============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 6 1.000 -61.127 -33.889 -16.094 -99.200 -91.000 PHE 18 1.000 -42.322 -40.367 -2.544 -99.200 -91.000 PHE 24 1.000 -43.548 -50.148 7.151 -99.200 -91.000 TYR 40 0.840 -30.352 -42.134 10.799 -99.200 -91.000 TRP 48 1.040 -31.831 -38.211 15.379 -99.200 -91.000 TRP6 48 1.020 -29.623 -37.793 14.681 -99.200 -91.000 HIS 68 0.900 -43.887 -16.489 6.585 -99.200 -91.000 TYR 70 0.840 -44.511 -13.578 -3.871 -99.200 -91.000 PHE 79 1.000 -30.061 -23.368 0.046 -99.200 -91.000 PHE 118 1.000 -28.808 -22.770 -19.259 -99.200 -91.000 TRP 122 1.040 -31.153 -20.909 -22.976 -99.200 -91.000 TRP6 122 1.020 -31.445 -19.424 -24.787 -99.200 -91.000 TYR 123 0.840 -24.308 -28.929 -23.620 -99.200 -91.000 TYR 134 0.840 -24.068 -41.761 -23.455 -99.200 -91.000 TRP 140 1.040 -33.991 -41.590 -7.690 -99.200 -91.000 TRP6 140 1.020 -34.241 -39.286 -8.182 -99.200 -91.000 HIS 143 0.900 -30.110 -39.743 -11.975 -99.200 -91.000 PHE 147 1.000 -31.207 -34.980 -17.324 -99.200 -91.000 PHE 152 1.000 -31.831 -32.825 -22.981 -99.200 -91.000 TYR 158 0.840 -22.837 -43.682 -16.763 -99.200 -91.000 TYR 160 0.840 -21.492 -46.865 -11.518 -99.200 -91.000 TRP 161 1.040 -24.308 -54.417 -10.261 -99.200 -91.000 TRP6 161 1.020 -23.217 -54.176 -8.190 -99.200 -91.000 PHE 173 1.000 -18.575 -44.385 -15.940 -99.200 -91.000 PHE 183 1.000 -19.245 -30.067 -27.855 -99.200 -91.000 PHE 186 1.000 -21.415 -39.885 -20.508 -99.200 -91.000 HIS 189 0.900 -26.113 -42.013 -9.322 -99.200 -91.000 HIS 193 0.900 -24.710 -45.778 -8.956 -99.200 -91.000 TRP 205 1.040 -14.886 -40.355 -8.769 -99.200 -91.000 TRP6 205 1.020 -16.724 -39.798 -10.156 -99.200 -91.000 PHE 216 1.000 -14.008 -31.246 -27.198 -99.200 -91.000 PHE 218 1.000 -22.647 -29.507 -18.663 -99.200 -91.000 PHE 220 1.000 -27.611 -31.696 -14.419 -99.200 -91.000 PHE 221 1.000 -19.668 -34.584 -10.826 -99.200 -91.000 TYR 225 0.840 -28.334 -40.582 -1.395 -99.200 -91.000 PHE 228 1.000 -26.704 -39.819 4.871 -99.200 -91.000 TRP 238 1.040 -10.607 -35.668 -4.420 -99.200 -91.000 TRP6 238 1.020 -10.518 -36.996 -6.365 -99.200 -91.000 TYR 242 0.840 -9.284 -34.926 -10.793 -99.200 -91.000 PHE 243 1.000 -15.209 -35.044 -13.348 -99.200 -91.000 PHE 248 1.000 -14.082 -32.202 -16.992 -99.200 -91.000 PHE 251 1.000 -26.025 -26.721 -15.677 -99.200 -91.000 PHE 256 1.000 -28.052 -28.467 0.913 -99.200 -91.000 PHE 260 1.000 -28.319 -28.953 6.931 -99.200 -91.000 TYR 263 0.840 -35.437 -37.501 4.631 -99.200 -91.000 TRP 295 1.040 -39.434 -23.159 -7.998 -99.200 -91.000 TRP6 295 1.020 -38.408 -25.127 -8.783 -99.200 -91.000 PHE 316 1.000 -19.626 -26.865 8.289 -99.200 -91.000 HIS 317 0.900 -17.258 -29.362 15.855 -99.200 -91.000 TRP 319 1.040 -25.427 -30.806 9.065 -99.200 -91.000 TRP6 319 1.020 -24.094 -30.409 7.162 -99.200 -91.000 TRP 350 1.040 -24.676 -63.622 1.890 -99.200 -91.000 TRP6 350 1.020 -26.438 -62.595 0.700 -99.200 -91.000 HIS 352 0.900 -23.645 -58.618 -1.790 -99.200 -91.000 PHE 360 1.000 -30.700 -46.153 -0.976 -99.200 -91.000 PHE 362 1.000 -28.532 -53.189 -7.407 -99.200 -91.000 TYR 372 0.840 -40.429 -66.041 1.133 -99.200 -91.000 HIS 378 0.900 -46.739 -59.327 6.020 -99.200 -91.000 TYR 380 0.840 -44.278 -53.561 2.851 -99.200 -91.000 TYR 399 0.840 -39.729 -60.787 10.036 -99.200 -91.000 HIS 405 0.900 -30.631 -69.261 5.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajsA1 ALA 1 HA -0.00 -0.04 0.21 -0.75 4.34 3.76 1ajsA1 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 1ajsA1 PRO 2 HA -0.01 0.05 0.44 -0.51 4.44 4.40 1ajsA1 PRO 2 HB2 -0.03 0.09 0.01 -0.04 2.28 2.32 1ajsA1 PRO 2 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.05 1ajsA1 PRO 2 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 1ajsA1 PRO 2 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 1ajsA1 PRO 2 HD2 -0.01 0.05 0.17 -0.04 3.68 3.84 1ajsA1 PRO 2 HD3 -0.01 0.10 0.13 -0.04 3.65 3.83 1ajsA1 PRO 3 HA -0.01 0.05 0.52 -0.51 4.44 4.49 1ajsA1 PRO 3 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1ajsA1 PRO 3 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1ajsA1 PRO 3 HG2 -0.03 0.01 0.02 -0.04 2.03 2.00 1ajsA1 PRO 3 HG3 -0.02 0.02 0.07 -0.04 2.03 2.07 1ajsA1 PRO 3 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 1ajsA1 PRO 3 HD3 -0.01 0.18 0.20 -0.04 3.65 3.97 1ajsA1 SER 4 H -0.01 0.10 0.18 -0.55 8.46 8.18 1ajsA1 SER 4 HA -0.06 0.13 0.51 -0.75 4.49 4.31 1ajsA1 SER 4 HB2 0.03 0.12 0.11 -0.04 3.95 4.17 1ajsA1 SER 4 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 1ajsA1 VAL 5 H -0.30 0.19 0.16 -0.55 8.24 7.74 1ajsA1 VAL 5 HA -0.17 0.17 0.48 -0.75 4.13 3.86 1ajsA1 VAL 5 HB -0.30 0.03 0.14 -0.04 2.12 1.94 1ajsA1 VAL 5 HG13 -0.17 0.02 0.04 -0.04 0.97 0.82 1ajsA1 VAL 5 HG23 -1.01 0.00 -0.06 -0.04 0.95 -0.16 1ajsA1 PHE 6 H -0.16 0.01 -0.46 -0.55 8.34 7.18 1ajsA1 PHE 6 HA -0.00 0.22 0.75 -0.75 4.62 4.83 1ajsA1 PHE 6 HB2 -0.00 0.01 -0.03 -0.04 3.15 3.08 1ajsA1 PHE 6 HB3 -0.00 0.06 0.12 -0.04 3.06 3.20 1ajsA1 PHE 6 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.24 1ajsA1 PHE 6 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1ajsA1 PHE 6 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1ajsA1 ALA 7 H 0.01 0.42 -0.36 -0.55 8.40 7.92 1ajsA1 ALA 7 HA 0.06 0.06 0.37 -0.75 4.34 4.07 1ajsA1 ALA 7 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1ajsA1 GLU 8 H 0.04 0.09 -0.32 -0.55 8.60 7.86 1ajsA1 GLU 8 HA 0.02 0.22 0.71 -0.75 4.29 4.49 1ajsA1 GLU 8 HB2 0.02 0.02 -0.06 -0.04 2.09 2.03 1ajsA1 GLU 8 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 1ajsA1 GLU 8 HG2 0.01 0.00 -0.19 -0.04 2.34 2.12 1ajsA1 GLU 8 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1ajsA1 VAL 9 H 0.08 0.27 -0.41 -0.55 8.24 7.63 1ajsA1 VAL 9 HA 0.04 0.08 0.51 -0.75 4.13 4.01 1ajsA1 VAL 9 HB 0.07 0.06 0.10 -0.04 2.12 2.31 1ajsA1 VAL 9 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 1ajsA1 VAL 9 HG23 0.15 -0.04 0.03 -0.04 0.95 1.05 1ajsA1 PRO 10 HA 0.01 0.06 0.44 -0.51 4.44 4.44 1ajsA1 PRO 10 HB2 0.01 0.09 -0.10 -0.04 2.28 2.24 1ajsA1 PRO 10 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 1ajsA1 PRO 10 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.97 1ajsA1 PRO 10 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1ajsA1 PRO 10 HD2 0.02 0.01 0.20 -0.04 3.68 3.88 1ajsA1 PRO 10 HD3 0.02 0.35 0.33 -0.04 3.65 4.31 1ajsA1 GLN 11 H 0.01 0.10 0.13 -0.55 8.47 8.16 1ajsA1 GLN 11 HA -0.00 0.07 0.58 -0.75 4.36 4.25 1ajsA1 GLN 11 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 1ajsA1 GLN 11 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 1ajsA1 GLN 11 HG2 0.00 -0.05 -0.04 -0.04 2.40 2.28 1ajsA1 GLN 11 HG3 -0.00 0.20 -0.10 -0.04 2.39 2.45 1ajsA1 GLN 11 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1ajsA1 GLN 11 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 1ajsA1 ALA 12 H -0.01 0.10 0.12 -0.55 8.40 8.07 1ajsA1 ALA 12 HA -0.00 0.09 0.57 -0.75 4.34 4.24 1ajsA1 ALA 12 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1ajsA1 GLN 13 H -0.00 0.08 0.13 -0.55 8.47 8.13 1ajsA1 GLN 13 HA 0.00 0.11 0.50 -0.75 4.36 4.22 1ajsA1 GLN 13 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.12 1ajsA1 GLN 13 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1ajsA1 GLN 13 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1ajsA1 GLN 13 HG3 -0.00 -0.03 0.11 -0.04 2.39 2.43 1ajsA1 GLN 13 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1ajsA1 GLN 13 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1ajsA1 PRO 14 HA 0.01 0.11 0.41 -0.51 4.44 4.45 1ajsA1 PRO 14 HB2 0.04 -0.04 -0.12 -0.04 2.28 2.12 1ajsA1 PRO 14 HB3 0.02 0.10 0.05 -0.04 2.02 2.15 1ajsA1 PRO 14 HG2 0.03 -0.08 -0.05 -0.04 2.03 1.88 1ajsA1 PRO 14 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1ajsA1 PRO 14 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1ajsA1 PRO 14 HD3 0.01 0.24 0.18 -0.04 3.65 4.05 1ajsA1 VAL 15 H 0.03 0.18 0.08 -0.55 8.24 7.99 1ajsA1 VAL 15 HA 0.03 0.12 0.67 -0.75 4.13 4.19 1ajsA1 VAL 15 HB 0.06 -0.00 0.19 -0.04 2.12 2.33 1ajsA1 VAL 15 HG13 0.15 -0.06 -0.01 -0.04 0.97 1.00 1ajsA1 VAL 15 HG23 -0.03 0.05 0.01 -0.04 0.95 0.94 1ajsA1 LEU 16 H 0.03 0.31 0.13 -0.55 8.37 8.30 1ajsA1 LEU 16 HA 0.06 0.10 0.30 -0.75 4.35 4.05 1ajsA1 LEU 16 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 1ajsA1 LEU 16 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 1ajsA1 LEU 16 HG 0.03 0.09 0.03 -0.04 1.64 1.74 1ajsA1 LEU 16 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1ajsA1 LEU 16 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.87 1ajsA1 VAL 17 H 0.08 0.10 -0.11 -0.55 8.24 7.76 1ajsA1 VAL 17 HA 0.00 0.10 0.36 -0.75 4.13 3.85 1ajsA1 VAL 17 HB 0.05 0.00 0.06 -0.04 2.12 2.18 1ajsA1 VAL 17 HG13 0.14 0.01 -0.08 -0.04 0.97 0.99 1ajsA1 VAL 17 HG23 -0.08 0.01 -0.08 -0.04 0.95 0.76 1ajsA1 PHE 18 H 0.28 0.13 -0.36 -0.55 8.34 7.84 1ajsA1 PHE 18 HA 0.03 0.09 0.58 -0.75 4.62 4.57 1ajsA1 PHE 18 HB2 0.02 0.03 0.10 -0.04 3.15 3.26 1ajsA1 PHE 18 HB3 0.02 0.07 -0.00 -0.04 3.06 3.11 1ajsA1 PHE 18 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 1ajsA1 PHE 18 HE2 0.09 -0.00 -0.04 -0.04 7.38 7.38 1ajsA1 PHE 18 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 1ajsA1 LYS 19 H 0.14 0.55 -0.04 -0.55 8.42 8.51 1ajsA1 LYS 19 HA 0.08 0.04 0.40 -0.75 4.32 4.09 1ajsA1 LYS 19 HB2 0.06 -0.03 0.01 -0.04 1.87 1.87 1ajsA1 LYS 19 HB3 0.07 0.02 0.05 -0.04 1.79 1.89 1ajsA1 LYS 19 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.40 1ajsA1 LYS 19 HG3 0.07 0.02 -0.31 -0.04 1.46 1.20 1ajsA1 LYS 19 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1ajsA1 LYS 19 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 1ajsA1 LYS 19 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 1ajsA1 LYS 19 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 1ajsA1 LEU 20 H 0.05 0.60 -0.16 -0.55 8.37 8.31 1ajsA1 LEU 20 HA 0.08 0.04 0.34 -0.75 4.35 4.06 1ajsA1 LEU 20 HB2 0.02 0.08 0.03 -0.04 1.64 1.72 1ajsA1 LEU 20 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.60 1ajsA1 LEU 20 HG 0.08 0.08 0.02 -0.04 1.64 1.77 1ajsA1 LEU 20 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 1ajsA1 LEU 20 HD23 0.21 0.00 -0.03 -0.04 0.89 1.03 1ajsA1 ILE 21 H -0.01 0.27 -0.46 -0.55 8.25 7.50 1ajsA1 ILE 21 HA -0.05 0.05 0.47 -0.75 4.18 3.89 1ajsA1 ILE 21 HB 0.01 0.13 0.10 -0.04 1.89 2.08 1ajsA1 ILE 21 HG12 -0.16 -0.08 0.03 -0.04 1.49 1.24 1ajsA1 ILE 21 HG13 -0.17 0.25 0.19 -0.04 1.21 1.44 1ajsA1 ILE 21 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1ajsA1 ILE 21 HD13 -0.39 -0.04 -0.01 -0.04 0.88 0.40 1ajsA1 ALA 22 H 0.04 0.37 -0.13 -0.55 8.40 8.13 1ajsA1 ALA 22 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1ajsA1 ALA 22 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 1ajsA1 ASP 23 H 0.01 0.58 0.03 -0.55 8.40 8.48 1ajsA1 ASP 23 HA 0.01 0.03 0.31 -0.75 4.63 4.23 1ajsA1 ASP 23 HB2 0.04 -0.02 0.07 -0.04 2.71 2.76 1ajsA1 ASP 23 HB3 0.17 0.03 -0.10 -0.04 2.70 2.76 1ajsA1 PHE 24 H -0.17 0.53 -0.30 -0.55 8.34 7.85 1ajsA1 PHE 24 HA -0.91 0.05 0.41 -0.75 4.62 3.42 1ajsA1 PHE 24 HB2 -0.98 -0.09 0.08 -0.04 3.15 2.12 1ajsA1 PHE 24 HB3 -0.34 0.07 0.14 -0.04 3.06 2.88 1ajsA1 PHE 24 HD2 -0.18 0.02 -0.15 -0.04 7.28 6.94 1ajsA1 PHE 24 HE2 0.01 -0.01 -0.33 -0.04 7.38 7.01 1ajsA1 PHE 24 HZ -0.01 0.10 -0.07 -0.04 7.32 7.29 1ajsA1 ARG 25 H -0.04 0.33 -0.32 -0.55 8.46 7.89 1ajsA1 ARG 25 HA -0.26 0.07 0.47 -0.75 4.34 3.87 1ajsA1 ARG 25 HB2 0.00 0.14 0.24 -0.04 1.90 2.24 1ajsA1 ARG 25 HB3 -0.04 -0.03 -0.04 -0.04 1.80 1.65 1ajsA1 ARG 25 HG2 -0.02 0.01 0.07 -0.04 1.67 1.70 1ajsA1 ARG 25 HG3 0.07 -0.02 0.04 -0.04 1.67 1.72 1ajsA1 ARG 25 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1ajsA1 ARG 25 HD3 0.02 -0.07 -0.00 -0.04 3.22 3.13 1ajsA1 GLU 26 H -0.09 0.41 -0.22 -0.55 8.60 8.15 1ajsA1 GLU 26 HA -0.06 0.04 0.50 -0.75 4.29 4.02 1ajsA1 GLU 26 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 1ajsA1 GLU 26 HB3 -0.02 -0.08 0.14 -0.04 1.99 1.98 1ajsA1 GLU 26 HG2 -0.02 0.16 -0.12 -0.04 2.34 2.32 1ajsA1 GLU 26 HG3 -0.00 -0.11 -0.04 -0.04 2.34 2.15 1ajsA1 ASP 27 H -0.22 0.27 -0.78 -0.55 8.40 7.12 1ajsA1 ASP 27 HA -0.01 0.04 0.75 -0.75 4.63 4.66 1ajsA1 ASP 27 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 1ajsA1 ASP 27 HB3 -0.18 0.13 0.18 -0.04 2.70 2.78 1ajsA1 PRO 28 HA -0.08 0.11 0.46 -0.51 4.44 4.43 1ajsA1 PRO 28 HB2 -0.05 -0.04 -0.01 -0.04 2.28 2.15 1ajsA1 PRO 28 HB3 -0.04 0.02 0.08 -0.04 2.02 2.03 1ajsA1 PRO 28 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.01 1ajsA1 PRO 28 HG3 -0.01 0.01 0.10 -0.04 2.03 2.08 1ajsA1 PRO 28 HD2 0.02 0.01 0.31 -0.04 3.68 3.98 1ajsA1 PRO 28 HD3 -0.02 0.48 0.39 -0.04 3.65 4.46 1ajsA1 ASP 29 H -0.06 0.06 -0.07 -0.55 8.40 7.79 1ajsA1 ASP 29 HA -0.16 0.03 0.40 -0.75 4.63 4.15 1ajsA1 ASP 29 HB2 -0.44 0.01 0.10 -0.04 2.71 2.34 1ajsA1 ASP 29 HB3 -0.32 0.03 0.04 -0.04 2.70 2.41 1ajsA1 PRO 30 HA -0.10 0.21 0.51 -0.51 4.44 4.55 1ajsA1 PRO 30 HB2 -0.10 -0.00 0.01 -0.04 2.28 2.16 1ajsA1 PRO 30 HB3 -0.08 0.03 0.15 -0.04 2.02 2.08 1ajsA1 PRO 30 HG2 -0.13 0.01 0.07 -0.04 2.03 1.94 1ajsA1 PRO 30 HG3 -0.09 0.01 0.09 -0.04 2.03 1.99 1ajsA1 PRO 30 HD2 -0.16 0.04 0.24 -0.04 3.68 3.75 1ajsA1 PRO 30 HD3 -0.10 0.18 0.22 -0.04 3.65 3.91 1ajsA1 ARG 31 H -0.19 0.06 -0.18 -0.55 8.46 7.59 1ajsA1 ARG 31 HA -0.28 0.14 0.66 -0.75 4.34 4.11 1ajsA1 ARG 31 HB2 -0.26 0.07 -0.03 -0.04 1.90 1.63 1ajsA1 ARG 31 HB3 -1.16 -0.00 0.10 -0.04 1.80 0.70 1ajsA1 ARG 31 HG2 -0.40 -0.02 0.01 -0.04 1.67 1.22 1ajsA1 ARG 31 HG3 -0.22 -0.09 -0.06 -0.04 1.67 1.27 1ajsA1 ARG 31 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 1ajsA1 ARG 31 HD3 -0.09 -0.04 0.00 -0.04 3.22 3.04 1ajsA1 LYS 32 H -0.04 0.13 -0.37 -0.55 8.42 7.59 1ajsA1 LYS 32 HA 0.30 0.33 0.51 -0.75 4.32 4.71 1ajsA1 LYS 32 HB2 0.39 -0.05 0.08 -0.04 1.87 2.24 1ajsA1 LYS 32 HB3 0.14 -0.07 0.08 -0.04 1.79 1.90 1ajsA1 LYS 32 HG2 -0.09 0.07 0.01 -0.04 1.46 1.41 1ajsA1 LYS 32 HG3 -0.07 -0.13 -0.13 -0.04 1.46 1.10 1ajsA1 LYS 32 HD2 -0.60 -0.07 0.09 -0.04 1.69 1.08 1ajsA1 LYS 32 HD3 -0.23 0.18 -0.01 -0.04 1.68 1.57 1ajsA1 LYS 32 HE2 -0.35 -0.08 0.03 -0.04 2.99 2.55 1ajsA1 LYS 32 HE3 -1.25 -0.20 -0.01 -0.04 2.99 1.49 1ajsA1 VAL 33 H 0.43 0.58 0.42 -0.55 8.24 9.12 1ajsA1 VAL 33 HA 0.23 0.11 0.77 -0.75 4.13 4.49 1ajsA1 VAL 33 HB 0.10 0.05 0.09 -0.04 2.12 2.31 1ajsA1 VAL 33 HG13 0.23 0.05 -0.17 -0.04 0.97 1.03 1ajsA1 VAL 33 HG23 0.09 -0.05 -0.24 -0.04 0.95 0.70 1ajsA1 ASN 34 H -0.30 0.27 0.13 -0.55 8.53 8.07 1ajsA1 ASN 34 HA -0.24 0.02 0.84 -0.75 4.76 4.63 1ajsA1 ASN 34 HB2 -2.58 0.09 0.03 -0.04 2.88 0.37 1ajsA1 ASN 34 HB3 -0.84 0.08 0.19 -0.04 2.79 2.17 1ajsA1 ASN 34 HD21 -0.26 -0.12 -0.05 -0.04 7.03 6.57 1ajsA1 ASN 34 HD22 -0.46 0.10 -0.01 -0.04 7.74 7.33 1ajsA1 LEU 35 H 0.00 0.72 0.33 -0.55 8.37 8.88 1ajsA1 LEU 35 HA -0.02 0.14 0.74 -0.75 4.35 4.45 1ajsA1 LEU 35 HB2 0.03 0.13 -0.02 -0.04 1.64 1.74 1ajsA1 LEU 35 HB3 0.03 -0.14 0.22 -0.04 1.64 1.72 1ajsA1 LEU 35 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 1ajsA1 LEU 35 HD13 -0.01 0.00 -0.33 -0.04 0.93 0.55 1ajsA1 LEU 35 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 1ajsA1 GLY 36 H -0.07 0.04 -0.24 -0.55 8.43 7.61 1ajsA1 GLY 36 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 1ajsA1 GLY 36 HA3 -0.02 -0.05 0.22 -0.51 4.01 3.64 1ajsA1 VAL 37 H -0.08 0.12 0.02 -0.55 8.24 7.75 1ajsA1 VAL 37 HA -0.00 -0.08 0.31 -0.75 4.13 3.60 1ajsA1 VAL 37 HB -0.21 0.06 0.05 -0.04 2.12 1.98 1ajsA1 VAL 37 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 1ajsA1 VAL 37 HG23 -0.18 -0.00 -0.15 -0.04 0.95 0.57 1ajsA1 GLY 38 H 0.18 0.03 0.05 -0.55 8.43 8.15 1ajsA1 GLY 38 HA2 0.17 0.17 0.45 -0.51 4.01 4.29 1ajsA1 GLY 38 HA3 0.36 -0.08 0.31 -0.51 4.01 4.10 1ajsA1 ALA 39 H -0.01 0.57 0.14 -0.55 8.40 8.55 1ajsA1 ALA 39 HA 0.04 0.01 0.67 -0.75 4.34 4.31 1ajsA1 ALA 39 HB3 -0.30 0.02 -0.10 -0.04 1.41 0.98 1ajsA1 TYR 40 H 0.39 0.06 0.11 -0.55 8.29 8.31 1ajsA1 TYR 40 HA 0.07 0.10 0.59 -0.75 4.56 4.56 1ajsA1 TYR 40 HB2 0.28 -0.05 0.09 -0.04 3.06 3.34 1ajsA1 TYR 40 HB3 0.32 -0.04 0.11 -0.04 2.98 3.34 1ajsA1 TYR 40 HD2 0.29 -0.07 -0.08 -0.04 7.15 7.25 1ajsA1 TYR 40 HE2 -0.12 0.00 -0.04 -0.04 6.85 6.65 1ajsA1 ARG 41 H -0.82 0.32 0.24 -0.55 8.46 7.65 1ajsA1 ARG 41 HA -0.16 0.19 0.66 -0.75 4.34 4.28 1ajsA1 ARG 41 HB2 -0.23 0.42 0.04 -0.04 1.90 2.10 1ajsA1 ARG 41 HB3 -0.15 -0.12 -0.12 -0.04 1.80 1.36 1ajsA1 ARG 41 HG2 -0.12 -0.07 -0.62 -0.04 1.67 0.83 1ajsA1 ARG 41 HG3 -0.11 0.05 -0.19 -0.04 1.67 1.37 1ajsA1 ARG 41 HD2 -0.04 0.11 -0.62 -0.04 3.22 2.62 1ajsA1 ARG 41 HD3 -0.03 0.02 -0.48 -0.04 3.22 2.69 1ajsA1 THR 42 H -0.14 0.59 0.22 -0.55 8.28 8.40 1ajsA1 THR 42 HA -0.29 0.14 0.57 -0.75 4.39 4.06 1ajsA1 THR 42 HB -0.18 -0.05 0.18 -0.04 4.32 4.23 1ajsA1 THR 42 HG23 -0.12 0.08 -0.05 -0.04 1.22 1.09 1ajsA1 ASP 43 H -0.14 0.16 0.21 -0.55 8.40 8.08 1ajsA1 ASP 43 HA -0.09 0.23 0.53 -0.75 4.63 4.54 1ajsA1 ASP 43 HB2 -0.08 0.06 0.19 -0.04 2.71 2.84 1ajsA1 ASP 43 HB3 -0.07 0.02 0.09 -0.04 2.70 2.71 1ajsA1 ASP 44 H -0.07 -0.02 -0.30 -0.55 8.40 7.46 1ajsA1 ASP 44 HA -0.03 0.14 0.55 -0.75 4.63 4.55 1ajsA1 ASP 44 HB2 -0.02 -0.06 -0.02 -0.04 2.71 2.57 1ajsA1 ASP 44 HB3 -0.01 0.09 0.09 -0.04 2.70 2.83 1ajsA1 CYS 45 H -0.08 0.43 -0.64 -0.55 8.50 7.66 1ajsA1 CYS 45 HA -0.07 0.19 0.18 -0.75 4.58 4.12 1ajsA1 CYS 45 HB2 -0.02 -0.07 -0.35 -0.04 2.97 2.49 1ajsA1 CYS 45 HB3 0.00 0.09 0.20 -0.04 2.97 3.22 1ajsA1 GLN 46 H -0.03 -0.13 -0.15 -0.55 8.47 7.61 1ajsA1 GLN 46 HA 0.03 0.29 0.87 -0.75 4.36 4.78 1ajsA1 GLN 46 HB2 0.06 -0.11 -0.03 -0.04 2.15 2.02 1ajsA1 GLN 46 HB3 0.07 0.09 0.06 -0.04 2.02 2.19 1ajsA1 GLN 46 HG2 0.01 -0.13 -0.35 -0.04 2.40 1.88 1ajsA1 GLN 46 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 1ajsA1 GLN 46 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1ajsA1 GLN 46 HE22 0.01 0.25 -0.06 -0.04 7.69 7.85 1ajsA1 PRO 47 HA 0.14 0.22 0.53 -0.51 4.44 4.81 1ajsA1 PRO 47 HB2 0.11 -0.03 -0.02 -0.04 2.28 2.30 1ajsA1 PRO 47 HB3 0.09 0.00 0.09 -0.04 2.02 2.16 1ajsA1 PRO 47 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1ajsA1 PRO 47 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1ajsA1 PRO 47 HD2 0.07 0.07 0.21 -0.04 3.68 3.99 1ajsA1 PRO 47 HD3 0.04 0.25 0.27 -0.04 3.65 4.17 1ajsA1 TRP 48 H 0.42 0.22 0.10 -0.55 7.97 8.16 1ajsA1 TRP 48 HA 0.11 0.19 0.92 -0.75 4.62 5.09 1ajsA1 TRP 48 HB2 0.28 0.03 -0.16 -0.04 3.23 3.33 1ajsA1 TRP 48 HB3 0.35 -0.04 0.03 -0.04 3.23 3.53 1ajsA1 TRP 48 HD1 0.09 0.04 0.01 -0.04 7.22 7.32 1ajsA1 TRP 48 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.19 1ajsA1 TRP 48 HE3 -0.11 -0.01 -0.07 -0.04 7.59 7.36 1ajsA1 TRP 48 HZ2 0.00 -0.01 0.03 -0.04 7.44 7.43 1ajsA1 TRP 48 HZ3 -0.21 0.16 0.04 -0.04 7.13 7.07 1ajsA1 TRP 48 HH2 -0.08 -0.02 0.09 -0.04 7.19 7.14 1ajsA1 VAL 49 H 0.04 0.21 0.02 -0.55 8.24 7.96 1ajsA1 VAL 49 HA -0.07 0.13 0.67 -0.75 4.13 4.10 1ajsA1 VAL 49 HB -0.05 0.00 0.10 -0.04 2.12 2.13 1ajsA1 VAL 49 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1ajsA1 VAL 49 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 1ajsA1 LEU 50 H -0.30 0.22 0.15 -0.55 8.37 7.89 1ajsA1 LEU 50 HA -1.45 0.16 0.39 -0.75 4.35 2.69 1ajsA1 LEU 50 HB2 -0.21 0.03 0.14 -0.04 1.64 1.56 1ajsA1 LEU 50 HB3 -0.30 -0.16 0.01 -0.04 1.64 1.15 1ajsA1 LEU 50 HG -0.65 0.03 -0.01 -0.04 1.64 0.97 1ajsA1 LEU 50 HD13 -0.17 0.06 -0.12 -0.04 0.93 0.66 1ajsA1 LEU 50 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.81 1ajsA1 PRO 51 HA -0.10 0.11 0.41 -0.51 4.44 4.35 1ajsA1 PRO 51 HB2 -0.04 -0.01 0.08 -0.04 2.28 2.26 1ajsA1 PRO 51 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1ajsA1 PRO 51 HG2 0.17 0.07 0.10 -0.04 2.03 2.32 1ajsA1 PRO 51 HG3 0.07 0.10 0.12 -0.04 2.03 2.29 1ajsA1 PRO 51 HD2 -0.55 0.07 0.22 -0.04 3.68 3.37 1ajsA1 PRO 51 HD3 -1.36 0.22 0.22 -0.04 3.65 2.69 1ajsA1 VAL 52 H -0.10 0.15 -0.18 -0.55 8.24 7.56 1ajsA1 VAL 52 HA -0.01 0.09 0.49 -0.75 4.13 3.94 1ajsA1 VAL 52 HB 0.01 0.01 -0.01 -0.04 2.12 2.10 1ajsA1 VAL 52 HG13 0.05 0.00 -0.05 -0.04 0.97 0.94 1ajsA1 VAL 52 HG23 0.05 0.05 0.03 -0.04 0.95 1.04 1ajsA1 VAL 53 H -0.08 0.15 -0.31 -0.55 8.24 7.45 1ajsA1 VAL 53 HA 0.01 0.02 0.46 -0.75 4.13 3.86 1ajsA1 VAL 53 HB -0.07 0.14 0.12 -0.04 2.12 2.27 1ajsA1 VAL 53 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1ajsA1 VAL 53 HG23 0.11 0.04 0.03 -0.04 0.95 1.09 1ajsA1 ARG 54 H -0.08 0.55 -0.12 -0.55 8.46 8.26 1ajsA1 ARG 54 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1ajsA1 ARG 54 HB2 -0.05 0.08 0.08 -0.04 1.90 1.97 1ajsA1 ARG 54 HB3 -0.02 0.00 -0.04 -0.04 1.80 1.71 1ajsA1 ARG 54 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1ajsA1 ARG 54 HG3 -0.06 -0.00 -0.09 -0.04 1.67 1.48 1ajsA1 ARG 54 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 1ajsA1 ARG 54 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1ajsA1 LYS 55 H -0.02 0.43 -0.31 -0.55 8.42 7.96 1ajsA1 LYS 55 HA -0.00 0.02 0.40 -0.75 4.32 3.99 1ajsA1 LYS 55 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 1ajsA1 LYS 55 HB3 0.00 0.15 0.20 -0.04 1.79 2.10 1ajsA1 LYS 55 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.24 1ajsA1 LYS 55 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1ajsA1 LYS 55 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ajsA1 LYS 55 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.60 1ajsA1 LYS 55 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1ajsA1 LYS 55 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1ajsA1 VAL 56 H -0.01 0.59 -0.01 -0.55 8.24 8.26 1ajsA1 VAL 56 HA -0.01 0.01 0.48 -0.75 4.13 3.86 1ajsA1 VAL 56 HB -0.01 0.05 0.16 -0.04 2.12 2.28 1ajsA1 VAL 56 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 1ajsA1 VAL 56 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1ajsA1 GLU 57 H -0.02 0.67 -0.15 -0.55 8.60 8.55 1ajsA1 GLU 57 HA -0.03 -0.02 0.40 -0.75 4.29 3.89 1ajsA1 GLU 57 HB2 -0.02 0.15 0.14 -0.04 2.09 2.33 1ajsA1 GLU 57 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.85 1ajsA1 GLU 57 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 1ajsA1 GLU 57 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1ajsA1 GLN 58 H -0.01 0.48 -0.21 -0.55 8.47 8.19 1ajsA1 GLN 58 HA -0.01 0.03 0.47 -0.75 4.36 4.10 1ajsA1 GLN 58 HB2 -0.00 0.12 0.12 -0.04 2.15 2.34 1ajsA1 GLN 58 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 1ajsA1 GLN 58 HG2 -0.00 0.23 0.09 -0.04 2.40 2.68 1ajsA1 GLN 58 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1ajsA1 GLN 58 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 1ajsA1 GLN 58 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 1ajsA1 ARG 59 H -0.01 0.40 -0.20 -0.55 8.46 8.10 1ajsA1 ARG 59 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1ajsA1 ARG 59 HB2 -0.01 0.08 0.17 -0.04 1.90 2.10 1ajsA1 ARG 59 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.71 1ajsA1 ARG 59 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.61 1ajsA1 ARG 59 HG3 -0.00 0.16 0.06 -0.04 1.67 1.85 1ajsA1 ARG 59 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1ajsA1 ARG 59 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1ajsA1 ILE 60 H -0.02 0.63 -0.09 -0.55 8.25 8.22 1ajsA1 ILE 60 HA -0.03 -0.01 0.38 -0.75 4.18 3.77 1ajsA1 ILE 60 HB -0.03 0.08 0.17 -0.04 1.89 2.07 1ajsA1 ILE 60 HG12 -0.05 -0.05 -0.03 -0.04 1.49 1.32 1ajsA1 ILE 60 HG13 -0.04 0.08 0.02 -0.04 1.21 1.22 1ajsA1 ILE 60 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1ajsA1 ILE 60 HD13 -0.06 -0.03 -0.18 -0.04 0.88 0.57 1ajsA1 ALA 61 H -0.02 0.62 -0.15 -0.55 8.40 8.31 1ajsA1 ALA 61 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1ajsA1 ALA 61 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 1ajsA1 ASN 62 H -0.01 0.38 -0.51 -0.55 8.53 7.84 1ajsA1 ASN 62 HA -0.01 0.10 0.71 -0.75 4.76 4.81 1ajsA1 ASN 62 HB2 -0.01 0.10 0.10 -0.04 2.88 3.04 1ajsA1 ASN 62 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.80 1ajsA1 ASN 62 HD21 -0.00 -0.09 -0.04 -0.04 7.03 6.86 1ajsA1 ASN 62 HD22 -0.00 0.19 -0.01 -0.04 7.74 7.88 1ajsA1 ASN 63 H -0.02 0.56 -0.32 -0.55 8.53 8.19 1ajsA1 ASN 63 HA -0.02 0.02 0.80 -0.75 4.76 4.80 1ajsA1 ASN 63 HB2 -0.02 0.12 0.06 -0.04 2.88 2.99 1ajsA1 ASN 63 HB3 -0.04 0.12 0.26 -0.04 2.79 3.10 1ajsA1 ASN 63 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.88 1ajsA1 ASN 63 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.67 1ajsA1 SER 64 H -0.02 0.27 0.12 -0.55 8.46 8.28 1ajsA1 SER 64 HA -0.03 0.15 0.37 -0.75 4.49 4.23 1ajsA1 SER 64 HB2 -0.02 -0.02 0.12 -0.04 3.95 4.00 1ajsA1 SER 64 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90 1ajsA1 SER 65 H -0.03 0.02 -0.33 -0.55 8.46 7.57 1ajsA1 SER 65 HA -0.03 0.09 0.48 -0.75 4.49 4.28 1ajsA1 SER 65 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 1ajsA1 SER 65 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 1ajsA1 LEU 66 H -0.06 0.40 -0.31 -0.55 8.37 7.85 1ajsA1 LEU 66 HA -0.08 0.03 0.75 -0.75 4.35 4.30 1ajsA1 LEU 66 HB2 -0.11 0.15 0.10 -0.04 1.64 1.74 1ajsA1 LEU 66 HB3 -0.14 0.00 0.02 -0.04 1.64 1.48 1ajsA1 LEU 66 HG -0.06 -0.04 0.01 -0.04 1.64 1.51 1ajsA1 LEU 66 HD13 -0.07 0.03 0.05 -0.04 0.93 0.89 1ajsA1 LEU 66 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.74 1ajsA1 ASN 67 H -0.12 0.10 0.18 -0.55 8.53 8.15 1ajsA1 ASN 67 HA -0.16 0.24 0.78 -0.75 4.76 4.87 1ajsA1 ASN 67 HB2 -0.05 -0.11 0.17 -0.04 2.88 2.84 1ajsA1 ASN 67 HB3 -0.06 0.12 -0.07 -0.04 2.79 2.74 1ajsA1 ASN 67 HD21 -0.02 0.01 0.00 -0.04 7.03 6.97 1ajsA1 ASN 67 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 1ajsA1 HIS 68 H -0.02 0.15 0.10 -0.55 8.41 8.09 1ajsA1 HIS 68 HA -0.05 0.24 0.90 -0.75 4.63 4.96 1ajsA1 HIS 68 HB2 -0.06 -0.00 0.06 -0.04 3.26 3.22 1ajsA1 HIS 68 HB3 -0.08 0.01 0.17 -0.04 3.20 3.25 1ajsA1 HIS 68 HD2 -0.04 0.02 -0.06 -0.04 6.97 6.84 1ajsA1 HIS 68 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.56 1ajsA1 GLU 69 H -0.03 0.01 -0.14 -0.55 8.60 7.89 1ajsA1 GLU 69 HA -0.11 0.05 0.46 -0.75 4.29 3.95 1ajsA1 GLU 69 HB2 -0.00 0.01 0.02 -0.04 2.09 2.07 1ajsA1 GLU 69 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1ajsA1 GLU 69 HG2 -0.02 -0.13 0.05 -0.04 2.34 2.19 1ajsA1 GLU 69 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1ajsA1 TYR 70 H -0.12 0.05 0.14 -0.55 8.29 7.81 1ajsA1 TYR 70 HA 0.03 0.04 0.33 -0.75 4.56 4.20 1ajsA1 TYR 70 HB2 0.02 -0.09 0.05 -0.04 3.06 3.00 1ajsA1 TYR 70 HB3 0.03 0.22 -0.09 -0.04 2.98 3.10 1ajsA1 TYR 70 HD2 0.03 -0.00 0.02 -0.04 7.15 7.15 1ajsA1 TYR 70 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 1ajsA1 LEU 71 H 0.16 0.12 0.12 -0.55 8.37 8.22 1ajsA1 LEU 71 HA 0.06 0.05 0.52 -0.75 4.35 4.23 1ajsA1 LEU 71 HB2 0.07 0.13 0.02 -0.04 1.64 1.81 1ajsA1 LEU 71 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1ajsA1 LEU 71 HG 0.04 0.04 -0.01 -0.04 1.64 1.66 1ajsA1 LEU 71 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1ajsA1 LEU 71 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1ajsA1 PRO 72 HA 0.04 0.10 0.42 -0.51 4.44 4.48 1ajsA1 PRO 72 HB2 0.04 -0.06 0.01 -0.04 2.28 2.23 1ajsA1 PRO 72 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1ajsA1 PRO 72 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1ajsA1 PRO 72 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 1ajsA1 PRO 72 HD2 0.04 0.01 -0.04 -0.04 3.68 3.65 1ajsA1 PRO 72 HD3 0.04 0.16 0.18 -0.04 3.65 3.99 1ajsA1 ILE 73 H 0.02 0.12 0.19 -0.55 8.25 8.03 1ajsA1 ILE 73 HA 0.05 0.22 0.50 -0.75 4.18 4.20 1ajsA1 ILE 73 HB 0.01 -0.11 0.16 -0.04 1.89 1.90 1ajsA1 ILE 73 HG12 -0.03 0.25 0.15 -0.04 1.49 1.82 1ajsA1 ILE 73 HG13 -0.01 -0.11 0.17 -0.04 1.21 1.21 1ajsA1 ILE 73 HG23 -0.01 0.07 -0.03 -0.04 0.93 0.91 1ajsA1 ILE 73 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 1ajsA1 LEU 74 H 0.04 0.03 -0.14 -0.55 8.37 7.77 1ajsA1 LEU 74 HA 0.10 0.15 0.56 -0.75 4.35 4.41 1ajsA1 LEU 74 HB2 0.04 -0.00 0.03 -0.04 1.64 1.66 1ajsA1 LEU 74 HB3 0.05 0.03 0.20 -0.04 1.64 1.88 1ajsA1 LEU 74 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 1ajsA1 LEU 74 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1ajsA1 LEU 74 HD23 0.02 0.04 -0.07 -0.04 0.89 0.84 1ajsA1 GLY 75 H 0.07 0.26 -0.51 -0.55 8.43 7.71 1ajsA1 GLY 75 HA2 0.06 0.16 0.20 -0.51 4.01 3.92 1ajsA1 GLY 75 HA3 0.09 0.06 0.68 -0.51 4.01 4.33 1ajsA1 LEU 76 H 0.03 0.15 0.11 -0.55 8.37 8.11 1ajsA1 LEU 76 HA 0.03 0.08 0.51 -0.75 4.35 4.22 1ajsA1 LEU 76 HB2 -0.03 0.13 0.12 -0.04 1.64 1.82 1ajsA1 LEU 76 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1ajsA1 LEU 76 HG 0.03 -0.24 -0.09 -0.04 1.64 1.30 1ajsA1 LEU 76 HD13 -0.01 0.04 0.04 -0.04 0.93 0.96 1ajsA1 LEU 76 HD23 -0.03 0.04 -0.11 -0.04 0.89 0.74 1ajsA1 ALA 77 H 0.03 0.22 0.24 -0.55 8.40 8.34 1ajsA1 ALA 77 HA 0.03 0.13 0.29 -0.75 4.34 4.04 1ajsA1 ALA 77 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1ajsA1 GLU 78 H 0.01 0.12 -0.11 -0.55 8.60 8.08 1ajsA1 GLU 78 HA -0.02 0.12 0.35 -0.75 4.29 3.98 1ajsA1 GLU 78 HB2 -0.00 -0.01 -0.07 -0.04 2.09 1.96 1ajsA1 GLU 78 HB3 -0.02 0.08 0.01 -0.04 1.99 2.02 1ajsA1 GLU 78 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.35 1ajsA1 GLU 78 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1ajsA1 PHE 79 H 0.11 0.10 -0.42 -0.55 8.34 7.58 1ajsA1 PHE 79 HA -0.16 0.06 0.47 -0.75 4.62 4.24 1ajsA1 PHE 79 HB2 -0.17 0.09 0.04 -0.04 3.15 3.07 1ajsA1 PHE 79 HB3 -0.10 0.08 0.10 -0.04 3.06 3.09 1ajsA1 PHE 79 HD2 -0.24 0.05 -0.07 -0.04 7.28 6.98 1ajsA1 PHE 79 HE2 -0.53 0.03 -0.08 -0.04 7.38 6.75 1ajsA1 PHE 79 HZ -0.02 -0.06 -0.36 -0.04 7.32 6.84 1ajsA1 ARG 80 H 0.08 0.58 -0.09 -0.55 8.46 8.47 1ajsA1 ARG 80 HA -0.24 -0.04 0.26 -0.75 4.34 3.57 1ajsA1 ARG 80 HB2 0.01 0.10 0.04 -0.04 1.90 2.01 1ajsA1 ARG 80 HB3 -0.01 -0.03 -0.10 -0.04 1.80 1.62 1ajsA1 ARG 80 HG2 0.13 -0.09 -0.24 -0.04 1.67 1.42 1ajsA1 ARG 80 HG3 0.27 -0.09 -0.07 -0.04 1.67 1.73 1ajsA1 ARG 80 HD2 0.10 0.08 -0.46 -0.04 3.22 2.90 1ajsA1 ARG 80 HD3 0.08 -0.03 -0.64 -0.04 3.22 2.58 1ajsA1 THR 81 H -0.08 0.57 -0.21 -0.55 8.28 8.02 1ajsA1 THR 81 HA -0.07 0.05 0.41 -0.75 4.39 4.03 1ajsA1 THR 81 HB -0.05 0.02 0.07 -0.04 4.32 4.31 1ajsA1 THR 81 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.98 1ajsA1 CYS 82 H -0.15 0.55 -0.15 -0.55 8.50 8.20 1ajsA1 CYS 82 HA -0.08 0.03 0.36 -0.75 4.58 4.14 1ajsA1 CYS 82 HB2 -0.22 0.06 0.13 -0.04 2.97 2.90 1ajsA1 CYS 82 HB3 -0.12 -0.07 -0.10 -0.04 2.97 2.64 1ajsA1 ALA 83 H -0.43 0.67 -0.30 -0.55 8.40 7.79 1ajsA1 ALA 83 HA -0.01 -0.01 0.32 -0.75 4.34 3.89 1ajsA1 ALA 83 HB3 -0.47 -0.00 -0.07 -0.04 1.41 0.83 1ajsA1 SER 84 H -0.12 0.59 -0.20 -0.55 8.46 8.19 1ajsA1 SER 84 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 1ajsA1 SER 84 HB2 -0.05 0.13 0.03 -0.04 3.95 4.02 1ajsA1 SER 84 HB3 -0.03 -0.03 -0.11 -0.04 3.93 3.72 1ajsA1 ARG 85 H -0.04 0.55 -0.28 -0.55 8.46 8.14 1ajsA1 ARG 85 HA -0.01 0.05 0.26 -0.75 4.34 3.89 1ajsA1 ARG 85 HB2 -0.04 0.19 0.04 -0.04 1.90 2.05 1ajsA1 ARG 85 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 1ajsA1 ARG 85 HG2 -0.02 -0.17 -0.22 -0.04 1.67 1.22 1ajsA1 ARG 85 HG3 -0.03 0.07 -0.10 -0.04 1.67 1.57 1ajsA1 ARG 85 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.03 1ajsA1 ARG 85 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1ajsA1 LEU 86 H 0.05 0.51 -0.29 -0.55 8.37 8.10 1ajsA1 LEU 86 HA 0.16 -0.03 0.36 -0.75 4.35 4.09 1ajsA1 LEU 86 HB2 0.24 0.05 0.05 -0.04 1.64 1.94 1ajsA1 LEU 86 HB3 0.21 0.15 0.08 -0.04 1.64 2.04 1ajsA1 LEU 86 HG 0.25 -0.01 -0.26 -0.04 1.64 1.58 1ajsA1 LEU 86 HD13 0.53 -0.02 -0.04 -0.04 0.93 1.36 1ajsA1 LEU 86 HD23 0.51 -0.02 -0.10 -0.04 0.89 1.24 1ajsA1 ALA 87 H 0.05 0.37 -0.26 -0.55 8.40 8.01 1ajsA1 ALA 87 HA 0.01 -0.00 0.52 -0.75 4.34 4.12 1ajsA1 ALA 87 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.35 1ajsA1 LEU 88 H -0.01 0.55 -0.09 -0.55 8.37 8.28 1ajsA1 LEU 88 HA -0.06 0.07 0.58 -0.75 4.35 4.19 1ajsA1 LEU 88 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.61 1ajsA1 LEU 88 HB3 -0.03 -0.11 0.01 -0.04 1.64 1.47 1ajsA1 LEU 88 HG -0.03 0.12 -0.02 -0.04 1.64 1.67 1ajsA1 LEU 88 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1ajsA1 LEU 88 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 1ajsA1 GLY 89 H 0.01 0.62 -0.18 -0.55 8.43 8.34 1ajsA1 GLY 89 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 1ajsA1 GLY 89 HA3 0.01 0.09 0.52 -0.51 4.01 4.12 1ajsA1 ASP 90 H -0.00 0.14 0.10 -0.55 8.40 8.09 1ajsA1 ASP 90 HA -0.02 0.09 0.34 -0.75 4.63 4.28 1ajsA1 ASP 90 HB2 -0.02 0.00 0.05 -0.04 2.71 2.70 1ajsA1 ASP 90 HB3 -0.04 0.05 0.07 -0.04 2.70 2.74 1ajsA1 ASP 91 H -0.00 0.01 -0.35 -0.55 8.40 7.51 1ajsA1 ASP 91 HA -0.01 0.18 0.55 -0.75 4.63 4.60 1ajsA1 ASP 91 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1ajsA1 ASP 91 HB3 0.00 -0.02 -0.01 -0.04 2.70 2.63 1ajsA1 SER 92 H -0.01 0.50 -0.41 -0.55 8.46 8.00 1ajsA1 SER 92 HA -0.02 0.11 0.41 -0.75 4.49 4.25 1ajsA1 SER 92 HB2 -0.02 0.38 -0.02 -0.04 3.95 4.24 1ajsA1 SER 92 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.80 1ajsA1 PRO 93 HA -0.01 0.10 0.47 -0.51 4.44 4.49 1ajsA1 PRO 93 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 1ajsA1 PRO 93 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ajsA1 PRO 93 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1ajsA1 PRO 93 HG3 -0.02 0.10 0.08 -0.04 2.03 2.14 1ajsA1 PRO 93 HD2 -0.03 0.08 0.22 -0.04 3.68 3.92 1ajsA1 PRO 93 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 1ajsA1 ALA 94 H -0.01 0.17 -0.20 -0.55 8.40 7.81 1ajsA1 ALA 94 HA -0.00 0.15 0.29 -0.75 4.34 4.02 1ajsA1 ALA 94 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.33 1ajsA1 LEU 95 H -0.01 0.16 -0.48 -0.55 8.37 7.48 1ajsA1 LEU 95 HA -0.01 0.02 0.43 -0.75 4.35 4.04 1ajsA1 LEU 95 HB2 -0.01 0.19 -0.01 -0.04 1.64 1.77 1ajsA1 LEU 95 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.52 1ajsA1 LEU 95 HG -0.02 -0.07 -0.14 -0.04 1.64 1.37 1ajsA1 LEU 95 HD13 -0.02 0.03 -0.14 -0.04 0.93 0.76 1ajsA1 LEU 95 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.67 1ajsA1 GLN 96 H -0.01 0.40 -0.22 -0.55 8.47 8.10 1ajsA1 GLN 96 HA -0.01 0.03 0.38 -0.75 4.36 4.01 1ajsA1 GLN 96 HB2 -0.01 0.06 -0.02 -0.04 2.15 2.15 1ajsA1 GLN 96 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.97 1ajsA1 GLN 96 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.26 1ajsA1 GLN 96 HG3 -0.01 0.29 0.07 -0.04 2.39 2.70 1ajsA1 GLN 96 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1ajsA1 GLN 96 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.58 1ajsA1 GLU 97 H -0.00 0.62 -0.22 -0.55 8.60 8.45 1ajsA1 GLU 97 HA -0.00 0.10 0.58 -0.75 4.29 4.21 1ajsA1 GLU 97 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1ajsA1 GLU 97 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1ajsA1 GLU 97 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1ajsA1 GLU 97 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1ajsA1 LYS 98 H -0.00 0.30 -0.81 -0.55 8.42 7.36 1ajsA1 LYS 98 HA -0.01 0.04 0.32 -0.75 4.32 3.92 1ajsA1 LYS 98 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 1ajsA1 LYS 98 HB3 -0.00 -0.08 0.19 -0.04 1.79 1.85 1ajsA1 LYS 98 HG2 -0.01 0.17 -0.05 -0.04 1.46 1.53 1ajsA1 LYS 98 HG3 -0.00 0.05 -0.26 -0.04 1.46 1.21 1ajsA1 LYS 98 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1ajsA1 LYS 98 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 1ajsA1 LYS 98 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1ajsA1 LYS 98 HE3 -0.01 0.07 0.01 -0.04 2.99 3.03 1ajsA1 ARG 99 H 0.00 0.61 -0.13 -0.55 8.46 8.39 1ajsA1 ARG 99 HA 0.01 0.15 0.82 -0.75 4.34 4.57 1ajsA1 ARG 99 HB2 0.02 -0.02 -0.15 -0.04 1.90 1.72 1ajsA1 ARG 99 HB3 0.01 -0.05 -0.41 -0.04 1.80 1.32 1ajsA1 ARG 99 HG2 0.01 -0.00 -0.15 -0.04 1.67 1.49 1ajsA1 ARG 99 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1ajsA1 ARG 99 HD2 0.02 0.15 -0.22 -0.04 3.22 3.13 1ajsA1 ARG 99 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1ajsA1 VAL 100 H -0.00 0.18 -0.31 -0.55 8.24 7.56 1ajsA1 VAL 100 HA 0.01 0.39 0.97 -0.75 4.13 4.75 1ajsA1 VAL 100 HB -0.01 -0.04 -0.07 -0.04 2.12 1.96 1ajsA1 VAL 100 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1ajsA1 VAL 100 HG23 -0.00 0.00 -0.37 -0.04 0.95 0.54 1ajsA1 GLY 101 H -0.01 0.63 0.36 -0.55 8.43 8.86 1ajsA1 GLY 101 HA2 -0.02 0.15 0.76 -0.51 4.01 4.39 1ajsA1 GLY 101 HA3 -0.03 0.02 0.27 -0.51 4.01 3.75 1ajsA1 GLY 102 H -0.02 0.28 0.15 -0.55 8.43 8.30 1ajsA1 GLY 102 HA2 -0.02 0.37 0.86 -0.51 4.01 4.71 1ajsA1 GLY 102 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 1ajsA1 VAL 103 H 0.03 0.43 0.20 -0.55 8.24 8.35 1ajsA1 VAL 103 HA 0.07 0.26 0.96 -0.75 4.13 4.67 1ajsA1 VAL 103 HB 0.05 -0.12 0.16 -0.04 2.12 2.16 1ajsA1 VAL 103 HG13 0.12 0.05 -0.09 -0.04 0.97 1.01 1ajsA1 VAL 103 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1ajsA1 GLN 104 H 0.16 0.65 0.23 -0.55 8.47 8.96 1ajsA1 GLN 104 HA 0.34 0.04 0.62 -0.75 4.36 4.61 1ajsA1 GLN 104 HB2 0.27 -0.10 0.17 -0.04 2.15 2.44 1ajsA1 GLN 104 HB3 0.11 0.11 0.12 -0.04 2.02 2.32 1ajsA1 GLN 104 HG2 -0.11 0.10 -0.14 -0.04 2.40 2.20 1ajsA1 GLN 104 HG3 -0.33 -0.02 0.14 -0.04 2.39 2.14 1ajsA1 GLN 104 HE21 -0.25 0.21 0.05 -0.04 6.97 6.93 1ajsA1 GLN 104 HE22 -0.31 0.04 0.03 -0.04 7.69 7.40 1ajsA1 SER 105 H 0.12 0.51 0.19 -0.55 8.46 8.73 1ajsA1 SER 105 HA 0.11 0.23 0.65 -0.75 4.49 4.72 1ajsA1 SER 105 HB2 0.37 -0.08 -0.37 -0.04 3.95 3.83 1ajsA1 SER 105 HB3 0.31 0.17 -0.46 -0.04 3.93 3.91 1ajsA1 LEU 106 H -0.70 0.17 0.01 -0.55 8.37 7.30 1ajsA1 LEU 106 HA -0.34 0.39 0.69 -0.75 4.35 4.34 1ajsA1 LEU 106 HB2 -0.91 -0.02 0.19 -0.04 1.64 0.85 1ajsA1 LEU 106 HB3 -0.32 -0.04 0.13 -0.04 1.64 1.37 1ajsA1 LEU 106 HG -0.69 0.05 0.03 -0.04 1.64 1.00 1ajsA1 LEU 106 HD13 -0.33 0.05 0.07 -0.04 0.93 0.68 1ajsA1 LEU 106 HD23 -1.82 0.02 -0.11 -0.04 0.89 -1.06 1ajsA1 GLY 107 H -0.09 0.43 -0.45 -0.55 8.43 7.78 1ajsA1 GLY 107 HA2 0.01 0.07 -0.16 -0.51 4.01 3.43 1ajsA1 GLY 107 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 1ajsA1 GLY 108 H -0.01 0.08 0.12 -0.55 8.43 8.08 1ajsA1 GLY 108 HA2 0.05 0.18 0.21 -0.51 4.01 3.94 1ajsA1 GLY 108 HA3 -0.03 0.02 0.16 -0.51 4.01 3.65 1ajsA1 THR 109 H 0.12 0.06 -0.13 -0.55 8.28 7.78 1ajsA1 THR 109 HA 0.29 0.07 0.37 -0.75 4.39 4.37 1ajsA1 THR 109 HB 0.16 0.10 0.04 -0.04 4.32 4.58 1ajsA1 THR 109 HG23 0.16 0.03 -0.11 -0.04 1.22 1.26 1ajsA1 GLY 110 H 0.10 0.51 -0.26 -0.55 8.43 8.23 1ajsA1 GLY 110 HA2 0.33 0.09 0.36 -0.51 4.01 4.28 1ajsA1 GLY 110 HA3 0.15 -0.04 0.21 -0.51 4.01 3.82 1ajsA1 ALA 111 H 0.16 0.33 -0.50 -0.55 8.40 7.85 1ajsA1 ALA 111 HA 0.22 0.08 0.31 -0.75 4.34 4.20 1ajsA1 ALA 111 HB3 0.16 0.00 -0.09 -0.04 1.41 1.45 1ajsA1 LEU 112 H 0.19 0.52 -0.19 -0.55 8.37 8.33 1ajsA1 LEU 112 HA 0.22 0.01 0.34 -0.75 4.35 4.17 1ajsA1 LEU 112 HB2 0.17 0.10 0.14 -0.04 1.64 2.02 1ajsA1 LEU 112 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1ajsA1 LEU 112 HG 0.15 -0.02 0.01 -0.04 1.64 1.73 1ajsA1 LEU 112 HD13 0.42 -0.04 -0.12 -0.04 0.93 1.15 1ajsA1 LEU 112 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.61 1ajsA1 ARG 113 H 0.15 0.53 -0.19 -0.55 8.46 8.40 1ajsA1 ARG 113 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1ajsA1 ARG 113 HB2 0.10 -0.04 0.05 -0.04 1.90 1.98 1ajsA1 ARG 113 HB3 0.19 0.04 0.10 -0.04 1.80 2.10 1ajsA1 ARG 113 HG2 0.08 -0.01 -0.07 -0.04 1.67 1.64 1ajsA1 ARG 113 HG3 0.04 0.02 -0.31 -0.04 1.67 1.39 1ajsA1 ARG 113 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.20 1ajsA1 ARG 113 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 1ajsA1 ILE 114 H 0.19 0.55 -0.13 -0.55 8.25 8.32 1ajsA1 ILE 114 HA 0.05 0.06 0.40 -0.75 4.18 3.94 1ajsA1 ILE 114 HB 0.16 0.03 0.09 -0.04 1.89 2.13 1ajsA1 ILE 114 HG12 0.29 0.22 0.05 -0.04 1.49 2.00 1ajsA1 ILE 114 HG13 0.14 -0.02 -0.06 -0.04 1.21 1.22 1ajsA1 ILE 114 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.78 1ajsA1 ILE 114 HD13 -0.46 -0.01 -0.12 -0.04 0.88 0.25 1ajsA1 GLY 115 H 0.25 0.49 -0.22 -0.55 8.43 8.41 1ajsA1 GLY 115 HA2 0.15 -0.00 0.37 -0.51 4.01 4.01 1ajsA1 GLY 115 HA3 0.46 0.03 0.24 -0.51 4.01 4.23 1ajsA1 ALA 116 H 0.26 0.58 -0.15 -0.55 8.40 8.54 1ajsA1 ALA 116 HA 0.48 0.01 0.37 -0.75 4.34 4.44 1ajsA1 ALA 116 HB3 -0.38 0.02 0.03 -0.04 1.41 1.04 1ajsA1 GLU 117 H 0.14 0.55 -0.17 -0.55 8.60 8.57 1ajsA1 GLU 117 HA 0.03 0.09 0.40 -0.75 4.29 4.06 1ajsA1 GLU 117 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 1ajsA1 GLU 117 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 1ajsA1 GLU 117 HG2 0.02 0.12 0.06 -0.04 2.34 2.49 1ajsA1 GLU 117 HG3 -0.01 -0.08 -0.05 -0.04 2.34 2.15 1ajsA1 PHE 118 H 0.36 0.53 -0.20 -0.55 8.34 8.47 1ajsA1 PHE 118 HA 0.27 0.01 0.42 -0.75 4.62 4.56 1ajsA1 PHE 118 HB2 0.18 -0.01 0.06 -0.04 3.15 3.33 1ajsA1 PHE 118 HB3 0.32 0.11 0.13 -0.04 3.06 3.58 1ajsA1 PHE 118 HD2 0.30 0.03 -0.22 -0.04 7.28 7.34 1ajsA1 PHE 118 HE2 0.09 0.01 -0.07 -0.04 7.38 7.37 1ajsA1 PHE 118 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.27 1ajsA1 LEU 119 H 0.52 0.62 -0.06 -0.55 8.37 8.90 1ajsA1 LEU 119 HA 0.30 -0.07 0.48 -0.75 4.35 4.31 1ajsA1 LEU 119 HB2 0.50 0.09 0.10 -0.04 1.64 2.29 1ajsA1 LEU 119 HB3 0.23 0.02 -0.00 -0.04 1.64 1.84 1ajsA1 LEU 119 HG 0.41 0.09 0.04 -0.04 1.64 2.15 1ajsA1 LEU 119 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.86 1ajsA1 LEU 119 HD23 -0.77 -0.02 -0.05 -0.04 0.89 0.01 1ajsA1 ALA 120 H 0.17 0.53 -0.25 -0.55 8.40 8.31 1ajsA1 ALA 120 HA -0.24 0.13 0.34 -0.75 4.34 3.82 1ajsA1 ALA 120 HB3 -0.45 -0.00 0.03 -0.04 1.41 0.94 1ajsA1 ARG 121 H -0.20 0.32 -0.51 -0.55 8.46 7.52 1ajsA1 ARG 121 HA -0.47 0.11 1.09 -0.75 4.34 4.31 1ajsA1 ARG 121 HB2 -0.62 0.13 0.15 -0.04 1.90 1.52 1ajsA1 ARG 121 HB3 -1.74 -0.10 -0.10 -0.04 1.80 -0.18 1ajsA1 ARG 121 HG2 -0.50 -0.08 0.02 -0.04 1.67 1.07 1ajsA1 ARG 121 HG3 -0.33 0.05 -0.13 -0.04 1.67 1.22 1ajsA1 ARG 121 HD2 -0.14 0.02 -0.05 -0.04 3.22 3.01 1ajsA1 ARG 121 HD3 -0.16 -0.09 -0.04 -0.04 3.22 2.90 1ajsA1 TRP 122 H -0.25 0.48 0.16 -0.55 7.97 7.82 1ajsA1 TRP 122 HA -0.15 0.21 1.09 -0.75 4.62 5.02 1ajsA1 TRP 122 HB2 -1.01 0.05 0.01 -0.04 3.23 2.23 1ajsA1 TRP 122 HB3 -0.23 -0.09 0.13 -0.04 3.23 3.00 1ajsA1 TRP 122 HD1 -1.08 0.03 0.01 -0.04 7.22 6.14 1ajsA1 TRP 122 HE1 -0.12 -0.01 -0.03 -0.04 10.20 10.00 1ajsA1 TRP 122 HE3 -0.09 0.02 0.08 -0.04 7.59 7.55 1ajsA1 TRP 122 HZ2 -0.05 -0.02 -0.01 -0.04 7.44 7.32 1ajsA1 TRP 122 HZ3 -0.05 -0.04 0.01 -0.04 7.13 7.01 1ajsA1 TRP 122 HH2 -0.04 -0.04 -0.00 -0.04 7.19 7.07 1ajsA1 TYR 123 H 0.14 0.48 0.15 -0.55 8.29 8.52 1ajsA1 TYR 123 HA 0.05 -0.00 0.93 -0.75 4.56 4.79 1ajsA1 TYR 123 HB2 0.04 -0.10 0.04 -0.04 3.06 3.00 1ajsA1 TYR 123 HB3 0.06 0.20 0.22 -0.04 2.98 3.42 1ajsA1 TYR 123 HD2 -0.03 -0.01 -0.07 -0.04 7.15 7.01 1ajsA1 TYR 123 HE2 0.11 0.10 -0.00 -0.04 6.85 7.01 1ajsA1 ASN 124 H -0.56 0.08 0.17 -0.55 8.53 7.68 1ajsA1 ASN 124 HA -0.54 -0.04 0.32 -0.75 4.76 3.75 1ajsA1 ASN 124 HB2 -0.97 0.00 -0.12 -0.04 2.88 1.75 1ajsA1 ASN 124 HB3 -0.16 0.19 0.02 -0.04 2.79 2.80 1ajsA1 ASN 124 HD21 -0.43 -0.01 0.00 -0.04 7.03 6.55 1ajsA1 ASN 124 HD22 -0.67 -0.06 0.05 -0.04 7.74 7.02 1ajsA1 GLY 125 H -0.14 0.05 -0.21 -0.55 8.43 7.58 1ajsA1 GLY 125 HA2 -0.07 -0.05 0.19 -0.51 4.01 3.57 1ajsA1 GLY 125 HA3 -0.09 0.19 0.68 -0.51 4.01 4.28 1ajsA1 THR 126 H -0.07 0.14 0.05 -0.55 8.28 7.85 1ajsA1 THR 126 HA -0.21 0.39 0.81 -0.75 4.39 4.63 1ajsA1 THR 126 HB -0.08 -0.06 0.11 -0.04 4.32 4.25 1ajsA1 THR 126 HG23 -0.27 0.01 -0.02 -0.04 1.22 0.90 1ajsA1 ASN 127 H -0.38 0.58 0.18 -0.55 8.53 8.36 1ajsA1 ASN 127 HA -0.26 0.39 0.46 -0.75 4.76 4.60 1ajsA1 ASN 127 HB2 -0.17 0.02 -0.07 -0.04 2.88 2.61 1ajsA1 ASN 127 HB3 -0.18 -0.03 0.21 -0.04 2.79 2.75 1ajsA1 ASN 127 HD21 -0.29 -0.03 0.01 -0.04 7.03 6.67 1ajsA1 ASN 127 HD22 -0.20 -0.03 -0.07 -0.04 7.74 7.40 1ajsA1 ASN 128 H -0.11 0.20 -0.48 -0.55 8.53 7.60 1ajsA1 ASN 128 HA -0.05 0.05 0.72 -0.75 4.76 4.73 1ajsA1 ASN 128 HB2 -0.04 -0.01 -0.19 -0.04 2.88 2.60 1ajsA1 ASN 128 HB3 0.02 0.23 -0.02 -0.04 2.79 2.98 1ajsA1 ASN 128 HD21 0.02 -0.11 -0.01 -0.04 7.03 6.89 1ajsA1 ASN 128 HD22 -0.04 0.69 0.16 -0.04 7.74 8.51 1ajsA1 LYS 129 H -0.05 0.24 0.13 -0.55 8.42 8.18 1ajsA1 LYS 129 HA -0.24 0.21 0.60 -0.75 4.32 4.14 1ajsA1 LYS 129 HB2 -0.06 -0.07 0.03 -0.04 1.87 1.73 1ajsA1 LYS 129 HB3 -0.16 0.22 0.04 -0.04 1.79 1.84 1ajsA1 LYS 129 HG2 -0.16 0.04 -0.14 -0.04 1.46 1.15 1ajsA1 LYS 129 HG3 -0.13 -0.04 0.01 -0.04 1.46 1.26 1ajsA1 LYS 129 HD2 -0.31 -0.03 -0.10 -0.04 1.69 1.22 1ajsA1 LYS 129 HD3 -0.40 0.03 -0.16 -0.04 1.68 1.12 1ajsA1 LYS 129 HE2 -0.16 -0.08 0.01 -0.04 2.99 2.72 1ajsA1 LYS 129 HE3 -0.21 0.13 0.04 -0.04 2.99 2.90 1ajsA1 ASP 130 H 0.06 0.04 -0.23 -0.55 8.40 7.72 1ajsA1 ASP 130 HA 0.10 0.11 0.72 -0.75 4.63 4.81 1ajsA1 ASP 130 HB2 0.05 0.03 0.01 -0.04 2.71 2.76 1ajsA1 ASP 130 HB3 0.06 0.01 0.05 -0.04 2.70 2.78 1ajsA1 THR 131 H 0.24 0.16 -0.28 -0.55 8.28 7.85 1ajsA1 THR 131 HA 0.17 0.11 0.55 -0.75 4.39 4.47 1ajsA1 THR 131 HB 0.22 0.03 0.01 -0.04 4.32 4.54 1ajsA1 THR 131 HG23 0.23 0.02 -0.02 -0.04 1.22 1.40 1ajsA1 PRO 132 HA -0.01 0.27 0.58 -0.51 4.44 4.77 1ajsA1 PRO 132 HB2 0.22 -0.05 -0.02 -0.04 2.28 2.38 1ajsA1 PRO 132 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.94 1ajsA1 PRO 132 HG2 0.19 0.02 0.10 -0.04 2.03 2.29 1ajsA1 PRO 132 HG3 0.09 0.04 0.11 -0.04 2.03 2.23 1ajsA1 PRO 132 HD2 0.21 0.09 0.15 -0.04 3.68 4.09 1ajsA1 PRO 132 HD3 0.15 0.15 0.27 -0.04 3.65 4.18 1ajsA1 VAL 133 H -0.17 0.61 0.41 -0.55 8.24 8.54 1ajsA1 VAL 133 HA -0.24 0.23 0.98 -0.75 4.13 4.34 1ajsA1 VAL 133 HB -0.28 -0.07 0.09 -0.04 2.12 1.82 1ajsA1 VAL 133 HG13 -0.79 -0.04 -0.17 -0.04 0.97 -0.07 1ajsA1 VAL 133 HG23 -0.67 0.05 -0.12 -0.04 0.95 0.17 1ajsA1 TYR 134 H -0.23 0.85 0.35 -0.55 8.29 8.71 1ajsA1 TYR 134 HA -0.23 0.28 0.91 -0.75 4.56 4.76 1ajsA1 TYR 134 HB2 -1.57 0.03 0.03 -0.04 3.06 1.50 1ajsA1 TYR 134 HB3 -0.21 -0.06 -0.23 -0.04 2.98 2.43 1ajsA1 TYR 134 HD2 -0.16 0.02 -0.42 -0.04 7.15 6.55 1ajsA1 TYR 134 HE2 0.10 0.03 -0.12 -0.04 6.85 6.83 1ajsA1 VAL 135 H -0.13 0.70 0.38 -0.55 8.24 8.63 1ajsA1 VAL 135 HA -0.07 0.15 0.87 -0.75 4.13 4.32 1ajsA1 VAL 135 HB -0.00 -0.11 0.09 -0.04 2.12 2.05 1ajsA1 VAL 135 HG13 -0.17 -0.01 -0.24 -0.04 0.97 0.52 1ajsA1 VAL 135 HG23 -0.10 0.07 -0.10 -0.04 0.95 0.79 1ajsA1 SER 136 H -0.20 0.08 0.14 -0.55 8.46 7.93 1ajsA1 SER 136 HA -1.56 0.15 0.47 -0.75 4.49 2.79 1ajsA1 SER 136 HB2 -0.56 -0.01 -0.01 -0.04 3.95 3.33 1ajsA1 SER 136 HB3 -0.46 0.00 0.08 -0.04 3.93 3.51 1ajsA1 SER 137 H -0.23 0.33 0.14 -0.55 8.46 8.14 1ajsA1 SER 137 HA -0.05 0.07 0.80 -0.75 4.49 4.55 1ajsA1 SER 137 HB2 -0.05 0.04 -0.10 -0.04 3.95 3.81 1ajsA1 SER 137 HB3 0.02 -0.07 0.17 -0.04 3.93 4.01 1ajsA1 PRO 138 HA -0.03 0.14 0.39 -0.51 4.44 4.43 1ajsA1 PRO 138 HB2 -0.08 0.04 0.04 -0.04 2.28 2.24 1ajsA1 PRO 138 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1ajsA1 PRO 138 HG2 -0.36 -0.05 -0.15 -0.04 2.03 1.42 1ajsA1 PRO 138 HG3 -0.36 0.07 -0.02 -0.04 2.03 1.69 1ajsA1 PRO 138 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 1ajsA1 PRO 138 HD3 0.07 0.12 0.24 -0.04 3.65 4.04 1ajsA1 THR 139 H -0.03 0.19 0.15 -0.55 8.28 8.04 1ajsA1 THR 139 HA -0.04 0.24 0.75 -0.75 4.39 4.59 1ajsA1 THR 139 HB 0.04 0.24 -0.21 -0.04 4.32 4.36 1ajsA1 THR 139 HG23 0.07 0.02 -0.17 -0.04 1.22 1.10 1ajsA1 TRP 140 H 0.17 0.18 0.18 -0.55 7.97 7.96 1ajsA1 TRP 140 HA -0.15 0.05 0.54 -0.75 4.62 4.31 1ajsA1 TRP 140 HB2 -0.17 0.08 0.13 -0.04 3.23 3.23 1ajsA1 TRP 140 HB3 -0.62 0.00 0.19 -0.04 3.23 2.76 1ajsA1 TRP 140 HD1 -0.09 0.05 0.04 -0.04 7.22 7.18 1ajsA1 TRP 140 HE1 0.02 0.03 -0.01 -0.04 10.20 10.20 1ajsA1 TRP 140 HE3 -0.69 0.05 -0.08 -0.04 7.59 6.83 1ajsA1 TRP 140 HZ2 0.06 0.04 -0.03 -0.04 7.44 7.47 1ajsA1 TRP 140 HZ3 0.03 0.10 -0.16 -0.04 7.13 7.07 1ajsA1 TRP 140 HH2 0.03 0.00 -0.07 -0.04 7.19 7.12 1ajsA1 GLU 141 H -0.20 0.19 0.20 -0.55 8.60 8.24 1ajsA1 GLU 141 HA -0.16 0.14 0.31 -0.75 4.29 3.83 1ajsA1 GLU 141 HB2 -0.19 0.07 0.02 -0.04 2.09 1.95 1ajsA1 GLU 141 HB3 -0.14 0.08 0.16 -0.04 1.99 2.04 1ajsA1 GLU 141 HG2 -0.17 0.02 0.07 -0.04 2.34 2.22 1ajsA1 GLU 141 HG3 -0.58 -0.22 0.11 -0.04 2.34 1.62 1ajsA1 ASN 142 H -1.47 0.04 -0.34 -0.55 8.53 6.22 1ajsA1 ASN 142 HA -0.47 0.09 0.44 -0.75 4.76 4.06 1ajsA1 ASN 142 HB2 -1.48 -0.05 0.04 -0.04 2.88 1.35 1ajsA1 ASN 142 HB3 -2.70 0.02 -0.05 -0.04 2.79 0.01 1ajsA1 ASN 142 HD21 -0.06 0.08 -0.03 -0.04 7.03 6.99 1ajsA1 ASN 142 HD22 -0.11 -0.06 -0.03 -0.04 7.74 7.50 1ajsA1 HIS 143 H -0.32 0.57 -0.31 -0.55 8.41 7.81 1ajsA1 HIS 143 HA 0.15 0.04 0.44 -0.75 4.63 4.50 1ajsA1 HIS 143 HB2 0.04 0.06 0.06 -0.04 3.26 3.38 1ajsA1 HIS 143 HB3 0.05 0.08 -0.06 -0.04 3.20 3.23 1ajsA1 HIS 143 HD2 0.33 0.00 -0.06 -0.04 6.97 7.21 1ajsA1 HIS 143 HE1 -0.63 -0.03 0.01 -0.04 7.75 7.06 1ajsA1 ASN 144 H 0.01 0.22 -0.15 -0.55 8.53 8.06 1ajsA1 ASN 144 HA 0.08 0.10 0.33 -0.75 4.76 4.52 1ajsA1 ASN 144 HB2 -0.04 0.08 0.15 -0.04 2.88 3.02 1ajsA1 ASN 144 HB3 -0.00 0.06 -0.00 -0.04 2.79 2.80 1ajsA1 ASN 144 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.88 1ajsA1 ASN 144 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 1ajsA1 GLY 145 H -0.07 0.22 -0.15 -0.55 8.43 7.88 1ajsA1 GLY 145 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1ajsA1 GLY 145 HA3 -0.08 -0.02 0.26 -0.51 4.01 3.66 1ajsA1 VAL 146 H -0.01 0.55 -0.17 -0.55 8.24 8.07 1ajsA1 VAL 146 HA -0.03 0.04 0.43 -0.75 4.13 3.82 1ajsA1 VAL 146 HB 0.02 0.09 0.10 -0.04 2.12 2.28 1ajsA1 VAL 146 HG13 -0.25 -0.02 -0.30 -0.04 0.97 0.36 1ajsA1 VAL 146 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 1ajsA1 PHE 147 H 0.28 0.45 -0.14 -0.55 8.34 8.37 1ajsA1 PHE 147 HA 0.23 0.04 0.47 -0.75 4.62 4.60 1ajsA1 PHE 147 HB2 0.02 0.07 0.07 -0.04 3.15 3.27 1ajsA1 PHE 147 HB3 0.09 0.03 -0.02 -0.04 3.06 3.12 1ajsA1 PHE 147 HD2 -0.07 0.20 0.03 -0.04 7.28 7.39 1ajsA1 PHE 147 HE2 -0.06 -0.04 -0.06 -0.04 7.38 7.18 1ajsA1 PHE 147 HZ -0.64 -0.04 -0.08 -0.04 7.32 6.52 1ajsA1 THR 148 H 0.15 0.58 -0.15 -0.55 8.28 8.31 1ajsA1 THR 148 HA 0.14 0.24 0.41 -0.75 4.39 4.42 1ajsA1 THR 148 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 1ajsA1 THR 148 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.10 1ajsA1 THR 149 H 0.04 0.46 -0.17 -0.55 8.28 8.07 1ajsA1 THR 149 HA 0.00 0.04 0.41 -0.75 4.39 4.09 1ajsA1 THR 149 HB -0.00 0.00 0.05 -0.04 4.32 4.33 1ajsA1 THR 149 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1ajsA1 ALA 150 H 0.04 0.36 -0.32 -0.55 8.40 7.93 1ajsA1 ALA 150 HA -0.04 0.03 0.45 -0.75 4.34 4.03 1ajsA1 ALA 150 HB3 0.05 0.01 -0.05 -0.04 1.41 1.37 1ajsA1 GLY 151 H 0.01 0.35 -0.59 -0.55 8.43 7.65 1ajsA1 GLY 151 HA2 -0.06 0.01 0.21 -0.51 4.01 3.66 1ajsA1 GLY 151 HA3 -0.18 0.13 0.78 -0.51 4.01 4.23 1ajsA1 PHE 152 H 0.09 0.24 -0.03 -0.55 8.34 8.09 1ajsA1 PHE 152 HA 0.05 0.16 0.51 -0.75 4.62 4.60 1ajsA1 PHE 152 HB2 0.15 -0.01 -0.02 -0.04 3.15 3.23 1ajsA1 PHE 152 HB3 0.08 -0.03 -0.11 -0.04 3.06 2.95 1ajsA1 PHE 152 HD2 0.19 0.08 -0.03 -0.04 7.28 7.47 1ajsA1 PHE 152 HE2 0.20 0.04 -0.03 -0.04 7.38 7.55 1ajsA1 PHE 152 HZ 0.17 -0.08 -0.31 -0.04 7.32 7.05 1ajsA1 LYS 153 H 0.14 0.57 0.33 -0.55 8.42 8.91 1ajsA1 LYS 153 HA 0.06 0.09 0.58 -0.75 4.32 4.30 1ajsA1 LYS 153 HB2 0.06 0.04 0.06 -0.04 1.87 1.98 1ajsA1 LYS 153 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 1ajsA1 LYS 153 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1ajsA1 LYS 153 HG3 0.01 0.26 0.11 -0.04 1.46 1.80 1ajsA1 LYS 153 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.46 1ajsA1 LYS 153 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1ajsA1 LYS 153 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1ajsA1 LYS 153 HE3 -0.00 -0.05 0.00 -0.04 2.99 2.90 1ajsA1 ASP 154 H 0.13 0.22 -0.13 -0.55 8.40 8.07 1ajsA1 ASP 154 HA 0.00 0.13 0.82 -0.75 4.63 4.83 1ajsA1 ASP 154 HB2 0.04 -0.00 -0.11 -0.04 2.71 2.60 1ajsA1 ASP 154 HB3 0.04 0.08 0.04 -0.04 2.70 2.82 1ajsA1 ILE 155 H -0.03 0.23 -0.01 -0.55 8.25 7.90 1ajsA1 ILE 155 HA -0.16 0.27 0.95 -0.75 4.18 4.49 1ajsA1 ILE 155 HB -0.03 -0.04 0.05 -0.04 1.89 1.83 1ajsA1 ILE 155 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.28 1ajsA1 ILE 155 HG13 0.06 -0.03 -0.43 -0.04 1.21 0.77 1ajsA1 ILE 155 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 1ajsA1 ILE 155 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 1ajsA1 ARG 156 H -0.37 0.95 0.44 -0.55 8.46 8.94 1ajsA1 ARG 156 HA -0.20 0.12 0.84 -0.75 4.34 4.35 1ajsA1 ARG 156 HB2 -1.43 0.01 -0.09 -0.04 1.90 0.35 1ajsA1 ARG 156 HB3 -0.45 -0.01 0.07 -0.04 1.80 1.36 1ajsA1 ARG 156 HG2 -0.22 0.02 -0.30 -0.04 1.67 1.13 1ajsA1 ARG 156 HG3 -0.38 0.06 -0.32 -0.04 1.67 0.98 1ajsA1 ARG 156 HD2 -0.71 0.03 -0.10 -0.04 3.22 2.40 1ajsA1 ARG 156 HD3 -0.23 -0.01 -0.05 -0.04 3.22 2.89 1ajsA1 SER 157 H -0.09 0.19 0.18 -0.55 8.46 8.19 1ajsA1 SER 157 HA -0.12 0.40 0.92 -0.75 4.49 4.94 1ajsA1 SER 157 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.88 1ajsA1 SER 157 HB3 -0.02 -0.04 -0.20 -0.04 3.93 3.63 1ajsA1 TYR 158 H -0.34 0.50 0.20 -0.55 8.29 8.11 1ajsA1 TYR 158 HA 0.23 0.19 0.87 -0.75 4.56 5.10 1ajsA1 TYR 158 HB2 0.21 0.04 0.02 -0.04 3.06 3.29 1ajsA1 TYR 158 HB3 0.42 0.07 -0.11 -0.04 2.98 3.33 1ajsA1 TYR 158 HD2 -0.23 0.14 -0.33 -0.04 7.15 6.69 1ajsA1 TYR 158 HE2 -0.23 0.05 -0.19 -0.04 6.85 6.43 1ajsA1 ARG 159 H 0.24 0.18 0.02 -0.55 8.46 8.35 1ajsA1 ARG 159 HA 0.10 0.04 0.47 -0.75 4.34 4.20 1ajsA1 ARG 159 HB2 0.15 -0.05 -0.15 -0.04 1.90 1.81 1ajsA1 ARG 159 HB3 0.09 -0.03 -0.03 -0.04 1.80 1.79 1ajsA1 ARG 159 HG2 0.08 0.02 0.02 -0.04 1.67 1.76 1ajsA1 ARG 159 HG3 0.12 0.05 0.00 -0.04 1.67 1.80 1ajsA1 ARG 159 HD2 0.06 -0.09 0.01 -0.04 3.22 3.16 1ajsA1 ARG 159 HD3 0.07 0.05 0.01 -0.04 3.22 3.30 1ajsA1 TYR 160 H 0.15 0.17 0.27 -0.55 8.29 8.32 1ajsA1 TYR 160 HA -0.02 0.08 0.71 -0.75 4.56 4.58 1ajsA1 TYR 160 HB2 -0.20 0.07 -0.23 -0.04 3.06 2.66 1ajsA1 TYR 160 HB3 -0.11 0.18 0.05 -0.04 2.98 3.06 1ajsA1 TYR 160 HD2 -0.32 0.06 -0.12 -0.04 7.15 6.73 1ajsA1 TYR 160 HE2 -0.28 0.01 -0.04 -0.04 6.85 6.51 1ajsA1 TRP 161 H 0.33 0.48 0.37 -0.55 7.97 8.60 1ajsA1 TRP 161 HA -0.08 0.20 0.73 -0.75 4.62 4.71 1ajsA1 TRP 161 HB2 0.04 -0.02 0.04 -0.04 3.23 3.26 1ajsA1 TRP 161 HB3 0.06 0.07 0.22 -0.04 3.23 3.53 1ajsA1 TRP 161 HD1 0.15 -0.05 -0.18 -0.04 7.22 7.09 1ajsA1 TRP 161 HE1 0.14 0.05 -0.10 -0.04 10.20 10.25 1ajsA1 TRP 161 HE3 -0.00 -0.07 -0.21 -0.04 7.59 7.27 1ajsA1 TRP 161 HZ2 0.10 0.09 -0.06 -0.04 7.44 7.53 1ajsA1 TRP 161 HZ3 0.07 0.03 -0.24 -0.04 7.13 6.96 1ajsA1 TRP 161 HH2 0.15 0.14 -0.10 -0.04 7.19 7.34 1ajsA1 ASP 162 H -0.72 0.95 0.31 -0.55 8.40 8.39 1ajsA1 ASP 162 HA -0.24 0.11 0.72 -0.75 4.63 4.46 1ajsA1 ASP 162 HB2 -0.26 0.03 -0.13 -0.04 2.71 2.31 1ajsA1 ASP 162 HB3 -0.46 -0.06 0.08 -0.04 2.70 2.22 1ajsA1 THR 163 H -0.19 0.25 0.11 -0.55 8.28 7.91 1ajsA1 THR 163 HA -0.14 0.14 0.36 -0.75 4.39 4.00 1ajsA1 THR 163 HB 0.15 0.10 0.08 -0.04 4.32 4.61 1ajsA1 THR 163 HG23 0.28 0.02 0.03 -0.04 1.22 1.51 1ajsA1 GLU 164 H -0.19 -0.04 -0.23 -0.55 8.60 7.59 1ajsA1 GLU 164 HA -0.12 0.19 0.45 -0.75 4.29 4.05 1ajsA1 GLU 164 HB2 -0.14 -0.14 0.10 -0.04 2.09 1.87 1ajsA1 GLU 164 HB3 -0.11 0.08 -0.06 -0.04 1.99 1.86 1ajsA1 GLU 164 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 1ajsA1 GLU 164 HG3 -0.07 0.05 0.01 -0.04 2.34 2.28 1ajsA1 LYS 165 H -0.25 -0.02 -0.08 -0.55 8.42 7.53 1ajsA1 LYS 165 HA -0.17 0.14 0.42 -0.75 4.32 3.95 1ajsA1 LYS 165 HB2 -0.25 -0.01 -0.22 -0.04 1.87 1.35 1ajsA1 LYS 165 HB3 -0.15 0.04 0.05 -0.04 1.79 1.69 1ajsA1 LYS 165 HG2 -0.20 -0.09 -0.01 -0.04 1.46 1.12 1ajsA1 LYS 165 HG3 -0.14 0.02 -0.03 -0.04 1.46 1.27 1ajsA1 LYS 165 HD2 -0.11 0.09 -0.06 -0.04 1.69 1.57 1ajsA1 LYS 165 HD3 -0.13 -0.12 -0.05 -0.04 1.68 1.34 1ajsA1 LYS 165 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 1ajsA1 LYS 165 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.80 1ajsA1 ARG 166 H -0.50 0.10 -0.71 -0.55 8.46 6.79 1ajsA1 ARG 166 HA -1.03 0.02 0.25 -0.75 4.34 2.84 1ajsA1 ARG 166 HB2 -0.13 0.06 0.12 -0.04 1.90 1.91 1ajsA1 ARG 166 HB3 0.06 -0.02 0.12 -0.04 1.80 1.92 1ajsA1 ARG 166 HG2 -0.20 0.24 -0.14 -0.04 1.67 1.53 1ajsA1 ARG 166 HG3 -0.20 -0.01 -0.20 -0.04 1.67 1.22 1ajsA1 ARG 166 HD2 -0.38 -0.05 -0.01 -0.04 3.22 2.74 1ajsA1 ARG 166 HD3 -0.09 0.02 0.02 -0.04 3.22 3.13 1ajsA1 GLY 167 H -1.01 0.25 0.05 -0.55 8.43 7.18 1ajsA1 GLY 167 HA2 -0.15 0.16 0.40 -0.51 4.01 3.91 1ajsA1 GLY 167 HA3 -0.23 0.07 0.24 -0.51 4.01 3.58 1ajsA1 LEU 168 H -0.13 0.17 0.09 -0.55 8.37 7.95 1ajsA1 LEU 168 HA -0.30 0.36 0.60 -0.75 4.35 4.25 1ajsA1 LEU 168 HB2 -0.24 0.05 -0.06 -0.04 1.64 1.34 1ajsA1 LEU 168 HB3 -0.16 -0.03 0.09 -0.04 1.64 1.50 1ajsA1 LEU 168 HG -0.18 -0.14 -0.39 -0.04 1.64 0.89 1ajsA1 LEU 168 HD13 -0.78 0.09 -0.05 -0.04 0.93 0.15 1ajsA1 LEU 168 HD23 -0.18 -0.00 -0.13 -0.04 0.89 0.54 1ajsA1 ASP 169 H -0.19 0.92 0.15 -0.55 8.40 8.74 1ajsA1 ASP 169 HA -0.10 0.10 0.64 -0.75 4.63 4.51 1ajsA1 ASP 169 HB2 -0.10 0.04 -0.19 -0.04 2.71 2.43 1ajsA1 ASP 169 HB3 -0.02 0.03 -0.15 -0.04 2.70 2.52 1ajsA1 LEU 170 H -0.08 0.42 -0.09 -0.55 8.37 8.07 1ajsA1 LEU 170 HA 0.01 0.10 0.34 -0.75 4.35 4.06 1ajsA1 LEU 170 HB2 -0.09 0.03 0.04 -0.04 1.64 1.58 1ajsA1 LEU 170 HB3 -0.07 0.02 0.08 -0.04 1.64 1.63 1ajsA1 LEU 170 HG -0.08 0.02 -0.18 -0.04 1.64 1.36 1ajsA1 LEU 170 HD13 -0.16 -0.00 0.03 -0.04 0.93 0.76 1ajsA1 LEU 170 HD23 -0.08 0.01 -0.00 -0.04 0.89 0.77 1ajsA1 GLN 171 H -0.03 0.10 -0.18 -0.55 8.47 7.82 1ajsA1 GLN 171 HA -0.02 0.12 0.36 -0.75 4.36 4.07 1ajsA1 GLN 171 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 1ajsA1 GLN 171 HB3 -0.01 0.08 -0.03 -0.04 2.02 2.02 1ajsA1 GLN 171 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 1ajsA1 GLN 171 HG3 -0.02 0.07 -0.00 -0.04 2.39 2.39 1ajsA1 GLN 171 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 1ajsA1 GLN 171 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 1ajsA1 GLY 172 H 0.03 0.06 -0.30 -0.55 8.43 7.67 1ajsA1 GLY 172 HA2 0.07 0.10 0.39 -0.51 4.01 4.06 1ajsA1 GLY 172 HA3 0.08 0.02 0.23 -0.51 4.01 3.83 1ajsA1 PHE 173 H 0.20 0.44 -0.23 -0.55 8.34 8.19 1ajsA1 PHE 173 HA 0.14 0.07 0.40 -0.75 4.62 4.48 1ajsA1 PHE 173 HB2 0.05 0.12 0.08 -0.04 3.15 3.36 1ajsA1 PHE 173 HB3 -0.04 -0.02 0.13 -0.04 3.06 3.09 1ajsA1 PHE 173 HD2 -0.07 -0.07 -0.02 -0.04 7.28 7.08 1ajsA1 PHE 173 HE2 -0.33 -0.01 -0.09 -0.04 7.38 6.91 1ajsA1 PHE 173 HZ -0.23 -0.01 -0.10 -0.04 7.32 6.94 1ajsA1 LEU 174 H 0.02 0.66 -0.04 -0.55 8.37 8.47 1ajsA1 LEU 174 HA -0.16 0.03 0.41 -0.75 4.35 3.87 1ajsA1 LEU 174 HB2 -0.05 0.05 0.12 -0.04 1.64 1.73 1ajsA1 LEU 174 HB3 -0.08 0.00 -0.00 -0.04 1.64 1.52 1ajsA1 LEU 174 HG -0.17 0.07 0.06 -0.04 1.64 1.56 1ajsA1 LEU 174 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1ajsA1 LEU 174 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.48 1ajsA1 SER 175 H 0.05 0.51 -0.23 -0.55 8.46 8.24 1ajsA1 SER 175 HA 0.02 0.02 0.47 -0.75 4.49 4.25 1ajsA1 SER 175 HB2 0.03 -0.02 0.11 -0.04 3.95 4.02 1ajsA1 SER 175 HB3 0.06 0.07 0.19 -0.04 3.93 4.21 1ajsA1 ASP 176 H 0.14 0.52 -0.16 -0.55 8.40 8.36 1ajsA1 ASP 176 HA 0.17 0.02 0.42 -0.75 4.63 4.49 1ajsA1 ASP 176 HB2 0.32 0.13 0.25 -0.04 2.71 3.36 1ajsA1 ASP 176 HB3 0.36 0.00 0.07 -0.04 2.70 3.09 1ajsA1 LEU 177 H 0.04 0.40 -0.18 -0.55 8.37 8.09 1ajsA1 LEU 177 HA -0.25 0.05 0.40 -0.75 4.35 3.80 1ajsA1 LEU 177 HB2 -0.18 0.10 0.15 -0.04 1.64 1.67 1ajsA1 LEU 177 HB3 -0.30 -0.02 -0.07 -0.04 1.64 1.22 1ajsA1 LEU 177 HG -0.14 0.05 -0.05 -0.04 1.64 1.46 1ajsA1 LEU 177 HD13 -0.60 -0.03 -0.08 -0.04 0.93 0.17 1ajsA1 LEU 177 HD23 -1.02 -0.01 -0.10 -0.04 0.89 -0.28 1ajsA1 GLU 178 H -0.03 0.47 -0.13 -0.55 8.60 8.36 1ajsA1 GLU 178 HA -0.05 0.04 0.38 -0.75 4.29 3.91 1ajsA1 GLU 178 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1ajsA1 GLU 178 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 1ajsA1 GLU 178 HG2 -0.06 0.14 0.08 -0.04 2.34 2.45 1ajsA1 GLU 178 HG3 -0.03 -0.11 -0.02 -0.04 2.34 2.14 1ajsA1 ASN 179 H 0.05 0.39 -0.31 -0.55 8.53 8.11 1ajsA1 ASN 179 HA 0.06 0.07 0.65 -0.75 4.76 4.79 1ajsA1 ASN 179 HB2 0.12 0.03 0.03 -0.04 2.88 3.02 1ajsA1 ASN 179 HB3 0.10 -0.08 0.07 -0.04 2.79 2.84 1ajsA1 ASN 179 HD21 0.05 -0.15 -0.03 -0.04 7.03 6.86 1ajsA1 ASN 179 HD22 0.08 -0.00 -0.15 -0.04 7.74 7.63 1ajsA1 ALA 180 H 0.05 0.26 -0.43 -0.55 8.40 7.74 1ajsA1 ALA 180 HA 0.26 0.01 0.59 -0.75 4.34 4.45 1ajsA1 ALA 180 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 1ajsA1 PRO 181 HA 0.14 -0.02 0.44 -0.51 4.44 4.48 1ajsA1 PRO 181 HB2 0.21 0.05 0.02 -0.04 2.28 2.52 1ajsA1 PRO 181 HB3 0.16 -0.02 0.12 -0.04 2.02 2.24 1ajsA1 PRO 181 HG2 0.17 0.00 0.10 -0.04 2.03 2.27 1ajsA1 PRO 181 HG3 0.15 0.02 0.11 -0.04 2.03 2.27 1ajsA1 PRO 181 HD2 0.35 0.04 0.17 -0.04 3.68 4.20 1ajsA1 PRO 181 HD3 0.26 0.17 0.28 -0.04 3.65 4.32 1ajsA1 GLU 182 H 0.16 -0.01 0.20 -0.55 8.60 8.40 1ajsA1 GLU 182 HA 0.07 0.35 0.49 -0.75 4.29 4.44 1ajsA1 GLU 182 HB2 0.27 -0.12 0.11 -0.04 2.09 2.31 1ajsA1 GLU 182 HB3 0.03 0.05 0.06 -0.04 1.99 2.09 1ajsA1 GLU 182 HG2 0.09 0.12 0.13 -0.04 2.34 2.65 1ajsA1 GLU 182 HG3 0.14 -0.09 0.15 -0.04 2.34 2.50 1ajsA1 PHE 183 H -0.05 0.43 0.14 -0.55 8.34 8.30 1ajsA1 PHE 183 HA 0.35 0.29 0.50 -0.75 4.62 5.01 1ajsA1 PHE 183 HB2 0.12 0.24 0.16 -0.04 3.15 3.64 1ajsA1 PHE 183 HB3 0.10 -0.11 0.18 -0.04 3.06 3.19 1ajsA1 PHE 183 HD2 0.12 0.04 -0.11 -0.04 7.28 7.29 1ajsA1 PHE 183 HE2 -0.08 -0.05 -0.00 -0.04 7.38 7.20 1ajsA1 PHE 183 HZ -0.42 -0.05 0.00 -0.04 7.32 6.81 1ajsA1 SER 184 H 0.30 0.41 -0.35 -0.55 8.46 8.26 1ajsA1 SER 184 HA 0.30 0.08 0.38 -0.75 4.49 4.50 1ajsA1 SER 184 HB2 0.37 -0.05 -0.09 -0.04 3.95 4.15 1ajsA1 SER 184 HB3 0.34 -0.06 -0.15 -0.04 3.93 4.02 1ajsA1 ILE 185 H 0.12 0.65 0.30 -0.55 8.25 8.78 1ajsA1 ILE 185 HA 0.27 0.14 0.80 -0.75 4.18 4.64 1ajsA1 ILE 185 HB -0.16 0.01 0.18 -0.04 1.89 1.88 1ajsA1 ILE 185 HG12 -0.34 -0.06 -0.06 -0.04 1.49 0.99 1ajsA1 ILE 185 HG13 0.04 0.15 -0.10 -0.04 1.21 1.26 1ajsA1 ILE 185 HG23 0.09 -0.04 -0.20 -0.04 0.93 0.74 1ajsA1 ILE 185 HD13 -0.17 0.01 -0.09 -0.04 0.88 0.59 1ajsA1 PHE 186 H 0.32 0.77 0.29 -0.55 8.34 9.17 1ajsA1 PHE 186 HA 0.12 0.16 0.91 -0.75 4.62 5.05 1ajsA1 PHE 186 HB2 -0.01 0.07 -0.05 -0.04 3.15 3.12 1ajsA1 PHE 186 HB3 -0.02 -0.09 -0.20 -0.04 3.06 2.70 1ajsA1 PHE 186 HD2 -0.15 0.01 -0.32 -0.04 7.28 6.77 1ajsA1 PHE 186 HE2 -0.26 0.02 -0.22 -0.04 7.38 6.88 1ajsA1 PHE 186 HZ -0.97 0.10 -0.21 -0.04 7.32 6.20 1ajsA1 VAL 187 H -0.02 0.79 0.29 -0.55 8.24 8.75 1ajsA1 VAL 187 HA -0.06 0.30 0.86 -0.75 4.13 4.47 1ajsA1 VAL 187 HB -0.27 -0.07 0.25 -0.04 2.12 1.99 1ajsA1 VAL 187 HG13 -0.64 -0.04 -0.07 -0.04 0.97 0.18 1ajsA1 VAL 187 HG23 -0.62 0.03 -0.07 -0.04 0.95 0.25 1ajsA1 LEU 188 H -0.06 0.63 0.26 -0.55 8.37 8.66 1ajsA1 LEU 188 HA 0.35 0.08 0.74 -0.75 4.35 4.76 1ajsA1 LEU 188 HB2 -0.64 -0.04 -0.07 -0.04 1.64 0.85 1ajsA1 LEU 188 HB3 0.25 0.02 -0.14 -0.04 1.64 1.74 1ajsA1 LEU 188 HG -0.05 0.10 -0.35 -0.04 1.64 1.30 1ajsA1 LEU 188 HD13 -0.56 0.00 -0.14 -0.04 0.93 0.19 1ajsA1 LEU 188 HD23 0.31 0.01 -0.18 -0.04 0.89 0.99 1ajsA1 HIS 189 H 0.60 0.19 0.14 -0.55 8.41 8.79 1ajsA1 HIS 189 HA 0.25 0.15 0.82 -0.75 4.63 5.10 1ajsA1 HIS 189 HB2 0.34 0.00 0.08 -0.04 3.26 3.65 1ajsA1 HIS 189 HB3 0.21 0.04 -0.02 -0.04 3.20 3.39 1ajsA1 HIS 189 HD2 0.16 0.07 0.05 -0.04 6.97 7.21 1ajsA1 HIS 189 HE1 -0.21 0.09 0.23 -0.04 7.75 7.82 1ajsA1 ALA 190 H 0.33 0.56 0.30 -0.55 8.40 9.05 1ajsA1 ALA 190 HA 0.33 0.07 0.27 -0.75 4.34 4.25 1ajsA1 ALA 190 HB3 0.07 -0.03 0.05 -0.04 1.41 1.45 1ajsA1 CYS 191 H 0.33 0.24 -0.06 -0.55 8.50 8.46 1ajsA1 CYS 191 HA 0.39 0.15 0.35 -0.75 4.58 4.70 1ajsA1 CYS 191 HB2 0.23 -0.06 0.14 -0.04 2.97 3.24 1ajsA1 CYS 191 HB3 0.22 0.38 -0.05 -0.04 2.97 3.48 1ajsA1 ALA 192 H 0.22 0.21 0.00 -0.55 8.40 8.29 1ajsA1 ALA 192 HA 0.11 0.20 0.14 -0.75 4.34 4.04 1ajsA1 ALA 192 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.30 1ajsA1 HIS 193 H 0.27 0.09 -0.31 -0.55 8.41 7.92 1ajsA1 HIS 193 HA 0.06 0.01 0.28 -0.75 4.63 4.21 1ajsA1 HIS 193 HB2 0.07 0.10 -0.03 -0.04 3.26 3.36 1ajsA1 HIS 193 HB3 0.06 -0.13 -0.06 -0.04 3.20 3.03 1ajsA1 HIS 193 HD2 -0.83 -0.03 0.04 -0.04 6.97 6.11 1ajsA1 HIS 193 HE1 -0.42 0.20 -0.24 -0.04 7.75 7.24 1ajsA1 ASN 194 H -0.46 0.19 0.18 -0.55 8.53 7.89 1ajsA1 ASN 194 HA -0.11 0.14 0.72 -0.75 4.76 4.76 1ajsA1 ASN 194 HB2 0.07 0.10 0.03 -0.04 2.88 3.03 1ajsA1 ASN 194 HB3 0.06 -0.06 0.18 -0.04 2.79 2.92 1ajsA1 ASN 194 HD21 -0.11 -0.02 -0.03 -0.04 7.03 6.84 1ajsA1 ASN 194 HD22 -0.21 -0.03 0.01 -0.04 7.74 7.47 1ajsA1 PRO 195 HA -0.25 0.04 0.30 -0.51 4.44 4.02 1ajsA1 PRO 195 HB2 -0.33 0.08 -0.12 -0.04 2.28 1.87 1ajsA1 PRO 195 HB3 -0.25 -0.03 -0.06 -0.04 2.02 1.64 1ajsA1 PRO 195 HG2 -1.16 0.10 -0.21 -0.04 2.03 0.72 1ajsA1 PRO 195 HG3 -0.29 0.03 -0.10 -0.04 2.03 1.64 1ajsA1 PRO 195 HD2 -0.24 0.20 -0.13 -0.04 3.68 3.47 1ajsA1 PRO 195 HD3 -0.18 0.08 -0.10 -0.04 3.65 3.41 1ajsA1 THR 196 H -0.06 0.10 -0.29 -0.55 8.28 7.49 1ajsA1 THR 196 HA -0.66 0.17 0.43 -0.75 4.39 3.57 1ajsA1 THR 196 HB -0.51 0.07 -0.05 -0.04 4.32 3.78 1ajsA1 THR 196 HG23 -0.68 0.01 -0.11 -0.04 1.22 0.40 1ajsA1 GLY 197 H 0.08 0.49 -0.23 -0.55 8.43 8.23 1ajsA1 GLY 197 HA2 0.10 0.05 0.27 -0.51 4.01 3.92 1ajsA1 GLY 197 HA3 0.11 0.21 0.37 -0.51 4.01 4.19 1ajsA1 THR 198 H 0.19 -0.01 -0.41 -0.55 8.28 7.51 1ajsA1 THR 198 HA 0.17 0.26 0.94 -0.75 4.39 5.01 1ajsA1 THR 198 HB 0.28 -0.10 -0.10 -0.04 4.32 4.35 1ajsA1 THR 198 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.07 1ajsA1 ASP 199 H 0.14 0.29 0.14 -0.55 8.40 8.43 1ajsA1 ASP 199 HA 0.25 0.16 0.78 -0.75 4.63 5.06 1ajsA1 ASP 199 HB2 0.20 0.05 0.03 -0.04 2.71 2.95 1ajsA1 ASP 199 HB3 0.34 0.22 0.01 -0.04 2.70 3.22 1ajsA1 PRO 200 HA -0.17 0.02 0.46 -0.51 4.44 4.24 1ajsA1 PRO 200 HB2 -1.24 0.06 -0.11 -0.04 2.28 0.94 1ajsA1 PRO 200 HB3 -0.51 -0.02 -0.01 -0.04 2.02 1.44 1ajsA1 PRO 200 HG2 -1.87 0.08 0.01 -0.04 2.03 0.21 1ajsA1 PRO 200 HG3 -0.36 0.04 0.02 -0.04 2.03 1.69 1ajsA1 PRO 200 HD2 -0.06 0.13 0.15 -0.04 3.68 3.87 1ajsA1 PRO 200 HD3 0.08 0.13 0.20 -0.04 3.65 4.02 1ajsA1 THR 201 H -0.06 0.04 0.21 -0.55 8.28 7.92 1ajsA1 THR 201 HA 0.08 0.24 0.63 -0.75 4.39 4.59 1ajsA1 THR 201 HB -0.03 0.06 0.15 -0.04 4.32 4.47 1ajsA1 THR 201 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1ajsA1 PRO 202 HA 0.20 0.10 0.34 -0.51 4.44 4.57 1ajsA1 PRO 202 HB2 -0.41 0.03 0.09 -0.04 2.28 1.94 1ajsA1 PRO 202 HB3 -1.48 0.09 0.07 -0.04 2.02 0.66 1ajsA1 PRO 202 HG2 -0.45 0.09 0.10 -0.04 2.03 1.73 1ajsA1 PRO 202 HG3 -0.47 0.07 0.09 -0.04 2.03 1.68 1ajsA1 PRO 202 HD2 -0.11 0.10 0.22 -0.04 3.68 3.85 1ajsA1 PRO 202 HD3 -0.01 0.20 0.26 -0.04 3.65 4.05 1ajsA1 GLU 203 H -0.05 0.13 -0.19 -0.55 8.60 7.95 1ajsA1 GLU 203 HA -0.00 0.13 0.37 -0.75 4.29 4.03 1ajsA1 GLU 203 HB2 -0.04 0.05 0.07 -0.04 2.09 2.13 1ajsA1 GLU 203 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1ajsA1 GLU 203 HG2 -0.01 -0.00 -0.05 -0.04 2.34 2.23 1ajsA1 GLU 203 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.32 1ajsA1 GLN 204 H 0.00 0.08 -0.26 -0.55 8.47 7.75 1ajsA1 GLN 204 HA -0.05 0.10 0.53 -0.75 4.36 4.18 1ajsA1 GLN 204 HB2 -0.13 -0.01 0.18 -0.04 2.15 2.14 1ajsA1 GLN 204 HB3 -0.15 0.03 0.07 -0.04 2.02 1.92 1ajsA1 GLN 204 HG2 -0.07 0.06 0.03 -0.04 2.40 2.38 1ajsA1 GLN 204 HG3 -0.05 -0.06 0.05 -0.04 2.39 2.28 1ajsA1 GLN 204 HE21 -0.08 0.05 0.04 -0.04 6.97 6.94 1ajsA1 GLN 204 HE22 -0.07 0.02 0.03 -0.04 7.69 7.63 1ajsA1 TRP 205 H 0.24 0.59 -0.18 -0.55 7.97 8.08 1ajsA1 TRP 205 HA 0.15 0.01 0.34 -0.75 4.62 4.36 1ajsA1 TRP 205 HB2 0.37 0.08 0.08 -0.04 3.23 3.72 1ajsA1 TRP 205 HB3 0.35 0.02 -0.06 -0.04 3.23 3.49 1ajsA1 TRP 205 HD1 0.32 -0.06 -0.42 -0.04 7.22 7.02 1ajsA1 TRP 205 HE1 0.28 0.05 -0.01 -0.04 10.20 10.47 1ajsA1 TRP 205 HE3 0.44 -0.03 0.01 -0.04 7.59 7.96 1ajsA1 TRP 205 HZ2 0.33 0.14 -0.01 -0.04 7.44 7.86 1ajsA1 TRP 205 HZ3 0.16 0.02 -0.10 -0.04 7.13 7.17 1ajsA1 TRP 205 HH2 0.33 -0.02 -0.12 -0.04 7.19 7.34 1ajsA1 LYS 206 H 0.19 0.42 -0.31 -0.55 8.42 8.17 1ajsA1 LYS 206 HA 0.13 0.05 0.40 -0.75 4.32 4.14 1ajsA1 LYS 206 HB2 0.04 0.14 0.13 -0.04 1.87 2.14 1ajsA1 LYS 206 HB3 0.07 -0.01 0.01 -0.04 1.79 1.82 1ajsA1 LYS 206 HG2 -0.48 0.00 -0.00 -0.04 1.46 0.94 1ajsA1 LYS 206 HG3 -0.04 0.13 0.04 -0.04 1.46 1.55 1ajsA1 LYS 206 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.55 1ajsA1 LYS 206 HD3 0.04 0.01 -0.02 -0.04 1.68 1.68 1ajsA1 LYS 206 HE2 0.09 0.03 -0.04 -0.04 2.99 3.04 1ajsA1 LYS 206 HE3 0.06 -0.04 -0.08 -0.04 2.99 2.89 1ajsA1 GLN 207 H 0.04 0.30 -0.34 -0.55 8.47 7.92 1ajsA1 GLN 207 HA -0.01 0.07 0.49 -0.75 4.36 4.15 1ajsA1 GLN 207 HB2 -0.08 0.06 0.14 -0.04 2.15 2.24 1ajsA1 GLN 207 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 1ajsA1 GLN 207 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.35 1ajsA1 GLN 207 HG3 -0.01 0.23 0.11 -0.04 2.39 2.67 1ajsA1 GLN 207 HE21 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1ajsA1 GLN 207 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1ajsA1 ILE 208 H -0.03 0.50 -0.07 -0.55 8.25 8.10 1ajsA1 ILE 208 HA -0.25 0.02 0.45 -0.75 4.18 3.65 1ajsA1 ILE 208 HB 0.16 0.09 0.15 -0.04 1.89 2.25 1ajsA1 ILE 208 HG12 -1.03 -0.01 -0.04 -0.04 1.49 0.37 1ajsA1 ILE 208 HG13 -0.36 0.02 0.03 -0.04 1.21 0.86 1ajsA1 ILE 208 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 1ajsA1 ILE 208 HD13 -0.48 -0.04 -0.12 -0.04 0.88 0.20 1ajsA1 ALA 209 H 0.10 0.66 -0.13 -0.55 8.40 8.48 1ajsA1 ALA 209 HA -0.26 0.02 0.34 -0.75 4.34 3.68 1ajsA1 ALA 209 HB3 -0.30 0.02 0.03 -0.04 1.41 1.12 1ajsA1 SER 210 H 0.01 0.39 -0.36 -0.55 8.46 7.94 1ajsA1 SER 210 HA -0.02 0.03 0.47 -0.75 4.49 4.22 1ajsA1 SER 210 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1ajsA1 SER 210 HB3 -0.03 0.13 0.19 -0.04 3.93 4.19 1ajsA1 VAL 211 H -0.08 0.40 -0.17 -0.55 8.24 7.84 1ajsA1 VAL 211 HA -0.11 0.04 0.45 -0.75 4.13 3.76 1ajsA1 VAL 211 HB -0.17 0.06 0.08 -0.04 2.12 2.04 1ajsA1 VAL 211 HG13 -0.13 0.00 -0.20 -0.04 0.97 0.60 1ajsA1 VAL 211 HG23 -0.11 0.04 0.04 -0.04 0.95 0.88 1ajsA1 MET 212 H -0.06 0.45 -0.13 -0.55 8.47 8.18 1ajsA1 MET 212 HA -0.09 0.03 0.36 -0.75 4.52 4.07 1ajsA1 MET 212 HB2 0.16 0.04 0.09 -0.04 2.15 2.41 1ajsA1 MET 212 HB3 0.21 0.10 -0.04 -0.04 2.03 2.26 1ajsA1 MET 212 HG2 -0.30 -0.01 -0.07 -0.04 2.63 2.21 1ajsA1 MET 212 HG3 -0.15 0.18 0.01 -0.04 2.56 2.56 1ajsA1 MET 212 HE3 -0.03 0.04 -0.31 -0.04 2.10 1.75 1ajsA1 LYS 213 H 0.09 0.58 -0.20 -0.55 8.42 8.32 1ajsA1 LYS 213 HA -0.33 0.04 0.42 -0.75 4.32 3.70 1ajsA1 LYS 213 HB2 -0.18 0.07 0.13 -0.04 1.87 1.85 1ajsA1 LYS 213 HB3 -0.15 0.05 0.14 -0.04 1.79 1.79 1ajsA1 LYS 213 HG2 -0.24 -0.04 -0.06 -0.04 1.46 1.08 1ajsA1 LYS 213 HG3 -0.46 -0.01 0.05 -0.04 1.46 1.00 1ajsA1 LYS 213 HD2 -0.55 -0.02 -0.00 -0.04 1.69 1.07 1ajsA1 LYS 213 HD3 -0.20 -0.08 0.01 -0.04 1.68 1.37 1ajsA1 LYS 213 HE2 -0.22 0.15 0.11 -0.04 2.99 2.99 1ajsA1 LYS 213 HE3 -0.20 -0.12 0.03 -0.04 2.99 2.66 1ajsA1 ARG 214 H -0.17 0.42 -0.15 -0.55 8.46 8.01 1ajsA1 ARG 214 HA -0.31 -0.02 0.42 -0.75 4.34 3.67 1ajsA1 ARG 214 HB2 -0.14 -0.02 0.15 -0.04 1.90 1.85 1ajsA1 ARG 214 HB3 -0.17 0.09 0.19 -0.04 1.80 1.88 1ajsA1 ARG 214 HG2 -0.17 0.04 -0.16 -0.04 1.67 1.34 1ajsA1 ARG 214 HG3 -0.18 -0.04 0.05 -0.04 1.67 1.46 1ajsA1 ARG 214 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1ajsA1 ARG 214 HD3 -0.09 -0.05 0.02 -0.04 3.22 3.06 1ajsA1 ARG 215 H -0.27 0.57 -0.16 -0.55 8.46 8.05 1ajsA1 ARG 215 HA -0.49 0.12 0.81 -0.75 4.34 4.02 1ajsA1 ARG 215 HB2 -0.14 0.02 0.02 -0.04 1.90 1.76 1ajsA1 ARG 215 HB3 -0.09 0.02 0.10 -0.04 1.80 1.78 1ajsA1 ARG 215 HG2 -0.16 -0.05 -0.13 -0.04 1.67 1.29 1ajsA1 ARG 215 HG3 -0.15 0.03 0.00 -0.04 1.67 1.50 1ajsA1 ARG 215 HD2 -0.06 -0.11 0.04 -0.04 3.22 3.04 1ajsA1 ARG 215 HD3 -0.08 0.02 0.00 -0.04 3.22 3.12 1ajsA1 PHE 216 H -0.63 0.35 -0.40 -0.55 8.34 7.11 1ajsA1 PHE 216 HA -0.10 0.08 0.33 -0.75 4.62 4.17 1ajsA1 PHE 216 HB2 -1.03 -0.05 0.26 -0.04 3.15 2.29 1ajsA1 PHE 216 HB3 -0.51 -0.06 0.17 -0.04 3.06 2.62 1ajsA1 PHE 216 HD2 -0.26 0.02 -0.07 -0.04 7.28 6.93 1ajsA1 PHE 216 HE2 -0.05 -0.06 0.02 -0.04 7.38 7.25 1ajsA1 PHE 216 HZ -0.03 -0.08 0.03 -0.04 7.32 7.21 1ajsA1 LEU 217 H 0.03 0.52 -0.01 -0.55 8.37 8.37 1ajsA1 LEU 217 HA 0.25 0.21 0.60 -0.75 4.35 4.65 1ajsA1 LEU 217 HB2 -0.02 -0.15 0.05 -0.04 1.64 1.48 1ajsA1 LEU 217 HB3 0.09 -0.01 -0.08 -0.04 1.64 1.60 1ajsA1 LEU 217 HG -0.06 -0.04 -0.21 -0.04 1.64 1.28 1ajsA1 LEU 217 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.45 1ajsA1 LEU 217 HD23 0.15 0.01 -0.17 -0.04 0.89 0.83 1ajsA1 PHE 218 H 0.43 0.71 0.19 -0.55 8.34 9.11 1ajsA1 PHE 218 HA 0.18 0.21 0.70 -0.75 4.62 4.96 1ajsA1 PHE 218 HB2 0.17 0.08 0.00 -0.04 3.15 3.36 1ajsA1 PHE 218 HB3 -0.03 -0.08 0.09 -0.04 3.06 3.00 1ajsA1 PHE 218 HD2 -0.02 -0.05 -0.19 -0.04 7.28 6.98 1ajsA1 PHE 218 HE2 -0.48 -0.09 -0.16 -0.04 7.38 6.61 1ajsA1 PHE 218 HZ -1.19 -0.08 -0.23 -0.04 7.32 5.79 1ajsA1 PRO 219 HA -0.20 0.12 0.62 -0.51 4.44 4.46 1ajsA1 PRO 219 HB2 -0.51 -0.08 0.02 -0.04 2.28 1.67 1ajsA1 PRO 219 HB3 -0.62 -0.03 0.00 -0.04 2.02 1.34 1ajsA1 PRO 219 HG2 -0.19 0.01 0.04 -0.04 2.03 1.86 1ajsA1 PRO 219 HG3 -0.29 0.05 0.03 -0.04 2.03 1.78 1ajsA1 PRO 219 HD2 -0.74 0.21 0.38 -0.04 3.68 3.49 1ajsA1 PRO 219 HD3 0.04 0.34 0.38 -0.04 3.65 4.36 1ajsA1 PHE 220 H 0.02 0.85 0.33 -0.55 8.34 8.99 1ajsA1 PHE 220 HA 0.09 0.13 0.92 -0.75 4.62 5.00 1ajsA1 PHE 220 HB2 0.23 0.07 -0.08 -0.04 3.15 3.32 1ajsA1 PHE 220 HB3 0.07 -0.07 0.10 -0.04 3.06 3.12 1ajsA1 PHE 220 HD2 0.33 0.12 -0.21 -0.04 7.28 7.48 1ajsA1 PHE 220 HE2 0.35 -0.05 -0.22 -0.04 7.38 7.43 1ajsA1 PHE 220 HZ 0.28 0.01 -0.01 -0.04 7.32 7.56 1ajsA1 PHE 221 H 0.33 0.71 0.22 -0.55 8.34 9.06 1ajsA1 PHE 221 HA 0.09 0.18 0.74 -0.75 4.62 4.88 1ajsA1 PHE 221 HB2 0.01 0.05 0.17 -0.04 3.15 3.35 1ajsA1 PHE 221 HB3 0.01 -0.13 -0.13 -0.04 3.06 2.77 1ajsA1 PHE 221 HD2 -0.12 0.04 -0.16 -0.04 7.28 7.00 1ajsA1 PHE 221 HE2 -0.73 0.05 -0.15 -0.04 7.38 6.51 1ajsA1 PHE 221 HZ -1.94 0.05 -0.16 -0.04 7.32 5.22 1ajsA1 ASP 222 H 0.22 0.76 0.41 -0.55 8.40 9.25 1ajsA1 ASP 222 HA 0.13 0.16 0.83 -0.75 4.63 5.00 1ajsA1 ASP 222 HB2 -0.01 0.10 0.01 -0.04 2.71 2.77 1ajsA1 ASP 222 HB3 -0.04 -0.03 0.20 -0.04 2.70 2.78 1ajsA1 SER 223 H 0.08 0.91 0.17 -0.55 8.46 9.07 1ajsA1 SER 223 HA 0.09 0.03 0.90 -0.75 4.49 4.75 1ajsA1 SER 223 HB2 0.03 0.05 -0.06 -0.04 3.95 3.93 1ajsA1 SER 223 HB3 0.00 0.10 0.07 -0.04 3.93 4.06 1ajsA1 ALA 224 H -0.02 0.25 -0.01 -0.55 8.40 8.08 1ajsA1 ALA 224 HA -0.26 0.10 0.98 -0.75 4.34 4.40 1ajsA1 ALA 224 HB3 -0.56 0.02 0.05 -0.04 1.41 0.87 1ajsA1 TYR 225 H 0.11 0.10 -0.08 -0.55 8.29 7.87 1ajsA1 TYR 225 HA 0.14 0.22 0.78 -0.75 4.56 4.95 1ajsA1 TYR 225 HB2 0.09 0.10 -0.05 -0.04 3.06 3.16 1ajsA1 TYR 225 HB3 0.12 -0.07 0.08 -0.04 2.98 3.08 1ajsA1 TYR 225 HD2 -0.22 0.03 -0.03 -0.04 7.15 6.89 1ajsA1 TYR 225 HE2 -0.17 0.02 -0.03 -0.04 6.85 6.63 1ajsA1 GLN 226 H 0.08 0.19 -0.24 -0.55 8.47 7.95 1ajsA1 GLN 226 HA 0.12 -0.00 0.33 -0.75 4.36 4.05 1ajsA1 GLN 226 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 1ajsA1 GLN 226 HB3 0.09 0.04 0.03 -0.04 2.02 2.13 1ajsA1 GLN 226 HG2 0.07 -0.06 -0.16 -0.04 2.40 2.22 1ajsA1 GLN 226 HG3 0.06 -0.03 -0.12 -0.04 2.39 2.27 1ajsA1 GLN 226 HE21 0.11 0.43 -0.08 -0.04 6.97 7.39 1ajsA1 GLN 226 HE22 0.09 0.29 0.03 -0.04 7.69 8.06 1ajsA1 GLY 227 H 0.07 0.06 0.12 -0.55 8.43 8.13 1ajsA1 GLY 227 HA2 -0.12 -0.06 0.00 -0.51 4.01 3.32 1ajsA1 GLY 227 HA3 -0.20 0.31 0.65 -0.51 4.01 4.26 1ajsA1 PHE 228 H 0.26 0.71 -0.14 -0.55 8.34 8.62 1ajsA1 PHE 228 HA -0.01 0.21 0.58 -0.75 4.62 4.64 1ajsA1 PHE 228 HB2 0.13 0.07 0.04 -0.04 3.15 3.35 1ajsA1 PHE 228 HB3 -0.01 -0.04 -0.04 -0.04 3.06 2.92 1ajsA1 PHE 228 HD2 0.05 0.03 -0.18 -0.04 7.28 7.15 1ajsA1 PHE 228 HE2 0.03 -0.03 -0.34 -0.04 7.38 6.99 1ajsA1 PHE 228 HZ 0.02 0.14 -0.12 -0.04 7.32 7.32 1ajsA1 ALA 229 H 0.15 0.02 -0.05 -0.55 8.40 7.97 1ajsA1 ALA 229 HA 0.11 0.10 0.50 -0.75 4.34 4.29 1ajsA1 ALA 229 HB3 0.14 -0.01 0.06 -0.04 1.41 1.55 1ajsA1 SER 230 H 0.03 -0.17 -0.21 -0.55 8.46 7.57 1ajsA1 SER 230 HA 0.02 0.36 0.85 -0.75 4.49 4.96 1ajsA1 SER 230 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 1ajsA1 SER 230 HB3 0.05 0.02 -0.20 -0.04 3.93 3.76 1ajsA1 GLY 231 H -0.08 0.26 -0.03 -0.55 8.43 8.03 1ajsA1 GLY 231 HA2 -0.21 0.12 0.36 -0.51 4.01 3.77 1ajsA1 GLY 231 HA3 -0.11 0.16 0.60 -0.51 4.01 4.15 1ajsA1 ASN 232 H -0.06 -0.03 -0.36 -0.55 8.53 7.54 1ajsA1 ASN 232 HA -0.11 0.21 0.91 -0.75 4.76 5.02 1ajsA1 ASN 232 HB2 -0.04 0.21 -0.12 -0.04 2.88 2.88 1ajsA1 ASN 232 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.73 1ajsA1 ASN 232 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1ajsA1 ASN 232 HD22 -0.03 0.13 0.02 -0.04 7.74 7.82 1ajsA1 LEU 233 H -0.11 0.30 0.12 -0.55 8.37 8.13 1ajsA1 LEU 233 HA -0.01 -0.04 0.28 -0.75 4.35 3.82 1ajsA1 LEU 233 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1ajsA1 LEU 233 HB3 0.10 0.12 -0.05 -0.04 1.64 1.76 1ajsA1 LEU 233 HG -0.34 -0.04 -0.04 -0.04 1.64 1.18 1ajsA1 LEU 233 HD13 -0.66 0.03 -0.01 -0.04 0.93 0.25 1ajsA1 LEU 233 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.63 1ajsA1 GLU 234 H 0.04 0.08 -0.12 -0.55 8.60 8.05 1ajsA1 GLU 234 HA 0.08 0.22 0.47 -0.75 4.29 4.31 1ajsA1 GLU 234 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 1ajsA1 GLU 234 HB3 0.09 0.08 -0.02 -0.04 1.99 2.10 1ajsA1 GLU 234 HG2 0.09 -0.08 0.05 -0.04 2.34 2.35 1ajsA1 GLU 234 HG3 0.08 0.06 0.01 -0.04 2.34 2.45 1ajsA1 LYS 235 H 0.05 0.04 -0.19 -0.55 8.42 7.76 1ajsA1 LYS 235 HA 0.11 0.12 0.37 -0.75 4.32 4.17 1ajsA1 LYS 235 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1ajsA1 LYS 235 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 1ajsA1 LYS 235 HG2 0.07 -0.02 -0.17 -0.04 1.46 1.30 1ajsA1 LYS 235 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1ajsA1 LYS 235 HD2 0.01 0.03 0.00 -0.04 1.69 1.68 1ajsA1 LYS 235 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1ajsA1 LYS 235 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1ajsA1 LYS 235 HE3 0.01 0.07 -0.00 -0.04 2.99 3.02 1ajsA1 ASP 236 H 0.06 0.40 -0.21 -0.55 8.40 8.10 1ajsA1 ASP 236 HA 0.13 0.07 0.36 -0.75 4.63 4.44 1ajsA1 ASP 236 HB2 0.06 0.14 0.10 -0.04 2.71 2.97 1ajsA1 ASP 236 HB3 0.11 -0.05 0.06 -0.04 2.70 2.78 1ajsA1 ALA 237 H 0.08 0.34 -0.53 -0.55 8.40 7.74 1ajsA1 ALA 237 HA -0.05 0.03 0.72 -0.75 4.34 4.29 1ajsA1 ALA 237 HB3 0.00 0.08 0.15 -0.04 1.41 1.61 1ajsA1 TRP 238 H 0.22 0.44 -0.28 -0.55 7.97 7.80 1ajsA1 TRP 238 HA -0.03 0.05 0.35 -0.75 4.62 4.23 1ajsA1 TRP 238 HB2 -0.00 0.05 0.17 -0.04 3.23 3.41 1ajsA1 TRP 238 HB3 -0.02 0.02 0.13 -0.04 3.23 3.32 1ajsA1 TRP 238 HD1 0.02 0.02 0.00 -0.04 7.22 7.22 1ajsA1 TRP 238 HE1 0.05 0.03 -0.03 -0.04 10.20 10.22 1ajsA1 TRP 238 HE3 -0.09 0.01 -0.16 -0.04 7.59 7.31 1ajsA1 TRP 238 HZ2 -0.17 0.04 -0.04 -0.04 7.44 7.23 1ajsA1 TRP 238 HZ3 0.03 -0.01 -0.03 -0.04 7.13 7.08 1ajsA1 TRP 238 HH2 -0.60 0.08 -0.03 -0.04 7.19 6.61 1ajsA1 ALA 239 H -0.10 0.21 -0.16 -0.55 8.40 7.80 1ajsA1 ALA 239 HA -0.83 0.03 0.35 -0.75 4.34 3.14 1ajsA1 ALA 239 HB3 -1.32 0.03 0.04 -0.04 1.41 0.12 1ajsA1 ILE 240 H -0.57 0.16 -0.22 -0.55 8.25 7.08 1ajsA1 ILE 240 HA -1.10 0.05 0.40 -0.75 4.18 2.77 1ajsA1 ILE 240 HB -0.38 0.22 0.08 -0.04 1.89 1.77 1ajsA1 ILE 240 HG12 -1.11 -0.02 -0.04 -0.04 1.49 0.28 1ajsA1 ILE 240 HG13 -0.87 -0.07 0.02 -0.04 1.21 0.26 1ajsA1 ILE 240 HG23 -0.32 -0.01 -0.22 -0.04 0.93 0.34 1ajsA1 ILE 240 HD13 -0.21 -0.02 0.00 -0.04 0.88 0.61 1ajsA1 ARG 241 H -0.36 0.49 -0.14 -0.55 8.46 7.90 1ajsA1 ARG 241 HA -0.18 0.03 0.48 -0.75 4.34 3.92 1ajsA1 ARG 241 HB2 -0.29 0.06 0.10 -0.04 1.90 1.72 1ajsA1 ARG 241 HB3 -0.15 -0.05 0.03 -0.04 1.80 1.59 1ajsA1 ARG 241 HG2 -0.09 0.10 0.08 -0.04 1.67 1.72 1ajsA1 ARG 241 HG3 -0.15 0.12 0.09 -0.04 1.67 1.69 1ajsA1 ARG 241 HD2 -0.02 -0.07 -0.19 -0.04 3.22 2.89 1ajsA1 ARG 241 HD3 -0.02 -0.07 -0.11 -0.04 3.22 2.97 1ajsA1 TYR 242 H -0.62 0.56 -0.17 -0.55 8.29 7.50 1ajsA1 TYR 242 HA -0.39 0.01 0.44 -0.75 4.56 3.87 1ajsA1 TYR 242 HB2 -1.93 -0.02 0.06 -0.04 3.06 1.12 1ajsA1 TYR 242 HB3 -0.94 0.08 0.13 -0.04 2.98 2.21 1ajsA1 TYR 242 HD2 -0.18 0.01 -0.09 -0.04 7.15 6.84 1ajsA1 TYR 242 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.73 1ajsA1 PHE 243 H 0.04 0.50 -0.16 -0.55 8.34 8.17 1ajsA1 PHE 243 HA -0.20 0.03 0.38 -0.75 4.62 4.08 1ajsA1 PHE 243 HB2 -0.20 0.10 0.11 -0.04 3.15 3.12 1ajsA1 PHE 243 HB3 -0.28 0.02 -0.09 -0.04 3.06 2.67 1ajsA1 PHE 243 HD2 -0.87 0.15 0.01 -0.04 7.28 6.53 1ajsA1 PHE 243 HE2 -0.22 -0.02 -0.07 -0.04 7.38 7.04 1ajsA1 PHE 243 HZ 0.17 -0.05 -0.13 -0.04 7.32 7.27 1ajsA1 VAL 244 H -0.07 0.44 -0.26 -0.55 8.24 7.80 1ajsA1 VAL 244 HA 0.05 0.17 0.47 -0.75 4.13 4.06 1ajsA1 VAL 244 HB -0.08 0.09 0.18 -0.04 2.12 2.27 1ajsA1 VAL 244 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1ajsA1 VAL 244 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 1ajsA1 SER 245 H -0.15 0.63 -0.05 -0.55 8.46 8.34 1ajsA1 SER 245 HA -0.07 -0.01 0.43 -0.75 4.49 4.08 1ajsA1 SER 245 HB2 -0.07 -0.07 0.12 -0.04 3.95 3.89 1ajsA1 SER 245 HB3 -0.10 0.03 0.15 -0.04 3.93 3.96 1ajsA1 GLU 246 H -0.23 0.37 -0.46 -0.55 8.60 7.74 1ajsA1 GLU 246 HA -0.18 0.04 0.48 -0.75 4.29 3.88 1ajsA1 GLU 246 HB2 -0.11 0.05 0.10 -0.04 2.09 2.10 1ajsA1 GLU 246 HB3 -0.17 -0.03 0.13 -0.04 1.99 1.88 1ajsA1 GLU 246 HG2 -1.02 0.08 -0.02 -0.04 2.34 1.33 1ajsA1 GLU 246 HG3 -0.48 -0.08 -0.04 -0.04 2.34 1.69 1ajsA1 GLY 247 H -0.04 0.51 -0.58 -0.55 8.43 7.78 1ajsA1 GLY 247 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 1ajsA1 GLY 247 HA3 -0.08 0.02 0.50 -0.51 4.01 3.93 1ajsA1 PHE 248 H 0.23 0.43 -0.04 -0.55 8.34 8.42 1ajsA1 PHE 248 HA 0.02 0.07 0.52 -0.75 4.62 4.47 1ajsA1 PHE 248 HB2 0.09 -0.02 -0.15 -0.04 3.15 3.03 1ajsA1 PHE 248 HB3 0.05 0.13 -0.21 -0.04 3.06 2.99 1ajsA1 PHE 248 HD2 -0.05 0.15 0.03 -0.04 7.28 7.37 1ajsA1 PHE 248 HE2 -0.22 0.02 -0.11 -0.04 7.38 7.03 1ajsA1 PHE 248 HZ -0.19 0.09 0.05 -0.04 7.32 7.23 1ajsA1 GLU 249 H 0.18 0.15 0.19 -0.55 8.60 8.58 1ajsA1 GLU 249 HA 0.11 0.18 0.58 -0.75 4.29 4.41 1ajsA1 GLU 249 HB2 0.25 -0.01 0.16 -0.04 2.09 2.44 1ajsA1 GLU 249 HB3 0.21 0.05 0.20 -0.04 1.99 2.42 1ajsA1 GLU 249 HG2 0.11 -0.04 -0.11 -0.04 2.34 2.25 1ajsA1 GLU 249 HG3 0.12 0.09 0.01 -0.04 2.34 2.52 1ajsA1 LEU 250 H 0.08 0.36 0.34 -0.55 8.37 8.60 1ajsA1 LEU 250 HA -0.88 0.17 0.59 -0.75 4.35 3.47 1ajsA1 LEU 250 HB2 -0.12 0.10 0.14 -0.04 1.64 1.72 1ajsA1 LEU 250 HB3 -0.12 0.13 -0.25 -0.04 1.64 1.36 1ajsA1 LEU 250 HG 0.05 -0.03 -0.20 -0.04 1.64 1.41 1ajsA1 LEU 250 HD13 0.08 -0.03 -0.42 -0.04 0.93 0.51 1ajsA1 LEU 250 HD23 0.09 -0.01 -0.23 -0.04 0.89 0.70 1ajsA1 PHE 251 H -0.17 0.53 0.39 -0.55 8.34 8.54 1ajsA1 PHE 251 HA -0.06 0.28 0.98 -0.75 4.62 5.06 1ajsA1 PHE 251 HB2 -0.75 -0.00 0.13 -0.04 3.15 2.48 1ajsA1 PHE 251 HB3 -0.50 -0.07 -0.02 -0.04 3.06 2.43 1ajsA1 PHE 251 HD2 -0.54 0.06 -0.11 -0.04 7.28 6.65 1ajsA1 PHE 251 HE2 -0.02 0.07 -0.05 -0.04 7.38 7.33 1ajsA1 PHE 251 HZ -0.40 0.01 -0.10 -0.04 7.32 6.78 1ajsA1 CYS 252 H 0.12 0.66 0.26 -0.55 8.50 8.98 1ajsA1 CYS 252 HA 0.32 0.20 0.80 -0.75 4.58 5.14 1ajsA1 CYS 252 HB2 0.09 0.08 -0.13 -0.04 2.97 2.97 1ajsA1 CYS 252 HB3 0.06 -0.01 0.08 -0.04 2.97 3.05 1ajsA1 ALA 253 H 0.37 0.80 0.24 -0.55 8.40 9.27 1ajsA1 ALA 253 HA 0.19 0.13 0.75 -0.75 4.34 4.66 1ajsA1 ALA 253 HB3 0.28 -0.00 0.07 -0.04 1.41 1.71 1ajsA1 GLN 254 H 0.08 0.90 0.44 -0.55 8.47 9.35 1ajsA1 GLN 254 HA -0.08 0.25 0.89 -0.75 4.36 4.67 1ajsA1 GLN 254 HB2 0.02 -0.10 0.08 -0.04 2.15 2.12 1ajsA1 GLN 254 HB3 -0.33 0.02 -0.04 -0.04 2.02 1.63 1ajsA1 GLN 254 HG2 -0.03 -0.02 -0.12 -0.04 2.40 2.18 1ajsA1 GLN 254 HG3 0.03 0.13 -0.12 -0.04 2.39 2.39 1ajsA1 GLN 254 HE21 0.11 0.47 -0.04 -0.04 6.97 7.47 1ajsA1 GLN 254 HE22 -0.03 -0.06 -0.08 -0.04 7.69 7.48 1ajsA1 SER 255 H -0.24 0.54 0.36 -0.55 8.46 8.58 1ajsA1 SER 255 HA -0.06 0.18 1.03 -0.75 4.49 4.88 1ajsA1 SER 255 HB2 -0.13 -0.07 0.11 -0.04 3.95 3.82 1ajsA1 SER 255 HB3 -0.24 0.11 0.29 -0.04 3.93 4.05 1ajsA1 PHE 256 H 0.13 0.70 0.29 -0.55 8.34 8.90 1ajsA1 PHE 256 HA 0.14 0.20 0.82 -0.75 4.62 5.03 1ajsA1 PHE 256 HB2 -0.05 0.06 -0.01 -0.04 3.15 3.11 1ajsA1 PHE 256 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.06 1ajsA1 PHE 256 HD2 0.21 0.01 -0.28 -0.04 7.28 7.18 1ajsA1 PHE 256 HE2 0.10 0.03 -0.23 -0.04 7.38 7.24 1ajsA1 PHE 256 HZ -0.08 0.06 -0.12 -0.04 7.32 7.13 1ajsA1 SER 257 H -0.06 0.07 -0.04 -0.55 8.46 7.89 1ajsA1 SER 257 HA -0.15 0.04 0.16 -0.75 4.49 3.79 1ajsA1 SER 257 HB2 -0.13 0.01 0.12 -0.04 3.95 3.92 1ajsA1 SER 257 HB3 -0.15 0.07 0.04 -0.04 3.93 3.85 1ajsA1 LYS 258 H -0.15 0.16 -0.09 -0.55 8.42 7.79 1ajsA1 LYS 258 HA -0.27 0.19 0.77 -0.75 4.32 4.26 1ajsA1 LYS 258 HB2 -0.10 0.08 0.12 -0.04 1.87 1.93 1ajsA1 LYS 258 HB3 -0.24 0.06 -0.02 -0.04 1.79 1.54 1ajsA1 LYS 258 HG2 -0.06 0.05 -0.02 -0.04 1.46 1.38 1ajsA1 LYS 258 HG3 0.08 0.05 -0.05 -0.04 1.46 1.51 1ajsA1 LYS 258 HD2 -0.24 -0.27 0.10 -0.04 1.69 1.24 1ajsA1 LYS 258 HD3 -0.66 0.19 0.05 -0.04 1.68 1.21 1ajsA1 LYS 258 HE2 -0.04 0.13 0.02 -0.04 2.99 3.06 1ajsA1 LYS 258 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1ajsA1 ASN 259 H 0.20 0.11 -0.06 -0.55 8.53 8.23 1ajsA1 ASN 259 HA 0.29 0.17 0.44 -0.75 4.76 4.91 1ajsA1 ASN 259 HB2 0.25 0.03 0.08 -0.04 2.88 3.20 1ajsA1 ASN 259 HB3 0.28 0.06 0.01 -0.04 2.79 3.10 1ajsA1 ASN 259 HD21 0.10 0.01 -0.01 -0.04 7.03 7.09 1ajsA1 ASN 259 HD22 0.21 0.29 0.02 -0.04 7.74 8.22 1ajsA1 PHE 260 H 0.32 0.13 -0.41 -0.55 8.34 7.83 1ajsA1 PHE 260 HA 0.25 0.24 0.88 -0.75 4.62 5.24 1ajsA1 PHE 260 HB2 0.07 0.13 0.07 -0.04 3.15 3.38 1ajsA1 PHE 260 HB3 -0.05 -0.03 0.01 -0.04 3.06 2.96 1ajsA1 PHE 260 HD2 0.01 -0.06 -0.09 -0.04 7.28 7.10 1ajsA1 PHE 260 HE2 -0.75 0.02 -0.10 -0.04 7.38 6.51 1ajsA1 PHE 260 HZ -1.15 0.04 -0.06 -0.04 7.32 6.10 1ajsA1 GLY 261 H 0.04 0.06 -0.49 -0.55 8.43 7.49 1ajsA1 GLY 261 HA2 -0.21 0.09 0.47 -0.51 4.01 3.85 1ajsA1 GLY 261 HA3 0.11 0.09 0.50 -0.51 4.01 4.21 1ajsA1 LEU 262 H -0.08 0.17 -0.16 -0.55 8.37 7.76 1ajsA1 LEU 262 HA 0.04 0.22 0.70 -0.75 4.35 4.56 1ajsA1 LEU 262 HB2 0.02 0.07 -0.04 -0.04 1.64 1.64 1ajsA1 LEU 262 HB3 -0.04 -0.15 0.11 -0.04 1.64 1.52 1ajsA1 LEU 262 HG 0.08 0.21 -0.25 -0.04 1.64 1.65 1ajsA1 LEU 262 HD13 -0.17 -0.03 -0.03 -0.04 0.93 0.66 1ajsA1 LEU 262 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1ajsA1 TYR 263 H -0.13 0.33 -0.35 -0.55 8.29 7.59 1ajsA1 TYR 263 HA 0.06 -0.11 0.36 -0.75 4.56 4.12 1ajsA1 TYR 263 HB2 0.07 0.03 0.06 -0.04 3.06 3.18 1ajsA1 TYR 263 HB3 0.08 0.02 -0.01 -0.04 2.98 3.02 1ajsA1 TYR 263 HD2 0.07 0.00 -0.02 -0.04 7.15 7.17 1ajsA1 TYR 263 HE2 0.09 0.11 0.09 -0.04 6.85 7.10 1ajsA1 ASN 264 H 0.20 0.16 -0.20 -0.55 8.53 8.14 1ajsA1 ASN 264 HA 0.09 0.15 0.57 -0.75 4.76 4.81 1ajsA1 ASN 264 HB2 0.06 0.07 0.14 -0.04 2.88 3.11 1ajsA1 ASN 264 HB3 0.11 -0.00 0.04 -0.04 2.79 2.90 1ajsA1 ASN 264 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 1ajsA1 ASN 264 HD22 0.06 0.03 -0.01 -0.04 7.74 7.78 1ajsA1 GLU 265 H 0.02 0.52 -0.33 -0.55 8.60 8.26 1ajsA1 GLU 265 HA -0.04 0.24 0.82 -0.75 4.29 4.56 1ajsA1 GLU 265 HB2 -0.06 0.03 0.04 -0.04 2.09 2.07 1ajsA1 GLU 265 HB3 -0.09 -0.18 0.12 -0.04 1.99 1.80 1ajsA1 GLU 265 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.09 1ajsA1 GLU 265 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.17 1ajsA1 ARG 266 H -0.01 0.27 -0.10 -0.55 8.46 8.07 1ajsA1 ARG 266 HA -0.03 -0.05 0.31 -0.75 4.34 3.81 1ajsA1 ARG 266 HB2 -0.14 0.16 -0.06 -0.04 1.90 1.82 1ajsA1 ARG 266 HB3 -0.12 -0.11 -0.01 -0.04 1.80 1.52 1ajsA1 ARG 266 HG2 -0.04 0.04 -0.44 -0.04 1.67 1.19 1ajsA1 ARG 266 HG3 -0.06 0.06 -0.11 -0.04 1.67 1.52 1ajsA1 ARG 266 HD2 0.03 0.20 0.13 -0.04 3.22 3.54 1ajsA1 ARG 266 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1ajsA1 VAL 267 H -0.03 0.09 -0.03 -0.55 8.24 7.73 1ajsA1 VAL 267 HA -0.19 0.32 0.80 -0.75 4.13 4.31 1ajsA1 VAL 267 HB 0.02 -0.15 0.02 -0.04 2.12 1.97 1ajsA1 VAL 267 HG13 -0.42 0.04 -0.21 -0.04 0.97 0.33 1ajsA1 VAL 267 HG23 -0.18 0.03 -0.24 -0.04 0.95 0.52 1ajsA1 GLY 268 H 0.01 0.64 0.39 -0.55 8.43 8.92 1ajsA1 GLY 268 HA2 0.29 0.08 0.67 -0.51 4.01 4.54 1ajsA1 GLY 268 HA3 0.12 0.09 0.03 -0.51 4.01 3.74 1ajsA1 ASN 269 H 0.20 0.54 0.26 -0.55 8.53 8.98 1ajsA1 ASN 269 HA 0.25 0.24 0.66 -0.75 4.76 5.17 1ajsA1 ASN 269 HB2 0.33 0.00 -0.30 -0.04 2.88 2.88 1ajsA1 ASN 269 HB3 0.20 -0.04 -0.09 -0.04 2.79 2.82 1ajsA1 ASN 269 HD21 -0.03 0.07 -0.17 -0.04 7.03 6.86 1ajsA1 ASN 269 HD22 0.01 -0.04 -0.32 -0.04 7.74 7.35 1ajsA1 LEU 270 H 0.11 0.69 0.21 -0.55 8.37 8.83 1ajsA1 LEU 270 HA 0.07 0.16 0.95 -0.75 4.35 4.78 1ajsA1 LEU 270 HB2 0.08 -0.05 0.07 -0.04 1.64 1.69 1ajsA1 LEU 270 HB3 -0.02 0.01 0.17 -0.04 1.64 1.76 1ajsA1 LEU 270 HG -0.32 0.04 -0.37 -0.04 1.64 0.94 1ajsA1 LEU 270 HD13 -0.01 0.03 -0.18 -0.04 0.93 0.73 1ajsA1 LEU 270 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 1ajsA1 THR 271 H 0.03 0.72 0.29 -0.55 8.28 8.78 1ajsA1 THR 271 HA -0.02 0.25 0.93 -0.75 4.39 4.78 1ajsA1 THR 271 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 1ajsA1 THR 271 HG23 0.00 0.02 -0.20 -0.04 1.22 0.99 1ajsA1 VAL 272 H -0.03 0.75 0.37 -0.55 8.24 8.78 1ajsA1 VAL 272 HA 0.13 0.27 1.05 -0.75 4.13 4.82 1ajsA1 VAL 272 HB -0.06 -0.11 0.06 -0.04 2.12 1.98 1ajsA1 VAL 272 HG13 0.16 0.01 -0.22 -0.04 0.97 0.88 1ajsA1 VAL 272 HG23 -0.45 0.01 -0.25 -0.04 0.95 0.22 1ajsA1 VAL 273 H 0.17 0.71 0.32 -0.55 8.24 8.89 1ajsA1 VAL 273 HA 0.05 0.27 1.01 -0.75 4.13 4.71 1ajsA1 VAL 273 HB 0.07 -0.05 0.13 -0.04 2.12 2.23 1ajsA1 VAL 273 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 1ajsA1 VAL 273 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1ajsA1 ALA 274 H 0.05 0.64 0.26 -0.55 8.40 8.81 1ajsA1 ALA 274 HA 0.11 0.18 1.00 -0.75 4.34 4.88 1ajsA1 ALA 274 HB3 0.07 -0.02 0.00 -0.04 1.41 1.42 1ajsA1 LYS 275 H 0.08 0.09 0.16 -0.55 8.42 8.20 1ajsA1 LYS 275 HA 0.04 0.18 0.43 -0.75 4.32 4.22 1ajsA1 LYS 275 HB2 0.06 -0.08 0.16 -0.04 1.87 1.97 1ajsA1 LYS 275 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 1ajsA1 LYS 275 HG2 0.03 0.09 0.06 -0.04 1.46 1.60 1ajsA1 LYS 275 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1ajsA1 LYS 275 HD2 0.05 -0.04 0.04 -0.04 1.69 1.69 1ajsA1 LYS 275 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1ajsA1 LYS 275 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 1ajsA1 LYS 275 HE3 0.02 0.14 0.05 -0.04 2.99 3.16 1ajsA1 GLU 276 H 0.04 0.04 0.00 -0.55 8.60 8.14 1ajsA1 GLU 276 HA 0.02 0.35 0.83 -0.75 4.29 4.73 1ajsA1 GLU 276 HB2 0.01 0.09 0.12 -0.04 2.09 2.26 1ajsA1 GLU 276 HB3 0.02 0.03 -0.13 -0.04 1.99 1.88 1ajsA1 GLU 276 HG2 0.02 -0.31 -0.47 -0.04 2.34 1.53 1ajsA1 GLU 276 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 1ajsA1 PRO 277 HA 0.01 0.17 0.47 -0.51 4.44 4.57 1ajsA1 PRO 277 HB2 0.00 -0.07 0.01 -0.04 2.28 2.18 1ajsA1 PRO 277 HB3 0.00 0.28 0.16 -0.04 2.02 2.42 1ajsA1 PRO 277 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 1ajsA1 PRO 277 HG3 0.00 0.43 0.10 -0.04 2.03 2.52 1ajsA1 PRO 277 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 1ajsA1 PRO 277 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 1ajsA1 ASP 278 H 0.01 0.15 -0.12 -0.55 8.40 7.88 1ajsA1 ASP 278 HA -0.00 0.09 0.44 -0.75 4.63 4.41 1ajsA1 ASP 278 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 1ajsA1 ASP 278 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1ajsA1 SER 279 H 0.01 0.17 -0.25 -0.55 8.46 7.85 1ajsA1 SER 279 HA 0.01 0.05 0.40 -0.75 4.49 4.20 1ajsA1 SER 279 HB2 0.04 0.15 0.11 -0.04 3.95 4.21 1ajsA1 SER 279 HB3 0.05 0.02 -0.10 -0.04 3.93 3.87 1ajsA1 ILE 280 H 0.01 0.34 -0.30 -0.55 8.25 7.75 1ajsA1 ILE 280 HA -0.01 -0.00 0.34 -0.75 4.18 3.76 1ajsA1 ILE 280 HB -0.00 0.27 0.06 -0.04 1.89 2.18 1ajsA1 ILE 280 HG12 0.02 0.00 -0.09 -0.04 1.49 1.38 1ajsA1 ILE 280 HG13 0.01 -0.02 -0.46 -0.04 1.21 0.70 1ajsA1 ILE 280 HG23 -0.01 0.01 -0.29 -0.04 0.93 0.60 1ajsA1 ILE 280 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.58 1ajsA1 LEU 281 H -0.01 0.35 -0.20 -0.55 8.37 7.97 1ajsA1 LEU 281 HA -0.02 0.00 0.43 -0.75 4.35 4.01 1ajsA1 LEU 281 HB2 -0.01 0.20 0.20 -0.04 1.64 1.99 1ajsA1 LEU 281 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1ajsA1 LEU 281 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 1ajsA1 LEU 281 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1ajsA1 LEU 281 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1ajsA1 ARG 282 H -0.02 0.36 -0.16 -0.55 8.46 8.09 1ajsA1 ARG 282 HA -0.06 0.04 0.50 -0.75 4.34 4.07 1ajsA1 ARG 282 HB2 -0.04 0.07 0.13 -0.04 1.90 2.03 1ajsA1 ARG 282 HB3 -0.10 -0.00 0.04 -0.04 1.80 1.70 1ajsA1 ARG 282 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.56 1ajsA1 ARG 282 HG3 -0.03 0.16 0.07 -0.04 1.67 1.83 1ajsA1 ARG 282 HD2 -0.06 0.00 -0.00 -0.04 3.22 3.12 1ajsA1 ARG 282 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1ajsA1 VAL 283 H -0.02 0.67 -0.03 -0.55 8.24 8.31 1ajsA1 VAL 283 HA 0.09 0.05 0.41 -0.75 4.13 3.92 1ajsA1 VAL 283 HB -0.06 0.05 0.11 -0.04 2.12 2.17 1ajsA1 VAL 283 HG13 -0.51 -0.01 -0.18 -0.04 0.97 0.23 1ajsA1 VAL 283 HG23 0.09 0.03 -0.02 -0.04 0.95 1.00 1ajsA1 LEU 284 H -0.04 0.75 -0.07 -0.55 8.37 8.46 1ajsA1 LEU 284 HA -0.05 -0.02 0.40 -0.75 4.35 3.93 1ajsA1 LEU 284 HB2 -0.02 0.14 0.11 -0.04 1.64 1.83 1ajsA1 LEU 284 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1ajsA1 LEU 284 HG -0.04 0.18 0.03 -0.04 1.64 1.77 1ajsA1 LEU 284 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.84 1ajsA1 LEU 284 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.64 1ajsA1 SER 285 H -0.02 0.50 -0.31 -0.55 8.46 8.07 1ajsA1 SER 285 HA -0.01 -0.03 0.47 -0.75 4.49 4.17 1ajsA1 SER 285 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1ajsA1 SER 285 HB3 -0.03 0.14 0.17 -0.04 3.93 4.18 1ajsA1 GLN 286 H 0.01 0.44 -0.25 -0.55 8.47 8.13 1ajsA1 GLN 286 HA 0.06 0.04 0.57 -0.75 4.36 4.28 1ajsA1 GLN 286 HB2 0.25 0.12 0.13 -0.04 2.15 2.61 1ajsA1 GLN 286 HB3 0.18 -0.03 0.04 -0.04 2.02 2.17 1ajsA1 GLN 286 HG2 -0.25 0.15 0.06 -0.04 2.40 2.33 1ajsA1 GLN 286 HG3 -0.95 -0.01 0.00 -0.04 2.39 1.39 1ajsA1 GLN 286 HE21 -0.15 -0.02 -0.02 -0.04 6.97 6.73 1ajsA1 GLN 286 HE22 -0.38 0.00 -0.02 -0.04 7.69 7.25 1ajsA1 MET 287 H 0.09 0.52 -0.05 -0.55 8.47 8.48 1ajsA1 MET 287 HA 0.14 0.02 0.47 -0.75 4.52 4.40 1ajsA1 MET 287 HB2 -0.03 0.07 0.11 -0.04 2.15 2.25 1ajsA1 MET 287 HB3 -0.01 -0.05 -0.02 -0.04 2.03 1.92 1ajsA1 MET 287 HG2 0.06 -0.03 -0.02 -0.04 2.63 2.60 1ajsA1 MET 287 HG3 0.21 0.03 -0.06 -0.04 2.56 2.71 1ajsA1 MET 287 HE3 -0.78 0.01 -0.11 -0.04 2.10 1.18 1ajsA1 GLN 288 H 0.02 0.53 -0.25 -0.55 8.47 8.22 1ajsA1 GLN 288 HA -0.01 -0.02 0.31 -0.75 4.36 3.89 1ajsA1 GLN 288 HB2 0.00 0.23 0.13 -0.04 2.15 2.47 1ajsA1 GLN 288 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.89 1ajsA1 GLN 288 HG2 0.00 -0.13 0.03 -0.04 2.40 2.26 1ajsA1 GLN 288 HG3 0.00 0.15 0.06 -0.04 2.39 2.56 1ajsA1 GLN 288 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1ajsA1 GLN 288 HE22 0.01 -0.10 0.02 -0.04 7.69 7.58 1ajsA1 LYS 289 H 0.03 0.34 -0.29 -0.55 8.42 7.95 1ajsA1 LYS 289 HA -0.01 0.01 0.45 -0.75 4.32 4.02 1ajsA1 LYS 289 HB2 0.09 0.19 0.13 -0.04 1.87 2.24 1ajsA1 LYS 289 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.76 1ajsA1 LYS 289 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1ajsA1 LYS 289 HG3 0.03 0.02 0.09 -0.04 1.46 1.55 1ajsA1 LYS 289 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1ajsA1 LYS 289 HD3 0.10 0.04 0.08 -0.04 1.68 1.85 1ajsA1 LYS 289 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 1ajsA1 LYS 289 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1ajsA1 ILE 290 H 0.03 0.37 -0.25 -0.55 8.25 7.86 1ajsA1 ILE 290 HA -0.05 0.07 0.41 -0.75 4.18 3.87 1ajsA1 ILE 290 HB 0.02 0.08 0.14 -0.04 1.89 2.08 1ajsA1 ILE 290 HG12 0.06 0.01 -0.06 -0.04 1.49 1.45 1ajsA1 ILE 290 HG13 0.13 0.09 0.01 -0.04 1.21 1.41 1ajsA1 ILE 290 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1ajsA1 ILE 290 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.95 1ajsA1 VAL 291 H -0.13 0.59 -0.05 -0.55 8.24 8.10 1ajsA1 VAL 291 HA -0.72 -0.05 0.41 -0.75 4.13 3.01 1ajsA1 VAL 291 HB -0.12 0.08 0.07 -0.04 2.12 2.11 1ajsA1 VAL 291 HG13 -0.25 0.06 -0.28 -0.04 0.97 0.47 1ajsA1 VAL 291 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.72 1ajsA1 ARG 292 H -0.12 0.61 -0.19 -0.55 8.46 8.21 1ajsA1 ARG 292 HA -0.10 0.05 0.47 -0.75 4.34 4.01 1ajsA1 ARG 292 HB2 -0.06 0.16 0.19 -0.04 1.90 2.15 1ajsA1 ARG 292 HB3 -0.06 0.11 0.10 -0.04 1.80 1.92 1ajsA1 ARG 292 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.52 1ajsA1 ARG 292 HG3 -0.06 -0.01 0.12 -0.04 1.67 1.67 1ajsA1 ARG 292 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 1ajsA1 ARG 292 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 1ajsA1 VAL 293 H -0.12 0.37 -0.36 -0.55 8.24 7.57 1ajsA1 VAL 293 HA -0.06 0.11 0.65 -0.75 4.13 4.07 1ajsA1 VAL 293 HB -0.05 -0.04 0.16 -0.04 2.12 2.16 1ajsA1 VAL 293 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 1ajsA1 VAL 293 HG23 -0.07 0.05 0.00 -0.04 0.95 0.89 1ajsA1 THR 294 H -0.25 0.34 -0.37 -0.55 8.28 7.46 1ajsA1 THR 294 HA -0.08 0.16 0.88 -0.75 4.39 4.59 1ajsA1 THR 294 HB -0.85 -0.08 0.14 -0.04 4.32 3.49 1ajsA1 THR 294 HG23 -0.08 -0.03 -0.08 -0.04 1.22 0.99 1ajsA1 TRP 295 H -0.53 0.35 0.20 -0.55 7.97 7.45 1ajsA1 TRP 295 HA 0.01 0.20 0.80 -0.75 4.62 4.87 1ajsA1 TRP 295 HB2 0.01 0.02 0.16 -0.04 3.23 3.37 1ajsA1 TRP 295 HB3 0.01 -0.00 -0.04 -0.04 3.23 3.15 1ajsA1 TRP 295 HD1 0.00 0.02 -0.65 -0.04 7.22 6.56 1ajsA1 TRP 295 HE1 0.01 0.13 -0.18 -0.04 10.20 10.12 1ajsA1 TRP 295 HE3 0.02 0.07 -0.11 -0.04 7.59 7.52 1ajsA1 TRP 295 HZ2 0.03 0.14 -0.00 -0.04 7.44 7.57 1ajsA1 TRP 295 HZ3 0.03 -0.00 -0.00 -0.04 7.13 7.11 1ajsA1 TRP 295 HH2 0.05 0.05 -0.06 -0.04 7.19 7.18 1ajsA1 SER 296 H -0.12 0.32 0.08 -0.55 8.46 8.19 1ajsA1 SER 296 HA -0.05 0.10 0.47 -0.75 4.49 4.26 1ajsA1 SER 296 HB2 0.02 -0.02 -0.20 -0.04 3.95 3.71 1ajsA1 SER 296 HB3 0.04 0.08 0.29 -0.04 3.93 4.30 1ajsA1 ASN 297 H 0.28 0.78 -0.01 -0.55 8.53 9.03 1ajsA1 ASN 297 HA 0.22 0.18 0.41 -0.75 4.76 4.82 1ajsA1 ASN 297 HB2 0.11 0.07 -0.06 -0.04 2.88 2.96 1ajsA1 ASN 297 HB3 0.04 0.01 -0.05 -0.04 2.79 2.75 1ajsA1 ASN 297 HD21 -0.68 -0.06 -0.08 -0.04 7.03 6.17 1ajsA1 ASN 297 HD22 -0.23 0.06 -0.23 -0.04 7.74 7.29 1ajsA1 PRO 298 HA -0.18 0.14 0.59 -0.51 4.44 4.47 1ajsA1 PRO 298 HB2 -0.16 0.02 -0.04 -0.04 2.28 2.06 1ajsA1 PRO 298 HB3 -0.03 0.06 -0.12 -0.04 2.02 1.89 1ajsA1 PRO 298 HG2 0.00 -0.09 -0.05 -0.04 2.03 1.84 1ajsA1 PRO 298 HG3 0.08 0.01 -0.13 -0.04 2.03 1.96 1ajsA1 PRO 298 HD2 0.11 0.14 0.07 -0.04 3.68 3.95 1ajsA1 PRO 298 HD3 0.23 0.42 0.09 -0.04 3.65 4.34 1ajsA1 PRO 299 HA -0.04 0.12 0.55 -0.51 4.44 4.56 1ajsA1 PRO 299 HB2 -0.10 -0.13 0.08 -0.04 2.28 2.10 1ajsA1 PRO 299 HB3 -0.08 0.10 0.13 -0.04 2.02 2.13 1ajsA1 PRO 299 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 1ajsA1 PRO 299 HG3 -0.18 0.07 0.09 -0.04 2.03 1.98 1ajsA1 PRO 299 HD2 -0.30 0.08 0.18 -0.04 3.68 3.60 1ajsA1 PRO 299 HD3 -0.29 0.20 0.20 -0.04 3.65 3.73 1ajsA1 ALA 300 H -0.03 0.16 0.19 -0.55 8.40 8.16 1ajsA1 ALA 300 HA -0.11 0.16 0.81 -0.75 4.34 4.45 1ajsA1 ALA 300 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1ajsA1 GLN 301 H -0.06 0.14 0.08 -0.55 8.47 8.09 1ajsA1 GLN 301 HA -0.07 0.11 0.36 -0.75 4.36 4.01 1ajsA1 GLN 301 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1ajsA1 GLN 301 HB3 -0.06 -0.02 0.13 -0.04 2.02 2.03 1ajsA1 GLN 301 HG2 -0.03 0.05 -0.03 -0.04 2.40 2.34 1ajsA1 GLN 301 HG3 -0.06 -0.04 -0.26 -0.04 2.39 1.99 1ajsA1 GLN 301 HE21 -0.02 0.06 -0.01 -0.04 6.97 6.96 1ajsA1 GLN 301 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1ajsA1 GLY 302 H -0.15 0.20 -0.14 -0.55 8.43 7.81 1ajsA1 GLY 302 HA2 -0.17 0.06 0.38 -0.51 4.01 3.77 1ajsA1 GLY 302 HA3 -0.21 0.10 0.20 -0.51 4.01 3.59 1ajsA1 ALA 303 H -0.34 0.24 -0.23 -0.55 8.40 7.52 1ajsA1 ALA 303 HA -0.81 -0.00 0.40 -0.75 4.34 3.17 1ajsA1 ALA 303 HB3 -0.61 0.05 0.10 -0.04 1.41 0.91 1ajsA1 ARG 304 H -0.19 0.61 -0.23 -0.55 8.46 8.09 1ajsA1 ARG 304 HA -0.10 -0.02 0.40 -0.75 4.34 3.87 1ajsA1 ARG 304 HB2 -0.10 0.17 0.11 -0.04 1.90 2.04 1ajsA1 ARG 304 HB3 -0.08 -0.02 -0.03 -0.04 1.80 1.63 1ajsA1 ARG 304 HG2 -0.07 -0.07 0.01 -0.04 1.67 1.50 1ajsA1 ARG 304 HG3 -0.09 0.13 0.03 -0.04 1.67 1.69 1ajsA1 ARG 304 HD2 -0.07 -0.04 -0.15 -0.04 3.22 2.92 1ajsA1 ARG 304 HD3 -0.07 0.02 -0.04 -0.04 3.22 3.09 1ajsA1 ILE 305 H -0.18 0.43 -0.19 -0.55 8.25 7.77 1ajsA1 ILE 305 HA -0.11 0.04 0.39 -0.75 4.18 3.75 1ajsA1 ILE 305 HB -0.20 0.11 0.16 -0.04 1.89 1.91 1ajsA1 ILE 305 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.29 1ajsA1 ILE 305 HG13 -0.10 0.13 0.05 -0.04 1.21 1.25 1ajsA1 ILE 305 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1ajsA1 ILE 305 HD13 -0.07 -0.03 -0.07 -0.04 0.88 0.67 1ajsA1 VAL 306 H -0.39 0.56 -0.10 -0.55 8.24 7.76 1ajsA1 VAL 306 HA -0.90 0.01 0.42 -0.75 4.13 2.91 1ajsA1 VAL 306 HB -0.43 0.06 0.09 -0.04 2.12 1.80 1ajsA1 VAL 306 HG13 -1.02 -0.01 -0.17 -0.04 0.97 -0.27 1ajsA1 VAL 306 HG23 -1.32 0.02 -0.03 -0.04 0.95 -0.43 1ajsA1 ALA 307 H -0.12 0.67 -0.17 -0.55 8.40 8.22 1ajsA1 ALA 307 HA -0.09 0.03 0.30 -0.75 4.34 3.83 1ajsA1 ALA 307 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 1ajsA1 ARG 308 H -0.09 0.60 -0.22 -0.55 8.46 8.21 1ajsA1 ARG 308 HA -0.03 0.01 0.31 -0.75 4.34 3.88 1ajsA1 ARG 308 HB2 -0.05 0.09 0.13 -0.04 1.90 2.03 1ajsA1 ARG 308 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1ajsA1 ARG 308 HG2 -0.04 -0.08 -0.00 -0.04 1.67 1.51 1ajsA1 ARG 308 HG3 -0.06 0.29 0.09 -0.04 1.67 1.96 1ajsA1 ARG 308 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1ajsA1 ARG 308 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ajsA1 THR 309 H -0.07 0.44 -0.30 -0.55 8.28 7.80 1ajsA1 THR 309 HA 0.05 -0.01 0.44 -0.75 4.39 4.12 1ajsA1 THR 309 HB 0.01 0.08 0.07 -0.04 4.32 4.44 1ajsA1 THR 309 HG23 -0.06 -0.02 -0.21 -0.04 1.22 0.88 1ajsA1 LEU 310 H -0.03 0.60 -0.08 -0.55 8.37 8.32 1ajsA1 LEU 310 HA 0.43 0.01 0.43 -0.75 4.35 4.46 1ajsA1 LEU 310 HB2 -0.04 0.08 -0.02 -0.04 1.64 1.61 1ajsA1 LEU 310 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 1ajsA1 LEU 310 HG -0.15 0.15 0.02 -0.04 1.64 1.62 1ajsA1 LEU 310 HD13 -0.11 -0.01 -0.20 -0.04 0.93 0.57 1ajsA1 LEU 310 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 1ajsA1 SER 311 H 0.02 0.28 -0.56 -0.55 8.46 7.65 1ajsA1 SER 311 HA -0.02 0.18 0.85 -0.75 4.49 4.75 1ajsA1 SER 311 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 1ajsA1 SER 311 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1ajsA1 ASP 312 H 0.08 0.29 -0.38 -0.55 8.40 7.84 1ajsA1 ASP 312 HA 0.04 0.19 0.80 -0.75 4.63 4.90 1ajsA1 ASP 312 HB2 0.03 0.10 0.06 -0.04 2.71 2.87 1ajsA1 ASP 312 HB3 0.06 0.10 0.27 -0.04 2.70 3.09 1ajsA1 PRO 313 HA 0.12 0.09 0.36 -0.51 4.44 4.51 1ajsA1 PRO 313 HB2 0.04 0.00 0.05 -0.04 2.28 2.33 1ajsA1 PRO 313 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1ajsA1 PRO 313 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 1ajsA1 PRO 313 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 1ajsA1 PRO 313 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1ajsA1 PRO 313 HD3 0.01 0.46 0.10 -0.04 3.65 4.18 1ajsA1 GLU 314 H 0.09 0.14 -0.24 -0.55 8.60 8.04 1ajsA1 GLU 314 HA 0.13 0.12 0.49 -0.75 4.29 4.28 1ajsA1 GLU 314 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 1ajsA1 GLU 314 HB3 0.07 -0.01 0.09 -0.04 1.99 2.09 1ajsA1 GLU 314 HG2 0.08 0.00 -0.44 -0.04 2.34 1.95 1ajsA1 GLU 314 HG3 0.08 0.00 -0.03 -0.04 2.34 2.36 1ajsA1 LEU 315 H 0.12 0.15 -0.08 -0.55 8.37 8.02 1ajsA1 LEU 315 HA 0.10 0.00 0.54 -0.75 4.35 4.23 1ajsA1 LEU 315 HB2 0.10 0.06 0.26 -0.04 1.64 2.02 1ajsA1 LEU 315 HB3 0.10 0.04 0.09 -0.04 1.64 1.83 1ajsA1 LEU 315 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 1ajsA1 LEU 315 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 1ajsA1 LEU 315 HD23 0.03 0.03 -0.02 -0.04 0.89 0.90 1ajsA1 PHE 316 H 0.29 0.74 -0.03 -0.55 8.34 8.80 1ajsA1 PHE 316 HA 0.26 -0.01 0.33 -0.75 4.62 4.44 1ajsA1 PHE 316 HB2 0.12 0.16 0.01 -0.04 3.15 3.40 1ajsA1 PHE 316 HB3 0.13 0.03 0.07 -0.04 3.06 3.24 1ajsA1 PHE 316 HD2 0.17 0.03 -0.12 -0.04 7.28 7.32 1ajsA1 PHE 316 HE2 0.22 -0.02 -0.04 -0.04 7.38 7.50 1ajsA1 PHE 316 HZ 0.19 -0.05 -0.03 -0.04 7.32 7.39 1ajsA1 HIS 317 H 0.36 0.43 -0.31 -0.55 8.41 8.35 1ajsA1 HIS 317 HA 0.09 -0.01 0.42 -0.75 4.63 4.37 1ajsA1 HIS 317 HB2 0.15 0.05 0.15 -0.04 3.26 3.58 1ajsA1 HIS 317 HB3 0.10 0.11 0.22 -0.04 3.20 3.58 1ajsA1 HIS 317 HD2 0.04 0.02 -0.04 -0.04 6.97 6.94 1ajsA1 HIS 317 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1ajsA1 GLU 318 H 0.12 0.55 -0.10 -0.55 8.60 8.62 1ajsA1 GLU 318 HA -0.13 0.03 0.44 -0.75 4.29 3.87 1ajsA1 GLU 318 HB2 0.05 0.07 0.16 -0.04 2.09 2.33 1ajsA1 GLU 318 HB3 0.05 0.10 0.18 -0.04 1.99 2.29 1ajsA1 GLU 318 HG2 -0.00 -0.11 -0.18 -0.04 2.34 2.00 1ajsA1 GLU 318 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 1ajsA1 TRP 319 H 0.10 0.62 -0.24 -0.55 7.97 7.90 1ajsA1 TRP 319 HA -0.27 -0.08 0.46 -0.75 4.62 3.98 1ajsA1 TRP 319 HB2 -0.24 -0.01 0.07 -0.04 3.23 3.02 1ajsA1 TRP 319 HB3 -0.37 0.21 0.15 -0.04 3.23 3.18 1ajsA1 TRP 319 HD1 -0.56 -0.10 0.06 -0.04 7.22 6.57 1ajsA1 TRP 319 HE1 -0.88 0.49 0.08 -0.04 10.20 9.85 1ajsA1 TRP 319 HE3 -0.79 0.12 -0.02 -0.04 7.59 6.86 1ajsA1 TRP 319 HZ2 -0.13 -0.07 -0.15 -0.04 7.44 7.05 1ajsA1 TRP 319 HZ3 -0.10 0.01 -0.06 -0.04 7.13 6.94 1ajsA1 TRP 319 HH2 0.12 -0.02 -0.09 -0.04 7.19 7.16 1ajsA1 THR 320 H -0.35 0.61 -0.05 -0.55 8.28 7.95 1ajsA1 THR 320 HA -0.97 -0.03 0.45 -0.75 4.39 3.08 1ajsA1 THR 320 HB -0.35 -0.09 0.15 -0.04 4.32 3.98 1ajsA1 THR 320 HG23 -0.56 0.05 0.07 -0.04 1.22 0.74 1ajsA1 GLY 321 H -0.33 0.42 -0.35 -0.55 8.43 7.63 1ajsA1 GLY 321 HA2 -0.21 0.01 0.46 -0.51 4.01 3.76 1ajsA1 GLY 321 HA3 -0.20 0.09 0.33 -0.51 4.01 3.72 1ajsA1 ASN 322 H -0.22 0.44 -0.01 -0.55 8.53 8.19 1ajsA1 ASN 322 HA 0.15 0.01 0.50 -0.75 4.76 4.67 1ajsA1 ASN 322 HB2 -0.21 0.19 0.25 -0.04 2.88 3.07 1ajsA1 ASN 322 HB3 -0.15 -0.05 0.07 -0.04 2.79 2.63 1ajsA1 ASN 322 HD21 0.02 -0.04 0.05 -0.04 7.03 7.01 1ajsA1 ASN 322 HD22 0.10 -0.00 0.01 -0.04 7.74 7.80 1ajsA1 VAL 323 H -0.55 0.53 -0.14 -0.55 8.24 7.54 1ajsA1 VAL 323 HA -0.43 0.03 0.50 -0.75 4.13 3.47 1ajsA1 VAL 323 HB -0.77 0.13 0.20 -0.04 2.12 1.63 1ajsA1 VAL 323 HG13 -0.59 -0.03 -0.12 -0.04 0.97 0.19 1ajsA1 VAL 323 HG23 -1.14 0.04 0.05 -0.04 0.95 -0.14 1ajsA1 LYS 324 H -0.33 0.58 0.02 -0.55 8.42 8.15 1ajsA1 LYS 324 HA -0.21 -0.01 0.54 -0.75 4.32 3.88 1ajsA1 LYS 324 HB2 -0.19 0.09 0.24 -0.04 1.87 1.97 1ajsA1 LYS 324 HB3 -0.17 0.10 0.26 -0.04 1.79 1.94 1ajsA1 LYS 324 HG2 -0.10 -0.02 0.04 -0.04 1.46 1.34 1ajsA1 LYS 324 HG3 -0.10 -0.04 -0.13 -0.04 1.46 1.15 1ajsA1 LYS 324 HD2 -0.10 -0.06 0.11 -0.04 1.69 1.60 1ajsA1 LYS 324 HD3 -0.12 0.12 0.12 -0.04 1.68 1.76 1ajsA1 LYS 324 HE2 -0.05 0.02 0.03 -0.04 2.99 2.94 1ajsA1 LYS 324 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.89 1ajsA1 THR 325 H -0.12 0.58 -0.16 -0.55 8.28 8.02 1ajsA1 THR 325 HA -0.10 -0.01 0.42 -0.75 4.39 3.95 1ajsA1 THR 325 HB 0.03 0.18 0.18 -0.04 4.32 4.67 1ajsA1 THR 325 HG23 -0.31 -0.02 -0.08 -0.04 1.22 0.76 1ajsA1 MET 326 H -0.18 0.45 -0.17 -0.55 8.47 8.03 1ajsA1 MET 326 HA -0.28 0.03 0.50 -0.75 4.52 4.02 1ajsA1 MET 326 HB2 -0.38 0.10 0.15 -0.04 2.15 1.97 1ajsA1 MET 326 HB3 -0.32 -0.08 0.01 -0.04 2.03 1.60 1ajsA1 MET 326 HG2 -0.92 -0.05 0.02 -0.04 2.63 1.64 1ajsA1 MET 326 HG3 0.01 0.30 0.14 -0.04 2.56 2.96 1ajsA1 MET 326 HE3 -0.12 0.01 -0.04 -0.04 2.10 1.91 1ajsA1 ALA 327 H -0.24 0.56 -0.03 -0.55 8.40 8.14 1ajsA1 ALA 327 HA 0.00 0.03 0.46 -0.75 4.34 4.07 1ajsA1 ALA 327 HB3 -0.16 0.02 0.09 -0.04 1.41 1.31 1ajsA1 ASP 328 H -0.09 0.79 -0.06 -0.55 8.40 8.50 1ajsA1 ASP 328 HA -0.03 0.01 0.43 -0.75 4.63 4.29 1ajsA1 ASP 328 HB2 -0.07 0.12 0.17 -0.04 2.71 2.90 1ajsA1 ASP 328 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 1ajsA1 ARG 329 H -0.01 0.47 -0.24 -0.55 8.46 8.13 1ajsA1 ARG 329 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1ajsA1 ARG 329 HB2 0.02 0.06 0.19 -0.04 1.90 2.13 1ajsA1 ARG 329 HB3 0.17 0.12 0.13 -0.04 1.80 2.18 1ajsA1 ARG 329 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 1ajsA1 ARG 329 HG3 -0.03 -0.09 0.10 -0.04 1.67 1.61 1ajsA1 ARG 329 HD2 -0.06 -0.16 0.07 -0.04 3.22 3.03 1ajsA1 ARG 329 HD3 0.09 0.07 0.07 -0.04 3.22 3.41 1ajsA1 ILE 330 H 0.07 0.39 -0.25 -0.55 8.25 7.92 1ajsA1 ILE 330 HA 0.05 0.04 0.40 -0.75 4.18 3.92 1ajsA1 ILE 330 HB 0.08 0.14 0.19 -0.04 1.89 2.26 1ajsA1 ILE 330 HG12 0.10 -0.08 -0.04 -0.04 1.49 1.43 1ajsA1 ILE 330 HG13 0.22 0.11 0.06 -0.04 1.21 1.56 1ajsA1 ILE 330 HG23 0.04 0.05 -0.07 -0.04 0.93 0.90 1ajsA1 ILE 330 HD13 0.27 -0.03 -0.10 -0.04 0.88 0.98 1ajsA1 LEU 331 H 0.02 0.47 -0.12 -0.55 8.37 8.19 1ajsA1 LEU 331 HA 0.02 0.09 0.46 -0.75 4.35 4.16 1ajsA1 LEU 331 HB2 -0.00 0.19 0.21 -0.04 1.64 2.00 1ajsA1 LEU 331 HB3 0.00 -0.06 0.01 -0.04 1.64 1.56 1ajsA1 LEU 331 HG 0.01 0.12 0.07 -0.04 1.64 1.80 1ajsA1 LEU 331 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 1ajsA1 LEU 331 HD23 0.02 0.00 0.07 -0.04 0.89 0.94 1ajsA1 SER 332 H 0.00 0.46 -0.24 -0.55 8.46 8.13 1ajsA1 SER 332 HA -0.00 -0.02 0.52 -0.75 4.49 4.23 1ajsA1 SER 332 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1ajsA1 SER 332 HB3 -0.01 0.19 0.22 -0.04 3.93 4.29 1ajsA1 MET 333 H 0.00 0.52 -0.16 -0.55 8.47 8.29 1ajsA1 MET 333 HA -0.01 -0.06 0.43 -0.75 4.52 4.12 1ajsA1 MET 333 HB2 -0.00 0.14 0.13 -0.04 2.15 2.38 1ajsA1 MET 333 HB3 -0.01 -0.08 0.05 -0.04 2.03 1.95 1ajsA1 MET 333 HG2 -0.01 0.11 0.06 -0.04 2.63 2.75 1ajsA1 MET 333 HG3 -0.03 0.18 0.01 -0.04 2.56 2.68 1ajsA1 MET 333 HE3 -0.02 -0.04 -0.19 -0.04 2.10 1.81 1ajsA1 ARG 334 H 0.01 0.46 -0.25 -0.55 8.46 8.12 1ajsA1 ARG 334 HA 0.01 0.01 0.34 -0.75 4.34 3.95 1ajsA1 ARG 334 HB2 0.02 0.11 0.18 -0.04 1.90 2.17 1ajsA1 ARG 334 HB3 0.02 -0.01 -0.08 -0.04 1.80 1.69 1ajsA1 ARG 334 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 1ajsA1 ARG 334 HG3 0.02 0.12 0.01 -0.04 1.67 1.78 1ajsA1 ARG 334 HD2 0.03 -0.11 0.06 -0.04 3.22 3.16 1ajsA1 ARG 334 HD3 0.04 0.29 0.15 -0.04 3.22 3.66 1ajsA1 SER 335 H 0.00 0.43 -0.22 -0.55 8.46 8.13 1ajsA1 SER 335 HA 0.01 0.02 0.42 -0.75 4.49 4.19 1ajsA1 SER 335 HB2 -0.00 0.13 0.21 -0.04 3.95 4.25 1ajsA1 SER 335 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 1ajsA1 GLU 336 H -0.01 0.55 -0.01 -0.55 8.60 8.58 1ajsA1 GLU 336 HA -0.02 0.00 0.42 -0.75 4.29 3.94 1ajsA1 GLU 336 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1ajsA1 GLU 336 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 1ajsA1 GLU 336 HG2 -0.01 0.25 0.05 -0.04 2.34 2.58 1ajsA1 GLU 336 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 1ajsA1 LEU 337 H -0.02 0.67 -0.19 -0.55 8.37 8.28 1ajsA1 LEU 337 HA -0.06 0.01 0.46 -0.75 4.35 4.00 1ajsA1 LEU 337 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1ajsA1 LEU 337 HB3 -0.03 0.12 0.07 -0.04 1.64 1.76 1ajsA1 LEU 337 HG -0.12 -0.01 -0.20 -0.04 1.64 1.26 1ajsA1 LEU 337 HD13 -0.10 -0.02 0.00 -0.04 0.93 0.78 1ajsA1 LEU 337 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1ajsA1 ARG 338 H -0.02 0.47 -0.28 -0.55 8.46 8.08 1ajsA1 ARG 338 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1ajsA1 ARG 338 HB2 0.03 0.20 0.18 -0.04 1.90 2.28 1ajsA1 ARG 338 HB3 0.03 0.06 0.19 -0.04 1.80 2.04 1ajsA1 ARG 338 HG2 0.13 -0.10 -0.05 -0.04 1.67 1.60 1ajsA1 ARG 338 HG3 0.13 0.28 0.08 -0.04 1.67 2.11 1ajsA1 ARG 338 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 1ajsA1 ARG 338 HD3 0.06 0.02 -0.05 -0.04 3.22 3.20 1ajsA1 ALA 339 H -0.01 0.75 0.01 -0.55 8.40 8.61 1ajsA1 ALA 339 HA 0.00 -0.02 0.36 -0.75 4.34 3.92 1ajsA1 ALA 339 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1ajsA1 ARG 340 H -0.05 0.57 -0.18 -0.55 8.46 8.24 1ajsA1 ARG 340 HA -0.06 -0.00 0.44 -0.75 4.34 3.96 1ajsA1 ARG 340 HB2 -0.08 0.13 0.16 -0.04 1.90 2.07 1ajsA1 ARG 340 HB3 -0.09 -0.03 -0.03 -0.04 1.80 1.61 1ajsA1 ARG 340 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1ajsA1 ARG 340 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 1ajsA1 ARG 340 HD2 -0.04 0.08 -0.12 -0.04 3.22 3.10 1ajsA1 ARG 340 HD3 -0.04 0.00 -0.19 -0.04 3.22 2.95 1ajsA1 LEU 341 H -0.17 0.54 -0.13 -0.55 8.37 8.07 1ajsA1 LEU 341 HA -0.25 0.05 0.42 -0.75 4.35 3.82 1ajsA1 LEU 341 HB2 -0.41 0.15 0.18 -0.04 1.64 1.52 1ajsA1 LEU 341 HB3 -1.01 -0.01 -0.02 -0.04 1.64 0.56 1ajsA1 LEU 341 HG -0.35 0.14 0.13 -0.04 1.64 1.52 1ajsA1 LEU 341 HD13 -1.05 -0.02 -0.04 -0.04 0.93 -0.22 1ajsA1 LEU 341 HD23 -0.48 -0.01 0.04 -0.04 0.89 0.39 1ajsA1 GLU 342 H -0.06 0.44 -0.28 -0.55 8.60 8.15 1ajsA1 GLU 342 HA 0.09 0.11 0.58 -0.75 4.29 4.32 1ajsA1 GLU 342 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 1ajsA1 GLU 342 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 1ajsA1 GLU 342 HG2 0.20 0.01 0.02 -0.04 2.34 2.52 1ajsA1 GLU 342 HG3 0.14 0.12 0.00 -0.04 2.34 2.56 1ajsA1 ALA 343 H -0.04 0.46 -0.07 -0.55 8.40 8.20 1ajsA1 ALA 343 HA -0.02 0.01 0.44 -0.75 4.34 4.02 1ajsA1 ALA 343 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1ajsA1 LEU 344 H -0.10 0.27 -0.47 -0.55 8.37 7.52 1ajsA1 LEU 344 HA -0.21 0.05 0.55 -0.75 4.35 3.98 1ajsA1 LEU 344 HB2 -0.21 0.10 0.10 -0.04 1.64 1.59 1ajsA1 LEU 344 HB3 -0.60 0.00 -0.03 -0.04 1.64 0.98 1ajsA1 LEU 344 HG -0.56 -0.03 0.02 -0.04 1.64 1.02 1ajsA1 LEU 344 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.66 1ajsA1 LEU 344 HD23 -0.16 -0.02 -0.17 -0.04 0.89 0.50 1ajsA1 LYS 345 H -0.01 0.21 -0.85 -0.55 8.42 7.21 1ajsA1 LYS 345 HA 0.07 0.09 0.30 -0.75 4.32 4.03 1ajsA1 LYS 345 HB2 0.08 0.08 0.24 -0.04 1.87 2.23 1ajsA1 LYS 345 HB3 0.07 -0.10 0.12 -0.04 1.79 1.83 1ajsA1 LYS 345 HG2 -0.01 0.07 -0.48 -0.04 1.46 1.00 1ajsA1 LYS 345 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.24 1ajsA1 LYS 345 HD2 0.03 -0.09 -0.01 -0.04 1.69 1.58 1ajsA1 LYS 345 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1ajsA1 LYS 345 HE2 -0.00 0.14 -0.01 -0.04 2.99 3.08 1ajsA1 LYS 345 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1ajsA1 THR 346 H 0.10 0.55 0.05 -0.55 8.28 8.43 1ajsA1 THR 346 HA 0.32 0.11 0.49 -0.75 4.39 4.56 1ajsA1 THR 346 HB -0.03 -0.07 -0.03 -0.04 4.32 4.15 1ajsA1 THR 346 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 1ajsA1 PRO 347 HA 0.13 -0.04 0.43 -0.51 4.44 4.45 1ajsA1 PRO 347 HB2 0.07 0.01 -0.03 -0.04 2.28 2.29 1ajsA1 PRO 347 HB3 0.05 -0.04 0.10 -0.04 2.02 2.10 1ajsA1 PRO 347 HG2 0.03 0.07 -0.04 -0.04 2.03 2.06 1ajsA1 PRO 347 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1ajsA1 PRO 347 HD2 0.07 0.06 0.20 -0.04 3.68 3.96 1ajsA1 PRO 347 HD3 0.08 0.28 0.28 -0.04 3.65 4.26 1ajsA1 GLY 348 H 0.05 0.03 0.17 -0.55 8.43 8.13 1ajsA1 GLY 348 HA2 -0.12 -0.08 0.35 -0.51 4.01 3.64 1ajsA1 GLY 348 HA3 -0.25 0.19 0.67 -0.51 4.01 4.11 1ajsA1 THR 349 H -0.38 0.10 0.19 -0.55 8.28 7.63 1ajsA1 THR 349 HA -0.10 0.15 0.73 -0.75 4.39 4.41 1ajsA1 THR 349 HB -0.05 -0.16 0.16 -0.04 4.32 4.22 1ajsA1 THR 349 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 1ajsA1 TRP 350 H 0.14 0.11 0.17 -0.55 7.97 7.84 1ajsA1 TRP 350 HA 0.17 0.19 0.72 -0.75 4.62 4.95 1ajsA1 TRP 350 HB2 0.04 0.03 0.01 -0.04 3.23 3.26 1ajsA1 TRP 350 HB3 -0.00 -0.02 0.16 -0.04 3.23 3.32 1ajsA1 TRP 350 HD1 0.05 0.03 -0.27 -0.04 7.22 7.00 1ajsA1 TRP 350 HE1 0.06 0.21 -0.61 -0.04 10.20 9.82 1ajsA1 TRP 350 HE3 -0.00 -0.17 0.07 -0.04 7.59 7.45 1ajsA1 TRP 350 HZ2 0.04 0.11 -0.11 -0.04 7.44 7.45 1ajsA1 TRP 350 HZ3 0.16 -0.04 0.02 -0.04 7.13 7.22 1ajsA1 TRP 350 HH2 0.06 -0.07 -0.08 -0.04 7.19 7.06 1ajsA1 ASN 351 H 0.15 0.11 0.11 -0.55 8.53 8.35 1ajsA1 ASN 351 HA 0.11 0.13 0.51 -0.75 4.76 4.76 1ajsA1 ASN 351 HB2 0.07 0.05 0.05 -0.04 2.88 3.01 1ajsA1 ASN 351 HB3 0.08 0.03 0.12 -0.04 2.79 2.98 1ajsA1 ASN 351 HD21 0.03 0.09 -0.03 -0.04 7.03 7.08 1ajsA1 ASN 351 HD22 0.06 0.02 -0.12 -0.04 7.74 7.66 1ajsA1 HIS 352 H 0.41 0.11 -0.24 -0.55 8.41 8.14 1ajsA1 HIS 352 HA 0.12 0.08 0.43 -0.75 4.63 4.50 1ajsA1 HIS 352 HB2 0.24 0.06 0.08 -0.04 3.26 3.61 1ajsA1 HIS 352 HB3 0.12 0.04 0.09 -0.04 3.20 3.41 1ajsA1 HIS 352 HD2 0.21 0.26 -0.01 -0.04 6.97 7.39 1ajsA1 HIS 352 HE1 -0.57 0.20 0.15 -0.04 7.75 7.48 1ajsA1 ILE 353 H -0.20 0.24 -0.43 -0.55 8.25 7.31 1ajsA1 ILE 353 HA -0.04 0.02 0.30 -0.75 4.18 3.70 1ajsA1 ILE 353 HB 0.03 0.11 0.12 -0.04 1.89 2.11 1ajsA1 ILE 353 HG12 -0.01 -0.01 0.08 -0.04 1.49 1.51 1ajsA1 ILE 353 HG13 0.05 0.02 -0.01 -0.04 1.21 1.23 1ajsA1 ILE 353 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.84 1ajsA1 ILE 353 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1ajsA1 THR 354 H 0.05 0.18 -0.26 -0.55 8.28 7.71 1ajsA1 THR 354 HA 0.04 0.19 0.75 -0.75 4.39 4.62 1ajsA1 THR 354 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 1ajsA1 THR 354 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.02 1ajsA1 ASP 355 H 0.09 0.22 -0.13 -0.55 8.40 8.04 1ajsA1 ASP 355 HA 0.07 0.02 0.61 -0.75 4.63 4.57 1ajsA1 ASP 355 HB2 0.14 0.02 0.13 -0.04 2.71 2.96 1ajsA1 ASP 355 HB3 0.10 -0.08 0.03 -0.04 2.70 2.71 1ajsA1 GLN 356 H 0.11 0.29 -0.12 -0.55 8.47 8.21 1ajsA1 GLN 356 HA 0.14 0.09 0.65 -0.75 4.36 4.49 1ajsA1 GLN 356 HB2 0.12 0.11 0.16 -0.04 2.15 2.50 1ajsA1 GLN 356 HB3 0.13 0.04 0.11 -0.04 2.02 2.26 1ajsA1 GLN 356 HG2 0.22 0.03 0.01 -0.04 2.40 2.63 1ajsA1 GLN 356 HG3 0.25 -0.08 0.06 -0.04 2.39 2.57 1ajsA1 GLN 356 HE21 0.47 0.18 0.04 -0.04 6.97 7.61 1ajsA1 GLN 356 HE22 0.56 -0.03 0.01 -0.04 7.69 8.19 1ajsA1 ILE 357 H 0.10 0.50 0.42 -0.55 8.25 8.73 1ajsA1 ILE 357 HA 0.06 0.26 0.84 -0.75 4.18 4.58 1ajsA1 ILE 357 HB 0.07 0.20 0.31 -0.04 1.89 2.43 1ajsA1 ILE 357 HG12 0.10 -0.16 -0.23 -0.04 1.49 1.16 1ajsA1 ILE 357 HG13 0.11 -0.08 0.08 -0.04 1.21 1.27 1ajsA1 ILE 357 HG23 0.08 0.05 -0.09 -0.04 0.93 0.92 1ajsA1 ILE 357 HD13 0.14 0.06 0.02 -0.04 0.88 1.06 1ajsA1 GLY 358 H 0.06 0.33 0.24 -0.55 8.43 8.51 1ajsA1 GLY 358 HA2 0.03 -0.03 0.11 -0.51 4.01 3.60 1ajsA1 GLY 358 HA3 -0.11 0.02 0.72 -0.51 4.01 4.13 1ajsA1 MET 359 H -0.61 0.04 0.10 -0.55 8.47 7.45 1ajsA1 MET 359 HA -0.23 0.20 0.64 -0.75 4.52 4.37 1ajsA1 MET 359 HB2 -1.48 -0.03 -0.00 -0.04 2.15 0.59 1ajsA1 MET 359 HB3 -0.78 -0.03 -0.02 -0.04 2.03 1.15 1ajsA1 MET 359 HG2 -0.37 0.09 -0.08 -0.04 2.63 2.23 1ajsA1 MET 359 HG3 -0.71 -0.07 -0.05 -0.04 2.56 1.68 1ajsA1 MET 359 HE3 -0.46 -0.00 -0.14 -0.04 2.10 1.45 1ajsA1 PHE 360 H -0.28 0.05 -0.15 -0.55 8.34 7.41 1ajsA1 PHE 360 HA -0.01 0.31 1.18 -0.75 4.62 5.35 1ajsA1 PHE 360 HB2 -0.06 0.01 -0.14 -0.04 3.15 2.91 1ajsA1 PHE 360 HB3 0.00 0.07 -0.01 -0.04 3.06 3.08 1ajsA1 PHE 360 HD2 -0.12 0.14 -0.20 -0.04 7.28 7.05 1ajsA1 PHE 360 HE2 -0.13 0.05 -0.13 -0.04 7.38 7.13 1ajsA1 PHE 360 HZ 0.01 -0.09 -0.00 -0.04 7.32 7.19 1ajsA1 SER 361 H 0.23 0.50 0.29 -0.55 8.46 8.92 1ajsA1 SER 361 HA 0.15 0.24 0.73 -0.75 4.49 4.87 1ajsA1 SER 361 HB2 0.10 -0.06 0.04 -0.04 3.95 4.00 1ajsA1 SER 361 HB3 0.11 0.01 -0.16 -0.04 3.93 3.85 1ajsA1 PHE 362 H 0.25 0.31 -0.11 -0.55 8.34 8.24 1ajsA1 PHE 362 HA -0.06 0.03 0.49 -0.75 4.62 4.33 1ajsA1 PHE 362 HB2 -0.25 0.08 0.04 -0.04 3.15 2.98 1ajsA1 PHE 362 HB3 -0.37 0.04 0.14 -0.04 3.06 2.83 1ajsA1 PHE 362 HD2 -0.93 0.01 -0.14 -0.04 7.28 6.18 1ajsA1 PHE 362 HE2 -0.47 -0.09 -0.13 -0.04 7.38 6.65 1ajsA1 PHE 362 HZ -0.19 -0.04 -0.05 -0.04 7.32 7.00 1ajsA1 THR 363 H 0.05 0.53 -0.01 -0.55 8.28 8.30 1ajsA1 THR 363 HA 0.39 0.05 0.33 -0.75 4.39 4.41 1ajsA1 THR 363 HB 0.30 0.01 -0.03 -0.04 4.32 4.57 1ajsA1 THR 363 HG23 0.11 0.03 -0.02 -0.04 1.22 1.30 1ajsA1 GLY 364 H -0.19 0.10 -0.12 -0.55 8.43 7.67 1ajsA1 GLY 364 HA2 -0.14 -0.00 0.20 -0.51 4.01 3.56 1ajsA1 GLY 364 HA3 -0.06 0.21 0.68 -0.51 4.01 4.33 1ajsA1 LEU 365 H 0.03 0.00 -0.14 -0.55 8.37 7.72 1ajsA1 LEU 365 HA 0.04 0.04 0.40 -0.75 4.35 4.08 1ajsA1 LEU 365 HB2 0.01 -0.05 -0.03 -0.04 1.64 1.54 1ajsA1 LEU 365 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.59 1ajsA1 LEU 365 HG 0.14 -0.08 -0.08 -0.04 1.64 1.58 1ajsA1 LEU 365 HD13 0.06 0.01 -0.10 -0.04 0.93 0.85 1ajsA1 LEU 365 HD23 0.20 0.03 -0.10 -0.04 0.89 0.97 1ajsA1 ASN 366 H 0.00 0.10 0.19 -0.55 8.53 8.28 1ajsA1 ASN 366 HA -0.02 0.19 0.55 -0.75 4.76 4.72 1ajsA1 ASN 366 HB2 -0.01 -0.00 0.22 -0.04 2.88 3.05 1ajsA1 ASN 366 HB3 -0.01 0.12 0.16 -0.04 2.79 3.02 1ajsA1 ASN 366 HD21 -0.01 0.28 0.07 -0.04 7.03 7.32 1ajsA1 ASN 366 HD22 -0.01 0.03 0.08 -0.04 7.74 7.80 1ajsA1 PRO 367 HA -0.01 0.17 0.51 -0.51 4.44 4.60 1ajsA1 PRO 367 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 1ajsA1 PRO 367 HB3 -0.00 0.11 0.14 -0.04 2.02 2.22 1ajsA1 PRO 367 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1ajsA1 PRO 367 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1ajsA1 PRO 367 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 1ajsA1 PRO 367 HD3 -0.01 0.22 0.24 -0.04 3.65 4.05 1ajsA1 LYS 368 H -0.00 0.14 -0.22 -0.55 8.42 7.78 1ajsA1 LYS 368 HA 0.01 0.11 0.48 -0.75 4.32 4.16 1ajsA1 LYS 368 HB2 -0.01 0.13 0.04 -0.04 1.87 1.98 1ajsA1 LYS 368 HB3 -0.00 0.04 0.04 -0.04 1.79 1.83 1ajsA1 LYS 368 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1ajsA1 LYS 368 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.41 1ajsA1 LYS 368 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1ajsA1 LYS 368 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1ajsA1 LYS 368 HE2 -0.01 -0.10 0.07 -0.04 2.99 2.91 1ajsA1 LYS 368 HE3 -0.02 0.25 0.07 -0.04 2.99 3.25 1ajsA1 GLN 369 H 0.01 0.11 -0.20 -0.55 8.47 7.85 1ajsA1 GLN 369 HA 0.05 0.11 0.51 -0.75 4.36 4.28 1ajsA1 GLN 369 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 1ajsA1 GLN 369 HB3 0.05 -0.00 -0.00 -0.04 2.02 2.02 1ajsA1 GLN 369 HG2 -0.03 0.24 -0.11 -0.04 2.40 2.46 1ajsA1 GLN 369 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1ajsA1 GLN 369 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1ajsA1 GLN 369 HE22 -0.02 0.23 -0.16 -0.04 7.69 7.70 1ajsA1 VAL 370 H 0.02 0.27 -0.41 -0.55 8.24 7.56 1ajsA1 VAL 370 HA 0.00 0.09 0.38 -0.75 4.13 3.85 1ajsA1 VAL 370 HB -0.00 0.07 0.07 -0.04 2.12 2.21 1ajsA1 VAL 370 HG13 -0.01 -0.03 -0.31 -0.04 0.97 0.57 1ajsA1 VAL 370 HG23 -0.01 0.12 -0.18 -0.04 0.95 0.84 1ajsA1 GLU 371 H 0.01 0.42 -0.15 -0.55 8.60 8.34 1ajsA1 GLU 371 HA -0.03 -0.00 0.36 -0.75 4.29 3.87 1ajsA1 GLU 371 HB2 0.01 0.19 0.25 -0.04 2.09 2.50 1ajsA1 GLU 371 HB3 0.03 0.14 0.12 -0.04 1.99 2.24 1ajsA1 GLU 371 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.25 1ajsA1 GLU 371 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1ajsA1 TYR 372 H 0.12 0.42 -0.30 -0.55 8.29 7.98 1ajsA1 TYR 372 HA -0.05 -0.01 0.38 -0.75 4.56 4.13 1ajsA1 TYR 372 HB2 -0.03 0.04 0.11 -0.04 3.06 3.14 1ajsA1 TYR 372 HB3 -0.04 0.12 0.17 -0.04 2.98 3.19 1ajsA1 TYR 372 HD2 -0.04 0.03 -0.00 -0.04 7.15 7.10 1ajsA1 TYR 372 HE2 -0.03 0.04 -0.04 -0.04 6.85 6.78 1ajsA1 LEU 373 H 0.04 0.45 -0.22 -0.55 8.37 8.09 1ajsA1 LEU 373 HA -0.28 -0.06 0.37 -0.75 4.35 3.63 1ajsA1 LEU 373 HB2 -0.04 0.09 0.17 -0.04 1.64 1.82 1ajsA1 LEU 373 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.51 1ajsA1 LEU 373 HG 0.11 0.23 0.12 -0.04 1.64 2.06 1ajsA1 LEU 373 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.77 1ajsA1 LEU 373 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 1ajsA1 ILE 374 H -0.15 0.59 -0.17 -0.55 8.25 7.96 1ajsA1 ILE 374 HA -0.44 0.04 0.39 -0.75 4.18 3.42 1ajsA1 ILE 374 HB -0.17 0.01 0.12 -0.04 1.89 1.81 1ajsA1 ILE 374 HG12 -0.20 -0.11 0.10 -0.04 1.49 1.24 1ajsA1 ILE 374 HG13 -0.13 0.23 0.07 -0.04 1.21 1.34 1ajsA1 ILE 374 HG23 -0.36 -0.03 -0.15 -0.04 0.93 0.35 1ajsA1 ILE 374 HD13 -0.04 -0.03 -0.11 -0.04 0.88 0.66 1ajsA1 ASN 375 H -0.21 0.65 0.03 -0.55 8.53 8.46 1ajsA1 ASN 375 HA -0.27 0.05 0.50 -0.75 4.76 4.29 1ajsA1 ASN 375 HB2 -0.11 0.08 0.14 -0.04 2.88 2.95 1ajsA1 ASN 375 HB3 -0.10 -0.04 -0.01 -0.04 2.79 2.60 1ajsA1 ASN 375 HD21 -0.03 -0.08 0.01 -0.04 7.03 6.89 1ajsA1 ASN 375 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.63 1ajsA1 GLN 376 H -0.35 0.63 0.12 -0.55 8.47 8.34 1ajsA1 GLN 376 HA -0.13 0.09 0.65 -0.75 4.36 4.22 1ajsA1 GLN 376 HB2 -1.02 0.09 0.08 -0.04 2.15 1.26 1ajsA1 GLN 376 HB3 -0.28 -0.04 -0.03 -0.04 2.02 1.63 1ajsA1 GLN 376 HG2 -0.13 -0.05 0.04 -0.04 2.40 2.23 1ajsA1 GLN 376 HG3 0.06 -0.04 0.02 -0.04 2.39 2.38 1ajsA1 GLN 376 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1ajsA1 GLN 376 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 1ajsA1 LYS 377 H -0.37 0.27 -0.02 -0.55 8.42 7.75 1ajsA1 LYS 377 HA 0.15 0.15 0.75 -0.75 4.32 4.61 1ajsA1 LYS 377 HB2 -0.17 0.07 0.07 -0.04 1.87 1.80 1ajsA1 LYS 377 HB3 -0.24 -0.02 0.08 -0.04 1.79 1.57 1ajsA1 LYS 377 HG2 -0.63 -0.01 -0.06 -0.04 1.46 0.73 1ajsA1 LYS 377 HG3 -0.23 -0.02 0.01 -0.04 1.46 1.17 1ajsA1 LYS 377 HD2 -0.12 0.10 -0.41 -0.04 1.69 1.22 1ajsA1 LYS 377 HD3 -0.19 -0.03 -0.14 -0.04 1.68 1.27 1ajsA1 LYS 377 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1ajsA1 LYS 377 HE3 -0.26 -0.02 0.01 -0.04 2.99 2.67 1ajsA1 HIS 378 H -0.33 0.19 -0.34 -0.55 8.41 7.38 1ajsA1 HIS 378 HA -0.17 0.22 0.30 -0.75 4.63 4.22 1ajsA1 HIS 378 HB2 0.11 0.21 -0.11 -0.04 3.26 3.44 1ajsA1 HIS 378 HB3 0.15 -0.10 0.14 -0.04 3.20 3.35 1ajsA1 HIS 378 HD2 0.02 0.08 -0.62 -0.04 6.97 6.40 1ajsA1 HIS 378 HE1 0.01 -0.08 0.02 -0.04 7.75 7.65 1ajsA1 ILE 379 H -0.15 0.58 -0.10 -0.55 8.25 8.04 1ajsA1 ILE 379 HA 0.15 0.19 0.89 -0.75 4.18 4.66 1ajsA1 ILE 379 HB -0.06 -0.05 -0.03 -0.04 1.89 1.71 1ajsA1 ILE 379 HG12 0.21 0.02 -0.11 -0.04 1.49 1.56 1ajsA1 ILE 379 HG13 0.20 0.16 -0.44 -0.04 1.21 1.09 1ajsA1 ILE 379 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.65 1ajsA1 ILE 379 HD13 -0.21 -0.03 -0.10 -0.04 0.88 0.50 1ajsA1 TYR 380 H 0.30 0.79 0.29 -0.55 8.29 9.13 1ajsA1 TYR 380 HA 0.02 0.07 0.61 -0.75 4.56 4.51 1ajsA1 TYR 380 HB2 -0.05 -0.07 0.23 -0.04 3.06 3.14 1ajsA1 TYR 380 HB3 0.00 -0.09 -0.02 -0.04 2.98 2.83 1ajsA1 TYR 380 HD2 0.21 0.04 -0.07 -0.04 7.15 7.29 1ajsA1 TYR 380 HE2 0.15 0.03 -0.10 -0.04 6.85 6.89 1ajsA1 LEU 381 H 0.03 0.35 0.18 -0.55 8.37 8.38 1ajsA1 LEU 381 HA 0.04 0.11 0.33 -0.75 4.35 4.07 1ajsA1 LEU 381 HB2 0.02 0.23 0.06 -0.04 1.64 1.91 1ajsA1 LEU 381 HB3 0.02 0.03 -0.47 -0.04 1.64 1.19 1ajsA1 LEU 381 HG -0.00 -0.00 -0.41 -0.04 1.64 1.18 1ajsA1 LEU 381 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.64 1ajsA1 LEU 381 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 1ajsA1 LEU 382 H 0.01 0.44 0.19 -0.55 8.37 8.46 1ajsA1 LEU 382 HA 0.01 0.14 0.62 -0.75 4.35 4.37 1ajsA1 LEU 382 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 1ajsA1 LEU 382 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 1ajsA1 LEU 382 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 1ajsA1 LEU 382 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 1ajsA1 LEU 382 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1ajsA1 PRO 383 HA -0.00 0.14 0.33 -0.51 4.44 4.40 1ajsA1 PRO 383 HB2 0.00 0.05 -0.07 -0.04 2.28 2.22 1ajsA1 PRO 383 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1ajsA1 PRO 383 HG2 0.01 -0.00 0.08 -0.04 2.03 2.08 1ajsA1 PRO 383 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1ajsA1 PRO 383 HD2 0.01 -0.00 0.23 -0.04 3.68 3.87 1ajsA1 PRO 383 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1ajsA1 SER 384 H 0.01 -0.00 -0.35 -0.55 8.46 7.57 1ajsA1 SER 384 HA -0.01 0.13 0.41 -0.75 4.49 4.27 1ajsA1 SER 384 HB2 0.25 0.05 0.01 -0.04 3.95 4.22 1ajsA1 SER 384 HB3 0.08 -0.02 0.05 -0.04 3.93 3.99 1ajsA1 GLY 385 H -0.03 0.50 -0.33 -0.55 8.43 8.03 1ajsA1 GLY 385 HA2 -0.05 0.08 0.16 -0.51 4.01 3.70 1ajsA1 GLY 385 HA3 -0.19 0.13 0.64 -0.51 4.01 4.09 1ajsA1 ARG 386 H 0.02 -0.09 -0.12 -0.55 8.46 7.72 1ajsA1 ARG 386 HA 0.15 0.29 0.67 -0.75 4.34 4.69 1ajsA1 ARG 386 HB2 0.13 -0.05 -0.02 -0.04 1.90 1.92 1ajsA1 ARG 386 HB3 -0.04 -0.14 0.07 -0.04 1.80 1.65 1ajsA1 ARG 386 HG2 -0.09 0.14 -0.26 -0.04 1.67 1.42 1ajsA1 ARG 386 HG3 -0.06 0.15 -0.07 -0.04 1.67 1.65 1ajsA1 ARG 386 HD2 -1.27 -0.06 -0.08 -0.04 3.22 1.77 1ajsA1 ARG 386 HD3 -0.37 -0.09 -0.06 -0.04 3.22 2.65 1ajsA1 ILE 387 H 0.14 0.61 0.43 -0.55 8.25 8.88 1ajsA1 ILE 387 HA 0.08 0.39 1.26 -0.75 4.18 5.15 1ajsA1 ILE 387 HB 0.06 0.05 -0.01 -0.04 1.89 1.94 1ajsA1 ILE 387 HG12 0.09 0.06 0.09 -0.04 1.49 1.70 1ajsA1 ILE 387 HG13 0.09 -0.10 -0.14 -0.04 1.21 1.02 1ajsA1 ILE 387 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 1ajsA1 ILE 387 HD13 0.03 0.01 -0.11 -0.04 0.88 0.77 1ajsA1 ASN 388 H 0.11 0.52 0.20 -0.55 8.53 8.82 1ajsA1 ASN 388 HA 0.20 0.08 0.61 -0.75 4.76 4.90 1ajsA1 ASN 388 HB2 0.24 0.15 -0.21 -0.04 2.88 3.02 1ajsA1 ASN 388 HB3 0.05 -0.04 -0.05 -0.04 2.79 2.71 1ajsA1 ASN 388 HD21 -0.05 0.40 0.03 -0.04 7.03 7.37 1ajsA1 ASN 388 HD22 -0.04 0.07 -0.06 -0.04 7.74 7.67 1ajsA1 MET 389 H -0.02 0.72 0.33 -0.55 8.47 8.96 1ajsA1 MET 389 HA 0.01 0.05 0.37 -0.75 4.52 4.19 1ajsA1 MET 389 HB2 -0.02 0.03 0.02 -0.04 2.15 2.14 1ajsA1 MET 389 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1ajsA1 MET 389 HG2 0.03 0.01 -0.16 -0.04 2.63 2.47 1ajsA1 MET 389 HG3 0.02 0.11 -0.24 -0.04 2.56 2.41 1ajsA1 MET 389 HE3 0.01 0.01 -0.16 -0.04 2.10 1.91 1ajsA1 CYS 390 H -0.05 0.08 -0.24 -0.55 8.50 7.74 1ajsA1 CYS 390 HA -0.06 0.17 0.54 -0.75 4.58 4.48 1ajsA1 CYS 390 HB2 -0.07 0.22 0.09 -0.04 2.97 3.17 1ajsA1 CYS 390 HB3 -0.20 -0.06 0.27 -0.04 2.97 2.94 1ajsA1 GLY 391 H -0.05 0.27 -0.42 -0.55 8.43 7.69 1ajsA1 GLY 391 HA2 -0.09 0.06 0.47 -0.51 4.01 3.93 1ajsA1 GLY 391 HA3 -0.06 0.15 0.31 -0.51 4.01 3.89 1ajsA1 LEU 392 H -0.04 0.24 -0.39 -0.55 8.37 7.63 1ajsA1 LEU 392 HA -0.02 0.00 0.55 -0.75 4.35 4.13 1ajsA1 LEU 392 HB2 -0.02 0.23 0.12 -0.04 1.64 1.93 1ajsA1 LEU 392 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.51 1ajsA1 LEU 392 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 1ajsA1 LEU 392 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1ajsA1 LEU 392 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.73 1ajsA1 THR 393 H -0.02 0.11 0.18 -0.55 8.28 8.01 1ajsA1 THR 393 HA -0.05 0.22 0.75 -0.75 4.39 4.56 1ajsA1 THR 393 HB -0.04 0.13 0.34 -0.04 4.32 4.70 1ajsA1 THR 393 HG23 -0.06 0.05 -0.30 -0.04 1.22 0.87 1ajsA1 THR 394 H -0.03 0.24 0.22 -0.55 8.28 8.16 1ajsA1 THR 394 HA -0.02 0.11 0.52 -0.75 4.39 4.25 1ajsA1 THR 394 HB -0.02 0.04 0.10 -0.04 4.32 4.41 1ajsA1 THR 394 HG23 -0.03 0.01 0.07 -0.04 1.22 1.24 1ajsA1 LYS 395 H -0.02 0.12 -0.15 -0.55 8.42 7.82 1ajsA1 LYS 395 HA -0.01 0.13 0.51 -0.75 4.32 4.20 1ajsA1 LYS 395 HB2 -0.01 0.10 -0.04 -0.04 1.87 1.89 1ajsA1 LYS 395 HB3 -0.01 0.02 0.10 -0.04 1.79 1.85 1ajsA1 LYS 395 HG2 -0.02 -0.08 0.12 -0.04 1.46 1.44 1ajsA1 LYS 395 HG3 -0.02 0.11 0.04 -0.04 1.46 1.55 1ajsA1 LYS 395 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1ajsA1 LYS 395 HD3 -0.02 -0.18 0.06 -0.04 1.68 1.50 1ajsA1 LYS 395 HE2 -0.03 0.32 0.06 -0.04 2.99 3.29 1ajsA1 LYS 395 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1ajsA1 ASN 396 H 0.00 0.11 -0.22 -0.55 8.53 7.88 1ajsA1 ASN 396 HA 0.05 0.20 0.89 -0.75 4.76 5.14 1ajsA1 ASN 396 HB2 0.08 0.08 0.09 -0.04 2.88 3.09 1ajsA1 ASN 396 HB3 0.02 0.07 -0.08 -0.04 2.79 2.76 1ajsA1 ASN 396 HD21 0.00 0.47 0.16 -0.04 7.03 7.62 1ajsA1 ASN 396 HD22 0.03 0.06 0.02 -0.04 7.74 7.81 1ajsA1 LEU 397 H 0.01 0.31 -0.12 -0.55 8.37 8.03 1ajsA1 LEU 397 HA -0.00 0.02 0.38 -0.75 4.35 3.99 1ajsA1 LEU 397 HB2 -0.01 0.20 0.22 -0.04 1.64 2.02 1ajsA1 LEU 397 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.59 1ajsA1 LEU 397 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 1ajsA1 LEU 397 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1ajsA1 LEU 397 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 1ajsA1 ASP 398 H 0.02 0.16 -0.38 -0.55 8.40 7.66 1ajsA1 ASP 398 HA -0.01 0.10 0.55 -0.75 4.63 4.51 1ajsA1 ASP 398 HB2 0.03 0.05 0.04 -0.04 2.71 2.79 1ajsA1 ASP 398 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 1ajsA1 TYR 399 H 0.15 0.16 -0.12 -0.55 8.29 7.93 1ajsA1 TYR 399 HA -0.00 0.04 0.38 -0.75 4.56 4.22 1ajsA1 TYR 399 HB2 -0.00 -0.01 0.13 -0.04 3.06 3.14 1ajsA1 TYR 399 HB3 0.00 0.10 0.14 -0.04 2.98 3.19 1ajsA1 TYR 399 HD2 0.01 -0.05 -0.03 -0.04 7.15 7.05 1ajsA1 TYR 399 HE2 0.03 0.05 -0.05 -0.04 6.85 6.84 1ajsA1 VAL 400 H 0.08 0.54 -0.21 -0.55 8.24 8.10 1ajsA1 VAL 400 HA -0.12 0.06 0.40 -0.75 4.13 3.72 1ajsA1 VAL 400 HB -0.01 0.05 0.06 -0.04 2.12 2.18 1ajsA1 VAL 400 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 1ajsA1 VAL 400 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 1ajsA1 ALA 401 H -0.05 0.56 -0.09 -0.55 8.40 8.28 1ajsA1 ALA 401 HA -0.14 0.00 0.39 -0.75 4.34 3.84 1ajsA1 ALA 401 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1ajsA1 THR 402 H -0.08 0.60 -0.20 -0.55 8.28 8.06 1ajsA1 THR 402 HA -0.04 0.07 0.49 -0.75 4.39 4.15 1ajsA1 THR 402 HB -0.02 -0.05 0.04 -0.04 4.32 4.26 1ajsA1 THR 402 HG23 -0.04 0.11 0.00 -0.04 1.22 1.25 1ajsA1 SER 403 H -0.21 0.72 -0.07 -0.55 8.46 8.35 1ajsA1 SER 403 HA -0.07 -0.03 0.42 -0.75 4.49 4.05 1ajsA1 SER 403 HB2 -0.28 0.07 0.14 -0.04 3.95 3.84 1ajsA1 SER 403 HB3 -0.23 -0.11 0.07 -0.04 3.93 3.62 1ajsA1 ILE 404 H -0.09 0.62 -0.19 -0.55 8.25 8.04 1ajsA1 ILE 404 HA -0.01 -0.02 0.42 -0.75 4.18 3.82 1ajsA1 ILE 404 HB -0.16 0.11 0.09 -0.04 1.89 1.88 1ajsA1 ILE 404 HG12 -0.03 -0.08 -0.04 -0.04 1.49 1.30 1ajsA1 ILE 404 HG13 -0.07 0.10 -0.00 -0.04 1.21 1.20 1ajsA1 ILE 404 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1ajsA1 ILE 404 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.60 1ajsA1 HIS 405 H 0.01 0.43 -0.22 -0.55 8.41 8.08 1ajsA1 HIS 405 HA -0.06 0.02 0.41 -0.75 4.63 4.25 1ajsA1 HIS 405 HB2 -0.12 0.08 0.17 -0.04 3.26 3.35 1ajsA1 HIS 405 HB3 -0.07 0.16 0.23 -0.04 3.20 3.48 1ajsA1 HIS 405 HD2 -0.02 -0.04 -0.14 -0.04 6.97 6.72 1ajsA1 HIS 405 HE1 0.01 0.19 -0.10 -0.04 7.75 7.81 1ajsA1 GLU 406 H 0.04 0.44 -0.22 -0.55 8.60 8.31 1ajsA1 GLU 406 HA -0.12 0.06 0.47 -0.75 4.29 3.94 1ajsA1 GLU 406 HB2 0.14 0.10 0.10 -0.04 2.09 2.38 1ajsA1 GLU 406 HB3 -0.01 -0.07 -0.04 -0.04 1.99 1.83 1ajsA1 GLU 406 HG2 0.07 -0.05 -0.00 -0.04 2.34 2.32 1ajsA1 GLU 406 HG3 0.09 0.20 0.05 -0.04 2.34 2.64 1ajsA1 ALA 407 H 0.04 0.53 -0.05 -0.55 8.40 8.37 1ajsA1 ALA 407 HA -0.38 -0.05 0.44 -0.75 4.34 3.59 1ajsA1 ALA 407 HB3 0.14 0.04 0.17 -0.04 1.41 1.71 1ajsA1 VAL 408 H -0.04 0.57 -0.30 -0.55 8.24 7.91 1ajsA1 VAL 408 HA 0.01 -0.01 0.33 -0.75 4.13 3.71 1ajsA1 VAL 408 HB -0.02 0.15 0.11 -0.04 2.12 2.32 1ajsA1 VAL 408 HG13 0.12 0.00 -0.11 -0.04 0.97 0.95 1ajsA1 VAL 408 HG23 0.22 -0.03 -0.03 -0.04 0.95 1.07 1ajsA1 THR 409 H -0.17 0.26 -0.24 -0.55 8.28 7.58 1ajsA1 THR 409 HA -0.08 0.11 0.81 -0.75 4.39 4.47 1ajsA1 THR 409 HB -0.11 -0.09 0.11 -0.04 4.32 4.18 1ajsA1 THR 409 HG23 -0.28 0.04 0.06 -0.04 1.22 0.99 1ajsA1 LYS 410 H -0.17 0.78 0.05 -0.55 8.42 8.53 1ajsA1 LYS 410 HA -0.11 0.08 0.67 -0.75 4.32 4.21 1ajsA1 LYS 410 HB2 -0.37 0.05 0.04 -0.04 1.87 1.56 1ajsA1 LYS 410 HB3 -0.22 -0.09 -0.02 -0.04 1.79 1.42 1ajsA1 LYS 410 HG2 -0.10 -0.05 -0.01 -0.04 1.46 1.26 1ajsA1 LYS 410 HG3 -0.13 0.02 0.06 -0.04 1.46 1.36 1ajsA1 LYS 410 HD2 -0.06 -0.04 -0.01 -0.04 1.69 1.53 1ajsA1 LYS 410 HD3 -0.30 -0.02 -0.14 -0.04 1.68 1.18 1ajsA1 LYS 410 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1ajsA1 LYS 410 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1ajsA1 ILE 411 H -0.18 0.71 0.07 -0.55 8.25 8.30 1ajsA1 ILE 411 HA -0.11 0.10 0.65 -0.75 4.18 4.07 1ajsA1 ILE 411 HB -0.08 0.02 0.13 -0.04 1.89 1.91 1ajsA1 ILE 411 HG12 -0.38 0.16 0.24 -0.04 1.49 1.47 1ajsA1 ILE 411 HG13 -0.23 -0.09 0.06 -0.04 1.21 0.91 1ajsA1 ILE 411 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1ajsA1 ILE 411 HD13 -0.52 -0.02 -0.22 -0.04 0.88 0.08 1ajsA1 GLN 412 H -0.07 0.22 -0.86 -0.55 8.47 7.21 1ajsA1 GLN 412 HA -0.04 0.04 0.08 -0.75 4.36 3.69 1ajsA1 GLN 412 HB2 -0.03 -0.06 -0.03 -0.04 2.15 2.00 1ajsA1 GLN 412 HB3 -0.03 0.41 0.72 -0.04 2.02 3.07 1ajsA1 GLN 412 HG2 -0.02 0.02 0.06 -0.04 2.40 2.41 1ajsA1 GLN 412 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1ajsA1 GLN 412 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.90 1ajsA1 GLN 412 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66