 0.14 -0.01 0.05 -0.04 2.71 2.85 2pmbB1 ASP 281 HB3 0.08 -0.08 -0.01 -0.04 2.70 2.65 2pmbB1 GLN 282 H -0.04 0.33 -0.35 -0.55 8.47 7.86 2pmbB1 GLN 282 HA -0.49 0.04 0.38 -0.75 4.36 3.54 2pmbB1 GLN 282 HB2 -0.05 0.19 0.16 -0.04 2.15 2.41 2pmbB1 GLN 282 HB3 -0.07 0.03 -0.01 -0.04 2.02 1.93 2pmbB1 GLN 282 HG2 0.02 -0.14 -0.01 -0.04 2.40 2.23 2pmbB1 GLN 282 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.39 2pmbB1 GLN 282 HE21 0.17 -0.10 -0.20 -0.04 6.97 6.80 2pmbB1 GLN 282 HE22 0.13 0.04 -0.18 -0.04 7.69 7.64 2pmbB1 PRO 283 HA -0.08 0.13 0.12 -0.51 4.44 4.10 2pmbB1 PRO 283 HB2 -0.05 -0.02 0.03 -0.04 2.28 2.20 2pmbB1 PRO 283 HB3 -0.09 -0.00 0.03 -0.04 2.02 1.91 2pmbB1 PRO 283 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 2pmbB1 PRO 283 HG3 -0.10 0.03 0.06 -0.04 2.03 1.98 2pmbB1 PRO 283 HD2 -0.23 0.11 0.13 -0.04 3.68 3.65 2pmbB1 PRO 283 HD3 -1.03 0.14 0.26 -0.04 3.65 2.98 2pmbB1 PRO 285 HA -0.01 -0.06 0.05 -0.51 4.44 3.91 2pmbB1 PRO 285 HB2 -0.03 -0.10 -0.07 -0.04 2.28 2.03 2pmbB1 PRO 285 HB3 -0.03 -0.02 0.17 -0.04 2.02 2.11 2pmbB1 PRO 285 HG2 -0.04 -0.13 0.09 -0.04 2.03 1.90 2pmbB1 PRO 285 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2pmbB1 PRO 285 HD2 -0.02 0.27 0.10 -0.04 3.68 3.99 2pmbB1 PRO 285 HD3 -0.02 0.04 -0.99 -0.04 3.65 2.64 2pmbB1 ILE 286 H 0.02 0.21 0.09 -0.55 8.25 8.02 2pmbB1 ILE 286 HA -0.05 0.30 0.97 -0.75 4.18 4.65 2pmbB1 ILE 286 HB 0.12 0.12 0.30 -0.04 1.89 2.40 2pmbB1 ILE 286 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 2pmbB1 ILE 286 HG13 0.02 -0.05 -0.40 -0.04 1.21 0.74 2pmbB1 ILE 286 HG23 0.04 -0.05 -0.12 -0.04 0.93 0.76 2pmbB1 ILE 286 HD13 0.08 0.04 -0.09 -0.04 0.88 0.87 2pmbB1 VAL 287 H -0.07 0.79 0.32 -0.55 8.24 8.73 2pmbB1 VAL 287 HA -0.01 0.20 1.10 -0.75 4.13 4.67 2pmbB1 VAL 287 HB -0.09 0.05 0.15 -0.04 2.12 2.19 2pmbB1 VAL 287 HG13 -0.08 -0.05 -0.22 -0.04 0.97 0.58 2pmbB1 VAL 287 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.73 2pmbB1 LEU 288 H -0.04 0.69 0.35 -0.55 8.37 8.82 2pmbB1 LEU 288 HA -0.08 0.30 0.96 -0.75 4.35 4.77 2pmbB1 LEU 288 HB2 -0.12 0.03 0.14 -0.04 1.64 1.66 2pmbB1 LEU 288 HB3 -0.48 -0.09 -0.02 -0.04 1.64 1.00 2pmbB1 LEU 288 HG 0.10 0.07 -0.02 -0.04 1.64 1.75 2pmbB1 LEU 288 HD13 -0.12 0.00 -0.19 -0.04 0.93 0.58 2pmbB1 LEU 288 HD23 0.06 -0.03 -0.12 -0.04 0.89 0.76 2pmbB1 THR 289 H -0.08 0.76 0.35 -0.55 8.28 8.76 2pmbB1 THR 289 HA -0.26 0.17 0.93 -0.75 4.39 4.48 2pmbB1 THR 289 HB -0.07 0.01 -0.31 -0.04 4.32 3.91 2pmbB1 THR 289 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.94 2pmbB1 GLY 290 H -0.10 0.34 0.30 -0.55 8.43 8.42 2pmbB1 GLY 290 HA2 -0.13 0.17 0.76 -0.51 4.01 4.30 2pmbB1 GLY 290 HA3 0.21 0.03 0.18 -0.51 4.01 3.93 2pmbB1 PRO 291 HA -0.37 0.11 0.66 -0.51 4.44 4.33 2pmbB1 PRO 291 HB2 -0.06 -0.14 0.04 -0.04 2.28 2.07 2pmbB1 PRO 291 HB3 -0.06 0.18 0.11 -0.04 2.02 2.21 2pmbB1 PRO 291 HG2 -0.10 -0.12 -0.01 -0.04 2.03 1.76 2pmbB1 PRO 291 HG3 -0.07 0.08 -0.11 -0.04 2.03 1.88 2pmbB1 PRO 291 HD2 -0.16 0.17 0.27 -0.04 3.68 3.92 2pmbB1 PRO 291 HD3 -0.36 0.25 0.19 -0.04 3.65 3.69 2pmbB1 LYS 292 H -0.03 0.22 0.17 -0.55 8.42 8.24 2pmbB1 LYS 292 HA 0.00 0.14 0.40 -0.75 4.32 4.11 2pmbB1 LYS 292 HB2 0.02 0.09 0.16 -0.04 1.87 2.10 2pmbB1 LYS 292 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2pmbB1 LYS 292 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 2pmbB1 LYS 292 HG3 0.02 -0.03 -0.11 -0.04 1.46 1.29 2pmbB1 LYS 292 HD2 0.02 -0.06 0.10 -0.04 1.69 1.71 2pmbB1 LYS 292 HD3 0.02 0.06 0.02 -0.04 1.68 1.74 2pmbB1 LYS 292 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2pmbB1 LYS 292 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2pmbB1 GLN 293 H -0.01 0.07 -0.25 -0.55 8.47 7.73 2pmbB1 GLN 293 HA 0.01 0.00 0.28 -0.75 4.36 3.89 2pmbB1 GLN 293 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2pmbB1 GLN 293 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 2pmbB1 GLN 293 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 2pmbB1 GLN 293 HG3 -0.03 0.05 -0.18 -0.04 2.39 2.18 2pmbB1 GLN 293 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 2pmbB1 GLN 293 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 2pmbB1 SER 294 H -0.00 0.43 -0.53 -0.55 8.46 7.81 2pmbB1 SER 294 HA 0.02 0.14 0.80 -0.75 4.49 4.69 2pmbB1 SER 294 HB2 -0.15 0.02 0.14 -0.04 3.95 3.92 2pmbB1 SER 294 HB3 -0.07 -0.07 0.06 -0.04 3.93 3.81 2pmbB1 GLU 295 H 0.08 0.45 -0.23 -0.55 8.60 8.35 2pmbB1 GLU 295 HA 0.21 0.08 0.37 -0.75 4.29 4.20 2pmbB1 GLU 295 HB2 0.06 0.19 0.18 -0.04 2.09 2.48 2pmbB1 GLU 295 HB3 0.06 -0.04 0.07 -0.04 1.99 2.04 2pmbB1 GLU 295 HG2 0.07 -0.02 -0.10 -0.04 2.34 2.25 2pmbB1 GLU 295 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 2pmbB1 ALA 296 H 0.07 0.18 -0.14 -0.55 8.40 7.96 2pmbB1 ALA 296 HA 0.06 0.08 0.46 -0.75 4.34 4.19 2pmbB1 ALA 296 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 2pmbB1 TYR 297 H 0.13 0.09 -0.28 -0.55 8.29 7.68 2pmbB1 TYR 297 HA -0.07 0.07 0.47 -0.75 4.56 4.28 2pmbB1 TYR 297 HB2 -0.11 0.01 0.10 -0.04 3.06 3.02 2pmbB1 TYR 297 HB3 -0.20 0.08 0.15 -0.04 2.98 2.97 2pmbB1 TYR 297 HD2 -0.66 0.04 -0.11 -0.04 7.15 6.38 2pmbB1 TYR 297 HE2 -0.39 0.12 -0.04 -0.04 6.85 6.50 2pmbB1 PHE 298 H 0.21 0.45 -0.22 -0.55 8.34 8.22 2pmbB1 PHE 298 HA -0.07 0.07 0.52 -0.75 4.62 4.39 2pmbB1 PHE 298 HB2 0.08 0.05 0.05 -0.04 3.15 3.30 2pmbB1 PHE 298 HB3 0.06 -0.00 -0.09 -0.04 3.06 2.98 2pmbB1 PHE 298 HD2 0.07 -0.01 -0.15 -0.04 7.28 7.15 2pmbB1 PHE 298 HE2 0.07 0.00 -0.27 -0.04 7.38 7.14 2pmbB1 PHE 298 HZ 0.10 0.19 -0.18 -0.04 7.32 7.39 2pmbB1 ARG 299 H 0.13 0.63 -0.02 -0.55 8.46 8.65 2pmbB1 ARG 299 HA 0.08 0.02 0.49 -0.75 4.34 4.18 2pmbB1 ARG 299 HB2 0.06 0.03 0.24 -0.04 1.90 2.19 2pmbB1 ARG 299 HB3 0.03 0.00 -0.05 -0.04 1.80 1.75 2pmbB1 ARG 299 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 2pmbB1 ARG 299 HG3 0.06 0.01 -0.00 -0.04 1.67 1.70 2pmbB1 ARG 299 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2pmbB1 ARG 299 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 2pmbB1 SER 300 H -0.03 0.51 -0.25 -0.55 8.46 8.14 2pmbB1 SER 300 HA -0.01 0.03 0.44 -0.75 4.49 4.20 2pmbB1 SER 300 HB2 -0.05 -0.03 0.07 -0.04 3.95 3.91 2pmbB1 SER 300 HB3 -0.15 0.11 0.16 -0.04 3.93 4.02 2pmbB1 LEU 301 H -0.23 0.54 -0.03 -0.55 8.37 8.11 2pmbB1 LEU 301 HA -0.05 0.02 0.48 -0.75 4.35 4.04 2pmbB1 LEU 301 HB2 -0.54 0.05 0.11 -0.04 1.64 1.22 2pmbB1 LEU 301 HB3 -0.14 0.03 0.10 -0.04 1.64 1.59 2pmbB1 LEU 301 HG -0.00 -0.01 -0.17 -0.04 1.64 1.42 2pmbB1 LEU 301 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 2pmbB1 LEU 301 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 2pmbB1 ASP 302 H 0.08 0.70 -0.14 -0.55 8.40 8.49 2pmbB1 ASP 302 HA 0.16 0.04 0.44 -0.75 4.63 4.52 2pmbB1 ASP 302 HB2 0.17 0.08 0.09 -0.04 2.71 3.01 2pmbB1 ASP 302 HB3 0.11 0.06 0.10 -0.04 2.70 2.93 2pmbB1 LYS 303 H 0.07 0.45 -0.27 -0.55 8.42 8.11 2pmbB1 LYS 303 HA 0.05 -0.01 0.51 -0.75 4.32 4.12 2pmbB1 LYS 303 HB2 0.04 0.14 0.16 -0.04 1.87 2.17 2pmbB1 LYS 303 HB3 0.06 0.11 0.11 -0.04 1.79 2.02 2pmbB1 LYS 303 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.38 2pmbB1 LYS 303 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 2pmbB1 LYS 303 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2pmbB1 LYS 303 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 2pmbB1 LYS 303 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2pmbB1 LYS 303 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.91 2pmbB1 PHE 304 H 0.17 0.60 -0.04 -0.55 8.34 8.51 2pmbB1 PHE 304 HA -0.00 -0.01 0.42 -0.75 4.62 4.28 2pmbB1 PHE 304 HB2 -0.04 0.01 0.12 -0.04 3.15 3.20 2pmbB1 PHE 304 HB3 -0.03 0.11 0.14 -0.04 3.06 3.24 2pmbB1 PHE 304 HD2 0.01 0.03 -0.06 -0.04 7.28 7.21 2pmbB1 PHE 304 HE2 0.10 0.01 -0.06 -0.04 7.38 7.38 2pmbB1 PHE 304 HZ 0.09 0.02 -0.08 -0.04 7.32 7.31 2pmbB1 ILE 305 H 0.13 0.46 -0.35 -0.55 8.25 7.95 2pmbB1 ILE 305 HA -0.03 0.04 0.36 -0.75 4.18 3.79 2pmbB1 ILE 305 HB 0.14 0.08 0.10 -0.04 1.89 2.17 2pmbB1 ILE 305 HG12 0.15 0.17 -0.02 -0.04 1.49 1.75 2pmbB1 ILE 305 HG13 -0.02 -0.00 -0.11 -0.04 1.21 1.04 2pmbB1 ILE 305 HG23 0.16 0.00 -0.20 -0.04 0.93 0.85 2pmbB1 ILE 305 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 2pmbB1 THR 306 H 0.06 0.55 -0.06 -0.55 8.28 8.28 2pmbB1 THR 306 HA 0.04 0.19 0.40 -0.75 4.39 4.25 2pmbB1 THR 306 HB 0.02 -0.15 -0.08 -0.04 4.32 4.07 2pmbB1 THR 306 HG23 0.08 0.03 -0.01 -0.04 1.22 1.28 2pmbB1 ASP 307 H -0.05 0.52 -0.27 -0.55 8.40 8.06 2pmbB1 ASP 307 HA -0.04 0.02 0.60 -0.75 4.63 4.45 2pmbB1 ASP 307 HB2 -0.10 0.13 0.10 -0.04 2.71 2.80 2pmbB1 ASP 307 HB3 -0.07 -0.05 -0.07 -0.04 2.70 2.47 2pmbB1 THR 308 H -0.24 0.43 -0.11 -0.55 8.28 7.81 2pmbB1 THR 308 HA -0.15 0.03 0.49 -0.75 4.39 4.01 2pmbB1 THR 308 HB -0.21 -0.05 -0.02 -0.04 4.32 3.99 2pmbB1 THR 308 HG23 -0.66 -0.00 0.02 -0.04 1.22 0.54 2pmbB1 LEU 309 H -0.07 0.63 0.06 -0.55 8.37 8.44 2pmbB1 LEU 309 HA -0.01 0.12 0.58 -0.75 4.35 4.28 2pmbB1 LEU 309 HB2 0.04 0.13 0.06 -0.04 1.64 1.83 2pmbB1 LEU 309 HB3 0.04 -0.05 0.05 -0.04 1.64 1.63 2pmbB1 LEU 309 HG -0.02 -0.01 0.00 -0.04 1.64 1.58 2pmbB1 LEU 309 HD13 0.07 0.01 -0.08 -0.04 0.93 0.89 2pmbB1 LEU 309 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 2pmbB1 GLY 310 H -0.01 0.17 -0.20 -0.55 8.43 7.84 2pmbB1 GLY 310 HA2 -0.00 0.13 0.35 -0.51 4.01 3.98 2pmbB1 GLY 310 HA3 0.01 0.11 0.83 -0.51 4.01 4.45 2pmbB1 GLU 311 H 0.00 0.16 0.19 -0.55 8.60 8.40 2pmbB1 GLU 311 HA -0.00 0.00 0.59 -0.75 4.29 4.12 2pmbB1 GLU 311 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 2pmbB1 GLU 311 HB3 -0.01 0.00 0.18 -0.04 1.99 2.13 2pmbB1 GLU 311 HG2 -0.03 0.02 -0.18 -0.04 2.34 2.10 2pmbB1 GLU 311 HG3 -0.02 -0.00 -0.00 -0.04 2.34 2.27 2pmbB1 ALA 312 H 0.01 0.11 -0.16 -0.55 8.40 7.82 2pmbB1 ALA 312 HA -0.01 0.08 0.44 -0.75 4.34 4.09 2pmbB1 ALA 312 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2pmbB1 ALA 313 H 0.07 0.28 -0.54 -0.55 8.40 7.65 2pmbB1 ALA 313 HA 0.25 0.19 0.49 -0.75 4.34 4.52 2pmbB1 ALA 313 HB3 0.16 0.03 -0.08 -0.04 1.41 1.48 2pmbB1 ARG 314 H -0.02 0.38 -0.34 -0.55 8.46 7.92 2pmbB1 ARG 314 HA -0.59 0.08 0.12 -0.75 4.34 3.20 2pmbB1 ARG 314 HB2 -0.08 -0.04 0.13 -0.04 1.90 1.87 2pmbB1 ARG 314 HB3 -0.16 0.02 0.02 -0.04 1.80 1.64 2pmbB1 ARG 314 HG2 -0.51 0.08 0.10 -0.04 1.67 1.30 2pmbB1 ARG 314 HG3 -0.11 -0.04 0.01 -0.04 1.67 1.49 2pmbB1 ARG 314 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 2pmbB1 ARG 314 HD3 -0.15 0.02 0.01 -0.04 3.22 3.07 2pmbB1 LYS 315 H -0.18 0.17 -0.27 -0.55 8.42 7.59 2pmbB1 LYS 315 HA -0.22 0.09 0.60 -0.75 4.32 4.03 2pmbB1 LYS 315 HB2 -0.22 -0.02 0.12 -0.04 1.87 1.71 2pmbB1 LYS 315 HB3 -0.19 -0.11 0.07 -0.04 1.79 1.52 2pmbB1 LYS 315 HG2 -0.66 0.16 -0.05 -0.04 1.46 0.87 2pmbB1 LYS 315 HG3 -0.73 0.09 -0.22 -0.04 1.46 0.56 2pmbB1 LYS 315 HD2 -0.20 0.04 -0.02 -0.04 1.69 1.46 2pmbB1 LYS 315 HD3 -0.16 -0.10 0.01 -0.04 1.68 1.39 2pmbB1 LYS 315 HE2 -0.09 -0.08 0.07 -0.04 2.99 2.84 2pmbB1 LYS 315 HE3 -0.03 0.15 0.04 -0.04 2.99 3.10 2pmbB1 HIS 316 H -0.10 0.24 -0.44 -0.55 8.41 7.57 2pmbB1 HIS 316 HA -0.01 0.18 0.61 -0.75 4.63 4.65 2pmbB1 HIS 316 HB2 0.12 0.08 0.02 -0.04 3.26 3.44 2pmbB1 HIS 316 HB3 0.05 0.02 0.06 -0.04 3.20 3.30 2pmbB1 HIS 316 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 2pmbB1 HIS 316 HE1 -0.00 -0.03 -0.10 -0.04 7.75 7.57 2pmbB1 TYR 317 H -0.24 0.24 -0.12 -0.55 8.29 7.61 2pmbB1 TYR 317 HA 0.00 0.26 0.64 -0.75 4.56 4.71 2pmbB1 TYR 317 HB2 0.01 -0.00 0.03 -0.04 3.06 3.05 2pmbB1 TYR 317 HB3 0.05 0.06 -0.12 -0.04 2.98 2.93 2pmbB1 TYR 317 HD2 0.04 0.03 -0.30 -0.04 7.15 6.88 2pmbB1 TYR 317 HE2 0.05 -0.06 -0.21 -0.04 6.85 6.58 2pmbB1 SER 318 H 0.09 0.54 0.36 -0.55 8.46 8.90 2pmbB1 SER 318 HA -0.03 0.13 0.54 -0.75 4.49 4.38 2pmbB1 SER 318 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.90 2pmbB1 SER 318 HB3 -0.05 0.07 0.06 -0.04 3.93 3.98 2pmbB1 ILE 319 H 0.00 0.16 0.14 -0.55 8.25 7.99 2pmbB1 ILE 319 HA -0.15 0.36 1.02 -0.75 4.18 4.65 2pmbB1 ILE 319 HB -0.03 -0.05 0.10 -0.04 1.89 1.88 2pmbB1 ILE 319 HG12 -0.12 0.02 -0.08 -0.04 1.49 1.27 2pmbB1 ILE 319 HG13 0.17 -0.01 -0.32 -0.04 1.21 1.00 2pmbB1 ILE 319 HG23 -0.31 -0.02 -0.21 -0.04 0.93 0.34 2pmbB1 ILE 319 HD13 0.16 -0.01 -0.08 -0.04 0.88 0.92 2pmbB1 ALA 320 H -0.17 0.85 0.27 -0.55 8.40 8.81 2pmbB1 ALA 320 HA -0.04 0.12 0.88 -0.75 4.34 4.54 2pmbB1 ALA 320 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.32 2pmbB1 ILE 321 H -0.02 0.21 0.05 -0.55 8.25 7.93 2pmbB1 ILE 321 HA -0.05 0.15 0.72 -0.75 4.18 4.25 2pmbB1 ILE 321 HB 0.00 0.01 0.08 -0.04 1.89 1.94 2pmbB1 ILE 321 HG12 -0.04 0.04 -0.16 -0.04 1.49 1.29 2pmbB1 ILE 321 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.12 2pmbB1 ILE 321 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 2pmbB1 ILE 321 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 2pmbB1 ASP 322 H -0.05 0.70 0.25 -0.55 8.40 8.76 2pmbB1 ASP 322 HA 0.22 -0.02 0.35 -0.75 4.63 4.42 2pmbB1 ASP 322 HB2 0.02 -0.10 -0.15 -0.04 2.71 2.44 2pmbB1 ASP 322 HB3 0.05 0.15 0.01 -0.04 2.70 2.87 2pmbB1 ASN 323 H 0.25 0.17 -0.41 -0.55 8.53 7.99 2pmbB1 ASN 323 HA 0.08 0.15 0.63 -0.75 4.76 4.86 2pmbB1 ASN 323 HB2 0.05 0.18 -0.21 -0.04 2.88 2.86 2pmbB1 ASN 323 HB3 0.05 -0.04 0.05 -0.04 2.79 2.81 2pmbB1 ASN 323 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 2pmbB1 ASN 323 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 2pmbB1 PRO 324 HA -0.12 0.12 0.40 -0.51 4.44 4.33 2pmbB1 PRO 324 HB2 -0.12 0.09 -0.13 -0.04 2.28 2.08 2pmbB1 PRO 324 HB3 -0.29 0.07 -0.24 -0.04 2.02 1.51 2pmbB1 PRO 324 HG2 -0.18 0.07 -0.02 -0.04 2.03 1.86 2pmbB1 PRO 324 HG3 -0.71 0.03 -0.03 -0.04 2.03 1.28 2pmbB1 PRO 324 HD2 -0.01 0.12 0.08 -0.04 3.68 3.83 2pmbB1 PRO 324 HD3 0.11 0.08 -0.17 -0.04 3.65 3.63 2pmbB1 ALA 325 H -0.02 0.09 -0.19 -0.55 8.40 7.74 2pmbB1 ALA 325 HA -0.03 0.17 0.35 -0.75 4.34 4.07 2pmbB1 ALA 325 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2pmbB1 GLU 326 H -0.00 0.06 -0.31 -0.55 8.60 7.80 2pmbB1 GLU 326 HA -0.01 0.09 0.36 -0.75 4.29 3.97 2pmbB1 GLU 326 HB2 0.00 -0.06 0.04 -0.04 2.09 2.03 2pmbB1 GLU 326 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2pmbB1 GLU 326 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2pmbB1 GLU 326 HG3 -0.01 0.05 -0.16 -0.04 2.34 2.18 2pmbB1 ALA 327 H -0.00 0.29 -0.19 -0.55 8.40 7.96 2pmbB1 ALA 327 HA -0.03 0.04 0.40 -0.75 4.34 3.99 2pmbB1 ALA 327 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2pmbB1 ALA 328 H -0.04 0.26 -0.30 -0.55 8.40 7.78 2pmbB1 ALA 328 HA -0.05 0.12 0.44 -0.75 4.34 4.09 2pmbB1 ALA 328 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 2pmbB1 ARG 329 H -0.03 0.32 -0.16 -0.55 8.46 8.04 2pmbB1 ARG 329 HA -0.03 0.06 0.47 -0.75 4.34 4.09 2pmbB1 ARG 329 HB2 -0.02 0.14 0.14 -0.04 1.90 2.11 2pmbB1 ARG 329 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.73 2pmbB1 ARG 329 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.56 2pmbB1 ARG 329 HG3 -0.03 0.02 0.01 -0.04 1.67 1.63 2pmbB1 ARG 329 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2pmbB1 ARG 329 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 2pmbB1 ILE 330 H -0.03 0.54 -0.13 -0.55 8.25 8.07 2pmbB1 ILE 330 HA -0.03 -0.05 0.29 -0.75 4.18 3.64 2pmbB1 ILE 330 HB -0.04 0.17 0.06 -0.04 1.89 2.04 2pmbB1 ILE 330 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 2pmbB1 ILE 330 HG13 -0.03 -0.01 0.01 -0.04 1.21 1.15 2pmbB1 ILE 330 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2pmbB1 ILE 330 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.65 2pmbB1 SER 332 HA -0.04 -0.02 0.32 -0.75 4.49 4.00 2pmbB1 SER 332 HB2 -0.05 0.04 0.13 -0.04 3.95 4.04 2pmbB1 SER 332 HB3 -0.04 -0.04 0.19 -0.04 3.93 4.00 2pmbB1 ASN 333 H -0.03 0.76 -0.28 -0.55 8.53 8.44 2pmbB1 ASN 333 HA -0.03 -0.05 0.42 -0.75 4.76 4.34 2pmbB1 ASN 333 HB2 -0.03 0.13 0.04 -0.04 2.88 2.98 2pmbB1 ASN 333 HB3 -0.02 -0.14 0.05 -0.04 2.79 2.64 2pmbB1 ASN 333 HD21 -0.02 -0.13 -0.07 -0.04 7.03 6.77 2pmbB1 ASN 333 HD22 -0.02 -0.03 -0.14 -0.04 7.74 7.50 2pmbB1 ALA 334 H -0.03 0.41 -0.03 -0.55 8.40 8.19 2pmbB1 ALA 334 HA -0.02 0.01 0.58 -0.75 4.34 4.16 2pmbB1 ALA 334 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 2pmbB1 PRO 336 HA -0.05 -0.09 0.38 -0.51 4.44 4.17 2pmbB1 PRO 336 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.17 2pmbB1 PRO 336 HB3 -0.02 -0.08 0.08 -0.04 2.02 1.96 2pmbB1 PRO 336 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 2pmbB1 PRO 336 HG3 -0.04 -0.02 0.11 -0.04 2.03 2.04 2pmbB1 PRO 336 HD2 -0.03 0.21 -0.05 -0.04 3.68 3.76 2pmbB1 PRO 336 HD3 -0.05 0.24 0.19 -0.04 3.65 3.99 2pmbB1 LEU 337 H -0.02 0.35 -0.88 -0.55 8.37 7.28 2pmbB1 LEU 337 HA 0.02 -0.03 0.64 -0.75 4.35 4.23 2pmbB1 LEU 337 HB2 -0.01 0.30 0.21 -0.04 1.64 2.10 2pmbB1 LEU 337 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 2pmbB1 LEU 337 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 2pmbB1 LEU 337 HD13 -0.02 0.03 0.06 -0.04 0.93 0.96 2pmbB1 LEU 337 HD23 0.00 -0.03 0.04 -0.04 0.89 0.87 2pmbB1 VAL 338 H -0.01 0.58 0.29 -0.55 8.24 8.55 2pmbB1 VAL 338 HA 0.06 0.07 0.53 -0.75 4.13 4.04 2pmbB1 VAL 338 HB -0.04 -0.05 0.04 -0.04 2.12 2.02 2pmbB1 VAL 338 HG13 0.11 -0.00 -0.01 -0.04 0.97 1.02 2pmbB1 VAL 338 HG23 0.02 0.11 0.08 -0.04 0.95 1.12 2pmbB1 ARG 339 H -0.04 0.12 -0.20 -0.55 8.46 7.78 2pmbB1 ARG 339 HA 0.02 0.07 0.42 -0.75 4.34 4.09 2pmbB1 ARG 339 HB2 -0.12 0.03 0.14 -0.04 1.90 1.91 2pmbB1 ARG 339 HB3 -0.02 0.04 0.07 -0.04 1.80 1.84 2pmbB1 ARG 339 HG2 -0.66 -0.02 0.10 -0.04 1.67 1.05 2pmbB1 ARG 339 HG3 -0.42 0.07 0.09 -0.04 1.67 1.36 2pmbB1 ARG 339 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2pmbB1 ARG 339 HD3 -0.10 -0.03 0.02 -0.04 3.22 3.07 2pmbB1 GLN 340 H 0.05 0.57 -0.09 -0.55 8.47 8.45 2pmbB1 GLN 340 HA 0.08 -0.03 0.45 -0.75 4.36 4.11 2pmbB1 GLN 340 HB2 0.04 0.08 0.18 -0.04 2.15 2.40 2pmbB1 GLN 340 HB3 0.06 0.11 0.15 -0.04 2.02 2.31 2pmbB1 GLN 340 HG2 0.03 -0.03 0.02 -0.04 2.40 2.39 2pmbB1 GLN 340 HG3 0.05 -0.01 -0.07 -0.04 2.39 2.32 2pmbB1 GLN 340 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 2pmbB1 GLN 340 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 2pmbB1 HIS 341 H 0.17 0.51 -0.22 -0.55 8.41 8.33 2pmbB1 HIS 341 HA 0.04 -0.04 0.52 -0.75 4.63 4.40 2pmbB1 HIS 341 HB2 0.03 0.06 0.19 -0.04 3.26 3.50 2pmbB1 HIS 341 HB3 0.05 0.16 0.20 -0.04 3.20 3.56 2pmbB1 HIS 341 HD2 0.03 -0.06 0.02 -0.04 6.97 6.91 2pmbB1 HIS 341 HE1 0.03 -0.03 -0.13 -0.04 7.75 7.58 2pmbB1 ARG 342 H 0.18 0.55 -0.10 -0.55 8.46 8.54 2pmbB1 ARG 342 HA 0.03 0.01 0.49 -0.75 4.34 4.11 2pmbB1 ARG 342 HB2 0.32 0.02 0.02 -0.04 1.90 2.22 2pmbB1 ARG 342 HB3 0.13 0.04 -0.28 -0.04 1.80 1.65 2pmbB1 ARG 342 HG2 0.23 0.20 0.07 -0.04 1.67 2.13 2pmbB1 ARG 342 HG3 0.31 0.00 -0.01 -0.04 1.67 1.92 2pmbB1 ARG 342 HD2 0.19 0.26 -0.05 -0.04 3.22 3.57 2pmbB1 ARG 342 HD3 0.17 -0.16 -0.05 -0.04 3.22 3.14 2pmbB1 LYS 343 H 0.11 0.46 -0.13 -0.55 8.42 8.30 2pmbB1 LYS 343 HA -0.04 0.03 0.58 -0.75 4.32 4.14 2pmbB1 LYS 343 HB2 0.05 0.18 0.20 -0.04 1.87 2.26 2pmbB1 LYS 343 HB3 0.02 -0.09 0.02 -0.04 1.79 1.70 2pmbB1 LYS 343 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2pmbB1 LYS 343 HG3 0.17 0.13 0.03 -0.04 1.46 1.75 2pmbB1 LYS 343 HD2 0.02 -0.05 0.02 -0.04 1.69 1.65 2pmbB1 LYS 343 HD3 0.07 -0.03 0.01 -0.04 1.68 1.69 2pmbB1 LYS 343 HE2 0.06 0.03 0.01 -0.04 2.99 3.04 2pmbB1 LYS 343 HE3 0.05 -0.07 -0.00 -0.04 2.99 2.93 2pmbB1 ASP 344 H -0.03 0.54 -0.08 -0.55 8.40 8.28 2pmbB1 ASP 344 HA -0.03 -0.02 0.47 -0.75 4.63 4.30 2pmbB1 ASP 344 HB2 -0.09 0.12 0.20 -0.04 2.71 2.90 2pmbB1 ASP 344 HB3 -0.05 -0.07 0.05 -0.04 2.70 2.58 2pmbB1 LYS 345 H -0.16 0.43 -0.26 -0.55 8.42 7.87 2pmbB1 LYS 345 HA -0.08 0.12 0.81 -0.75 4.32 4.41 2pmbB1 LYS 345 HB2 -0.12 0.03 0.07 -0.04 1.87 1.80 2pmbB1 LYS 345 HB3 -0.06 -0.07 0.13 -0.04 1.79 1.75 2pmbB1 LYS 345 HG2 -0.47 0.01 -0.07 -0.04 1.46 0.88 2pmbB1 LYS 345 HG3 -0.49 0.01 -0.03 -0.04 1.46 0.91 2pmbB1 LYS 345 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 2pmbB1 LYS 345 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 2pmbB1 LYS 345 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2pmbB1 LYS 345 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 2pmbB1 GLU 346 H -0.05 0.32 -0.53 -0.55 8.60 7.80 2pmbB1 GLU 346 HA -0.05 0.06 0.34 -0.75 4.29 3.88 2pmbB1 GLU 346 HB2 -0.04 0.04 -0.17 -0.04 2.09 1.88 2pmbB1 GLU 346 HB3 -0.04 -0.08 0.26 -0.04 1.99 2.08 2pmbB1 GLU 346 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 2pmbB1 GLU 346 HG3 -0.04 0.14 0.03 -0.04 2.34 2.44 2pmbB1 ASP 347 H -0.02 0.68 -0.02 -0.55 8.40 8.49 2pmbB1 ASP 347 HA 0.08 0.08 0.72 -0.75 4.63 4.76 2pmbB1 ASP 347 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 2pmbB1 ASP 347 HB3 0.10 0.10 -0.01 -0.04 2.70 2.85 2pmbB1 ALA 348 H 0.29 0.10 0.19 -0.55 8.40 8.44 2pmbB1 ALA 348 HA 0.04 0.03 0.60 -0.75 4.34 4.26 2pmbB1 ALA 348 HB3 0.31 0.05 0.13 -0.04 1.41 1.85 2pmbB1 TYR 349 H 0.03 0.09 0.14 -0.55 8.29 8.00 2pmbB1 TYR 349 HA 0.10 0.13 0.60 -0.75 4.56 4.64 2pmbB1 TYR 349 HB2 0.08 -0.05 0.16 -0.04 3.06 3.21 2pmbB1 TYR 349 HB3 0.04 0.09 0.00 -0.04 2.98 3.07 2pmbB1 TYR 349 HD2 0.03 0.09 -0.04 -0.04 7.15 7.19 2pmbB1 TYR 349 HE2 0.01 0.06 0.03 -0.04 6.85 6.91 2pmbB1 SER 350 H 0.27 -0.03 -0.07 -0.55 8.46 8.09 2pmbB1 SER 350 HA 0.28 0.16 0.19 -0.75 4.49 4.37 2pmbB1 SER 350 HB2 0.21 -0.10 -0.02 -0.04 3.95 3.99 2pmbB1 SER 350 HB3 0.18 0.01 -0.05 -0.04 3.93 4.03 2pmbB1 PHE 351 H 0.27 0.02 -0.56 -0.55 8.34 7.51 2pmbB1 PHE 351 HA -0.07 0.39 0.77 -0.75 4.62 4.96 2pmbB1 PHE 351 HB2 0.06 0.01 -0.36 -0.04 3.15 2.81 2pmbB1 PHE 351 HB3 -0.04 -0.15 0.00 -0.04 3.06 2.83 2pmbB1 PHE 351 HD2 -1.12 0.00 -0.14 -0.04 7.28 5.98 2pmbB1 PHE 351 HE2 -1.09 -0.01 -0.15 -0.04 7.38 6.10 2pmbB1 PHE 351 HZ -0.30 -0.02 -0.09 -0.04 7.32 6.87 2pmbB1 ASN 352 H -0.48 0.83 0.11 -0.55 8.53 8.45 2pmbB1 ASN 352 HA 0.01 0.03 0.48 -0.75 4.76 4.52 2pmbB1 ASN 352 HB2 -0.10 0.29 0.13 -0.04 2.88 3.16 2pmbB1 ASN 352 HB3 -0.23 0.01 0.27 -0.04 2.79 2.80 2pmbB1 ASN 352 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 2pmbB1 ASN 352 HD22 -0.02 0.29 0.02 -0.04 7.74 7.98 2pmbB1 TRP 353 H 0.20 0.36 0.21 -0.55 7.97 8.19 2pmbB1 TRP 353 HA 0.02 0.08 0.41 -0.75 4.62 4.38 2pmbB1 TRP 353 HB2 0.03 -0.02 0.14 -0.04 3.23 3.34 2pmbB1 TRP 353 HB3 0.02 -0.03 0.01 -0.04 3.23 3.20 2pmbB1 TRP 353 HD1 0.11 -0.04 0.14 -0.04 7.22 7.38 2pmbB1 TRP 353 HE1 -0.18 -0.02 -0.01 -0.04 10.20 9.95 2pmbB1 TRP 353 HE3 0.07 0.01 0.01 -0.04 7.59 7.64 2pmbB1 TRP 353 HZ2 -2.14 -0.00 -0.04 -0.04 7.44 5.22 2pmbB1 TRP 353 HZ3 0.03 -0.06 -0.11 -0.04 7.13 6.95 2pmbB1 TRP 353 HH2 -0.33 -0.03 -0.07 -0.04 7.19 6.72 2pmbB1 SER 354 H 0.15 0.07 -0.26 -0.55 8.46 7.87 2pmbB1 SER 354 HA 0.11 0.06 0.21 -0.75 4.49 4.11 2pmbB1 SER 354 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 2pmbB1 SER 354 HB3 0.09 -0.02 0.04 -0.04 3.93 4.00 2pmbB1 LEU 355 H 0.02 0.16 -0.36 -0.55 8.37 7.64 2pmbB1 LEU 355 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 2pmbB1 LEU 355 HB2 -0.05 0.02 0.04 -0.04 1.64 1.61 2pmbB1 LEU 355 HB3 -0.08 0.06 -0.02 -0.04 1.64 1.56 2pmbB1 LEU 355 HG -0.10 -0.00 -0.34 -0.04 1.64 1.16 2pmbB1 LEU 355 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2pmbB1 LEU 355 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.64 2pmbB1 LYS 356 H -0.10 0.14 0.11 -0.55 8.42 8.02 2pmbB1 LYS 356 HA -0.09 0.07 0.46 -0.75 4.32 4.00 2pmbB1 LYS 356 HB2 -0.18 0.07 0.03 -0.04 1.87 1.76 2pmbB1 LYS 356 HB3 -0.40 0.01 0.10 -0.04 1.79 1.45 2pmbB1 LYS 356 HG2 -0.96 -0.11 -0.06 -0.04 1.46 0.29 2pmbB1 LYS 356 HG3 -0.42 -0.04 -0.32 -0.04 1.46 0.64 2pmbB1 LYS 356 HD2 -0.09 0.09 -0.04 -0.04 1.69 1.61 2pmbB1 LYS 356 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 2pmbB1 LYS 356 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.79 2pmbB1 LYS 356 HE3 -0.03 -0.00 -0.12 -0.04 2.99 2.80 2pmbB1 ILE 357 H -0.05 0.24 0.11 -0.55 8.25 7.99 2pmbB1 ILE 357 HA -0.14 0.19 0.85 -0.75 4.18 4.32 2pmbB1 ILE 357 HB 0.02 -0.04 0.06 -0.04 1.89 1.90 2pmbB1 ILE 357 HG12 -0.15 0.06 -0.19 -0.04 1.49 1.17 2pmbB1 ILE 357 HG13 -0.08 0.06 -0.52 -0.04 1.21 0.64 2pmbB1 ILE 357 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 2pmbB1 ILE 357 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 2pmbB1 GLU 358 H 0.08 0.23 0.01 -0.55 8.60 8.37 2pmbB1 GLU 358 HA 0.10 0.12 0.50 -0.75 4.29 4.25 2pmbB1 GLU 358 HB2 0.35 0.04 0.06 -0.04 2.09 2.51 2pmbB1 GLU 358 HB3 0.17 -0.08 0.06 -0.04 1.99 2.10 2pmbB1 GLU 358 HG2 0.14 0.06 -0.06 -0.04 2.34 2.44 2pmbB1 GLU 358 HG3 0.33 0.04 -0.01 -0.04 2.34 2.66 2pmbB1 PRO 359 HA 0.10 0.10 0.37 -0.51 4.44 4.51 2pmbB1 PRO 359 HB2 0.06 0.06 -0.03 -0.04 2.28 2.33 2pmbB1 PRO 359 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 2pmbB1 PRO 359 HG2 0.06 0.02 0.08 -0.04 2.03 2.15 2pmbB1 PRO 359 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 2pmbB1 PRO 359 HD2 0.09 0.09 0.24 -0.04 3.68 4.06 2pmbB1 PRO 359 HD3 0.08 0.19 0.22 -0.04 3.65 4.09 2pmbB1 GLU 360 H 0.05 0.09 -0.30 -0.55 8.60 7.90 2pmbB1 GLU 360 HA -0.05 0.09 0.52 -0.75 4.29 4.11 2pmbB1 GLU 360 HB2 -0.30 0.08 -0.01 -0.04 2.09 1.83 2pmbB1 GLU 360 HB3 -0.09 -0.03 0.06 -0.04 1.99 1.89 2pmbB1 GLU 360 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.16 2pmbB1 GLU 360 HG3 -0.27 0.10 -0.11 -0.04 2.34 2.03 2pmbB1 PHE 361 H 0.21 0.47 -0.25 -0.55 8.34 8.22 2pmbB1 PHE 361 HA 0.10 0.16 0.69 -0.75 4.62 4.81 2pmbB1 PHE 361 HB2 -0.02 0.11 -0.00 -0.04 3.15 3.21 2pmbB1 PHE 361 HB3 -0.05 0.02 -0.01 -0.04 3.06 2.98 2pmbB1 PHE 361 HD2 -0.08 -0.06 -0.02 -0.04 7.28 7.07 2pmbB1 PHE 361 HE2 -0.04 0.01 -0.11 -0.04 7.38 7.20 2pmbB1 PHE 361 HZ -0.04 0.02 -0.01 -0.04 7.32 7.26 2pmbB1 GLN 362 H 0.17 0.04 -0.30 -0.55 8.47 7.84 2pmbB1 GLN 362 HA 0.19 0.15 0.58 -0.75 4.36 4.53 2pmbB1 GLN 362 HB2 0.12 -0.08 0.05 -0.04 2.15 2.20 2pmbB1 GLN 362 HB3 0.12 -0.04 -0.11 -0.04 2.02 1.95 2pmbB1 GLN 362 HG2 0.15 0.03 -0.11 -0.04 2.40 2.43 2pmbB1 GLN 362 HG3 0.16 0.05 -0.26 -0.04 2.39 2.29 2pmbB1 GLN 362 HE21 0.11 0.18 0.11 -0.04 6.97 7.33 2pmbB1 GLN 362 HE22 0.12 -0.00 -0.07 -0.04 7.69 7.70 2pmbB1 LEU 363 H 0.09 0.39 -0.08 -0.55 8.37 8.22 2pmbB1 LEU 363 HA 0.08 0.03 0.24 -0.75 4.35 3.94 2pmbB1 LEU 363 HB2 0.06 -0.04 0.06 -0.04 1.64 1.68 2pmbB1 LEU 363 HB3 0.05 0.02 0.10 -0.04 1.64 1.78 2pmbB1 LEU 363 HG 0.08 0.12 -0.30 -0.04 1.64 1.49 2pmbB1 LEU 363 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2pmbB1 LEU 363 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.81 2pmbB1 PRO 364 HA 0.09 -0.05 0.35 -0.51 4.44 4.33 2pmbB1 PRO 364 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 2pmbB1 PRO 364 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 2pmbB1 PRO 364 HG2 0.05 0.02 0.05 -0.04 2.03 2.11 2pmbB1 PRO 364 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2pmbB1 PRO 364 HD2 0.06 0.03 0.15 -0.04 3.68 3.88 2pmbB1 PRO 364 HD3 0.08 0.22 0.20 -0.04 3.65 4.11 2pmbB1 PHE 365 H 0.19 0.11 0.18 -0.55 8.34 8.27 2pmbB1 PHE 365 HA -0.02 0.14 0.80 -0.75 4.62 4.79 2pmbB1 PHE 365 HB2 -0.01 0.15 0.06 -0.04 3.15 3.30 2pmbB1 PHE 365 HB3 -0.01 -0.07 0.11 -0.04 3.06 3.05 2pmbB1 PHE 365 HD2 -0.04 -0.02 -0.06 -0.04 7.28 7.12 2pmbB1 PHE 365 HE2 -0.10 0.04 -0.05 -0.04 7.38 7.23 2pmbB1 PHE 365 HZ -0.14 0.09 -0.08 -0.04 7.32 7.16 2pmbB1 GLU 366 H -0.44 0.21 0.04 -0.55 8.60 7.87 2pmbB1 GLU 366 HA -0.23 0.00 0.86 -0.75 4.29 4.17 2pmbB1 GLU 366 HB2 -0.14 0.00 -0.01 -0.04 2.09 1.90 2pmbB1 GLU 366 HB3 -0.20 0.00 0.05 -0.04 1.99 1.80 2pmbB1 GLU 366 HG2 -0.08 0.04 0.01 -0.04 2.34 2.26 2pmbB1 GLU 366 HG3 -0.06 0.00 -0.06 -0.04 2.34 2.18 2pmbB1 PRO 367 HA -0.64 0.13 0.58 -0.51 4.44 4.00 2pmbB1 PRO 367 HB2 -0.14 -0.00 0.14 -0.04 2.28 2.24 2pmbB1 PRO 367 HB3 -0.25 0.08 0.09 -0.04 2.02 1.90 2pmbB1 PRO 367 HG2 0.04 0.03 -0.05 -0.04 2.03 2.00 2pmbB1 PRO 367 HG3 0.10 0.08 -0.13 -0.04 2.03 2.04 2pmbB1 PRO 367 HD2 -0.11 0.06 0.14 -0.04 3.68 3.72 2pmbB1 PRO 367 HD3 -0.17 0.36 -0.02 -0.04 3.65 3.78 2pmbB1 ASN 368 H -0.36 0.19 0.26 -0.55 8.53 8.07 2pmbB1 ASN 368 HA -0.10 0.22 0.19 -0.75 4.76 4.32 2pmbB1 ASN 368 HB2 0.07 -0.18 0.21 -0.04 2.88 2.94 2pmbB1 ASN 368 HB3 0.00 0.11 0.16 -0.04 2.79 3.02 2pmbB1 ASN 368 HD21 -0.12 0.01 -0.01 -0.04 7.03 6.88 2pmbB1 ASN 368 HD22 -0.10 0.03 -0.16 -0.04 7.74 7.48 2pmbB1 HIS 369 H 0.23 0.13 0.15 -0.55 8.41 8.38 2pmbB1 HIS 369 HA 0.13 0.14 0.21 -0.75 4.63 4.36 2pmbB1 HIS 369 HB2 0.08 -0.11 0.16 -0.04 3.26 3.35 2pmbB1 HIS 369 HB3 0.11 0.06 0.04 -0.04 3.20 3.37 2pmbB1 HIS 369 HD2 0.26 0.06 -0.08 -0.04 6.97 7.16 2pmbB1 HIS 369 HE1 0.17 0.32 -0.29 -0.04 7.75 7.90 2pmbB1 GLU 370 H 0.06 -0.06 -0.04 -0.55 8.60 8.03 2pmbB1 GLU 370 HA 0.06 0.15 0.51 -0.75 4.29 4.26 2pmbB1 GLU 370 HB2 0.02 -0.05 0.11 -0.04 2.09 2.14 2pmbB1 GLU 370 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2pmbB1 GLU 370 HG2 0.03 0.05 -0.01 -0.04 2.34 2.36 2pmbB1 GLU 370 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 2pmbB1 SER 371 H -0.08 -0.04 -0.20 -0.55 8.46 7.60 2pmbB1 SER 371 HA 0.03 0.07 0.29 -0.75 4.49 4.13 2pmbB1 SER 371 HB2 -0.10 -0.00 0.07 -0.04 3.95 3.87 2pmbB1 SER 371 HB3 -0.16 -0.06 0.09 -0.04 3.93 3.76 2pmbB1 ALA 373 HA 0.00 0.10 0.44 -0.75 4.34 4.13 2pmbB1 ALA 373 HB3 0.16 -0.05 0.15 -0.04 1.41 1.62 2pmbB1 ASN 374 H 0.04 0.36 -1.00 -0.55 8.53 7.38 2pmbB1 ASN 374 HA 0.06 0.08 0.67 -0.75 4.76 4.82 2pmbB1 ASN 374 HB2 0.05 0.02 0.04 -0.04 2.88 2.94 2pmbB1 ASN 374 HB3 0.05 -0.13 0.13 -0.04 2.79 2.79 2pmbB1 ASN 374 HD21 0.03 -0.09 -0.05 -0.04 7.03 6.89 2pmbB1 ASN 374 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.62 2pmbB1 LEU 375 H -0.05 0.22 -0.02 -0.55 8.37 7.96 2pmbB1 LEU 375 HA -0.06 -0.03 0.65 -0.75 4.35 4.16 2pmbB1 LEU 375 HB2 -0.14 0.08 0.07 -0.04 1.64 1.60 2pmbB1 LEU 375 HB3 -0.17 -0.02 -0.15 -0.04 1.64 1.26 2pmbB1 LEU 375 HG -0.01 0.29 0.02 -0.04 1.64 1.90 2pmbB1 LEU 375 HD13 -0.26 0.00 -0.19 -0.04 0.93 0.43 2pmbB1 LEU 375 HD23 -0.39 -0.03 0.01 -0.04 0.89 0.43 2pmbB1 ASP 376 H -0.05 0.10 0.18 -0.55 8.40 8.08 2pmbB1 ASP 376 HA 0.03 0.11 0.68 -0.75 4.63 4.70 2pmbB1 ASP 376 HB2 0.02 0.04 0.15 -0.04 2.71 2.89 2pmbB1 ASP 376 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 2pmbB1 LEU 377 H -0.32 0.25 0.12 -0.55 8.37 7.88 2pmbB1 LEU 377 HA -0.14 0.15 0.82 -0.75 4.35 4.43 2pmbB1 LEU 377 HB2 -0.27 0.35 0.14 -0.04 1.64 1.82 2pmbB1 LEU 377 HB3 -0.18 -0.10 0.02 -0.04 1.64 1.34 2pmbB1 LEU 377 HG -0.19 -0.00 -0.57 -0.04 1.64 0.84 2pmbB1 LEU 377 HD13 -0.18 0.03 -0.14 -0.04 0.93 0.60 2pmbB1 LEU 377 HD23 -0.15 0.02 -0.24 -0.04 0.89 0.48 2pmbB1 HIS 378 H -0.00 0.35 -0.05 -0.55 8.41 8.16 2pmbB1 HIS 378 HA -0.01 -0.04 0.96 -0.75 4.63 4.79 2pmbB1 HIS 378 HB2 -0.01 0.11 -0.01 -0.04 3.26 3.31 2pmbB1 HIS 378 HB3 -0.00 -0.08 0.01 -0.04 3.20 3.08 2pmbB1 HIS 378 HD2 -0.00 0.01 -0.07 -0.04 6.97 6.86 2pmbB1 HIS 378 HE1 0.06 0.04 -0.09 -0.04 7.75 7.72 2pmbB1 LEU 379 H 0.06 0.06 0.18 -0.55 8.37 8.13 2pmbB1 LEU 379 HA -0.01 0.19 0.28 -0.75 4.35 4.06 2pmbB1 LEU 379 HB2 0.00 -0.11 0.15 -0.04 1.64 1.64 2pmbB1 LEU 379 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2pmbB1 LEU 379 HG -0.04 0.09 0.08 -0.04 1.64 1.73 2pmbB1 LEU 379 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2pmbB1 LEU 379 HD23 -0.02 0.05 0.08 -0.04 0.89 0.96 2pmbB1 ASN 380 H 0.05 -0.03 -0.24 -0.55 8.53 7.77 2pmbB1 ASN 380 HA 0.01 0.17 0.79 -0.75 4.76 4.98 2pmbB1 ASN 380 HB2 0.01 -0.05 0.10 -0.04 2.88 2.90 2pmbB1 ASN 380 HB3 0.00 -0.02 0.15 -0.04 2.79 2.89 2pmbB1 ASN 380 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.97 2pmbB1 ASN 380 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2pmbB1 GLN 381 H 0.01 0.51 -0.24 -0.55 8.47 8.20 2pmbB1 GLN 381 HA 0.01 0.02 0.47 -0.75 4.36 4.11 2pmbB1 GLN 381 HB2 0.01 0.17 -0.07 -0.04 2.15 2.21 2pmbB1 GLN 381 HB3 -0.00 0.06 -0.07 -0.04 2.02 1.97 2pmbB1 GLN 381 HG2 0.00 -0.10 0.06 -0.04 2.40 2.32 2pmbB1 GLN 381 HG3 0.03 0.13 0.11 -0.04 2.39 2.62 2pmbB1 GLN 381 HE21 0.05 -0.07 -0.24 -0.04 6.97 6.67 2pmbB1 GLN 381 HE22 0.11 0.00 -0.06 -0.04 7.69 7.70 2pmbB1 ARG 382 H -0.00 0.10 0.10 -0.55 8.46 8.10 2pmbB1 ARG 382 HA -0.00 0.16 0.67 -0.75 4.34 4.42 2pmbB1 ARG 382 HB2 -0.00 0.04 0.20 -0.04 1.90 2.10 2pmbB1 ARG 382 HB3 0.00 -0.20 0.13 -0.04 1.80 1.70 2pmbB1 ARG 382 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.66 2pmbB1 ARG 382 HG3 -0.01 0.07 0.14 -0.04 1.67 1.83 2pmbB1 ARG 382 HD2 -0.01 0.02 0.06 -0.04 3.22 3.25 2pmbB1 ARG 382 HD3 -0.00 -0.02 0.06 -0.04 3.22 3.21 2pmbB1 PRO 383 HA 0.01 0.12 0.40 -0.51 4.44 4.45 2pmbB1 PRO 383 HB2 0.02 0.04 0.10 -0.04 2.28 2.41 2pmbB1 PRO 383 HB3 0.02 0.19 0.23 -0.04 2.02 2.41 2pmbB1 PRO 383 HG2 0.01 0.01 0.17 -0.04 2.03 2.19 2pmbB1 PRO 383 HG3 0.00 0.14 0.19 -0.04 2.03 2.32 2pmbB1 PRO 383 HD2 0.00 0.05 0.27 -0.04 3.68 3.96 2pmbB1 PRO 383 HD3 0.00 0.15 0.38 -0.04 3.65 4.14 2pmbB1 GLU 384 H 0.03 0.10 -0.13 -0.55 8.60 8.06 2pmbB1 GLU 384 HA 0.17 0.19 0.59 -0.75 4.29 4.48 2pmbB1 GLU 384 HB2 0.08 -0.16 0.03 -0.04 2.09 2.00 2pmbB1 GLU 384 HB3 0.23 0.13 0.05 -0.04 1.99 2.35 2pmbB1 GLU 384 HG2 0.04 0.41 0.11 -0.04 2.34 2.86 2pmbB1 GLU 384 HG3 0.04 -0.07 0.08 -0.04 2.34 2.35 2pmbB1 VAL 385 H 0.02 0.06 -0.25 -0.55 8.24 7.52 2pmbB1 VAL 385 HA -0.08 0.07 0.58 -0.75 4.13 3.96 2pmbB1 VAL 385 HB -0.01 0.07 0.16 -0.04 2.12 2.31 2pmbB1 VAL 385 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 2pmbB1 VAL 385 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 2pmbB1 LEU 386 H -0.00 0.57 -0.09 -0.55 8.37 8.30 2pmbB1 LEU 386 HA -0.04 0.07 0.47 -0.75 4.35 4.10 2pmbB1 LEU 386 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 2pmbB1 LEU 386 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 2pmbB1 LEU 386 HG -0.03 -0.03 -0.25 -0.04 1.64 1.29 2pmbB1 LEU 386 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 2pmbB1 LEU 386 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.75 2pmbB1 ALA 387 H 0.04 0.71 -0.06 -0.55 8.40 8.53 2pmbB1 ALA 387 HA 0.08 -0.03 0.47 -0.75 4.34 4.10 2pmbB1 ALA 387 HB3 0.16 0.08 0.12 -0.04 1.41 1.72 2pmbB1 ALA 388 H -0.09 0.38 -0.34 -0.55 8.40 7.80 2pmbB1 ALA 388 HA -0.33 0.06 0.35 -0.75 4.34 3.67 2pmbB1 ALA 388 HB3 -0.84 0.05 0.02 -0.04 1.41 0.59 2pmbB1 ASN 389 H -0.12 0.36 -0.35 -0.55 8.53 7.87 2pmbB1 ASN 389 HA -0.21 0.07 0.74 -0.75 4.76 4.61 2pmbB1 ASN 389 HB2 -0.09 0.08 0.21 -0.04 2.88 3.04 2pmbB1 ASN 389 HB3 -0.13 0.01 -0.03 -0.04 2.79 2.60 2pmbB1 ASN 389 HD21 -0.07 -0.15 0.05 -0.04 7.03 6.81 2pmbB1 ASN 389 HD22 -0.08 0.27 0.04 -0.04 7.74 7.93 2pmbB1 LEU 390 H -0.04 0.62 -0.03 -0.55 8.37 8.37 2pmbB1 LEU 390 HA -0.13 0.03 0.51 -0.75 4.35 3.99 2pmbB1 LEU 390 HB2 0.10 0.12 0.12 -0.04 1.64 1.94 2pmbB1 LEU 390 HB3 0.21 -0.08 -0.05 -0.04 1.64 1.67 2pmbB1 LEU 390 HG -0.01 0.17 -0.00 -0.04 1.64 1.75 2pmbB1 LEU 390 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 2pmbB1 LEU 390 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2pmbB1 ARG 391 H 0.05 0.71 -0.17 -0.55 8.46 8.49 2pmbB1 ARG 391 HA 0.17 -0.03 0.46 -0.75 4.34 4.18 2pmbB1 ARG 391 HB2 0.10 0.26 0.06 -0.04 1.90 2.28 2pmbB1 ARG 391 HB3 -0.00 0.14 -0.01 -0.04 1.80 1.89 2pmbB1 ARG 391 HG2 0.19 0.12 0.07 -0.04 1.67 2.00 2pmbB1 ARG 391 HG3 0.37 0.04 -0.03 -0.04 1.67 2.01 2pmbB1 ARG 391 HD2 0.07 -0.18 -0.19 -0.04 3.22 2.88 2pmbB1 ARG 391 HD3 0.13 -0.00 -0.09 -0.04 3.22 3.22 2pmbB1 ARG 392 H -0.18 0.36 -0.40 -0.55 8.46 7.68 2pmbB1 ARG 392 HA -0.25 -0.04 0.33 -0.75 4.34 3.63 2pmbB1 ARG 392 HB2 -0.57 0.18 0.13 -0.04 1.90 1.59 2pmbB1 ARG 392 HB3 -1.72 -0.08 0.01 -0.04 1.80 -0.03 2pmbB1 ARG 392 HG2 -0.36 -0.10 0.02 -0.04 1.67 1.19 2pmbB1 ARG 392 HG3 -0.28 0.33 0.14 -0.04 1.67 1.81 2pmbB1 ARG 392 HD2 -0.44 -0.01 0.05 -0.04 3.22 2.78 2pmbB1 ARG 392 HD3 -0.65 -0.11 0.00 -0.04 3.22 2.43 2pmbB1 ALA 393 H -0.22 0.41 -0.31 -0.55 8.40 7.73 2pmbB1 ALA 393 HA -0.16 0.06 0.36 -0.75 4.34 3.84 2pmbB1 ALA 393 HB3 -0.32 0.05 0.04 -0.04 1.41 1.14 2pmbB1 PHE 394 H -0.14 0.67 -0.07 -0.55 8.34 8.25 2pmbB1 PHE 394 HA -0.01 -0.03 0.45 -0.75 4.62 4.28 2pmbB1 PHE 394 HB2 -0.01 0.15 0.13 -0.04 3.15 3.38 2pmbB1 PHE 394 HB3 -0.01 0.07 0.04 -0.04 3.06 3.12 2pmbB1 PHE 394 HD2 0.02 0.01 -0.10 -0.04 7.28 7.18 2pmbB1 PHE 394 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 2pmbB1 PHE 394 HZ -0.33 -0.01 -0.12 -0.04 7.32 6.82 2pmbB1 SER 395 H 0.10 0.66 -0.16 -0.55 8.46 8.52 2pmbB1 SER 395 HA 0.09 0.00 0.47 -0.75 4.49 4.30 2pmbB1 SER 395 HB2 0.10 -0.11 0.07 -0.04 3.95 3.97 2pmbB1 SER 395 HB3 0.07 0.00 0.10 -0.04 3.93 4.06 2pmbB1 GLY 396 H 0.11 0.61 -0.29 -0.55 8.43 8.32 2pmbB1 GLY 396 HA2 0.13 -0.03 0.47 -0.51 4.01 4.07 2pmbB1 GLY 396 HA3 0.11 0.17 0.27 -0.51 4.01 4.05 2pmbB1 VAL 397 H 0.13 0.44 -0.11 -0.55 8.24 8.14 2pmbB1 VAL 397 HA 0.26 0.06 0.50 -0.75 4.13 4.19 2pmbB1 VAL 397 HB 0.16 0.11 0.14 -0.04 2.12 2.49 2pmbB1 VAL 397 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.95 2pmbB1 VAL 397 HG23 -0.06 0.04 -0.05 -0.04 0.95 0.84 2pmbB1 VAL 398 H 0.13 0.53 -0.15 -0.55 8.24 8.21 2pmbB1 VAL 398 HA 0.08 0.03 0.41 -0.75 4.13 3.89 2pmbB1 VAL 398 HB 0.07 0.14 0.16 -0.04 2.12 2.45 2pmbB1 VAL 398 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2pmbB1 VAL 398 HG23 0.03 0.04 -0.08 -0.04 0.95 0.91 2pmbB1 ALA 399 H 0.13 0.57 -0.08 -0.55 8.40 8.47 2pmbB1 ALA 399 HA 0.08 -0.08 0.49 -0.75 4.34 4.07 2pmbB1 ALA 399 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 2pmbB1 GLY 400 H 0.27 0.63 -0.16 -0.55 8.43 8.63 2pmbB1 GLY 400 HA2 0.05 0.01 0.27 -0.51 4.01 3.82 2pmbB1 GLY 400 HA3 0.07 0.08 0.28 -0.51 4.01 3.92 2pmbB1 ASN 401 H 0.13 0.26 -0.48 -0.55 8.53 7.89 2pmbB1 ASN 401 HA 0.14 0.08 0.70 -0.75 4.76 4.92 2pmbB1 ASN 401 HB2 0.11 0.07 0.19 -0.04 2.88 3.21 2pmbB1 ASN 401 HB3 0.12 -0.03 -0.02 -0.04 2.79 2.83 2pmbB1 ASN 401 HD21 0.17 -0.11 -0.08 -0.04 7.03 6.97 2pmbB1 ASN 401 HD22 0.08 -0.03 -0.08 -0.04 7.74 7.67 2pmbB1 VAL 402 H 0.06 0.27 0.10 -0.55 8.24 8.12 2pmbB1 VAL 402 HA 0.02 0.20 0.96 -0.75 4.13 4.56 2pmbB1 VAL 402 HB -0.03 0.10 0.11 -0.04 2.12 2.26 2pmbB1 VAL 402 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.84 2pmbB1 VAL 402 HG23 -0.02 0.05 0.00 -0.04 0.95 0.95 2pmbB1 LYS 403 H 0.04 0.19 0.25 -0.55 8.42 8.34 2pmbB1 LYS 403 HA 0.02 0.21 0.67 -0.75 4.32 4.47 2pmbB1 LYS 403 HB2 0.06 0.17 0.35 -0.04 1.87 2.41 2pmbB1 LYS 403 HB3 0.04 -0.27 0.07 -0.04 1.79 1.59 2pmbB1 LYS 403 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 2pmbB1 LYS 403 HG3 0.02 0.28 0.11 -0.04 1.46 1.82 2pmbB1 LYS 403 HD2 0.01 0.07 -0.17 -0.04 1.69 1.56 2pmbB1 LYS 403 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2pmbB1 LYS 403 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 2pmbB1 LYS 403 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2pmbB1 ALA 404 H 0.02 0.23 0.28 -0.55 8.40 8.38 2pmbB1 ALA 404 HA 0.02 0.10 0.34 -0.75 4.34 4.04 2pmbB1 ALA 404 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 2pmbB1 GLU 405 H 0.03 0.10 -0.01 -0.55 8.60 8.17 2pmbB1 GLU 405 HA 0.04 0.11 0.58 -0.75 4.29 4.26 2pmbB1 GLU 405 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 2pmbB1 GLU 405 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 2pmbB1 GLU 405 HG2 0.04 0.08 -0.17 -0.04 2.34 2.24 2pmbB1 GLU 405 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 2pmbB1 GLY 406 H 0.06 0.04 -0.36 -0.55 8.43 7.62 2pmbB1 GLY 406 HA2 0.17 0.09 0.55 -0.51 4.01 4.31 2pmbB1 GLY 406 HA3 0.12 0.25 0.12 -0.51 4.01 3.98 2pmbB1 ILE 407 H 0.03 0.60 -0.03 -0.55 8.25 8.30 2pmbB1 ILE 407 HA -0.03 0.16 0.47 -0.75 4.18 4.03 2pmbB1 ILE 407 HB 0.01 0.00 0.07 -0.04 1.89 1.93 2pmbB1 ILE 407 HG12 0.01 0.09 -0.10 -0.04 1.49 1.46 2pmbB1 ILE 407 HG13 0.02 0.07 -0.28 -0.04 1.21 0.98 2pmbB1 ILE 407 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2pmbB1 ILE 407 HD13 0.02 -0.02 -0.31 -0.04 0.88 0.53 2pmbB1 ARG 408 H 0.02 0.44 -0.20 -0.55 8.46 8.17 2pmbB1 ARG 408 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2pmbB1 ARG 408 HB2 0.03 0.09 0.18 -0.04 1.90 2.16 2pmbB1 ARG 408 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.71 2pmbB1 ARG 408 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 2pmbB1 ARG 408 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 2pmbB1 ARG 408 HD2 0.02 0.04 -0.07 -0.04 3.22 3.16 2pmbB1 ARG 408 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 2pmbB1 GLU 409 H 0.06 0.34 -0.52 -0.55 8.60 7.93 2pmbB1 GLU 409 HA 0.15 0.04 0.63 -0.75 4.29 4.36 2pmbB1 GLU 409 HB2 0.17 0.25 0.17 -0.04 2.09 2.64 2pmbB1 GLU 409 HB3 0.34 -0.04 -0.01 -0.04 1.99 2.24 2pmbB1 GLU 409 HG2 0.15 0.07 0.06 -0.04 2.34 2.58 2pmbB1 GLU 409 HG3 0.21 -0.00 0.11 -0.04 2.34 2.61 2pmbB1 ILE 410 H -0.04 0.34 -0.19 -0.55 8.25 7.82 2pmbB1 ILE 410 HA 0.07 0.30 0.53 -0.75 4.18 4.33 2pmbB1 ILE 410 HB -0.15 0.10 0.13 -0.04 1.89 1.93 2pmbB1 ILE 410 HG12 -0.55 -0.02 -0.11 -0.04 1.49 0.77 2pmbB1 ILE 410 HG13 -0.60 -0.08 -0.20 -0.04 1.21 0.28 2pmbB1 ILE 410 HG23 -0.13 -0.04 -0.22 -0.04 0.93 0.50 2pmbB1 ILE 410 HD13 -0.83 0.05 0.05 -0.04 0.88 0.11 2pmbB1 GLU 411 H -0.04 0.53 0.03 -0.55 8.60 8.57 2pmbB1 GLU 411 HA -0.05 0.05 0.54 -0.75 4.29 4.08 2pmbB1 GLU 411 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 2pmbB1 GLU 411 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.86 2pmbB1 GLU 411 HG2 -0.04 -0.05 0.06 -0.04 2.34 2.27 2pmbB1 GLU 411 HG3 -0.04 0.12 0.04 -0.04 2.34 2.42 2pmbB1 ARG 412 H -0.12 0.11 -0.63 -0.55 8.46 7.26 2pmbB1 ARG 412 HA -0.13 0.18 0.84 -0.75 4.34 4.48 2pmbB1 ARG 412 HB2 -0.26 -0.06 0.13 -0.04 1.90 1.66 2pmbB1 ARG 412 HB3 -0.14 -0.01 -0.14 -0.04 1.80 1.47 2pmbB1 ARG 412 HG2 -0.18 0.24 0.02 -0.04 1.67 1.72 2pmbB1 ARG 412 HG3 -0.68 0.07 -0.07 -0.04 1.67 0.94 2pmbB1 ARG 412 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.96 2pmbB1 ARG 412 HD3 -0.21 -0.05 -0.01 -0.04 3.22 2.91 2pmbB1 HIS 413 H -0.08 0.21 0.04 -0.55 8.41 8.04 2pmbB1 HIS 413 HA -0.10 0.11 0.73 -0.75 4.63 4.62 2pmbB1 HIS 413 HB2 -0.53 0.18 0.11 -0.04 3.26 2.98 2pmbB1 HIS 413 HB3 -0.41 -0.08 0.20 -0.04 3.20 2.86 2pmbB1 HIS 413 HD2 0.11 -0.01 0.06 -0.04 6.97 7.09 2pmbB1 HIS 413 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 2pmbB1 GLY 414 H 0.00 0.14 0.06 -0.55 8.43 8.09 2pmbB1 GLY 414 HA2 -0.01 0.07 0.36 -0.51 4.01 3.93 2pmbB1 GLY 414 HA3 0.02 0.04 0.49 -0.51 4.01 4.05 2pmbB1 PRO 415 HA -0.15 0.08 0.19 -0.51 4.44 4.05 2pmbB1 PRO 415 HB2 0.02 -0.00 -0.60 -0.04 2.28 1.66 2pmbB1 PRO 415 HB3 -0.10 0.09 -0.31 -0.04 2.02 1.66 2pmbB1 PRO 415 HG2 0.02 -0.01 -0.10 -0.04 2.03 1.90 2pmbB1 PRO 415 HG3 -0.04 0.02 -0.07 -0.04 2.03 1.90 2pmbB1 PRO 415 HD2 0.01 0.06 0.16 -0.04 3.68 3.86 2pmbB1 PRO 415 HD3 -0.04 0.12 0.12 -0.04 3.65 3.80 2pmbB1 PHE 416 H -0.17 0.68 0.31 -0.55 8.34 8.60 2pmbB1 PHE 416 HA 0.06 0.05 0.60 -0.75 4.62 4.57 2pmbB1 PHE 416 HB2 0.06 -0.05 0.14 -0.04 3.15 3.26 2pmbB1 PHE 416 HB3 0.02 0.08 -0.03 -0.04 3.06 3.09 2pmbB1 PHE 416 HD2 -0.34 0.00 -0.12 -0.04 7.28 6.78 2pmbB1 PHE 416 HE2 -0.35 -0.08 -0.09 -0.04 7.38 6.81 2pmbB1 PHE 416 HZ -0.11 0.02 -0.09 -0.04 7.32 7.10 2pmbB1 GLU 417 H 0.28 0.21 0.16 -0.55 8.60 8.71 2pmbB1 GLU 417 HA 0.16 0.33 0.83 -0.75 4.29 4.86 2pmbB1 GLU 417 HB2 0.19 0.01 0.14 -0.04 2.09 2.38 2pmbB1 GLU 417 HB3 0.18 0.01 0.09 -0.04 1.99 2.23 2pmbB1 GLU 417 HG2 0.12 0.00 -0.08 -0.04 2.34 2.34 2pmbB1 GLU 417 HG3 0.14 0.10 -0.16 -0.04 2.34 2.38 2pmbB1 HIS 419 HA -0.01 -0.01 0.28 -0.75 4.63 4.14 2pmbB1 HIS 419 HB2 0.01 -0.04 0.04 -0.04 3.26 3.23 2pmbB1 HIS 419 HB3 0.02 -0.11 0.09 -0.04 3.20 3.15 2pmbB1 HIS 419 HD2 0.03 -0.07 -0.25 -0.04 6.97 6.63 2pmbB1 HIS 419 HE1 0.04 -0.05 0.03 -0.04 7.75 7.72 2pmbB1 GLY 420 H 0.06 0.30 0.13 -0.55 8.43 8.37 2pmbB1 GLY 420 HA2 -0.22 -0.07 0.25 -0.51 4.01 3.46 2pmbB1 GLY 420 HA3 -0.34 0.34 0.66 -0.51 4.01 4.16 2pmbB1 ASP 421 H -0.15 0.25 0.30 -0.55 8.40 8.25 2pmbB1 ASP 421 HA 0.09 0.07 0.54 -0.75 4.63 4.58 2pmbB1 ASP 421 HB2 0.01 0.09 0.37 -0.04 2.71 3.14 2pmbB1 ASP 421 HB3 0.03 -0.10 0.13 -0.04 2.70 2.72 2pmbB1 PRO 422 HA 0.02 0.22 0.27 -0.51 4.44 4.44 2pmbB1 PRO 422 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 2pmbB1 PRO 422 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2pmbB1 PRO 422 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 2pmbB1 PRO 422 HG3 0.04 0.13 0.16 -0.04 2.03 2.32 2pmbB1 PRO 422 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 2pmbB1 PRO 422 HD3 0.06 0.09 0.32 -0.04 3.65 4.08 2pmbB1 VAL 423 H 0.02 -0.01 -0.14 -0.55 8.24 7.56 2pmbB1 VAL 423 HA 0.02 0.11 0.63 -0.75 4.13 4.12 2pmbB1 VAL 423 HB 0.00 -0.02 -0.04 -0.04 2.12 2.02 2pmbB1 VAL 423 HG13 0.01 0.01 -0.05 -0.04 0.97 0.89 2pmbB1 VAL 423 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2pmbB1 LEU 424 H 0.00 -0.02 -0.23 -0.55 8.37 7.58 2pmbB1 LEU 424 HA 0.00 0.03 0.32 -0.75 4.35 3.95 2pmbB1 LEU 424 HB2 -0.03 -0.12 0.03 -0.04 1.64 1.48 2pmbB1 LEU 424 HB3 -0.03 0.22 0.11 -0.04 1.64 1.90 2pmbB1 LEU 424 HG -0.04 0.09 -0.05 -0.04 1.64 1.60 2pmbB1 LEU 424 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2pmbB1 LEU 424 HD23 -0.07 0.04 -0.29 -0.04 0.89 0.52 2pmbB1 LYS 426 HA 0.03 -0.10 0.32 -0.75 4.32 3.81 2pmbB1 LYS 426 HB2 0.02 0.08 0.11 -0.04 1.87 2.04 2pmbB1 LYS 426 HB3 0.02 -0.11 -0.02 -0.04 1.79 1.64 2pmbB1 LYS 426 HG2 0.02 0.16 0.15 -0.04 1.46 1.74 2pmbB1 LYS 426 HG3 0.02 -0.10 0.05 -0.04 1.46 1.39 2pmbB1 LYS 426 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 2pmbB1 LYS 426 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 2pmbB1 LYS 426 HE2 0.03 0.06 0.04 -0.04 2.99 3.07 2pmbB1 LYS 426 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 2pmbB1 LYS 427 H 0.06 0.49 -1.04 -0.55 8.42 7.38 2pmbB1 LYS 427 HA 0.09 -0.04 0.42 -0.75 4.32 4.03 2pmbB1 LYS 427 HB2 0.13 0.20 0.13 -0.04 1.87 2.29 2pmbB1 LYS 427 HB3 0.36 -0.10 0.11 -0.04 1.79 2.12 2pmbB1 LYS 427 HG2 0.07 -0.09 -0.03 -0.04 1.46 1.36 2pmbB1 LYS 427 HG3 0.04 0.21 -0.04 -0.04 1.46 1.63 2pmbB1 LYS 427 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.53 2pmbB1 LYS 427 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2pmbB1 LYS 427 HE2 0.08 0.00 -0.11 -0.04 2.99 2.92 2pmbB1 LYS 427 HE3 0.21 -0.02 -0.00 -0.04 2.99 3.13 2pmbB1 ASP 429 HA 0.01 -0.07 0.25 -0.75 4.63 4.08 2pmbB1 ASP 429 HB2 0.03 0.07 0.05 -0.04 2.71 2.81 2pmbB1 ASP 429 HB3 0.02 0.12 0.00 -0.04 2.70 2.80 2pmbB1 GLN 430 H -0.02 0.63 -0.76 -0.55 8.47 7.78 2pmbB1 GLN 430 HA -0.03 -0.02 0.41 -0.75 4.36 3.96 2pmbB1 GLN 430 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 2pmbB1 GLN 430 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 2pmbB1 GLN 430 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 2pmbB1 GLN 430 HG3 -0.07 -0.05 -0.21 -0.04 2.39 2.03 2pmbB1 GLN 430 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2pmbB1 GLN 430 HE22 -0.05 -0.08 0.08 -0.04 7.69 7.61 2pmbB1 LEU 431 H -0.19 0.54 0.28 -0.55 8.37 8.45 2pmbB1 LEU 431 HA -0.40 0.02 0.43 -0.75 4.35 3.64 2pmbB1 LEU 431 HB2 -0.50 0.13 0.11 -0.04 1.64 1.34 2pmbB1 LEU 431 HB3 -0.52 0.01 0.03 -0.04 1.64 1.12 2pmbB1 LEU 431 HG -1.19 -0.06 -0.16 -0.04 1.64 0.20 2pmbB1 LEU 431 HD13 -0.42 -0.01 -0.03 -0.04 0.93 0.43 2pmbB1 LEU 431 HD23 -0.76 0.01 -0.10 -0.04 0.89 -0.00 2pmbB1 LEU 432 H -0.28 0.22 -0.17 -0.55 8.37 7.59 2pmbB1 LEU 432 HA -0.33 0.01 0.50 -0.75 4.35 3.77 2pmbB1 LEU 432 HB2 -0.15 0.10 0.06 -0.04 1.64 1.61 2pmbB1 LEU 432 HB3 -0.03 0.03 -0.08 -0.04 1.64 1.51 2pmbB1 LEU 432 HG -0.57 -0.02 -0.03 -0.04 1.64 0.99 2pmbB1 LEU 432 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.01 2pmbB1 LEU 432 HD23 -0.41 0.03 -0.09 -0.04 0.89 0.38 2pmbB1 ASN 433 H -0.06 0.59 -0.18 -0.55 8.53 8.33 2pmbB1 ASN 433 HA 0.09 0.02 0.55 -0.75 4.76 4.67 2pmbB1 ASN 433 HB2 -0.00 0.21 0.19 -0.04 2.88 3.23 2pmbB1 ASN 433 HB3 0.02 -0.06 -0.02 -0.04 2.79 2.69 2pmbB1 ASN 433 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 2pmbB1 ASN 433 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.70 2pmbB1 ASP 434 H -0.14 0.56 -0.14 -0.55 8.40 8.12 2pmbB1 ASP 434 HA -0.01 -0.00 0.63 -0.75 4.63 4.50 2pmbB1 ASP 434 HB2 -0.26 0.21 0.21 -0.04 2.71 2.83 2pmbB1 ASP 434 HB3 -0.03 -0.09 0.01 -0.04 2.70 2.55 2pmbB1 PHE 435 H -0.18 0.45 -0.18 -0.55 8.34 7.88 2pmbB1 PHE 435 HA -0.02 0.02 0.39 -0.75 4.62 4.25 2pmbB1 PHE 435 HB2 -0.03 0.24 0.20 -0.04 3.15 3.52 2pmbB1 PHE 435 HB3 -0.07 -0.09 0.03 -0.04 3.06 2.88 2pmbB1 PHE 435 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.17 2pmbB1 PHE 435 HE2 -0.11 -0.03 -0.09 -0.04 7.38 7.10 2pmbB1 PHE 435 HZ -0.31 -0.02 -0.14 -0.04 7.32 6.81 2pmbB1 VAL 436 H 0.13 0.48 -0.13 -0.55 8.24 8.18 2pmbB1 VAL 436 HA 0.02 0.04 0.47 -0.75 4.13 3.91 2pmbB1 VAL 436 HB 0.12 0.12 0.19 -0.04 2.12 2.51 2pmbB1 VAL 436 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.02 2pmbB1 VAL 436 HG23 0.25 0.05 0.03 -0.04 0.95 1.23 2pmbB1 ALA 437 H 0.06 0.51 -0.13 -0.55 8.40 8.29 2pmbB1 ALA 437 HA 0.04 0.03 0.43 -0.75 4.34 4.08 2pmbB1 ALA 437 HB3 0.03 -0.00 0.14 -0.04 1.41 1.53 2pmbB1 GLN 438 H 0.05 0.43 -0.29 -0.55 8.47 8.12 2pmbB1 GLN 438 HA 0.00 0.07 0.61 -0.75 4.36 4.28 2pmbB1 GLN 438 HB2 0.07 0.10 0.10 -0.04 2.15 2.38 2pmbB1 GLN 438 HB3 -0.01 -0.10 0.15 -0.04 2.02 2.01 2pmbB1 GLN 438 HG2 0.02 -0.10 0.01 -0.04 2.40 2.29 2pmbB1 GLN 438 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.30 2pmbB1 GLN 438 HE21 0.10 -0.05 -0.02 -0.04 6.97 6.95 2pmbB1 GLN 438 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 2pmbB1 ASN 439 H 0.00 0.30 -0.53 -0.55 8.53 7.75 2pmbB1 ASN 439 HA -0.03 0.08 0.32 -0.75 4.76 4.37 2pmbB1 ASN 439 HB2 -0.05 0.06 -0.03 -0.04 2.88 2.82 2pmbB1 ASN 439 HB3 -0.05 0.05 0.22 -0.04 2.79 2.97 2pmbB1 ASN 439 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 2pmbB1 ASN 439 HD22 -0.02 -0.04 -0.19 -0.04 7.74 7.45 2pmbB1 ARG 440 H -0.05 0.62 -0.01 -0.55 8.46 8.47 2pmbB1 ARG 440 HA -0.21 0.33 0.37 -0.75 4.34 4.07 2pmbB1 ARG 440 HB2 -0.14 -0.05 0.09 -0.04 1.90 1.76 2pmbB1 ARG 440 HB3 -0.29 -0.21 -0.04 -0.04 1.80 1.21 2pmbB1 ARG 440 HG2 -0.13 0.14 -0.20 -0.04 1.67 1.44 2pmbB1 ARG 440 HG3 -0.01 0.04 -0.12 -0.04 1.67 1.55 2pmbB1 ARG 440 HD2 0.05 0.02 -0.10 -0.04 3.22 3.15 2pmbB1 ARG 440 HD3 -0.25 -0.16 -0.31 -0.04 3.22 2.46 2pmbB1 LYS 442 HA 0.09 -0.07 0.28 -0.75 4.32 3.87 2pmbB1 LYS 442 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 2pmbB1 LYS 442 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.69 2pmbB1 LYS 442 HG2 0.06 0.19 -0.14 -0.04 1.46 1.53 2pmbB1 LYS 442 HG3 0.09 -0.05 0.03 -0.04 1.46 1.49 2pmbB1 LYS 442 HD2 0.21 -0.05 -0.06 -0.04 1.69 1.75 2pmbB1 LYS 442 HD3 0.12 0.04 -0.09 -0.04 1.68 1.71 2pmbB1 LYS 442 HE2 0.07 0.06 -0.07 -0.04 2.99 3.00 2pmbB1 LYS 442 HE3 0.06 -0.07 0.01 -0.04 2.99 2.94 2pmbB1 LEU 443 H 0.10 0.03 0.07 -0.55 8.37 8.02 2pmbB1 LEU 443 HA -0.06 0.15 0.58 -0.75 4.35 4.27 2pmbB1 LEU 443 HB2 0.04 -0.13 0.14 -0.04 1.64 1.65 2pmbB1 LEU 443 HB3 -0.00 0.06 -0.03 -0.04 1.64 1.63 2pmbB1 LEU 443 HG 0.16 -0.05 -0.02 -0.04 1.64 1.69 2pmbB1 LEU 443 HD13 0.08 0.01 -0.03 -0.04 0.93 0.96 2pmbB1 LEU 443 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.84 2pmbB1 PRO 444 HA 0.00 0.09 0.55 -0.51 4.44 4.57 2pmbB1 PRO 444 HB2 -0.02 -0.05 0.18 -0.04 2.28 2.35 2pmbB1 PRO 444 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 2pmbB1 PRO 444 HG2 -0.04 -0.07 0.12 -0.04 2.03 2.00 2pmbB1 PRO 444 HG3 -0.04 0.16 0.13 -0.04 2.03 2.24 2pmbB1 PRO 444 HD2 -0.04 0.06 0.10 -0.04 3.68 3.76 2pmbB1 PRO 444 HD3 -0.06 0.19 0.27 -0.04 3.65 4.00 2pmbB1 GLY 445 H 0.00 0.21 -0.07 -0.55 8.43 8.02 2pmbB1 GLY 445 HA2 -0.00 0.04 -0.12 -0.51 4.01 3.42 2pmbB1 GLY 445 HA3 -0.01 0.07 0.36 -0.51 4.01 3.91 2pmbB1 GLY 446 H 0.02 0.19 0.15 -0.55 8.43 8.24 2pmbB1 GLY 446 HA2 0.00 0.17 0.18 -0.51 4.01 3.85 2pmbB1 GLY 446 HA3 0.01 -0.04 0.52 -0.51 4.01 4.00 2pmbB1 SER 447 H 0.01 0.07 0.12 -0.55 8.46 8.12 2pmbB1 SER 447 HA 0.01 0.03 0.54 -0.75 4.49 4.32 2pmbB1 SER 447 HB2 0.00 0.11 0.07 -0.04 3.95 4.10 2pmbB1 SER 447 HB3 0.00 -0.03 0.13 -0.04 3.93 3.98 2pmbB1 ALA 448 H 0.01 0.03 0.14 -0.55 8.40 8.03 2pmbB1 ALA 448 HA 0.05 0.11 0.49 -0.75 4.34 4.25 2pmbB1 ALA 448 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2pmbB1 TYR 449 H 0.17 0.11 0.13 -0.55 8.29 8.15 2pmbB1 TYR 449 HA 0.01 0.08 0.34 -0.75 4.56 4.24 2pmbB1 TYR 449 HB2 0.03 0.08 0.07 -0.04 3.06 3.20 2pmbB1 TYR 449 HB3 0.03 -0.04 0.14 -0.04 2.98 3.08 2pmbB1 TYR 449 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 2pmbB1 TYR 449 HE2 0.14 0.00 -0.08 -0.04 6.85 6.86 2pmbB1 GLU 450 H -0.34 0.20 0.16 -0.55 8.60 8.07 2pmbB1 GLU 450 HA -0.34 0.21 0.91 -0.75 4.29 4.31 2pmbB1 GLU 450 HB2 -0.21 0.06 0.01 -0.04 2.09 1.91 2pmbB1 GLU 450 HB3 -0.16 -0.03 0.04 -0.04 1.99 1.81 2pmbB1 GLU 450 HG2 -0.13 0.04 0.08 -0.04 2.34 2.28 2pmbB1 GLU 450 HG3 -0.19 0.02 0.11 -0.04 2.34 2.23 2pmbB1 PRO 451 HA -0.50 -0.03 0.29 -0.51 4.44 3.69 2pmbB1 PRO 451 HB2 -0.57 0.14 0.12 -0.04 2.28 1.93 2pmbB1 PRO 451 HB3 -1.47 -0.01 0.09 -0.04 2.02 0.58 2pmbB1 PRO 451 HG2 -0.22 0.03 0.08 -0.04 2.03 1.87 2pmbB1 PRO 451 HG3 -0.09 0.02 0.03 -0.04 2.03 1.95 2pmbB1 PRO 451 HD2 -0.26 0.09 0.17 -0.04 3.68 3.64 2pmbB1 PRO 451 HD3 -0.29 0.28 0.16 -0.04 3.65 3.76 2pmbB1 CYS 452 H 0.05 0.11 0.13 -0.55 8.50 8.24 2pmbB1 CYS 452 HA -0.16 0.18 0.66 -0.75 4.58 4.50 2pmbB1 CYS 452 HB2 -0.17 0.01 0.13 -0.04 2.97 2.90 2pmbB1 CYS 452 HB3 0.02 0.12 -0.03 -0.04 2.97 3.03 2pmbB1 TYR 453 H -0.45 0.11 -0.40 -0.55 8.29 7.00 2pmbB1 TYR 453 HA 0.10 0.29 0.86 -0.75 4.56 5.05 2pmbB1 TYR 453 HB2 0.08 0.08 -0.09 -0.04 3.06 3.09 2pmbB1 TYR 453 HB3 0.13 -0.00 -0.17 -0.04 2.98 2.90 2pmbB1 TYR 453 HD2 0.11 0.00 -0.16 -0.04 7.15 7.06 2pmbB1 TYR 453 HE2 0.22 0.02 -0.05 -0.04 6.85 7.00 2pmbB1 LYS 454 H 0.19 0.97 0.27 -0.55 8.42 9.30 2pmbB1 LYS 454 HA 0.07 0.04 0.53 -0.75 4.32 4.21 2pmbB1 LYS 454 HB2 0.04 0.03 -0.16 -0.04 1.87 1.74 2pmbB1 LYS 454 HB3 0.09 0.02 -0.06 -0.04 1.79 1.80 2pmbB1 LYS 454 HG2 0.06 0.00 -0.27 -0.04 1.46 1.22 2pmbB1 LYS 454 HG3 0.02 -0.02 0.01 -0.04 1.46 1.44 2pmbB1 LYS 454 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 2pmbB1 LYS 454 HD3 0.05 0.04 -0.11 -0.04 1.68 1.62 2pmbB1 LYS 454 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.89 2pmbB1 LYS 454 HE3 0.04 -0.01 -0.13 -0.04 2.99 2.85 2pmbB1 ILE 455 H 0.11 0.15 0.06 -0.55 8.25 8.02 2pmbB1 ILE 455 HA 0.09 0.22 0.92 -0.75 4.18 4.65 2pmbB1 ILE 455 HB 0.10 -0.06 0.08 -0.04 1.89 1.98 2pmbB1 ILE 455 HG12 0.02 0.09 -0.10 -0.04 1.49 1.46 2pmbB1 ILE 455 HG13 0.12 -0.03 -0.34 -0.04 1.21 0.92 2pmbB1 ILE 455 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 2pmbB1 ILE 455 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 2pmbB1 VAL 456 H 0.09 0.32 0.12 -0.55 8.24 8.21 2pmbB1 VAL 456 HA 0.06 0.17 0.45 -0.75 4.13 4.06 2pmbB1 VAL 456 HB 0.15 0.10 0.11 -0.04 2.12 2.44 2pmbB1 VAL 456 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 2pmbB1 VAL 456 HG23 0.09 0.02 -0.13 -0.04 0.95 0.89