============================================================================= 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 -60.969 -33.994 -16.170 -99.200 -91.000 PHE 18 1.000 -44.306 -43.925 -4.093 -99.200 -91.000 PHE 24 1.000 -42.513 -53.311 6.966 -99.200 -91.000 TYR 40 0.840 -30.206 -42.018 10.326 -99.200 -91.000 TRP 48 1.040 -31.830 -38.385 15.144 -99.200 -91.000 TRP6 48 1.020 -29.689 -37.684 14.461 -99.200 -91.000 HIS 68 0.900 -44.002 -16.554 6.586 -99.200 -91.000 TYR 70 0.840 -44.602 -13.614 -3.901 -99.200 -91.000 PHE 79 1.000 -30.038 -23.218 0.018 -99.200 -91.000 PHE 118 1.000 -28.601 -22.700 -19.278 -99.200 -91.000 TRP 122 1.040 -31.001 -20.780 -22.955 -99.200 -91.000 TRP6 122 1.020 -31.313 -19.316 -24.782 -99.200 -91.000 TYR 123 0.840 -24.144 -28.748 -23.592 -99.200 -91.000 TYR 134 0.840 -23.888 -41.550 -23.348 -99.200 -91.000 TRP 140 1.040 -33.338 -41.024 -7.314 -99.200 -91.000 TRP6 140 1.020 -33.873 -38.883 -8.148 -99.200 -91.000 HIS 143 0.900 -30.082 -39.429 -11.925 -99.200 -91.000 PHE 147 1.000 -31.079 -34.959 -17.140 -99.200 -91.000 PHE 152 1.000 -31.638 -32.673 -22.927 -99.200 -91.000 TYR 158 0.840 -22.667 -43.425 -16.623 -99.200 -91.000 TYR 160 0.840 -21.403 -46.642 -11.342 -99.200 -91.000 TRP 161 1.040 -24.206 -54.195 -10.002 -99.200 -91.000 TRP6 161 1.020 -23.037 -54.022 -7.972 -99.200 -91.000 PHE 173 1.000 -18.412 -44.146 -15.854 -99.200 -91.000 PHE 183 1.000 -19.080 -29.848 -27.772 -99.200 -91.000 PHE 186 1.000 -21.220 -39.720 -20.384 -99.200 -91.000 HIS 189 0.900 -25.962 -41.653 -9.112 -99.200 -91.000 HIS 193 0.900 -24.643 -45.586 -8.807 -99.200 -91.000 TRP 205 1.040 -14.768 -40.137 -8.643 -99.200 -91.000 TRP6 205 1.020 -16.625 -39.594 -10.015 -99.200 -91.000 PHE 216 1.000 -13.754 -31.029 -27.011 -99.200 -91.000 PHE 218 1.000 -22.546 -29.344 -18.624 -99.200 -91.000 PHE 220 1.000 -27.484 -31.475 -14.368 -99.200 -91.000 PHE 221 1.000 -19.438 -34.326 -10.706 -99.200 -91.000 TYR 225 0.840 -27.680 -40.174 -0.860 -99.200 -91.000 PHE 228 1.000 -27.222 -40.160 4.969 -99.200 -91.000 TRP 238 1.040 -10.551 -35.424 -4.304 -99.200 -91.000 TRP6 238 1.020 -10.485 -36.767 -6.249 -99.200 -91.000 TYR 242 0.840 -9.144 -34.703 -10.674 -99.200 -91.000 PHE 243 1.000 -15.021 -34.786 -13.256 -99.200 -91.000 PHE 248 1.000 -13.813 -31.966 -16.859 -99.200 -91.000 PHE 251 1.000 -25.854 -26.496 -15.687 -99.200 -91.000 PHE 256 1.000 -27.989 -28.253 1.018 -99.200 -91.000 PHE 259 1.000 -28.375 -28.806 6.952 -99.200 -91.000 TYR 262 0.840 -35.215 -37.425 4.387 -99.200 -91.000 TRP 294 1.040 -39.363 -23.069 -8.040 -99.200 -91.000 TRP6 294 1.020 -38.323 -25.024 -8.852 -99.200 -91.000 PHE 315 1.000 -19.623 -26.562 8.798 -99.200 -91.000 HIS 316 0.900 -17.624 -29.014 16.191 -99.200 -91.000 TRP 318 1.040 -25.474 -30.505 9.185 -99.200 -91.000 TRP6 318 1.020 -24.133 -30.063 7.313 -99.200 -91.000 TRP 349 1.040 -21.360 -62.639 1.374 -99.200 -91.000 TRP6 349 1.020 -23.401 -61.967 0.399 -99.200 -91.000 HIS 351 0.900 -21.359 -57.448 -2.181 -99.200 -91.000 PHE 359 1.000 -31.132 -45.989 -0.901 -99.200 -91.000 PHE 361 1.000 -28.297 -52.652 -7.505 -99.200 -91.000 TYR 371 0.840 -36.098 -67.942 1.395 -99.200 -91.000 HIS 377 0.900 -43.727 -62.614 6.340 -99.200 -91.000 TYR 379 0.840 -42.387 -56.871 3.203 -99.200 -91.000 TYR 398 0.840 -36.189 -62.919 10.289 -99.200 -91.000 HIS 404 0.900 -25.745 -69.570 5.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajrA1 ALA 1 HA -0.01 -0.05 0.13 -0.75 4.34 3.67 1ajrA1 ALA 1 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 1ajrA1 PRO 2 HA -0.02 0.05 0.41 -0.51 4.44 4.36 1ajrA1 PRO 2 HB2 -0.02 -0.04 0.06 -0.04 2.28 2.24 1ajrA1 PRO 2 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 1ajrA1 PRO 2 HG2 -0.01 -0.02 0.07 -0.04 2.03 2.02 1ajrA1 PRO 2 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1ajrA1 PRO 2 HD2 -0.01 0.04 0.15 -0.04 3.68 3.82 1ajrA1 PRO 2 HD3 -0.01 0.15 0.13 -0.04 3.65 3.87 1ajrA1 PRO 3 HA -0.01 0.08 0.60 -0.51 4.44 4.60 1ajrA1 PRO 3 HB2 -0.02 0.03 0.05 -0.04 2.28 2.31 1ajrA1 PRO 3 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 1ajrA1 PRO 3 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.97 1ajrA1 PRO 3 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1ajrA1 PRO 3 HD2 -0.02 0.04 0.17 -0.04 3.68 3.83 1ajrA1 PRO 3 HD3 -0.02 0.16 0.04 -0.04 3.65 3.79 1ajrA1 SER 4 H -0.01 0.11 0.19 -0.55 8.46 8.20 1ajrA1 SER 4 HA -0.07 0.12 0.50 -0.75 4.49 4.29 1ajrA1 SER 4 HB2 0.03 0.12 0.13 -0.04 3.95 4.18 1ajrA1 SER 4 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 1ajrA1 VAL 5 H -0.32 0.19 0.19 -0.55 8.24 7.75 1ajrA1 VAL 5 HA -0.17 0.16 0.47 -0.75 4.13 3.83 1ajrA1 VAL 5 HB -0.30 0.03 0.14 -0.04 2.12 1.95 1ajrA1 VAL 5 HG13 -0.18 0.02 0.06 -0.04 0.97 0.82 1ajrA1 VAL 5 HG23 -1.05 -0.00 -0.04 -0.04 0.95 -0.18 1ajrA1 PHE 6 H -0.18 -0.01 -0.44 -0.55 8.34 7.16 1ajrA1 PHE 6 HA -0.00 0.23 0.78 -0.75 4.62 4.88 1ajrA1 PHE 6 HB2 -0.00 0.01 -0.02 -0.04 3.15 3.09 1ajrA1 PHE 6 HB3 -0.00 0.06 0.13 -0.04 3.06 3.20 1ajrA1 PHE 6 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.24 1ajrA1 PHE 6 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 1ajrA1 PHE 6 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1ajrA1 ALA 7 H 0.01 0.41 -0.35 -0.55 8.40 7.92 1ajrA1 ALA 7 HA 0.05 0.03 0.29 -0.75 4.34 3.97 1ajrA1 ALA 7 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1ajrA1 GLU 8 H 0.04 0.08 -0.34 -0.55 8.60 7.83 1ajrA1 GLU 8 HA 0.02 0.23 0.77 -0.75 4.29 4.55 1ajrA1 GLU 8 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1ajrA1 GLU 8 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 1ajrA1 GLU 8 HG2 0.01 0.05 -0.14 -0.04 2.34 2.22 1ajrA1 GLU 8 HG3 0.01 -0.09 -0.17 -0.04 2.34 2.06 1ajrA1 VAL 9 H 0.08 0.33 -0.31 -0.55 8.24 7.79 1ajrA1 VAL 9 HA 0.04 0.06 0.47 -0.75 4.13 3.95 1ajrA1 VAL 9 HB 0.07 0.06 0.12 -0.04 2.12 2.33 1ajrA1 VAL 9 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1ajrA1 VAL 9 HG23 0.15 -0.04 0.04 -0.04 0.95 1.06 1ajrA1 PRO 10 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1ajrA1 PRO 10 HB2 0.00 0.07 -0.10 -0.04 2.28 2.22 1ajrA1 PRO 10 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1ajrA1 PRO 10 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.95 1ajrA1 PRO 10 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1ajrA1 PRO 10 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1ajrA1 PRO 10 HD3 0.02 0.31 0.32 -0.04 3.65 4.25 1ajrA1 GLN 11 H 0.00 0.11 0.12 -0.55 8.47 8.15 1ajrA1 GLN 11 HA -0.01 0.05 0.58 -0.75 4.36 4.23 1ajrA1 GLN 11 HB2 -0.01 0.01 0.09 -0.04 2.15 2.21 1ajrA1 GLN 11 HB3 -0.00 -0.05 0.15 -0.04 2.02 2.08 1ajrA1 GLN 11 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.27 1ajrA1 GLN 11 HG3 -0.01 0.28 -0.22 -0.04 2.39 2.40 1ajrA1 GLN 11 HE21 -0.03 -0.06 -0.00 -0.04 6.97 6.84 1ajrA1 GLN 11 HE22 -0.02 0.16 -0.02 -0.04 7.69 7.77 1ajrA1 ALA 12 H -0.02 0.11 0.12 -0.55 8.40 8.07 1ajrA1 ALA 12 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1ajrA1 ALA 12 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 1ajrA1 GLN 13 H -0.00 0.08 0.14 -0.55 8.47 8.14 1ajrA1 GLN 13 HA 0.00 0.15 0.54 -0.75 4.36 4.30 1ajrA1 GLN 13 HB2 0.00 -0.05 0.14 -0.04 2.15 2.21 1ajrA1 GLN 13 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1ajrA1 GLN 13 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 1ajrA1 GLN 13 HG3 0.00 0.05 -0.00 -0.04 2.39 2.40 1ajrA1 GLN 13 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1ajrA1 GLN 13 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1ajrA1 PRO 14 HA 0.01 0.06 0.48 -0.51 4.44 4.48 1ajrA1 PRO 14 HB2 0.05 -0.02 -0.11 -0.04 2.28 2.17 1ajrA1 PRO 14 HB3 0.01 0.08 0.05 -0.04 2.02 2.11 1ajrA1 PRO 14 HG2 0.03 -0.02 -0.00 -0.04 2.03 1.99 1ajrA1 PRO 14 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 1ajrA1 PRO 14 HD2 0.01 0.06 0.20 -0.04 3.68 3.92 1ajrA1 PRO 14 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 1ajrA1 VAL 15 H 0.13 0.16 0.13 -0.55 8.24 8.10 1ajrA1 VAL 15 HA 0.08 0.13 0.66 -0.75 4.13 4.24 1ajrA1 VAL 15 HB 0.76 -0.12 0.15 -0.04 2.12 2.88 1ajrA1 VAL 15 HG13 0.08 -0.03 0.01 -0.04 0.97 1.00 1ajrA1 VAL 15 HG23 0.16 0.06 0.04 -0.04 0.95 1.16 1ajrA1 LEU 16 H 0.04 0.27 0.17 -0.55 8.37 8.30 1ajrA1 LEU 16 HA 0.04 0.12 0.34 -0.75 4.35 4.10 1ajrA1 LEU 16 HB2 0.01 0.07 0.19 -0.04 1.64 1.87 1ajrA1 LEU 16 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1ajrA1 LEU 16 HG 0.02 0.07 0.05 -0.04 1.64 1.74 1ajrA1 LEU 16 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1ajrA1 LEU 16 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1ajrA1 VAL 17 H -0.05 0.08 -0.18 -0.55 8.24 7.54 1ajrA1 VAL 17 HA -0.09 0.09 0.36 -0.75 4.13 3.73 1ajrA1 VAL 17 HB -0.39 -0.10 0.02 -0.04 2.12 1.61 1ajrA1 VAL 17 HG13 -0.51 0.04 -0.16 -0.04 0.97 0.31 1ajrA1 VAL 17 HG23 -0.14 0.01 0.04 -0.04 0.95 0.81 1ajrA1 PHE 18 H -0.09 0.13 -0.23 -0.55 8.34 7.60 1ajrA1 PHE 18 HA 0.02 0.02 0.37 -0.75 4.62 4.27 1ajrA1 PHE 18 HB2 0.00 0.13 0.14 -0.04 3.15 3.37 1ajrA1 PHE 18 HB3 0.01 0.04 0.02 -0.04 3.06 3.09 1ajrA1 PHE 18 HD2 0.00 -0.02 0.05 -0.04 7.28 7.27 1ajrA1 PHE 18 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1ajrA1 PHE 18 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1ajrA1 LYS 19 H 0.13 0.34 -0.24 -0.55 8.42 8.10 1ajrA1 LYS 19 HA 0.09 0.05 0.37 -0.75 4.32 4.08 1ajrA1 LYS 19 HB2 0.08 -0.03 0.06 -0.04 1.87 1.94 1ajrA1 LYS 19 HB3 0.07 0.03 0.02 -0.04 1.79 1.86 1ajrA1 LYS 19 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 1ajrA1 LYS 19 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 1ajrA1 LYS 19 HD2 0.04 0.02 -0.04 -0.04 1.69 1.66 1ajrA1 LYS 19 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 1ajrA1 LYS 19 HE2 0.06 0.02 -0.07 -0.04 2.99 2.96 1ajrA1 LYS 19 HE3 0.08 -0.02 -0.21 -0.04 2.99 2.80 1ajrA1 LEU 20 H 0.06 0.59 -0.04 -0.55 8.37 8.43 1ajrA1 LEU 20 HA 0.14 0.04 0.40 -0.75 4.35 4.17 1ajrA1 LEU 20 HB2 0.07 -0.01 0.02 -0.04 1.64 1.69 1ajrA1 LEU 20 HB3 0.03 0.19 0.12 -0.04 1.64 1.94 1ajrA1 LEU 20 HG 0.14 -0.02 -0.32 -0.04 1.64 1.40 1ajrA1 LEU 20 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.01 1ajrA1 LEU 20 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 1ajrA1 ILE 21 H 0.03 0.50 -0.11 -0.55 8.25 8.11 1ajrA1 ILE 21 HA 0.03 0.02 0.40 -0.75 4.18 3.88 1ajrA1 ILE 21 HB 0.06 0.08 0.06 -0.04 1.89 2.05 1ajrA1 ILE 21 HG12 -0.04 0.40 0.04 -0.04 1.49 1.85 1ajrA1 ILE 21 HG13 -0.06 -0.07 -0.10 -0.04 1.21 0.94 1ajrA1 ILE 21 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.82 1ajrA1 ILE 21 HD13 -0.05 0.01 -0.23 -0.04 0.88 0.57 1ajrA1 ALA 22 H 0.07 0.36 -0.29 -0.55 8.40 7.99 1ajrA1 ALA 22 HA 0.03 0.02 0.40 -0.75 4.34 4.04 1ajrA1 ALA 22 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1ajrA1 ASP 23 H 0.05 0.55 -0.09 -0.55 8.40 8.36 1ajrA1 ASP 23 HA 0.04 0.01 0.34 -0.75 4.63 4.27 1ajrA1 ASP 23 HB2 0.13 -0.01 0.21 -0.04 2.71 3.00 1ajrA1 ASP 23 HB3 0.26 0.00 -0.07 -0.04 2.70 2.85 1ajrA1 PHE 24 H -0.10 0.74 -0.13 -0.55 8.34 8.31 1ajrA1 PHE 24 HA -1.01 0.01 0.36 -0.75 4.62 3.22 1ajrA1 PHE 24 HB2 -1.12 -0.09 0.06 -0.04 3.15 1.96 1ajrA1 PHE 24 HB3 -0.34 0.05 0.17 -0.04 3.06 2.89 1ajrA1 PHE 24 HD2 -0.41 0.02 -0.12 -0.04 7.28 6.72 1ajrA1 PHE 24 HE2 0.01 -0.00 -0.30 -0.04 7.38 7.05 1ajrA1 PHE 24 HZ -0.01 0.08 -0.11 -0.04 7.32 7.23 1ajrA1 ARG 25 H -0.05 0.62 -0.21 -0.55 8.46 8.27 1ajrA1 ARG 25 HA -0.29 -0.01 0.36 -0.75 4.34 3.65 1ajrA1 ARG 25 HB2 -0.03 0.15 0.17 -0.04 1.90 2.14 1ajrA1 ARG 25 HB3 -0.06 -0.06 -0.02 -0.04 1.80 1.62 1ajrA1 ARG 25 HG2 0.04 -0.05 0.03 -0.04 1.67 1.66 1ajrA1 ARG 25 HG3 0.07 0.19 -0.02 -0.04 1.67 1.87 1ajrA1 ARG 25 HD2 0.04 -0.10 -0.08 -0.04 3.22 3.05 1ajrA1 ARG 25 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1ajrA1 GLU 26 H -0.13 0.35 -0.44 -0.55 8.60 7.84 1ajrA1 GLU 26 HA -0.10 0.04 0.52 -0.75 4.29 3.99 1ajrA1 GLU 26 HB2 -0.03 0.15 0.04 -0.04 2.09 2.21 1ajrA1 GLU 26 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.86 1ajrA1 GLU 26 HG2 -0.02 0.27 0.04 -0.04 2.34 2.59 1ajrA1 GLU 26 HG3 -0.01 -0.11 -0.01 -0.04 2.34 2.17 1ajrA1 ASP 27 H -0.25 0.38 -0.23 -0.55 8.40 7.75 1ajrA1 ASP 27 HA -0.05 -0.03 0.49 -0.75 4.63 4.29 1ajrA1 ASP 27 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 1ajrA1 ASP 27 HB3 -0.20 0.09 0.14 -0.04 2.70 2.69 1ajrA1 PRO 28 HA -0.10 0.11 0.47 -0.51 4.44 4.41 1ajrA1 PRO 28 HB2 -0.07 -0.04 -0.00 -0.04 2.28 2.12 1ajrA1 PRO 28 HB3 -0.06 0.03 0.14 -0.04 2.02 2.09 1ajrA1 PRO 28 HG2 -0.11 -0.08 0.15 -0.04 2.03 1.95 1ajrA1 PRO 28 HG3 -0.04 0.01 0.12 -0.04 2.03 2.07 1ajrA1 PRO 28 HD2 -0.05 0.02 0.28 -0.04 3.68 3.89 1ajrA1 PRO 28 HD3 -0.05 0.30 0.30 -0.04 3.65 4.16 1ajrA1 ASP 29 H -0.23 0.06 -0.05 -0.55 8.40 7.63 1ajrA1 ASP 29 HA -0.18 0.04 0.38 -0.75 4.63 4.12 1ajrA1 ASP 29 HB2 -0.75 0.02 0.11 -0.04 2.71 2.05 1ajrA1 ASP 29 HB3 -0.63 0.02 0.06 -0.04 2.70 2.11 1ajrA1 PRO 30 HA -0.07 0.21 0.52 -0.51 4.44 4.58 1ajrA1 PRO 30 HB2 -0.07 0.00 0.04 -0.04 2.28 2.21 1ajrA1 PRO 30 HB3 -0.06 0.03 0.14 -0.04 2.02 2.09 1ajrA1 PRO 30 HG2 -0.08 0.02 0.05 -0.04 2.03 1.97 1ajrA1 PRO 30 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 1ajrA1 PRO 30 HD2 -0.11 0.05 0.23 -0.04 3.68 3.80 1ajrA1 PRO 30 HD3 -0.09 0.17 0.18 -0.04 3.65 3.87 1ajrA1 ARG 31 H -0.10 0.03 -0.21 -0.55 8.46 7.63 1ajrA1 ARG 31 HA -0.16 0.17 0.78 -0.75 4.34 4.38 1ajrA1 ARG 31 HB2 -0.18 0.07 0.00 -0.04 1.90 1.75 1ajrA1 ARG 31 HB3 -0.87 -0.01 0.09 -0.04 1.80 0.97 1ajrA1 ARG 31 HG2 -0.31 -0.01 -0.02 -0.04 1.67 1.29 1ajrA1 ARG 31 HG3 -0.16 -0.10 -0.11 -0.04 1.67 1.26 1ajrA1 ARG 31 HD2 -0.27 0.00 0.01 -0.04 3.22 2.91 1ajrA1 ARG 31 HD3 -0.11 -0.04 -0.00 -0.04 3.22 3.03 1ajrA1 LYS 32 H 0.03 0.06 -0.29 -0.55 8.42 7.67 1ajrA1 LYS 32 HA 0.37 0.35 0.50 -0.75 4.32 4.80 1ajrA1 LYS 32 HB2 0.53 -0.05 0.06 -0.04 1.87 2.37 1ajrA1 LYS 32 HB3 0.14 -0.10 0.09 -0.04 1.79 1.88 1ajrA1 LYS 32 HG2 0.00 0.09 -0.03 -0.04 1.46 1.48 1ajrA1 LYS 32 HG3 0.19 -0.12 -0.15 -0.04 1.46 1.34 1ajrA1 LYS 32 HD2 -0.45 -0.10 0.02 -0.04 1.69 1.13 1ajrA1 LYS 32 HD3 -0.21 0.24 -0.09 -0.04 1.68 1.57 1ajrA1 LYS 32 HE2 -0.27 -0.06 -0.03 -0.04 2.99 2.60 1ajrA1 LYS 32 HE3 -0.85 -0.20 -0.07 -0.04 2.99 1.84 1ajrA1 VAL 33 H 0.43 0.71 0.49 -0.55 8.24 9.32 1ajrA1 VAL 33 HA 0.16 0.10 0.83 -0.75 4.13 4.46 1ajrA1 VAL 33 HB 0.18 -0.08 0.10 -0.04 2.12 2.27 1ajrA1 VAL 33 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.79 1ajrA1 VAL 33 HG23 0.21 0.09 -0.12 -0.04 0.95 1.09 1ajrA1 ASN 34 H -0.26 0.29 0.13 -0.55 8.53 8.14 1ajrA1 ASN 34 HA -0.32 0.11 0.99 -0.75 4.76 4.78 1ajrA1 ASN 34 HB2 -2.94 0.12 0.01 -0.04 2.88 0.03 1ajrA1 ASN 34 HB3 -0.79 0.08 0.20 -0.04 2.79 2.24 1ajrA1 ASN 34 HD21 -0.16 -0.07 -0.07 -0.04 7.03 6.68 1ajrA1 ASN 34 HD22 -0.32 0.12 0.00 -0.04 7.74 7.51 1ajrA1 LEU 35 H -0.02 0.73 0.26 -0.55 8.37 8.79 1ajrA1 LEU 35 HA -0.02 0.15 0.80 -0.75 4.35 4.53 1ajrA1 LEU 35 HB2 0.02 0.19 0.02 -0.04 1.64 1.83 1ajrA1 LEU 35 HB3 0.03 -0.14 0.19 -0.04 1.64 1.68 1ajrA1 LEU 35 HG 0.01 -0.00 -0.27 -0.04 1.64 1.35 1ajrA1 LEU 35 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 1ajrA1 LEU 35 HD23 -0.00 0.04 -0.24 -0.04 0.89 0.64 1ajrA1 GLY 36 H -0.07 0.03 -0.22 -0.55 8.43 7.63 1ajrA1 GLY 36 HA2 0.03 0.10 0.61 -0.51 4.01 4.24 1ajrA1 GLY 36 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.63 1ajrA1 VAL 37 H -0.05 0.10 -0.24 -0.55 8.24 7.50 1ajrA1 VAL 37 HA -0.01 -0.01 0.33 -0.75 4.13 3.68 1ajrA1 VAL 37 HB -0.08 0.06 0.04 -0.04 2.12 2.10 1ajrA1 VAL 37 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.78 1ajrA1 VAL 37 HG23 -0.03 -0.05 -0.04 -0.04 0.95 0.80 1ajrA1 GLY 38 H 0.03 0.10 0.08 -0.55 8.43 8.10 1ajrA1 GLY 38 HA2 0.41 0.25 0.83 -0.51 4.01 4.99 1ajrA1 GLY 38 HA3 0.19 -0.03 0.31 -0.51 4.01 3.97 1ajrA1 ALA 39 H 0.03 0.25 -0.08 -0.55 8.40 8.06 1ajrA1 ALA 39 HA 0.12 0.09 0.65 -0.75 4.34 4.45 1ajrA1 ALA 39 HB3 -0.36 0.01 -0.02 -0.04 1.41 1.00 1ajrA1 TYR 40 H 0.43 0.07 0.12 -0.55 8.29 8.37 1ajrA1 TYR 40 HA 0.18 0.07 0.47 -0.75 4.56 4.53 1ajrA1 TYR 40 HB2 0.50 -0.02 0.09 -0.04 3.06 3.58 1ajrA1 TYR 40 HB3 0.39 -0.04 0.09 -0.04 2.98 3.38 1ajrA1 TYR 40 HD2 0.30 -0.06 -0.10 -0.04 7.15 7.25 1ajrA1 TYR 40 HE2 -0.15 0.02 -0.05 -0.04 6.85 6.64 1ajrA1 ARG 41 H -0.74 0.27 0.24 -0.55 8.46 7.68 1ajrA1 ARG 41 HA -0.14 0.24 0.65 -0.75 4.34 4.33 1ajrA1 ARG 41 HB2 -0.20 0.24 -0.00 -0.04 1.90 1.90 1ajrA1 ARG 41 HB3 -0.13 -0.07 -0.10 -0.04 1.80 1.46 1ajrA1 ARG 41 HG2 -0.06 -0.03 -0.68 -0.04 1.67 0.86 1ajrA1 ARG 41 HG3 -0.07 0.02 -0.22 -0.04 1.67 1.35 1ajrA1 ARG 41 HD2 -0.03 0.06 -0.59 -0.04 3.22 2.63 1ajrA1 ARG 41 HD3 -0.00 0.06 -0.39 -0.04 3.22 2.84 1ajrA1 THR 42 H -0.13 0.58 0.22 -0.55 8.28 8.40 1ajrA1 THR 42 HA -0.30 0.14 0.56 -0.75 4.39 4.04 1ajrA1 THR 42 HB -0.16 -0.05 0.18 -0.04 4.32 4.25 1ajrA1 THR 42 HG23 -0.07 0.08 -0.07 -0.04 1.22 1.12 1ajrA1 ASP 43 H -0.13 0.16 0.20 -0.55 8.40 8.08 1ajrA1 ASP 43 HA -0.09 0.24 0.59 -0.75 4.63 4.62 1ajrA1 ASP 43 HB2 -0.09 0.05 0.20 -0.04 2.71 2.84 1ajrA1 ASP 43 HB3 -0.07 0.02 0.13 -0.04 2.70 2.74 1ajrA1 ASP 44 H -0.06 -0.05 -0.40 -0.55 8.40 7.35 1ajrA1 ASP 44 HA -0.02 0.20 0.70 -0.75 4.63 4.75 1ajrA1 ASP 44 HB2 -0.01 -0.06 -0.02 -0.04 2.71 2.57 1ajrA1 ASP 44 HB3 0.00 0.09 0.12 -0.04 2.70 2.86 1ajrA1 CYS 45 H -0.06 0.41 -0.42 -0.55 8.50 7.88 1ajrA1 CYS 45 HA -0.06 0.17 0.22 -0.75 4.58 4.15 1ajrA1 CYS 45 HB2 0.01 0.16 0.12 -0.04 2.97 3.22 1ajrA1 CYS 45 HB3 -0.00 -0.03 0.17 -0.04 2.97 3.07 1ajrA1 GLN 46 H -0.02 -0.13 -0.12 -0.55 8.47 7.66 1ajrA1 GLN 46 HA 0.04 0.30 0.97 -0.75 4.36 4.91 1ajrA1 GLN 46 HB2 0.07 -0.13 -0.03 -0.04 2.15 2.03 1ajrA1 GLN 46 HB3 0.08 0.10 0.08 -0.04 2.02 2.24 1ajrA1 GLN 46 HG2 0.02 -0.06 -0.29 -0.04 2.40 2.03 1ajrA1 GLN 46 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.31 1ajrA1 GLN 46 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1ajrA1 GLN 46 HE22 0.02 0.36 -0.12 -0.04 7.69 7.91 1ajrA1 PRO 47 HA 0.16 0.22 0.52 -0.51 4.44 4.83 1ajrA1 PRO 47 HB2 0.12 -0.02 -0.03 -0.04 2.28 2.31 1ajrA1 PRO 47 HB3 0.10 0.01 0.08 -0.04 2.02 2.17 1ajrA1 PRO 47 HG2 0.06 0.04 0.07 -0.04 2.03 2.15 1ajrA1 PRO 47 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1ajrA1 PRO 47 HD2 0.08 0.08 0.20 -0.04 3.68 4.00 1ajrA1 PRO 47 HD3 0.05 0.24 0.28 -0.04 3.65 4.18 1ajrA1 TRP 48 H 0.45 0.21 0.09 -0.55 7.97 8.18 1ajrA1 TRP 48 HA 0.13 0.19 0.91 -0.75 4.62 5.09 1ajrA1 TRP 48 HB2 0.29 0.02 -0.18 -0.04 3.23 3.32 1ajrA1 TRP 48 HB3 0.36 -0.04 0.01 -0.04 3.23 3.52 1ajrA1 TRP 48 HD1 0.10 0.03 0.02 -0.04 7.22 7.33 1ajrA1 TRP 48 HE1 0.06 -0.01 -0.01 -0.04 10.20 10.20 1ajrA1 TRP 48 HE3 -0.09 -0.02 -0.10 -0.04 7.59 7.34 1ajrA1 TRP 48 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.44 1ajrA1 TRP 48 HZ3 -0.17 0.13 -0.00 -0.04 7.13 7.05 1ajrA1 TRP 48 HH2 -0.06 -0.02 0.10 -0.04 7.19 7.17 1ajrA1 VAL 49 H -0.03 0.21 0.04 -0.55 8.24 7.91 1ajrA1 VAL 49 HA -0.09 0.13 0.69 -0.75 4.13 4.11 1ajrA1 VAL 49 HB -0.08 0.00 0.11 -0.04 2.12 2.11 1ajrA1 VAL 49 HG13 -0.08 0.02 -0.09 -0.04 0.97 0.79 1ajrA1 VAL 49 HG23 0.03 0.02 -0.05 -0.04 0.95 0.91 1ajrA1 LEU 50 H -0.30 0.23 0.14 -0.55 8.37 7.89 1ajrA1 LEU 50 HA -1.43 0.16 0.47 -0.75 4.35 2.80 1ajrA1 LEU 50 HB2 -0.18 0.07 0.16 -0.04 1.64 1.65 1ajrA1 LEU 50 HB3 -0.23 -0.16 0.03 -0.04 1.64 1.24 1ajrA1 LEU 50 HG -0.52 0.03 -0.02 -0.04 1.64 1.09 1ajrA1 LEU 50 HD13 -0.13 0.04 -0.14 -0.04 0.93 0.65 1ajrA1 LEU 50 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 1ajrA1 PRO 51 HA -0.10 0.11 0.42 -0.51 4.44 4.35 1ajrA1 PRO 51 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 1ajrA1 PRO 51 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1ajrA1 PRO 51 HG2 0.15 0.07 0.10 -0.04 2.03 2.31 1ajrA1 PRO 51 HG3 0.06 0.10 0.12 -0.04 2.03 2.28 1ajrA1 PRO 51 HD2 -0.43 0.06 0.23 -0.04 3.68 3.51 1ajrA1 PRO 51 HD3 -1.18 0.24 0.26 -0.04 3.65 2.92 1ajrA1 VAL 52 H -0.07 0.16 -0.17 -0.55 8.24 7.61 1ajrA1 VAL 52 HA 0.01 0.09 0.45 -0.75 4.13 3.93 1ajrA1 VAL 52 HB 0.05 0.02 -0.02 -0.04 2.12 2.13 1ajrA1 VAL 52 HG13 0.10 0.00 -0.07 -0.04 0.97 0.95 1ajrA1 VAL 52 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 1ajrA1 VAL 53 H -0.06 0.14 -0.40 -0.55 8.24 7.38 1ajrA1 VAL 53 HA 0.02 0.04 0.45 -0.75 4.13 3.88 1ajrA1 VAL 53 HB -0.06 0.13 0.14 -0.04 2.12 2.29 1ajrA1 VAL 53 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1ajrA1 VAL 53 HG23 0.13 0.05 0.03 -0.04 0.95 1.11 1ajrA1 ARG 54 H -0.07 0.48 -0.13 -0.55 8.46 8.19 1ajrA1 ARG 54 HA -0.03 0.03 0.38 -0.75 4.34 3.96 1ajrA1 ARG 54 HB2 -0.03 0.09 0.07 -0.04 1.90 1.99 1ajrA1 ARG 54 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 1ajrA1 ARG 54 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.50 1ajrA1 ARG 54 HG3 -0.10 0.14 -0.15 -0.04 1.67 1.51 1ajrA1 ARG 54 HD2 -0.04 0.02 -0.05 -0.04 3.22 3.11 1ajrA1 ARG 54 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1ajrA1 LYS 55 H -0.02 0.46 -0.28 -0.55 8.42 8.02 1ajrA1 LYS 55 HA 0.00 0.04 0.39 -0.75 4.32 3.99 1ajrA1 LYS 55 HB2 0.01 0.03 0.10 -0.04 1.87 1.96 1ajrA1 LYS 55 HB3 0.01 0.12 0.18 -0.04 1.79 2.06 1ajrA1 LYS 55 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.13 1ajrA1 LYS 55 HG3 0.01 -0.02 0.01 -0.04 1.46 1.43 1ajrA1 LYS 55 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 1ajrA1 LYS 55 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1ajrA1 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1ajrA1 LYS 55 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ajrA1 VAL 56 H -0.00 0.56 -0.08 -0.55 8.24 8.17 1ajrA1 VAL 56 HA -0.01 0.02 0.49 -0.75 4.13 3.88 1ajrA1 VAL 56 HB -0.01 0.07 0.16 -0.04 2.12 2.30 1ajrA1 VAL 56 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 1ajrA1 VAL 56 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1ajrA1 GLU 57 H -0.02 0.63 -0.16 -0.55 8.60 8.51 1ajrA1 GLU 57 HA -0.03 -0.01 0.41 -0.75 4.29 3.90 1ajrA1 GLU 57 HB2 -0.02 0.13 0.14 -0.04 2.09 2.31 1ajrA1 GLU 57 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.90 1ajrA1 GLU 57 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 1ajrA1 GLU 57 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 1ajrA1 GLN 58 H -0.01 0.46 -0.30 -0.55 8.47 8.07 1ajrA1 GLN 58 HA -0.01 0.03 0.42 -0.75 4.36 4.05 1ajrA1 GLN 58 HB2 -0.00 0.07 0.06 -0.04 2.15 2.24 1ajrA1 GLN 58 HB3 -0.00 -0.04 0.06 -0.04 2.02 1.99 1ajrA1 GLN 58 HG2 -0.00 0.48 0.15 -0.04 2.40 2.99 1ajrA1 GLN 58 HG3 0.00 -0.07 0.00 -0.04 2.39 2.28 1ajrA1 GLN 58 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 1ajrA1 GLN 58 HE22 -0.01 0.18 0.07 -0.04 7.69 7.88 1ajrA1 ARG 59 H -0.01 0.36 -0.20 -0.55 8.46 8.06 1ajrA1 ARG 59 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1ajrA1 ARG 59 HB2 -0.01 0.08 0.18 -0.04 1.90 2.11 1ajrA1 ARG 59 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.72 1ajrA1 ARG 59 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 1ajrA1 ARG 59 HG3 0.00 0.19 0.06 -0.04 1.67 1.88 1ajrA1 ARG 59 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1ajrA1 ARG 59 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.14 1ajrA1 ILE 60 H -0.02 0.62 -0.12 -0.55 8.25 8.18 1ajrA1 ILE 60 HA -0.03 0.00 0.43 -0.75 4.18 3.82 1ajrA1 ILE 60 HB -0.03 0.06 0.15 -0.04 1.89 2.02 1ajrA1 ILE 60 HG12 -0.05 -0.05 -0.03 -0.04 1.49 1.32 1ajrA1 ILE 60 HG13 -0.04 0.08 0.01 -0.04 1.21 1.22 1ajrA1 ILE 60 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1ajrA1 ILE 60 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.56 1ajrA1 ALA 61 H -0.02 0.61 -0.12 -0.55 8.40 8.32 1ajrA1 ALA 61 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1ajrA1 ALA 61 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1ajrA1 ASN 62 H -0.01 0.36 -0.47 -0.55 8.53 7.86 1ajrA1 ASN 62 HA -0.01 0.10 0.65 -0.75 4.76 4.74 1ajrA1 ASN 62 HB2 -0.01 0.13 0.08 -0.04 2.88 3.05 1ajrA1 ASN 62 HB3 -0.01 -0.09 0.13 -0.04 2.79 2.78 1ajrA1 ASN 62 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 1ajrA1 ASN 62 HD22 -0.00 0.17 -0.01 -0.04 7.74 7.86 1ajrA1 ASN 63 H -0.02 0.49 -0.39 -0.55 8.53 8.06 1ajrA1 ASN 63 HA -0.02 0.02 0.80 -0.75 4.76 4.81 1ajrA1 ASN 63 HB2 -0.03 0.16 0.13 -0.04 2.88 3.11 1ajrA1 ASN 63 HB3 -0.04 0.13 0.29 -0.04 2.79 3.13 1ajrA1 ASN 63 HD21 -0.03 0.06 -0.03 -0.04 7.03 6.99 1ajrA1 ASN 63 HD22 -0.03 -0.07 -0.21 -0.04 7.74 7.39 1ajrA1 SER 64 H -0.02 0.30 0.13 -0.55 8.46 8.32 1ajrA1 SER 64 HA -0.03 0.14 0.33 -0.75 4.49 4.18 1ajrA1 SER 64 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1ajrA1 SER 64 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 1ajrA1 SER 65 H -0.03 -0.01 -0.49 -0.55 8.46 7.38 1ajrA1 SER 65 HA -0.03 0.14 0.58 -0.75 4.49 4.42 1ajrA1 SER 65 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.96 1ajrA1 SER 65 HB3 -0.02 -0.04 0.03 -0.04 3.93 3.85 1ajrA1 LEU 66 H -0.06 0.43 -0.18 -0.55 8.37 8.00 1ajrA1 LEU 66 HA -0.08 -0.01 0.68 -0.75 4.35 4.19 1ajrA1 LEU 66 HB2 -0.12 0.13 0.08 -0.04 1.64 1.70 1ajrA1 LEU 66 HB3 -0.14 0.00 0.03 -0.04 1.64 1.49 1ajrA1 LEU 66 HG -0.06 -0.06 0.05 -0.04 1.64 1.53 1ajrA1 LEU 66 HD13 -0.07 0.03 0.06 -0.04 0.93 0.91 1ajrA1 LEU 66 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1ajrA1 ASN 67 H -0.12 0.09 0.19 -0.55 8.53 8.15 1ajrA1 ASN 67 HA -0.16 0.22 0.74 -0.75 4.76 4.81 1ajrA1 ASN 67 HB2 -0.05 -0.07 0.14 -0.04 2.88 2.86 1ajrA1 ASN 67 HB3 -0.06 0.13 -0.10 -0.04 2.79 2.72 1ajrA1 ASN 67 HD21 -0.02 0.00 0.01 -0.04 7.03 6.97 1ajrA1 ASN 67 HD22 -0.03 0.07 -0.00 -0.04 7.74 7.73 1ajrA1 HIS 68 H -0.02 0.15 0.09 -0.55 8.41 8.07 1ajrA1 HIS 68 HA -0.05 0.24 0.91 -0.75 4.63 4.97 1ajrA1 HIS 68 HB2 -0.06 -0.01 0.05 -0.04 3.26 3.20 1ajrA1 HIS 68 HB3 -0.08 0.01 0.17 -0.04 3.20 3.25 1ajrA1 HIS 68 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.84 1ajrA1 HIS 68 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.56 1ajrA1 GLU 69 H -0.03 0.01 -0.14 -0.55 8.60 7.89 1ajrA1 GLU 69 HA -0.11 0.06 0.51 -0.75 4.29 4.00 1ajrA1 GLU 69 HB2 -0.00 0.01 0.02 -0.04 2.09 2.08 1ajrA1 GLU 69 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1ajrA1 GLU 69 HG2 -0.02 -0.13 0.05 -0.04 2.34 2.19 1ajrA1 GLU 69 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1ajrA1 TYR 70 H -0.12 0.06 0.14 -0.55 8.29 7.81 1ajrA1 TYR 70 HA 0.03 0.04 0.35 -0.75 4.56 4.22 1ajrA1 TYR 70 HB2 0.02 -0.09 0.03 -0.04 3.06 2.98 1ajrA1 TYR 70 HB3 0.03 0.22 -0.10 -0.04 2.98 3.09 1ajrA1 TYR 70 HD2 0.03 -0.00 0.02 -0.04 7.15 7.16 1ajrA1 TYR 70 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 1ajrA1 LEU 71 H 0.16 0.13 0.13 -0.55 8.37 8.23 1ajrA1 LEU 71 HA 0.06 0.04 0.46 -0.75 4.35 4.16 1ajrA1 LEU 71 HB2 0.07 0.13 0.03 -0.04 1.64 1.83 1ajrA1 LEU 71 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1ajrA1 LEU 71 HG 0.03 0.04 -0.01 -0.04 1.64 1.66 1ajrA1 LEU 71 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.69 1ajrA1 LEU 71 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1ajrA1 PRO 72 HA 0.03 0.09 0.43 -0.51 4.44 4.48 1ajrA1 PRO 72 HB2 0.04 -0.07 -0.03 -0.04 2.28 2.18 1ajrA1 PRO 72 HB3 0.02 0.04 0.12 -0.04 2.02 2.17 1ajrA1 PRO 72 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1ajrA1 PRO 72 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1ajrA1 PRO 72 HD2 0.04 0.01 -0.04 -0.04 3.68 3.65 1ajrA1 PRO 72 HD3 0.04 0.16 0.18 -0.04 3.65 3.98 1ajrA1 ILE 73 H 0.02 0.12 0.19 -0.55 8.25 8.03 1ajrA1 ILE 73 HA 0.05 0.22 0.49 -0.75 4.18 4.18 1ajrA1 ILE 73 HB 0.00 -0.12 0.18 -0.04 1.89 1.91 1ajrA1 ILE 73 HG12 -0.04 0.28 0.16 -0.04 1.49 1.85 1ajrA1 ILE 73 HG13 -0.02 -0.10 0.16 -0.04 1.21 1.21 1ajrA1 ILE 73 HG23 -0.02 0.06 -0.02 -0.04 0.93 0.91 1ajrA1 ILE 73 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.87 1ajrA1 LEU 74 H 0.04 0.03 -0.13 -0.55 8.37 7.76 1ajrA1 LEU 74 HA 0.09 0.17 0.61 -0.75 4.35 4.46 1ajrA1 LEU 74 HB2 0.03 -0.01 0.03 -0.04 1.64 1.66 1ajrA1 LEU 74 HB3 0.04 0.03 0.19 -0.04 1.64 1.87 1ajrA1 LEU 74 HG 0.02 -0.06 0.02 -0.04 1.64 1.56 1ajrA1 LEU 74 HD13 -0.00 0.02 0.01 -0.04 0.93 0.91 1ajrA1 LEU 74 HD23 0.01 0.03 -0.08 -0.04 0.89 0.82 1ajrA1 GLY 75 H 0.07 0.32 -0.50 -0.55 8.43 7.77 1ajrA1 GLY 75 HA2 0.06 0.15 0.20 -0.51 4.01 3.91 1ajrA1 GLY 75 HA3 0.09 0.06 0.66 -0.51 4.01 4.30 1ajrA1 LEU 76 H 0.02 0.16 0.11 -0.55 8.37 8.11 1ajrA1 LEU 76 HA 0.03 0.07 0.51 -0.75 4.35 4.21 1ajrA1 LEU 76 HB2 -0.03 0.13 0.13 -0.04 1.64 1.82 1ajrA1 LEU 76 HB3 0.04 -0.06 0.15 -0.04 1.64 1.72 1ajrA1 LEU 76 HG 0.03 -0.26 -0.09 -0.04 1.64 1.28 1ajrA1 LEU 76 HD13 -0.01 0.04 0.04 -0.04 0.93 0.96 1ajrA1 LEU 76 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.73 1ajrA1 ALA 77 H 0.03 0.22 0.24 -0.55 8.40 8.34 1ajrA1 ALA 77 HA 0.02 0.13 0.35 -0.75 4.34 4.09 1ajrA1 ALA 77 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1ajrA1 GLU 78 H 0.01 0.12 -0.11 -0.55 8.60 8.07 1ajrA1 GLU 78 HA -0.02 0.12 0.34 -0.75 4.29 3.97 1ajrA1 GLU 78 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 1ajrA1 GLU 78 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.95 1ajrA1 GLU 78 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 1ajrA1 GLU 78 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1ajrA1 PHE 79 H 0.11 0.10 -0.37 -0.55 8.34 7.64 1ajrA1 PHE 79 HA -0.16 0.06 0.47 -0.75 4.62 4.24 1ajrA1 PHE 79 HB2 -0.17 0.07 0.05 -0.04 3.15 3.05 1ajrA1 PHE 79 HB3 -0.10 0.09 0.09 -0.04 3.06 3.09 1ajrA1 PHE 79 HD2 -0.24 0.03 -0.08 -0.04 7.28 6.95 1ajrA1 PHE 79 HE2 -0.55 0.04 -0.07 -0.04 7.38 6.76 1ajrA1 PHE 79 HZ -0.03 -0.05 -0.37 -0.04 7.32 6.82 1ajrA1 ARG 80 H 0.07 0.56 -0.13 -0.55 8.46 8.41 1ajrA1 ARG 80 HA -0.25 -0.03 0.30 -0.75 4.34 3.61 1ajrA1 ARG 80 HB2 0.00 0.11 0.05 -0.04 1.90 2.02 1ajrA1 ARG 80 HB3 -0.02 -0.03 -0.09 -0.04 1.80 1.63 1ajrA1 ARG 80 HG2 0.12 -0.10 -0.21 -0.04 1.67 1.44 1ajrA1 ARG 80 HG3 0.25 -0.07 -0.07 -0.04 1.67 1.73 1ajrA1 ARG 80 HD2 0.10 0.14 -0.37 -0.04 3.22 3.05 1ajrA1 ARG 80 HD3 0.07 -0.03 -0.57 -0.04 3.22 2.65 1ajrA1 THR 81 H -0.07 0.56 -0.19 -0.55 8.28 8.02 1ajrA1 THR 81 HA -0.06 0.04 0.36 -0.75 4.39 3.98 1ajrA1 THR 81 HB -0.05 0.02 0.09 -0.04 4.32 4.34 1ajrA1 THR 81 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 1ajrA1 CYS 82 H -0.14 0.52 -0.19 -0.55 8.50 8.14 1ajrA1 CYS 82 HA -0.07 0.03 0.31 -0.75 4.58 4.10 1ajrA1 CYS 82 HB2 -0.20 0.04 0.12 -0.04 2.97 2.89 1ajrA1 CYS 82 HB3 -0.10 -0.07 -0.12 -0.04 2.97 2.64 1ajrA1 ALA 83 H -0.44 0.73 -0.23 -0.55 8.40 7.91 1ajrA1 ALA 83 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 1ajrA1 ALA 83 HB3 -0.55 -0.01 -0.05 -0.04 1.41 0.77 1ajrA1 SER 84 H -0.13 0.59 -0.24 -0.55 8.46 8.14 1ajrA1 SER 84 HA -0.02 -0.01 0.33 -0.75 4.49 4.03 1ajrA1 SER 84 HB2 -0.05 0.13 0.00 -0.04 3.95 3.99 1ajrA1 SER 84 HB3 -0.03 -0.03 -0.13 -0.04 3.93 3.69 1ajrA1 ARG 85 H -0.04 0.56 -0.24 -0.55 8.46 8.18 1ajrA1 ARG 85 HA -0.01 0.05 0.27 -0.75 4.34 3.89 1ajrA1 ARG 85 HB2 -0.03 0.04 0.01 -0.04 1.90 1.88 1ajrA1 ARG 85 HB3 -0.02 0.13 0.06 -0.04 1.80 1.93 1ajrA1 ARG 85 HG2 -0.00 -0.02 -0.32 -0.04 1.67 1.29 1ajrA1 ARG 85 HG3 -0.01 -0.07 -0.22 -0.04 1.67 1.33 1ajrA1 ARG 85 HD2 -0.04 0.03 -0.08 -0.04 3.22 3.09 1ajrA1 ARG 85 HD3 -0.03 -0.08 -0.05 -0.04 3.22 3.01 1ajrA1 LEU 86 H 0.04 0.48 -0.38 -0.55 8.37 7.97 1ajrA1 LEU 86 HA 0.15 -0.03 0.35 -0.75 4.35 4.06 1ajrA1 LEU 86 HB2 0.21 0.07 0.05 -0.04 1.64 1.93 1ajrA1 LEU 86 HB3 0.19 0.15 0.08 -0.04 1.64 2.02 1ajrA1 LEU 86 HG 0.26 -0.03 -0.21 -0.04 1.64 1.62 1ajrA1 LEU 86 HD13 0.51 -0.02 -0.04 -0.04 0.93 1.34 1ajrA1 LEU 86 HD23 0.51 -0.01 -0.10 -0.04 0.89 1.25 1ajrA1 ALA 87 H 0.04 0.37 -0.23 -0.55 8.40 8.03 1ajrA1 ALA 87 HA 0.01 0.01 0.48 -0.75 4.34 4.09 1ajrA1 ALA 87 HB3 -0.03 -0.00 0.01 -0.04 1.41 1.34 1ajrA1 LEU 88 H -0.01 0.51 -0.15 -0.55 8.37 8.18 1ajrA1 LEU 88 HA -0.06 0.10 0.65 -0.75 4.35 4.29 1ajrA1 LEU 88 HB2 -0.02 0.07 -0.05 -0.04 1.64 1.61 1ajrA1 LEU 88 HB3 -0.03 -0.10 -0.00 -0.04 1.64 1.46 1ajrA1 LEU 88 HG -0.03 0.10 -0.05 -0.04 1.64 1.62 1ajrA1 LEU 88 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1ajrA1 LEU 88 HD23 -0.07 -0.00 -0.21 -0.04 0.89 0.57 1ajrA1 GLY 89 H 0.01 0.56 -0.21 -0.55 8.43 8.25 1ajrA1 GLY 89 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 1ajrA1 GLY 89 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 1ajrA1 ASP 90 H 0.01 0.13 0.11 -0.55 8.40 8.10 1ajrA1 ASP 90 HA -0.01 0.10 0.34 -0.75 4.63 4.30 1ajrA1 ASP 90 HB2 -0.01 0.02 -0.01 -0.04 2.71 2.67 1ajrA1 ASP 90 HB3 -0.02 0.04 0.07 -0.04 2.70 2.75 1ajrA1 ASP 91 H 0.00 0.01 -0.27 -0.55 8.40 7.60 1ajrA1 ASP 91 HA -0.00 0.18 0.57 -0.75 4.63 4.63 1ajrA1 ASP 91 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1ajrA1 ASP 91 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 1ajrA1 SER 92 H -0.01 0.46 -0.54 -0.55 8.46 7.82 1ajrA1 SER 92 HA -0.02 0.11 0.42 -0.75 4.49 4.25 1ajrA1 SER 92 HB2 -0.02 0.37 -0.07 -0.04 3.95 4.19 1ajrA1 SER 92 HB3 -0.02 -0.09 -0.04 -0.04 3.93 3.74 1ajrA1 PRO 93 HA -0.01 0.10 0.46 -0.51 4.44 4.48 1ajrA1 PRO 93 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.28 1ajrA1 PRO 93 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1ajrA1 PRO 93 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 1ajrA1 PRO 93 HG3 -0.02 0.11 0.07 -0.04 2.03 2.14 1ajrA1 PRO 93 HD2 -0.02 0.09 0.23 -0.04 3.68 3.93 1ajrA1 PRO 93 HD3 -0.01 0.21 0.23 -0.04 3.65 4.03 1ajrA1 ALA 94 H -0.01 0.19 -0.17 -0.55 8.40 7.85 1ajrA1 ALA 94 HA -0.00 0.14 0.28 -0.75 4.34 4.01 1ajrA1 ALA 94 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 1ajrA1 LEU 95 H -0.01 0.16 -0.50 -0.55 8.37 7.48 1ajrA1 LEU 95 HA -0.01 0.02 0.43 -0.75 4.35 4.04 1ajrA1 LEU 95 HB2 -0.01 0.22 -0.00 -0.04 1.64 1.80 1ajrA1 LEU 95 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1ajrA1 LEU 95 HG -0.02 -0.06 -0.14 -0.04 1.64 1.38 1ajrA1 LEU 95 HD13 -0.02 0.04 -0.11 -0.04 0.93 0.80 1ajrA1 LEU 95 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1ajrA1 GLN 96 H -0.01 0.38 -0.20 -0.55 8.47 8.10 1ajrA1 GLN 96 HA -0.01 0.03 0.39 -0.75 4.36 4.02 1ajrA1 GLN 96 HB2 -0.01 0.06 0.14 -0.04 2.15 2.31 1ajrA1 GLN 96 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.95 1ajrA1 GLN 96 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.31 1ajrA1 GLN 96 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 1ajrA1 GLN 96 HE21 -0.00 0.13 -0.32 -0.04 6.97 6.73 1ajrA1 GLN 96 HE22 -0.01 0.52 -0.64 -0.04 7.69 7.52 1ajrA1 GLU 97 H -0.01 0.62 -0.23 -0.55 8.60 8.43 1ajrA1 GLU 97 HA -0.00 0.09 0.52 -0.75 4.29 4.14 1ajrA1 GLU 97 HB2 -0.00 0.03 0.02 -0.04 2.09 2.09 1ajrA1 GLU 97 HB3 0.00 -0.04 0.12 -0.04 1.99 2.03 1ajrA1 GLU 97 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.27 1ajrA1 GLU 97 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1ajrA1 LYS 98 H -0.01 0.35 -0.88 -0.55 8.42 7.33 1ajrA1 LYS 98 HA -0.01 0.03 0.33 -0.75 4.32 3.93 1ajrA1 LYS 98 HB2 -0.00 0.07 -0.07 -0.04 1.87 1.83 1ajrA1 LYS 98 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.86 1ajrA1 LYS 98 HG2 -0.01 0.19 -0.17 -0.04 1.46 1.43 1ajrA1 LYS 98 HG3 -0.01 -0.09 -0.03 -0.04 1.46 1.30 1ajrA1 LYS 98 HD2 -0.01 0.18 0.10 -0.04 1.69 1.93 1ajrA1 LYS 98 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1ajrA1 LYS 98 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.91 1ajrA1 LYS 98 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 1ajrA1 ARG 99 H 0.00 0.65 -0.14 -0.55 8.46 8.42 1ajrA1 ARG 99 HA 0.01 0.17 0.89 -0.75 4.34 4.65 1ajrA1 ARG 99 HB2 0.02 -0.01 -0.08 -0.04 1.90 1.79 1ajrA1 ARG 99 HB3 0.01 -0.06 -0.38 -0.04 1.80 1.33 1ajrA1 ARG 99 HG2 0.00 0.01 -0.11 -0.04 1.67 1.53 1ajrA1 ARG 99 HG3 0.01 -0.07 -0.00 -0.04 1.67 1.56 1ajrA1 ARG 99 HD2 0.02 0.18 -0.17 -0.04 3.22 3.21 1ajrA1 ARG 99 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1ajrA1 VAL 100 H -0.00 0.21 -0.32 -0.55 8.24 7.58 1ajrA1 VAL 100 HA 0.00 0.40 0.99 -0.75 4.13 4.77 1ajrA1 VAL 100 HB -0.01 -0.04 -0.10 -0.04 2.12 1.94 1ajrA1 VAL 100 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.69 1ajrA1 VAL 100 HG23 -0.00 0.00 -0.38 -0.04 0.95 0.53 1ajrA1 GLY 101 H -0.02 0.61 0.35 -0.55 8.43 8.83 1ajrA1 GLY 101 HA2 -0.03 0.14 0.77 -0.51 4.01 4.38 1ajrA1 GLY 101 HA3 -0.04 0.02 0.26 -0.51 4.01 3.75 1ajrA1 GLY 102 H -0.03 0.26 0.16 -0.55 8.43 8.28 1ajrA1 GLY 102 HA2 -0.03 0.42 0.92 -0.51 4.01 4.80 1ajrA1 GLY 102 HA3 -0.03 -0.03 0.24 -0.51 4.01 3.68 1ajrA1 VAL 103 H 0.01 0.46 0.23 -0.55 8.24 8.39 1ajrA1 VAL 103 HA 0.06 0.26 0.95 -0.75 4.13 4.64 1ajrA1 VAL 103 HB 0.03 -0.10 0.13 -0.04 2.12 2.13 1ajrA1 VAL 103 HG13 0.11 0.05 -0.10 -0.04 0.97 0.99 1ajrA1 VAL 103 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 1ajrA1 GLN 104 H 0.15 0.67 0.23 -0.55 8.47 8.98 1ajrA1 GLN 104 HA 0.35 0.05 0.61 -0.75 4.36 4.61 1ajrA1 GLN 104 HB2 0.26 -0.10 0.17 -0.04 2.15 2.44 1ajrA1 GLN 104 HB3 0.12 0.10 0.10 -0.04 2.02 2.29 1ajrA1 GLN 104 HG2 -0.10 0.09 -0.14 -0.04 2.40 2.21 1ajrA1 GLN 104 HG3 -0.30 -0.00 0.16 -0.04 2.39 2.21 1ajrA1 GLN 104 HE21 -0.25 0.17 0.05 -0.04 6.97 6.90 1ajrA1 GLN 104 HE22 -0.31 0.05 0.04 -0.04 7.69 7.42 1ajrA1 SER 105 H 0.13 0.50 0.13 -0.55 8.46 8.67 1ajrA1 SER 105 HA 0.15 0.24 0.63 -0.75 4.49 4.75 1ajrA1 SER 105 HB2 0.39 -0.07 -0.33 -0.04 3.95 3.89 1ajrA1 SER 105 HB3 0.31 0.16 -0.44 -0.04 3.93 3.92 1ajrA1 LEU 106 H -0.69 0.18 -0.00 -0.55 8.37 7.30 1ajrA1 LEU 106 HA -0.36 0.33 0.67 -0.75 4.35 4.24 1ajrA1 LEU 106 HB2 -1.04 -0.01 0.17 -0.04 1.64 0.72 1ajrA1 LEU 106 HB3 -0.35 -0.03 0.14 -0.04 1.64 1.36 1ajrA1 LEU 106 HG -0.75 0.06 0.02 -0.04 1.64 0.93 1ajrA1 LEU 106 HD13 -0.33 0.04 0.06 -0.04 0.93 0.66 1ajrA1 LEU 106 HD23 -1.79 0.03 -0.12 -0.04 0.89 -1.03 1ajrA1 GLY 107 H -0.11 0.44 -0.38 -0.55 8.43 7.83 1ajrA1 GLY 107 HA2 -0.02 0.09 -0.20 -0.51 4.01 3.37 1ajrA1 GLY 107 HA3 -0.02 0.06 0.31 -0.51 4.01 3.84 1ajrA1 GLY 108 H -0.06 0.10 0.12 -0.55 8.43 8.05 1ajrA1 GLY 108 HA2 0.00 0.17 0.20 -0.51 4.01 3.87 1ajrA1 GLY 108 HA3 -0.11 0.04 0.16 -0.51 4.01 3.59 1ajrA1 THR 109 H 0.06 0.07 -0.15 -0.55 8.28 7.71 1ajrA1 THR 109 HA 0.27 0.06 0.35 -0.75 4.39 4.32 1ajrA1 THR 109 HB 0.15 0.10 0.05 -0.04 4.32 4.58 1ajrA1 THR 109 HG23 0.20 0.03 -0.11 -0.04 1.22 1.29 1ajrA1 GLY 110 H 0.08 0.51 -0.28 -0.55 8.43 8.20 1ajrA1 GLY 110 HA2 0.32 0.09 0.38 -0.51 4.01 4.30 1ajrA1 GLY 110 HA3 0.12 -0.07 0.19 -0.51 4.01 3.75 1ajrA1 ALA 111 H 0.14 0.36 -0.48 -0.55 8.40 7.88 1ajrA1 ALA 111 HA 0.21 0.07 0.34 -0.75 4.34 4.21 1ajrA1 ALA 111 HB3 0.15 0.00 -0.09 -0.04 1.41 1.42 1ajrA1 LEU 112 H 0.17 0.50 -0.19 -0.55 8.37 8.30 1ajrA1 LEU 112 HA 0.24 0.02 0.36 -0.75 4.35 4.21 1ajrA1 LEU 112 HB2 0.16 0.11 0.12 -0.04 1.64 1.99 1ajrA1 LEU 112 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.52 1ajrA1 LEU 112 HG 0.11 -0.01 -0.00 -0.04 1.64 1.70 1ajrA1 LEU 112 HD13 0.36 -0.04 -0.11 -0.04 0.93 1.10 1ajrA1 LEU 112 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.61 1ajrA1 ARG 113 H 0.16 0.50 -0.24 -0.55 8.46 8.33 1ajrA1 ARG 113 HA 0.00 0.05 0.39 -0.75 4.34 4.03 1ajrA1 ARG 113 HB2 0.12 -0.02 0.06 -0.04 1.90 2.02 1ajrA1 ARG 113 HB3 0.21 0.04 0.12 -0.04 1.80 2.13 1ajrA1 ARG 113 HG2 0.11 -0.01 -0.06 -0.04 1.67 1.66 1ajrA1 ARG 113 HG3 0.06 0.02 -0.28 -0.04 1.67 1.43 1ajrA1 ARG 113 HD2 0.01 -0.02 0.07 -0.04 3.22 3.23 1ajrA1 ARG 113 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 1ajrA1 ILE 114 H 0.20 0.54 -0.13 -0.55 8.25 8.32 1ajrA1 ILE 114 HA 0.05 0.06 0.41 -0.75 4.18 3.95 1ajrA1 ILE 114 HB 0.14 0.02 0.07 -0.04 1.89 2.08 1ajrA1 ILE 114 HG12 0.29 0.26 0.07 -0.04 1.49 2.07 1ajrA1 ILE 114 HG13 0.13 -0.03 -0.06 -0.04 1.21 1.21 1ajrA1 ILE 114 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1ajrA1 ILE 114 HD13 -0.45 -0.01 -0.12 -0.04 0.88 0.25 1ajrA1 GLY 115 H 0.25 0.46 -0.27 -0.55 8.43 8.33 1ajrA1 GLY 115 HA2 0.15 -0.00 0.38 -0.51 4.01 4.03 1ajrA1 GLY 115 HA3 0.47 0.04 0.25 -0.51 4.01 4.26 1ajrA1 ALA 116 H 0.28 0.62 -0.12 -0.55 8.40 8.64 1ajrA1 ALA 116 HA 0.54 0.00 0.36 -0.75 4.34 4.49 1ajrA1 ALA 116 HB3 -0.28 0.02 0.03 -0.04 1.41 1.14 1ajrA1 GLU 117 H 0.16 0.53 -0.17 -0.55 8.60 8.58 1ajrA1 GLU 117 HA 0.04 0.11 0.44 -0.75 4.29 4.13 1ajrA1 GLU 117 HB2 0.10 0.05 0.13 -0.04 2.09 2.32 1ajrA1 GLU 117 HB3 0.03 -0.04 -0.00 -0.04 1.99 1.94 1ajrA1 GLU 117 HG2 0.04 0.10 0.08 -0.04 2.34 2.52 1ajrA1 GLU 117 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.17 1ajrA1 PHE 118 H 0.36 0.51 -0.23 -0.55 8.34 8.42 1ajrA1 PHE 118 HA 0.27 0.01 0.42 -0.75 4.62 4.57 1ajrA1 PHE 118 HB2 0.19 -0.02 0.05 -0.04 3.15 3.34 1ajrA1 PHE 118 HB3 0.31 0.11 0.14 -0.04 3.06 3.58 1ajrA1 PHE 118 HD2 0.33 0.03 -0.18 -0.04 7.28 7.42 1ajrA1 PHE 118 HE2 0.08 0.00 -0.07 -0.04 7.38 7.35 1ajrA1 PHE 118 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.30 1ajrA1 LEU 119 H 0.51 0.57 -0.08 -0.55 8.37 8.82 1ajrA1 LEU 119 HA 0.23 -0.07 0.45 -0.75 4.35 4.20 1ajrA1 LEU 119 HB2 0.52 0.10 0.09 -0.04 1.64 2.32 1ajrA1 LEU 119 HB3 0.25 0.02 -0.01 -0.04 1.64 1.86 1ajrA1 LEU 119 HG 0.44 0.16 0.05 -0.04 1.64 2.25 1ajrA1 LEU 119 HD13 0.17 -0.03 -0.12 -0.04 0.93 0.91 1ajrA1 LEU 119 HD23 -0.77 -0.02 -0.06 -0.04 0.89 0.00 1ajrA1 ALA 120 H 0.16 0.53 -0.23 -0.55 8.40 8.31 1ajrA1 ALA 120 HA -0.29 0.13 0.37 -0.75 4.34 3.79 1ajrA1 ALA 120 HB3 -0.46 -0.01 0.03 -0.04 1.41 0.93 1ajrA1 ARG 121 H -0.22 0.31 -0.51 -0.55 8.46 7.49 1ajrA1 ARG 121 HA -0.49 0.09 1.08 -0.75 4.34 4.26 1ajrA1 ARG 121 HB2 -0.58 0.14 0.17 -0.04 1.90 1.58 1ajrA1 ARG 121 HB3 -1.64 -0.11 -0.05 -0.04 1.80 -0.04 1ajrA1 ARG 121 HG2 -0.48 -0.09 0.03 -0.04 1.67 1.09 1ajrA1 ARG 121 HG3 -0.33 0.04 -0.12 -0.04 1.67 1.22 1ajrA1 ARG 121 HD2 -0.11 0.06 -0.05 -0.04 3.22 3.07 1ajrA1 ARG 121 HD3 -0.13 -0.10 -0.03 -0.04 3.22 2.92 1ajrA1 TRP 122 H -0.29 0.53 0.19 -0.55 7.97 7.86 1ajrA1 TRP 122 HA -0.16 0.17 1.04 -0.75 4.62 4.92 1ajrA1 TRP 122 HB2 -1.09 0.04 0.00 -0.04 3.23 2.15 1ajrA1 TRP 122 HB3 -0.24 -0.09 0.12 -0.04 3.23 2.98 1ajrA1 TRP 122 HD1 -0.92 0.02 0.02 -0.04 7.22 6.30 1ajrA1 TRP 122 HE1 -0.06 -0.00 -0.03 -0.04 10.20 10.07 1ajrA1 TRP 122 HE3 -0.09 0.01 0.06 -0.04 7.59 7.52 1ajrA1 TRP 122 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.34 1ajrA1 TRP 122 HZ3 -0.04 -0.04 0.00 -0.04 7.13 7.00 1ajrA1 TRP 122 HH2 -0.03 -0.04 -0.01 -0.04 7.19 7.08 1ajrA1 TYR 123 H 0.09 0.44 0.13 -0.55 8.29 8.39 1ajrA1 TYR 123 HA 0.03 0.00 0.97 -0.75 4.56 4.80 1ajrA1 TYR 123 HB2 0.00 -0.10 0.02 -0.04 3.06 2.94 1ajrA1 TYR 123 HB3 0.03 0.19 0.21 -0.04 2.98 3.37 1ajrA1 TYR 123 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.03 1ajrA1 TYR 123 HE2 0.12 0.09 -0.00 -0.04 6.85 7.02 1ajrA1 ASN 124 H -0.57 0.08 0.17 -0.55 8.53 7.66 1ajrA1 ASN 124 HA -0.56 -0.05 0.32 -0.75 4.76 3.72 1ajrA1 ASN 124 HB2 -1.13 -0.00 -0.10 -0.04 2.88 1.61 1ajrA1 ASN 124 HB3 -0.24 0.20 0.03 -0.04 2.79 2.73 1ajrA1 ASN 124 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1ajrA1 ASN 124 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 1ajrA1 GLY 125 H -0.16 0.03 -0.20 -0.55 8.43 7.55 1ajrA1 GLY 125 HA2 -0.08 -0.06 0.20 -0.51 4.01 3.57 1ajrA1 GLY 125 HA3 -0.10 0.18 0.64 -0.51 4.01 4.22 1ajrA1 THR 126 H -0.07 0.12 0.06 -0.55 8.28 7.83 1ajrA1 THR 126 HA -0.21 0.40 0.84 -0.75 4.39 4.66 1ajrA1 THR 126 HB -0.27 0.06 0.11 -0.04 4.32 4.18 1ajrA1 THR 126 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.20 1ajrA1 ASN 127 H -0.37 0.54 0.17 -0.55 8.53 8.33 1ajrA1 ASN 127 HA -0.26 0.35 0.47 -0.75 4.76 4.56 1ajrA1 ASN 127 HB2 -0.17 0.04 -0.06 -0.04 2.88 2.65 1ajrA1 ASN 127 HB3 -0.17 -0.03 0.21 -0.04 2.79 2.75 1ajrA1 ASN 127 HD21 -0.25 -0.04 -0.00 -0.04 7.03 6.70 1ajrA1 ASN 127 HD22 -0.18 -0.02 -0.06 -0.04 7.74 7.44 1ajrA1 ASN 128 H -0.12 0.21 -0.45 -0.55 8.53 7.61 1ajrA1 ASN 128 HA -0.05 0.04 0.73 -0.75 4.76 4.72 1ajrA1 ASN 128 HB2 -0.06 -0.02 -0.22 -0.04 2.88 2.54 1ajrA1 ASN 128 HB3 -0.00 0.24 -0.03 -0.04 2.79 2.96 1ajrA1 ASN 128 HD21 0.00 -0.12 -0.01 -0.04 7.03 6.86 1ajrA1 ASN 128 HD22 -0.06 0.77 0.17 -0.04 7.74 8.58 1ajrA1 LYS 129 H -0.06 0.22 0.13 -0.55 8.42 8.17 1ajrA1 LYS 129 HA -0.23 0.22 0.55 -0.75 4.32 4.11 1ajrA1 LYS 129 HB2 -0.05 -0.07 0.04 -0.04 1.87 1.74 1ajrA1 LYS 129 HB3 -0.14 0.20 0.05 -0.04 1.79 1.85 1ajrA1 LYS 129 HG2 -0.13 0.04 -0.02 -0.04 1.46 1.32 1ajrA1 LYS 129 HG3 -0.12 -0.00 0.02 -0.04 1.46 1.31 1ajrA1 LYS 129 HD2 -0.34 -0.00 -0.11 -0.04 1.69 1.19 1ajrA1 LYS 129 HD3 -0.29 0.08 -0.32 -0.04 1.68 1.11 1ajrA1 LYS 129 HE2 -0.16 -0.06 -0.01 -0.04 2.99 2.72 1ajrA1 LYS 129 HE3 -0.18 0.00 -0.00 -0.04 2.99 2.77 1ajrA1 ASP 130 H 0.05 0.06 -0.21 -0.55 8.40 7.76 1ajrA1 ASP 130 HA 0.10 0.09 0.67 -0.75 4.63 4.73 1ajrA1 ASP 130 HB2 0.05 0.03 -0.01 -0.04 2.71 2.75 1ajrA1 ASP 130 HB3 0.06 0.01 0.06 -0.04 2.70 2.78 1ajrA1 THR 131 H 0.23 0.15 -0.29 -0.55 8.28 7.82 1ajrA1 THR 131 HA 0.17 0.08 0.44 -0.75 4.39 4.32 1ajrA1 THR 131 HB 0.36 -0.04 -0.03 -0.04 4.32 4.57 1ajrA1 THR 131 HG23 0.34 0.02 -0.11 -0.04 1.22 1.42 1ajrA1 PRO 132 HA -0.01 0.28 0.54 -0.51 4.44 4.74 1ajrA1 PRO 132 HB2 0.24 -0.05 -0.01 -0.04 2.28 2.43 1ajrA1 PRO 132 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.92 1ajrA1 PRO 132 HG2 0.19 0.02 0.10 -0.04 2.03 2.30 1ajrA1 PRO 132 HG3 0.09 0.05 0.11 -0.04 2.03 2.24 1ajrA1 PRO 132 HD2 0.21 0.09 0.16 -0.04 3.68 4.10 1ajrA1 PRO 132 HD3 0.15 0.14 0.28 -0.04 3.65 4.18 1ajrA1 VAL 133 H -0.17 0.59 0.42 -0.55 8.24 8.52 1ajrA1 VAL 133 HA -0.23 0.23 0.98 -0.75 4.13 4.35 1ajrA1 VAL 133 HB -0.31 -0.06 0.10 -0.04 2.12 1.80 1ajrA1 VAL 133 HG13 -0.85 -0.04 -0.18 -0.04 0.97 -0.13 1ajrA1 VAL 133 HG23 -0.74 0.05 -0.11 -0.04 0.95 0.11 1ajrA1 TYR 134 H -0.22 0.90 0.35 -0.55 8.29 8.76 1ajrA1 TYR 134 HA -0.25 0.33 0.97 -0.75 4.56 4.85 1ajrA1 TYR 134 HB2 -1.61 0.04 0.03 -0.04 3.06 1.47 1ajrA1 TYR 134 HB3 -0.32 -0.07 -0.24 -0.04 2.98 2.31 1ajrA1 TYR 134 HD2 -0.16 0.02 -0.42 -0.04 7.15 6.55 1ajrA1 TYR 134 HE2 0.10 0.03 -0.11 -0.04 6.85 6.83 1ajrA1 VAL 135 H -0.15 0.72 0.39 -0.55 8.24 8.65 1ajrA1 VAL 135 HA -0.11 0.15 0.88 -0.75 4.13 4.29 1ajrA1 VAL 135 HB -0.04 -0.09 0.06 -0.04 2.12 2.01 1ajrA1 VAL 135 HG13 -0.22 -0.01 -0.24 -0.04 0.97 0.46 1ajrA1 VAL 135 HG23 -0.11 0.06 -0.09 -0.04 0.95 0.78 1ajrA1 SER 136 H -0.27 0.10 0.13 -0.55 8.46 7.88 1ajrA1 SER 136 HA -1.57 0.15 0.47 -0.75 4.49 2.79 1ajrA1 SER 136 HB2 -0.61 -0.03 -0.01 -0.04 3.95 3.26 1ajrA1 SER 136 HB3 -0.55 0.01 0.09 -0.04 3.93 3.43 1ajrA1 SER 137 H -0.24 0.30 0.14 -0.55 8.46 8.10 1ajrA1 SER 137 HA -0.05 0.09 0.80 -0.75 4.49 4.57 1ajrA1 SER 137 HB2 -0.05 0.11 -0.06 -0.04 3.95 3.90 1ajrA1 SER 137 HB3 0.04 -0.18 0.24 -0.04 3.93 4.00 1ajrA1 PRO 138 HA -0.01 0.15 0.39 -0.51 4.44 4.46 1ajrA1 PRO 138 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1ajrA1 PRO 138 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 1ajrA1 PRO 138 HG2 -0.29 -0.03 -0.18 -0.04 2.03 1.49 1ajrA1 PRO 138 HG3 -0.38 0.05 -0.02 -0.04 2.03 1.64 1ajrA1 PRO 138 HD2 -0.02 0.01 0.21 -0.04 3.68 3.84 1ajrA1 PRO 138 HD3 0.10 0.12 0.26 -0.04 3.65 4.09 1ajrA1 THR 139 H -0.02 0.20 0.15 -0.55 8.28 8.07 1ajrA1 THR 139 HA -0.05 0.25 0.77 -0.75 4.39 4.60 1ajrA1 THR 139 HB 0.05 0.20 -0.20 -0.04 4.32 4.33 1ajrA1 THR 139 HG23 0.09 0.02 -0.21 -0.04 1.22 1.09 1ajrA1 TRP 140 H 0.25 0.21 0.16 -0.55 7.97 8.04 1ajrA1 TRP 140 HA -0.16 -0.00 0.45 -0.75 4.62 4.16 1ajrA1 TRP 140 HB2 -0.13 0.08 0.12 -0.04 3.23 3.26 1ajrA1 TRP 140 HB3 -0.63 0.02 0.18 -0.04 3.23 2.75 1ajrA1 TRP 140 HD1 -0.12 0.05 0.02 -0.04 7.22 7.13 1ajrA1 TRP 140 HE1 -0.03 0.06 -0.00 -0.04 10.20 10.19 1ajrA1 TRP 140 HE3 -0.92 0.04 -0.09 -0.04 7.59 6.57 1ajrA1 TRP 140 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1ajrA1 TRP 140 HZ3 0.01 0.11 -0.18 -0.04 7.13 7.03 1ajrA1 TRP 140 HH2 0.00 0.01 -0.07 -0.04 7.19 7.08 1ajrA1 GLU 141 H -0.31 0.18 0.24 -0.55 8.60 8.17 1ajrA1 GLU 141 HA -0.19 0.11 0.37 -0.75 4.29 3.83 1ajrA1 GLU 141 HB2 -0.24 0.05 0.04 -0.04 2.09 1.89 1ajrA1 GLU 141 HB3 -0.18 0.07 0.17 -0.04 1.99 2.01 1ajrA1 GLU 141 HG2 -0.60 -0.05 0.03 -0.04 2.34 1.68 1ajrA1 GLU 141 HG3 -0.24 0.02 0.04 -0.04 2.34 2.13 1ajrA1 ASN 142 H -1.62 0.05 -0.34 -0.55 8.53 6.07 1ajrA1 ASN 142 HA -0.41 0.10 0.41 -0.75 4.76 4.11 1ajrA1 ASN 142 HB2 -1.30 -0.04 0.04 -0.04 2.88 1.54 1ajrA1 ASN 142 HB3 -1.93 0.01 -0.06 -0.04 2.79 0.77 1ajrA1 ASN 142 HD21 0.02 0.07 -0.03 -0.04 7.03 7.05 1ajrA1 ASN 142 HD22 0.07 -0.06 -0.02 -0.04 7.74 7.68 1ajrA1 HIS 143 H -0.26 0.68 -0.42 -0.55 8.41 7.87 1ajrA1 HIS 143 HA 0.21 0.03 0.41 -0.75 4.63 4.53 1ajrA1 HIS 143 HB2 0.06 0.12 0.07 -0.04 3.26 3.47 1ajrA1 HIS 143 HB3 0.08 0.05 -0.09 -0.04 3.20 3.21 1ajrA1 HIS 143 HD2 0.41 0.01 -0.07 -0.04 6.97 7.28 1ajrA1 HIS 143 HE1 -0.46 -0.03 -0.01 -0.04 7.75 7.21 1ajrA1 ASN 144 H 0.04 0.22 -0.11 -0.55 8.53 8.14 1ajrA1 ASN 144 HA 0.10 0.11 0.35 -0.75 4.76 4.57 1ajrA1 ASN 144 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 1ajrA1 ASN 144 HB3 0.02 0.07 -0.02 -0.04 2.79 2.82 1ajrA1 ASN 144 HD21 -0.03 0.01 -0.08 -0.04 7.03 6.89 1ajrA1 ASN 144 HD22 -0.02 0.07 -0.05 -0.04 7.74 7.69 1ajrA1 GLY 145 H -0.02 0.14 -0.21 -0.55 8.43 7.80 1ajrA1 GLY 145 HA2 0.02 0.08 0.32 -0.51 4.01 3.92 1ajrA1 GLY 145 HA3 -0.03 0.02 0.23 -0.51 4.01 3.73 1ajrA1 VAL 146 H 0.05 0.45 -0.24 -0.55 8.24 7.95 1ajrA1 VAL 146 HA 0.00 0.05 0.43 -0.75 4.13 3.86 1ajrA1 VAL 146 HB 0.04 0.10 0.11 -0.04 2.12 2.33 1ajrA1 VAL 146 HG13 -0.25 -0.02 -0.28 -0.04 0.97 0.37 1ajrA1 VAL 146 HG23 0.07 -0.01 0.01 -0.04 0.95 0.98 1ajrA1 PHE 147 H 0.26 0.40 -0.16 -0.55 8.34 8.29 1ajrA1 PHE 147 HA 0.23 0.04 0.42 -0.75 4.62 4.56 1ajrA1 PHE 147 HB2 0.03 0.08 0.08 -0.04 3.15 3.30 1ajrA1 PHE 147 HB3 0.09 0.03 -0.03 -0.04 3.06 3.10 1ajrA1 PHE 147 HD2 -0.03 0.23 0.03 -0.04 7.28 7.46 1ajrA1 PHE 147 HE2 -0.06 -0.04 -0.06 -0.04 7.38 7.18 1ajrA1 PHE 147 HZ -0.76 -0.04 -0.08 -0.04 7.32 6.40 1ajrA1 THR 148 H 0.17 0.56 -0.13 -0.55 8.28 8.33 1ajrA1 THR 148 HA 0.15 0.26 0.44 -0.75 4.39 4.48 1ajrA1 THR 148 HB 0.07 -0.03 0.11 -0.04 4.32 4.42 1ajrA1 THR 148 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 1ajrA1 THR 149 H 0.06 0.49 -0.17 -0.55 8.28 8.11 1ajrA1 THR 149 HA 0.02 0.04 0.38 -0.75 4.39 4.07 1ajrA1 THR 149 HB 0.02 0.03 0.05 -0.04 4.32 4.38 1ajrA1 THR 149 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1ajrA1 ALA 150 H 0.06 0.29 -0.40 -0.55 8.40 7.81 1ajrA1 ALA 150 HA -0.02 0.03 0.43 -0.75 4.34 4.02 1ajrA1 ALA 150 HB3 0.08 0.01 -0.06 -0.04 1.41 1.39 1ajrA1 GLY 151 H 0.02 0.34 -0.64 -0.55 8.43 7.60 1ajrA1 GLY 151 HA2 -0.06 0.01 0.22 -0.51 4.01 3.68 1ajrA1 GLY 151 HA3 -0.18 0.12 0.76 -0.51 4.01 4.20 1ajrA1 PHE 152 H 0.08 0.24 -0.03 -0.55 8.34 8.07 1ajrA1 PHE 152 HA 0.05 0.16 0.52 -0.75 4.62 4.60 1ajrA1 PHE 152 HB2 0.15 -0.01 -0.04 -0.04 3.15 3.21 1ajrA1 PHE 152 HB3 0.08 -0.03 -0.13 -0.04 3.06 2.95 1ajrA1 PHE 152 HD2 0.19 0.08 -0.03 -0.04 7.28 7.49 1ajrA1 PHE 152 HE2 0.20 0.04 -0.03 -0.04 7.38 7.55 1ajrA1 PHE 152 HZ 0.17 -0.09 -0.32 -0.04 7.32 7.05 1ajrA1 LYS 153 H 0.15 0.57 0.33 -0.55 8.42 8.91 1ajrA1 LYS 153 HA 0.06 0.11 0.59 -0.75 4.32 4.33 1ajrA1 LYS 153 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1ajrA1 LYS 153 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 1ajrA1 LYS 153 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1ajrA1 LYS 153 HG3 0.01 0.21 0.09 -0.04 1.46 1.74 1ajrA1 LYS 153 HD2 0.01 -0.04 -0.11 -0.04 1.69 1.51 1ajrA1 LYS 153 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.58 1ajrA1 LYS 153 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1ajrA1 LYS 153 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 1ajrA1 ASP 154 H 0.13 0.23 -0.11 -0.55 8.40 8.10 1ajrA1 ASP 154 HA -0.00 0.12 0.82 -0.75 4.63 4.81 1ajrA1 ASP 154 HB2 0.04 -0.01 -0.12 -0.04 2.71 2.57 1ajrA1 ASP 154 HB3 0.05 0.10 0.03 -0.04 2.70 2.84 1ajrA1 ILE 155 H -0.03 0.24 0.01 -0.55 8.25 7.93 1ajrA1 ILE 155 HA -0.16 0.24 0.91 -0.75 4.18 4.41 1ajrA1 ILE 155 HB -0.03 -0.05 0.08 -0.04 1.89 1.84 1ajrA1 ILE 155 HG12 0.05 -0.01 -0.37 -0.04 1.49 1.12 1ajrA1 ILE 155 HG13 0.06 -0.02 -0.11 -0.04 1.21 1.11 1ajrA1 ILE 155 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 1ajrA1 ILE 155 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 1ajrA1 ARG 156 H -0.37 0.94 0.40 -0.55 8.46 8.88 1ajrA1 ARG 156 HA -0.20 0.11 0.83 -0.75 4.34 4.32 1ajrA1 ARG 156 HB2 -1.46 0.02 -0.09 -0.04 1.90 0.32 1ajrA1 ARG 156 HB3 -0.50 0.01 0.06 -0.04 1.80 1.33 1ajrA1 ARG 156 HG2 -0.22 0.00 -0.18 -0.04 1.67 1.23 1ajrA1 ARG 156 HG3 -0.35 -0.01 -0.38 -0.04 1.67 0.89 1ajrA1 ARG 156 HD2 -0.71 0.03 -0.10 -0.04 3.22 2.40 1ajrA1 ARG 156 HD3 -0.25 0.00 -0.05 -0.04 3.22 2.88 1ajrA1 SER 157 H -0.10 0.17 0.18 -0.55 8.46 8.16 1ajrA1 SER 157 HA -0.13 0.41 0.93 -0.75 4.49 4.95 1ajrA1 SER 157 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1ajrA1 SER 157 HB3 -0.05 -0.02 -0.13 -0.04 3.93 3.69 1ajrA1 TYR 158 H -0.30 0.52 0.20 -0.55 8.29 8.16 1ajrA1 TYR 158 HA 0.20 0.19 0.85 -0.75 4.56 5.05 1ajrA1 TYR 158 HB2 0.17 0.04 0.02 -0.04 3.06 3.25 1ajrA1 TYR 158 HB3 0.38 0.08 -0.10 -0.04 2.98 3.30 1ajrA1 TYR 158 HD2 -0.33 0.14 -0.34 -0.04 7.15 6.58 1ajrA1 TYR 158 HE2 -0.31 0.06 -0.18 -0.04 6.85 6.37 1ajrA1 ARG 159 H 0.23 0.18 0.02 -0.55 8.46 8.34 1ajrA1 ARG 159 HA 0.09 0.05 0.44 -0.75 4.34 4.17 1ajrA1 ARG 159 HB2 0.15 0.00 -0.19 -0.04 1.90 1.81 1ajrA1 ARG 159 HB3 0.08 -0.04 -0.08 -0.04 1.80 1.73 1ajrA1 ARG 159 HG2 0.06 -0.02 0.01 -0.04 1.67 1.67 1ajrA1 ARG 159 HG3 0.08 0.04 0.00 -0.04 1.67 1.75 1ajrA1 ARG 159 HD2 0.09 0.06 -0.01 -0.04 3.22 3.31 1ajrA1 ARG 159 HD3 0.14 0.05 0.01 -0.04 3.22 3.37 1ajrA1 TYR 160 H 0.12 0.19 0.22 -0.55 8.29 8.26 1ajrA1 TYR 160 HA -0.04 0.07 0.67 -0.75 4.56 4.50 1ajrA1 TYR 160 HB2 -0.23 0.05 -0.23 -0.04 3.06 2.62 1ajrA1 TYR 160 HB3 -0.12 0.19 0.07 -0.04 2.98 3.08 1ajrA1 TYR 160 HD2 -0.33 0.06 -0.10 -0.04 7.15 6.74 1ajrA1 TYR 160 HE2 -0.32 0.01 -0.03 -0.04 6.85 6.46 1ajrA1 TRP 161 H 0.32 0.57 0.36 -0.55 7.97 8.67 1ajrA1 TRP 161 HA -0.11 0.15 0.65 -0.75 4.62 4.55 1ajrA1 TRP 161 HB2 -0.02 -0.02 0.10 -0.04 3.23 3.24 1ajrA1 TRP 161 HB3 0.05 0.07 0.23 -0.04 3.23 3.53 1ajrA1 TRP 161 HD1 0.16 -0.05 -0.19 -0.04 7.22 7.10 1ajrA1 TRP 161 HE1 0.14 0.03 -0.12 -0.04 10.20 10.21 1ajrA1 TRP 161 HE3 -0.05 -0.07 -0.16 -0.04 7.59 7.26 1ajrA1 TRP 161 HZ2 0.04 0.07 -0.09 -0.04 7.44 7.42 1ajrA1 TRP 161 HZ3 0.05 0.01 -0.25 -0.04 7.13 6.91 1ajrA1 TRP 161 HH2 0.08 0.19 -0.13 -0.04 7.19 7.28 1ajrA1 ASP 162 H -0.89 0.84 0.30 -0.55 8.40 8.10 1ajrA1 ASP 162 HA -0.30 0.10 0.74 -0.75 4.63 4.42 1ajrA1 ASP 162 HB2 -0.31 0.01 -0.13 -0.04 2.71 2.25 1ajrA1 ASP 162 HB3 -0.51 -0.05 0.03 -0.04 2.70 2.13 1ajrA1 THR 163 H -0.20 0.23 0.10 -0.55 8.28 7.86 1ajrA1 THR 163 HA -0.00 0.13 0.36 -0.75 4.39 4.13 1ajrA1 THR 163 HB 0.12 0.11 0.04 -0.04 4.32 4.54 1ajrA1 THR 163 HG23 0.28 0.02 0.03 -0.04 1.22 1.50 1ajrA1 GLU 164 H -0.17 0.01 -0.11 -0.55 8.60 7.78 1ajrA1 GLU 164 HA -0.12 0.16 0.38 -0.75 4.29 3.96 1ajrA1 GLU 164 HB2 -0.14 -0.14 0.09 -0.04 2.09 1.85 1ajrA1 GLU 164 HB3 -0.12 0.08 -0.05 -0.04 1.99 1.86 1ajrA1 GLU 164 HG2 -0.08 -0.07 0.06 -0.04 2.34 2.21 1ajrA1 GLU 164 HG3 -0.07 0.03 0.02 -0.04 2.34 2.28 1ajrA1 LYS 165 H -0.27 -0.05 -0.15 -0.55 8.42 7.40 1ajrA1 LYS 165 HA -0.20 0.14 0.45 -0.75 4.32 3.96 1ajrA1 LYS 165 HB2 -0.31 -0.05 -0.16 -0.04 1.87 1.32 1ajrA1 LYS 165 HB3 -0.20 0.04 0.01 -0.04 1.79 1.60 1ajrA1 LYS 165 HG2 -0.19 -0.11 -0.00 -0.04 1.46 1.12 1ajrA1 LYS 165 HG3 -0.16 -0.01 -0.04 -0.04 1.46 1.21 1ajrA1 LYS 165 HD2 -0.12 0.04 -0.02 -0.04 1.69 1.54 1ajrA1 LYS 165 HD3 -0.14 0.04 -0.13 -0.04 1.68 1.41 1ajrA1 LYS 165 HE2 -0.10 0.00 -0.05 -0.04 2.99 2.81 1ajrA1 LYS 165 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1ajrA1 ARG 166 H -0.54 0.21 -0.61 -0.55 8.46 6.97 1ajrA1 ARG 166 HA -0.90 0.02 0.27 -0.75 4.34 2.98 1ajrA1 ARG 166 HB2 -0.37 0.08 -0.26 -0.04 1.90 1.31 1ajrA1 ARG 166 HB3 -0.43 -0.08 0.22 -0.04 1.80 1.46 1ajrA1 ARG 166 HG2 -0.35 0.01 -0.01 -0.04 1.67 1.28 1ajrA1 ARG 166 HG3 -0.10 0.11 0.06 -0.04 1.67 1.70 1ajrA1 ARG 166 HD2 -0.25 0.15 0.01 -0.04 3.22 3.09 1ajrA1 ARG 166 HD3 -0.40 -0.08 -0.03 -0.04 3.22 2.66 1ajrA1 GLY 167 H -1.01 0.22 -0.02 -0.55 8.43 7.08 1ajrA1 GLY 167 HA2 -0.16 0.14 0.45 -0.51 4.01 3.93 1ajrA1 GLY 167 HA3 -0.25 0.06 0.22 -0.51 4.01 3.53 1ajrA1 LEU 168 H -0.18 0.16 0.08 -0.55 8.37 7.89 1ajrA1 LEU 168 HA -0.36 0.37 0.63 -0.75 4.35 4.23 1ajrA1 LEU 168 HB2 -0.30 0.05 -0.09 -0.04 1.64 1.26 1ajrA1 LEU 168 HB3 -0.19 -0.03 0.08 -0.04 1.64 1.46 1ajrA1 LEU 168 HG -0.19 -0.11 -0.42 -0.04 1.64 0.87 1ajrA1 LEU 168 HD13 -0.81 0.08 -0.08 -0.04 0.93 0.08 1ajrA1 LEU 168 HD23 -0.17 -0.00 -0.11 -0.04 0.89 0.56 1ajrA1 ASP 169 H -0.23 0.92 0.17 -0.55 8.40 8.71 1ajrA1 ASP 169 HA -0.12 0.10 0.64 -0.75 4.63 4.49 1ajrA1 ASP 169 HB2 -0.14 0.03 -0.11 -0.04 2.71 2.45 1ajrA1 ASP 169 HB3 -0.06 0.03 -0.10 -0.04 2.70 2.53 1ajrA1 LEU 170 H -0.09 0.42 -0.08 -0.55 8.37 8.08 1ajrA1 LEU 170 HA 0.01 0.11 0.34 -0.75 4.35 4.06 1ajrA1 LEU 170 HB2 -0.09 0.03 0.04 -0.04 1.64 1.58 1ajrA1 LEU 170 HB3 -0.07 0.02 0.08 -0.04 1.64 1.62 1ajrA1 LEU 170 HG -0.09 0.01 -0.17 -0.04 1.64 1.35 1ajrA1 LEU 170 HD13 -0.17 0.00 0.02 -0.04 0.93 0.74 1ajrA1 LEU 170 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 1ajrA1 GLN 171 H -0.04 0.12 -0.11 -0.55 8.47 7.89 1ajrA1 GLN 171 HA -0.02 0.13 0.43 -0.75 4.36 4.15 1ajrA1 GLN 171 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1ajrA1 GLN 171 HB3 -0.01 0.08 0.00 -0.04 2.02 2.05 1ajrA1 GLN 171 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 1ajrA1 GLN 171 HG3 -0.03 0.07 0.00 -0.04 2.39 2.39 1ajrA1 GLN 171 HE21 -0.04 0.05 -0.04 -0.04 6.97 6.90 1ajrA1 GLN 171 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1ajrA1 GLY 172 H 0.02 0.03 -0.38 -0.55 8.43 7.56 1ajrA1 GLY 172 HA2 0.06 0.09 0.37 -0.51 4.01 4.02 1ajrA1 GLY 172 HA3 0.07 0.02 0.22 -0.51 4.01 3.81 1ajrA1 PHE 173 H 0.20 0.53 -0.14 -0.55 8.34 8.38 1ajrA1 PHE 173 HA 0.15 0.05 0.43 -0.75 4.62 4.49 1ajrA1 PHE 173 HB2 0.07 0.13 0.09 -0.04 3.15 3.40 1ajrA1 PHE 173 HB3 -0.04 -0.02 0.13 -0.04 3.06 3.09 1ajrA1 PHE 173 HD2 -0.05 -0.07 -0.03 -0.04 7.28 7.09 1ajrA1 PHE 173 HE2 -0.31 -0.00 -0.09 -0.04 7.38 6.93 1ajrA1 PHE 173 HZ -0.24 0.00 -0.11 -0.04 7.32 6.94 1ajrA1 LEU 174 H 0.02 0.68 -0.07 -0.55 8.37 8.46 1ajrA1 LEU 174 HA -0.17 0.02 0.42 -0.75 4.35 3.87 1ajrA1 LEU 174 HB2 -0.05 0.04 0.13 -0.04 1.64 1.71 1ajrA1 LEU 174 HB3 -0.09 0.00 0.01 -0.04 1.64 1.52 1ajrA1 LEU 174 HG -0.18 0.07 0.04 -0.04 1.64 1.54 1ajrA1 LEU 174 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 1ajrA1 LEU 174 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.46 1ajrA1 SER 175 H 0.05 0.52 -0.23 -0.55 8.46 8.26 1ajrA1 SER 175 HA 0.01 0.03 0.42 -0.75 4.49 4.20 1ajrA1 SER 175 HB2 0.07 0.03 0.02 -0.04 3.95 4.03 1ajrA1 SER 175 HB3 0.04 -0.03 0.05 -0.04 3.93 3.94 1ajrA1 ASP 176 H 0.15 0.51 -0.16 -0.55 8.40 8.35 1ajrA1 ASP 176 HA 0.18 0.03 0.48 -0.75 4.63 4.56 1ajrA1 ASP 176 HB2 0.33 0.12 0.25 -0.04 2.71 3.37 1ajrA1 ASP 176 HB3 0.37 0.01 0.08 -0.04 2.70 3.12 1ajrA1 LEU 177 H 0.04 0.40 -0.24 -0.55 8.37 8.03 1ajrA1 LEU 177 HA -0.26 0.05 0.37 -0.75 4.35 3.75 1ajrA1 LEU 177 HB2 -0.18 0.11 0.17 -0.04 1.64 1.69 1ajrA1 LEU 177 HB3 -0.31 -0.02 -0.05 -0.04 1.64 1.22 1ajrA1 LEU 177 HG -0.11 0.07 -0.06 -0.04 1.64 1.49 1ajrA1 LEU 177 HD13 -0.60 -0.03 -0.05 -0.04 0.93 0.20 1ajrA1 LEU 177 HD23 -1.01 -0.01 -0.11 -0.04 0.89 -0.27 1ajrA1 GLU 178 H -0.04 0.49 -0.09 -0.55 8.60 8.41 1ajrA1 GLU 178 HA -0.06 0.04 0.38 -0.75 4.29 3.90 1ajrA1 GLU 178 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 1ajrA1 GLU 178 HB3 -0.01 -0.05 0.00 -0.04 1.99 1.88 1ajrA1 GLU 178 HG2 -0.06 0.14 0.08 -0.04 2.34 2.45 1ajrA1 GLU 178 HG3 -0.03 -0.11 -0.02 -0.04 2.34 2.13 1ajrA1 ASN 179 H 0.04 0.37 -0.33 -0.55 8.53 8.07 1ajrA1 ASN 179 HA 0.06 0.07 0.65 -0.75 4.76 4.78 1ajrA1 ASN 179 HB2 0.10 0.06 0.07 -0.04 2.88 3.08 1ajrA1 ASN 179 HB3 0.10 -0.08 0.06 -0.04 2.79 2.83 1ajrA1 ASN 179 HD21 0.04 -0.12 -0.03 -0.04 7.03 6.87 1ajrA1 ASN 179 HD22 0.06 0.21 -0.02 -0.04 7.74 7.96 1ajrA1 ALA 180 H 0.04 0.27 -0.42 -0.55 8.40 7.74 1ajrA1 ALA 180 HA 0.26 -0.00 0.55 -0.75 4.34 4.39 1ajrA1 ALA 180 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1ajrA1 PRO 181 HA 0.13 -0.02 0.42 -0.51 4.44 4.47 1ajrA1 PRO 181 HB2 0.20 0.08 0.03 -0.04 2.28 2.55 1ajrA1 PRO 181 HB3 0.15 -0.03 0.13 -0.04 2.02 2.23 1ajrA1 PRO 181 HG2 0.17 0.01 0.11 -0.04 2.03 2.28 1ajrA1 PRO 181 HG3 0.15 0.02 0.12 -0.04 2.03 2.27 1ajrA1 PRO 181 HD2 0.36 0.04 0.18 -0.04 3.68 4.22 1ajrA1 PRO 181 HD3 0.27 0.16 0.28 -0.04 3.65 4.32 1ajrA1 GLU 182 H 0.15 -0.01 0.19 -0.55 8.60 8.38 1ajrA1 GLU 182 HA 0.07 0.34 0.47 -0.75 4.29 4.42 1ajrA1 GLU 182 HB2 0.28 -0.12 0.10 -0.04 2.09 2.31 1ajrA1 GLU 182 HB3 0.02 0.06 0.10 -0.04 1.99 2.13 1ajrA1 GLU 182 HG2 0.09 0.11 0.14 -0.04 2.34 2.64 1ajrA1 GLU 182 HG3 0.15 -0.10 0.14 -0.04 2.34 2.48 1ajrA1 PHE 183 H -0.07 0.47 0.18 -0.55 8.34 8.37 1ajrA1 PHE 183 HA 0.35 0.24 0.50 -0.75 4.62 4.96 1ajrA1 PHE 183 HB2 0.11 0.23 0.09 -0.04 3.15 3.54 1ajrA1 PHE 183 HB3 0.09 -0.11 0.17 -0.04 3.06 3.16 1ajrA1 PHE 183 HD2 0.12 0.03 -0.10 -0.04 7.28 7.28 1ajrA1 PHE 183 HE2 -0.07 -0.05 0.00 -0.04 7.38 7.22 1ajrA1 PHE 183 HZ -0.39 -0.05 0.01 -0.04 7.32 6.85 1ajrA1 SER 184 H 0.29 0.38 -0.34 -0.55 8.46 8.25 1ajrA1 SER 184 HA 0.30 0.08 0.39 -0.75 4.49 4.51 1ajrA1 SER 184 HB2 0.37 -0.05 -0.07 -0.04 3.95 4.17 1ajrA1 SER 184 HB3 0.37 -0.05 -0.12 -0.04 3.93 4.09 1ajrA1 ILE 185 H 0.14 0.69 0.31 -0.55 8.25 8.84 1ajrA1 ILE 185 HA 0.29 0.13 0.76 -0.75 4.18 4.60 1ajrA1 ILE 185 HB -0.13 0.02 0.19 -0.04 1.89 1.92 1ajrA1 ILE 185 HG12 -0.29 -0.07 -0.05 -0.04 1.49 1.05 1ajrA1 ILE 185 HG13 0.08 0.15 -0.07 -0.04 1.21 1.33 1ajrA1 ILE 185 HG23 0.10 -0.04 -0.20 -0.04 0.93 0.75 1ajrA1 ILE 185 HD13 -0.13 0.01 -0.09 -0.04 0.88 0.63 1ajrA1 PHE 186 H 0.33 0.83 0.30 -0.55 8.34 9.25 1ajrA1 PHE 186 HA 0.11 0.17 0.96 -0.75 4.62 5.10 1ajrA1 PHE 186 HB2 -0.02 0.06 -0.06 -0.04 3.15 3.08 1ajrA1 PHE 186 HB3 -0.04 -0.09 -0.20 -0.04 3.06 2.69 1ajrA1 PHE 186 HD2 -0.20 0.00 -0.34 -0.04 7.28 6.71 1ajrA1 PHE 186 HE2 -0.31 0.01 -0.22 -0.04 7.38 6.82 1ajrA1 PHE 186 HZ -0.94 0.10 -0.22 -0.04 7.32 6.23 1ajrA1 VAL 187 H -0.03 0.83 0.30 -0.55 8.24 8.79 1ajrA1 VAL 187 HA -0.06 0.29 0.86 -0.75 4.13 4.46 1ajrA1 VAL 187 HB -0.27 -0.06 0.26 -0.04 2.12 2.01 1ajrA1 VAL 187 HG13 -0.61 -0.04 -0.08 -0.04 0.97 0.20 1ajrA1 VAL 187 HG23 -0.63 0.03 -0.07 -0.04 0.95 0.23 1ajrA1 LEU 188 H -0.05 0.64 0.28 -0.55 8.37 8.69 1ajrA1 LEU 188 HA 0.33 0.09 0.80 -0.75 4.35 4.82 1ajrA1 LEU 188 HB2 -0.66 -0.05 -0.08 -0.04 1.64 0.81 1ajrA1 LEU 188 HB3 0.24 0.02 -0.15 -0.04 1.64 1.71 1ajrA1 LEU 188 HG -0.06 0.09 -0.38 -0.04 1.64 1.25 1ajrA1 LEU 188 HD13 -0.65 0.00 -0.15 -0.04 0.93 0.09 1ajrA1 LEU 188 HD23 0.29 0.01 -0.19 -0.04 0.89 0.97 1ajrA1 HIS 189 H 0.59 0.17 0.14 -0.55 8.41 8.77 1ajrA1 HIS 189 HA 0.25 0.18 0.77 -0.75 4.63 5.06 1ajrA1 HIS 189 HB2 0.36 0.00 0.10 -0.04 3.26 3.69 1ajrA1 HIS 189 HB3 0.23 0.04 -0.05 -0.04 3.20 3.39 1ajrA1 HIS 189 HD2 0.16 0.06 0.05 -0.04 6.97 7.19 1ajrA1 HIS 189 HE1 -0.16 0.08 0.25 -0.04 7.75 7.87 1ajrA1 ALA 190 H 0.31 0.56 0.30 -0.55 8.40 9.02 1ajrA1 ALA 190 HA 0.31 0.06 0.30 -0.75 4.34 4.26 1ajrA1 ALA 190 HB3 0.05 -0.03 0.06 -0.04 1.41 1.45 1ajrA1 CYS 191 H 0.33 0.27 -0.07 -0.55 8.50 8.49 1ajrA1 CYS 191 HA 0.39 0.13 0.30 -0.75 4.58 4.64 1ajrA1 CYS 191 HB2 0.23 -0.05 0.11 -0.04 2.97 3.23 1ajrA1 CYS 191 HB3 0.23 0.33 0.01 -0.04 2.97 3.50 1ajrA1 ALA 192 H 0.22 0.20 -0.01 -0.55 8.40 8.27 1ajrA1 ALA 192 HA 0.11 0.30 0.21 -0.75 4.34 4.21 1ajrA1 ALA 192 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.28 1ajrA1 HIS 193 H 0.28 0.09 -0.30 -0.55 8.41 7.94 1ajrA1 HIS 193 HA 0.07 0.01 0.28 -0.75 4.63 4.23 1ajrA1 HIS 193 HB2 0.11 0.14 -0.04 -0.04 3.26 3.44 1ajrA1 HIS 193 HB3 0.07 -0.19 -0.05 -0.04 3.20 2.99 1ajrA1 HIS 193 HD2 -0.81 -0.03 0.04 -0.04 6.97 6.12 1ajrA1 HIS 193 HE1 -0.38 0.19 -0.22 -0.04 7.75 7.29 1ajrA1 ASN 194 H -0.31 0.17 0.18 -0.55 8.53 8.02 1ajrA1 ASN 194 HA -0.00 0.14 0.66 -0.75 4.76 4.81 1ajrA1 ASN 194 HB2 0.23 0.14 0.04 -0.04 2.88 3.24 1ajrA1 ASN 194 HB3 0.15 -0.07 0.18 -0.04 2.79 3.00 1ajrA1 ASN 194 HD21 0.17 0.01 -0.01 -0.04 7.03 7.16 1ajrA1 ASN 194 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1ajrA1 PRO 195 HA -0.10 0.08 0.26 -0.51 4.44 4.16 1ajrA1 PRO 195 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 1ajrA1 PRO 195 HB3 -0.16 -0.01 -0.08 -0.04 2.02 1.72 1ajrA1 PRO 195 HG2 -0.70 0.08 -0.22 -0.04 2.03 1.15 1ajrA1 PRO 195 HG3 -0.07 0.03 -0.11 -0.04 2.03 1.85 1ajrA1 PRO 195 HD2 -0.22 0.17 -0.13 -0.04 3.68 3.45 1ajrA1 PRO 195 HD3 -0.13 0.06 -0.16 -0.04 3.65 3.38 1ajrA1 THR 196 H -0.02 0.09 -0.32 -0.55 8.28 7.48 1ajrA1 THR 196 HA -0.56 0.12 0.41 -0.75 4.39 3.61 1ajrA1 THR 196 HB -0.45 0.07 -0.05 -0.04 4.32 3.85 1ajrA1 THR 196 HG23 -0.93 0.01 -0.09 -0.04 1.22 0.17 1ajrA1 GLY 197 H 0.14 0.41 -0.13 -0.55 8.43 8.30 1ajrA1 GLY 197 HA2 0.12 0.11 0.30 -0.51 4.01 4.03 1ajrA1 GLY 197 HA3 0.12 0.33 0.55 -0.51 4.01 4.50 1ajrA1 THR 198 H 0.19 -0.06 -0.38 -0.55 8.28 7.49 1ajrA1 THR 198 HA 0.17 0.25 0.81 -0.75 4.39 4.87 1ajrA1 THR 198 HB 0.29 -0.09 -0.08 -0.04 4.32 4.40 1ajrA1 THR 198 HG23 0.00 -0.02 -0.30 -0.04 1.22 0.87 1ajrA1 ASP 199 H 0.14 0.32 0.17 -0.55 8.40 8.49 1ajrA1 ASP 199 HA 0.25 0.15 0.81 -0.75 4.63 5.09 1ajrA1 ASP 199 HB2 0.19 0.06 0.05 -0.04 2.71 2.97 1ajrA1 ASP 199 HB3 0.33 0.21 -0.03 -0.04 2.70 3.17 1ajrA1 PRO 200 HA -0.18 0.01 0.43 -0.51 4.44 4.20 1ajrA1 PRO 200 HB2 -1.26 0.05 -0.09 -0.04 2.28 0.94 1ajrA1 PRO 200 HB3 -0.51 -0.02 0.00 -0.04 2.02 1.45 1ajrA1 PRO 200 HG2 -1.84 0.08 0.01 -0.04 2.03 0.24 1ajrA1 PRO 200 HG3 -0.32 0.04 0.01 -0.04 2.03 1.72 1ajrA1 PRO 200 HD2 0.02 0.14 0.14 -0.04 3.68 3.94 1ajrA1 PRO 200 HD3 0.12 0.14 0.21 -0.04 3.65 4.07 1ajrA1 THR 201 H -0.07 0.02 0.22 -0.55 8.28 7.90 1ajrA1 THR 201 HA 0.07 0.26 0.65 -0.75 4.39 4.62 1ajrA1 THR 201 HB -0.03 0.08 0.18 -0.04 4.32 4.51 1ajrA1 THR 201 HG23 -0.02 0.05 0.09 -0.04 1.22 1.29 1ajrA1 PRO 202 HA 0.22 0.10 0.35 -0.51 4.44 4.60 1ajrA1 PRO 202 HB2 -0.40 0.02 0.05 -0.04 2.28 1.91 1ajrA1 PRO 202 HB3 -1.49 0.09 0.06 -0.04 2.02 0.64 1ajrA1 PRO 202 HG2 -0.48 0.08 0.09 -0.04 2.03 1.69 1ajrA1 PRO 202 HG3 -0.54 0.08 0.09 -0.04 2.03 1.61 1ajrA1 PRO 202 HD2 -0.12 0.10 0.22 -0.04 3.68 3.84 1ajrA1 PRO 202 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 1ajrA1 GLU 203 H -0.05 0.12 -0.22 -0.55 8.60 7.91 1ajrA1 GLU 203 HA 0.00 0.14 0.45 -0.75 4.29 4.13 1ajrA1 GLU 203 HB2 -0.04 0.05 0.08 -0.04 2.09 2.13 1ajrA1 GLU 203 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1ajrA1 GLU 203 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.21 1ajrA1 GLU 203 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1ajrA1 GLN 204 H -0.00 0.09 -0.24 -0.55 8.47 7.77 1ajrA1 GLN 204 HA -0.06 0.09 0.50 -0.75 4.36 4.14 1ajrA1 GLN 204 HB2 -0.15 -0.03 0.20 -0.04 2.15 2.13 1ajrA1 GLN 204 HB3 -0.17 0.03 0.07 -0.04 2.02 1.92 1ajrA1 GLN 204 HG2 -0.08 0.06 0.03 -0.04 2.40 2.37 1ajrA1 GLN 204 HG3 -0.06 -0.06 0.05 -0.04 2.39 2.28 1ajrA1 GLN 204 HE21 -0.09 0.05 0.04 -0.04 6.97 6.94 1ajrA1 GLN 204 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 1ajrA1 TRP 205 H 0.23 0.57 -0.15 -0.55 7.97 8.06 1ajrA1 TRP 205 HA 0.16 0.01 0.32 -0.75 4.62 4.36 1ajrA1 TRP 205 HB2 0.40 0.08 0.08 -0.04 3.23 3.74 1ajrA1 TRP 205 HB3 0.37 0.02 -0.07 -0.04 3.23 3.51 1ajrA1 TRP 205 HD1 0.31 -0.07 -0.42 -0.04 7.22 7.00 1ajrA1 TRP 205 HE1 0.28 0.07 -0.03 -0.04 10.20 10.48 1ajrA1 TRP 205 HE3 0.43 -0.03 0.00 -0.04 7.59 7.95 1ajrA1 TRP 205 HZ2 0.33 0.14 -0.02 -0.04 7.44 7.85 1ajrA1 TRP 205 HZ3 0.10 0.02 -0.10 -0.04 7.13 7.11 1ajrA1 TRP 205 HH2 0.29 -0.01 -0.13 -0.04 7.19 7.30 1ajrA1 LYS 206 H 0.19 0.38 -0.39 -0.55 8.42 8.05 1ajrA1 LYS 206 HA 0.15 0.06 0.45 -0.75 4.32 4.23 1ajrA1 LYS 206 HB2 0.05 0.14 0.14 -0.04 1.87 2.16 1ajrA1 LYS 206 HB3 0.08 -0.01 0.03 -0.04 1.79 1.85 1ajrA1 LYS 206 HG2 -0.52 -0.01 -0.00 -0.04 1.46 0.89 1ajrA1 LYS 206 HG3 0.02 0.28 0.08 -0.04 1.46 1.80 1ajrA1 LYS 206 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1ajrA1 LYS 206 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1ajrA1 LYS 206 HE2 0.10 0.03 -0.04 -0.04 2.99 3.04 1ajrA1 LYS 206 HE3 0.06 -0.03 -0.09 -0.04 2.99 2.89 1ajrA1 GLN 207 H 0.03 0.31 -0.25 -0.55 8.47 8.02 1ajrA1 GLN 207 HA -0.01 0.06 0.44 -0.75 4.36 4.10 1ajrA1 GLN 207 HB2 -0.08 0.06 0.14 -0.04 2.15 2.23 1ajrA1 GLN 207 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 1ajrA1 GLN 207 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1ajrA1 GLN 207 HG3 -0.01 0.22 0.11 -0.04 2.39 2.67 1ajrA1 GLN 207 HE21 -0.05 -0.06 -0.05 -0.04 6.97 6.76 1ajrA1 GLN 207 HE22 -0.03 0.07 -0.18 -0.04 7.69 7.50 1ajrA1 ILE 208 H -0.03 0.48 -0.08 -0.55 8.25 8.06 1ajrA1 ILE 208 HA -0.26 0.03 0.44 -0.75 4.18 3.63 1ajrA1 ILE 208 HB 0.16 0.08 0.12 -0.04 1.89 2.22 1ajrA1 ILE 208 HG12 -1.09 -0.01 -0.05 -0.04 1.49 0.31 1ajrA1 ILE 208 HG13 -0.38 0.01 0.01 -0.04 1.21 0.81 1ajrA1 ILE 208 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1ajrA1 ILE 208 HD13 -0.47 -0.04 -0.14 -0.04 0.88 0.19 1ajrA1 ALA 209 H 0.11 0.60 -0.14 -0.55 8.40 8.42 1ajrA1 ALA 209 HA -0.25 0.02 0.35 -0.75 4.34 3.70 1ajrA1 ALA 209 HB3 -0.36 0.02 0.05 -0.04 1.41 1.09 1ajrA1 SER 210 H 0.01 0.41 -0.32 -0.55 8.46 8.01 1ajrA1 SER 210 HA -0.01 0.03 0.42 -0.75 4.49 4.17 1ajrA1 SER 210 HB2 0.00 0.14 0.19 -0.04 3.95 4.24 1ajrA1 SER 210 HB3 -0.04 0.08 0.12 -0.04 3.93 4.05 1ajrA1 VAL 211 H -0.08 0.38 -0.13 -0.55 8.24 7.86 1ajrA1 VAL 211 HA -0.11 0.02 0.47 -0.75 4.13 3.76 1ajrA1 VAL 211 HB -0.18 0.08 0.10 -0.04 2.12 2.08 1ajrA1 VAL 211 HG13 -0.14 0.01 -0.19 -0.04 0.97 0.61 1ajrA1 VAL 211 HG23 -0.11 0.04 0.06 -0.04 0.95 0.89 1ajrA1 MET 212 H -0.07 0.48 -0.10 -0.55 8.47 8.23 1ajrA1 MET 212 HA -0.09 0.01 0.34 -0.75 4.52 4.02 1ajrA1 MET 212 HB2 0.13 0.04 0.10 -0.04 2.15 2.38 1ajrA1 MET 212 HB3 0.19 0.10 -0.04 -0.04 2.03 2.24 1ajrA1 MET 212 HG2 -0.31 -0.02 -0.07 -0.04 2.63 2.20 1ajrA1 MET 212 HG3 -0.16 0.21 0.01 -0.04 2.56 2.58 1ajrA1 MET 212 HE3 -0.06 0.04 -0.33 -0.04 2.10 1.72 1ajrA1 LYS 213 H 0.11 0.56 -0.24 -0.55 8.42 8.30 1ajrA1 LYS 213 HA -0.27 0.04 0.45 -0.75 4.32 3.79 1ajrA1 LYS 213 HB2 -0.05 0.12 0.14 -0.04 1.87 2.04 1ajrA1 LYS 213 HB3 -0.14 0.04 0.14 -0.04 1.79 1.80 1ajrA1 LYS 213 HG2 -0.28 -0.04 -0.02 -0.04 1.46 1.08 1ajrA1 LYS 213 HG3 -0.69 0.03 0.03 -0.04 1.46 0.79 1ajrA1 LYS 213 HD2 -0.15 -0.04 0.01 -0.04 1.69 1.47 1ajrA1 LYS 213 HD3 -0.17 -0.07 0.00 -0.04 1.68 1.40 1ajrA1 LYS 213 HE2 -0.36 0.01 0.05 -0.04 2.99 2.65 1ajrA1 LYS 213 HE3 -0.17 -0.13 0.05 -0.04 2.99 2.70 1ajrA1 ARG 214 H -0.16 0.43 -0.10 -0.55 8.46 8.08 1ajrA1 ARG 214 HA -0.32 -0.02 0.41 -0.75 4.34 3.65 1ajrA1 ARG 214 HB2 -0.15 -0.04 0.15 -0.04 1.90 1.82 1ajrA1 ARG 214 HB3 -0.17 0.10 0.21 -0.04 1.80 1.90 1ajrA1 ARG 214 HG2 -0.16 0.04 -0.15 -0.04 1.67 1.36 1ajrA1 ARG 214 HG3 -0.19 -0.03 0.03 -0.04 1.67 1.43 1ajrA1 ARG 214 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1ajrA1 ARG 214 HD3 -0.09 -0.04 0.02 -0.04 3.22 3.06 1ajrA1 ARG 215 H -0.27 0.61 -0.11 -0.55 8.46 8.14 1ajrA1 ARG 215 HA -0.43 0.11 0.74 -0.75 4.34 4.00 1ajrA1 ARG 215 HB2 -0.15 0.03 -0.00 -0.04 1.90 1.74 1ajrA1 ARG 215 HB3 -0.09 0.02 0.08 -0.04 1.80 1.78 1ajrA1 ARG 215 HG2 -0.13 -0.05 -0.07 -0.04 1.67 1.37 1ajrA1 ARG 215 HG3 -0.15 -0.04 -0.02 -0.04 1.67 1.42 1ajrA1 ARG 215 HD2 -0.06 -0.11 0.05 -0.04 3.22 3.06 1ajrA1 ARG 215 HD3 -0.09 0.05 -0.02 -0.04 3.22 3.12 1ajrA1 PHE 216 H -0.57 0.32 -0.43 -0.55 8.34 7.11 1ajrA1 PHE 216 HA -0.09 0.10 0.35 -0.75 4.62 4.22 1ajrA1 PHE 216 HB2 -0.98 -0.06 0.30 -0.04 3.15 2.37 1ajrA1 PHE 216 HB3 -0.42 -0.05 0.17 -0.04 3.06 2.72 1ajrA1 PHE 216 HD2 -0.25 0.01 -0.06 -0.04 7.28 6.94 1ajrA1 PHE 216 HE2 -0.05 -0.06 0.02 -0.04 7.38 7.25 1ajrA1 PHE 216 HZ -0.03 -0.08 0.04 -0.04 7.32 7.20 1ajrA1 LEU 217 H 0.04 0.53 0.04 -0.55 8.37 8.43 1ajrA1 LEU 217 HA 0.23 0.23 0.64 -0.75 4.35 4.70 1ajrA1 LEU 217 HB2 -0.05 -0.15 0.03 -0.04 1.64 1.42 1ajrA1 LEU 217 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 1ajrA1 LEU 217 HG -0.08 -0.06 -0.21 -0.04 1.64 1.24 1ajrA1 LEU 217 HD13 -0.39 0.01 -0.11 -0.04 0.93 0.40 1ajrA1 LEU 217 HD23 0.12 0.02 -0.20 -0.04 0.89 0.80 1ajrA1 PHE 218 H 0.42 0.65 0.16 -0.55 8.34 9.01 1ajrA1 PHE 218 HA 0.17 0.20 0.70 -0.75 4.62 4.94 1ajrA1 PHE 218 HB2 0.13 0.09 -0.01 -0.04 3.15 3.32 1ajrA1 PHE 218 HB3 -0.02 -0.08 0.09 -0.04 3.06 3.01 1ajrA1 PHE 218 HD2 -0.02 -0.05 -0.20 -0.04 7.28 6.98 1ajrA1 PHE 218 HE2 -0.47 -0.08 -0.16 -0.04 7.38 6.63 1ajrA1 PHE 218 HZ -1.24 -0.08 -0.22 -0.04 7.32 5.74 1ajrA1 PRO 219 HA -0.21 0.13 0.62 -0.51 4.44 4.47 1ajrA1 PRO 219 HB2 -0.47 -0.07 0.02 -0.04 2.28 1.71 1ajrA1 PRO 219 HB3 -0.62 -0.02 0.00 -0.04 2.02 1.35 1ajrA1 PRO 219 HG2 -0.14 0.02 0.07 -0.04 2.03 1.94 1ajrA1 PRO 219 HG3 -0.25 0.05 0.05 -0.04 2.03 1.84 1ajrA1 PRO 219 HD2 -0.74 0.18 0.36 -0.04 3.68 3.43 1ajrA1 PRO 219 HD3 0.03 0.36 0.38 -0.04 3.65 4.38 1ajrA1 PHE 220 H 0.05 0.83 0.33 -0.55 8.34 8.99 1ajrA1 PHE 220 HA 0.11 0.12 0.90 -0.75 4.62 4.99 1ajrA1 PHE 220 HB2 0.26 0.06 -0.07 -0.04 3.15 3.36 1ajrA1 PHE 220 HB3 0.10 -0.05 0.10 -0.04 3.06 3.17 1ajrA1 PHE 220 HD2 0.33 0.11 -0.19 -0.04 7.28 7.49 1ajrA1 PHE 220 HE2 0.34 -0.04 -0.23 -0.04 7.38 7.41 1ajrA1 PHE 220 HZ 0.27 0.01 0.01 -0.04 7.32 7.56 1ajrA1 PHE 221 H 0.36 0.71 0.22 -0.55 8.34 9.08 1ajrA1 PHE 221 HA 0.08 0.22 0.82 -0.75 4.62 4.99 1ajrA1 PHE 221 HB2 0.00 0.07 0.19 -0.04 3.15 3.38 1ajrA1 PHE 221 HB3 -0.00 -0.12 -0.09 -0.04 3.06 2.80 1ajrA1 PHE 221 HD2 -0.13 0.05 -0.16 -0.04 7.28 6.99 1ajrA1 PHE 221 HE2 -0.78 0.05 -0.15 -0.04 7.38 6.45 1ajrA1 PHE 221 HZ -1.81 0.04 -0.18 -0.04 7.32 5.32 1ajrA1 ASP 222 H 0.21 0.73 0.39 -0.55 8.40 9.18 1ajrA1 ASP 222 HA 0.09 0.15 0.84 -0.75 4.63 4.96 1ajrA1 ASP 222 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.73 1ajrA1 ASP 222 HB3 -0.08 -0.03 0.17 -0.04 2.70 2.71 1ajrA1 SER 223 H 0.03 0.93 0.20 -0.55 8.46 9.07 1ajrA1 SER 223 HA 0.05 0.02 0.93 -0.75 4.49 4.73 1ajrA1 SER 223 HB2 -0.00 0.04 -0.06 -0.04 3.95 3.89 1ajrA1 SER 223 HB3 -0.03 0.09 0.06 -0.04 3.93 4.01 1ajrA1 ALA 224 H -0.08 0.24 0.08 -0.55 8.40 8.10 1ajrA1 ALA 224 HA -0.35 0.12 1.03 -0.75 4.34 4.39 1ajrA1 ALA 224 HB3 -0.59 0.02 0.06 -0.04 1.41 0.86 1ajrA1 TYR 225 H 0.03 0.05 -0.03 -0.55 8.29 7.80 1ajrA1 TYR 225 HA -0.05 0.34 0.92 -0.75 4.56 5.02 1ajrA1 TYR 225 HB2 0.09 0.07 -0.06 -0.04 3.06 3.13 1ajrA1 TYR 225 HB3 0.18 -0.09 0.09 -0.04 2.98 3.12 1ajrA1 TYR 225 HD2 -0.26 0.05 -0.02 -0.04 7.15 6.88 1ajrA1 TYR 225 HE2 -0.17 0.00 -0.04 -0.04 6.85 6.60 1ajrA1 GLN 226 H 0.01 0.20 -0.15 -0.55 8.47 7.98 1ajrA1 GLN 226 HA 0.11 0.00 0.31 -0.75 4.36 4.03 1ajrA1 GLN 226 HB2 0.03 0.01 -0.00 -0.04 2.15 2.15 1ajrA1 GLN 226 HB3 0.06 0.06 0.02 -0.04 2.02 2.13 1ajrA1 GLN 226 HG2 0.09 -0.07 -0.23 -0.04 2.40 2.15 1ajrA1 GLN 226 HG3 0.07 -0.02 -0.14 -0.04 2.39 2.26 1ajrA1 GLN 226 HE21 0.11 0.45 -0.12 -0.04 6.97 7.37 1ajrA1 GLN 226 HE22 0.10 0.27 -0.00 -0.04 7.69 8.01 1ajrA1 GLY 227 H 0.09 0.12 0.10 -0.55 8.43 8.18 1ajrA1 GLY 227 HA2 -0.03 -0.09 -0.15 -0.51 4.01 3.22 1ajrA1 GLY 227 HA3 -0.08 0.23 0.37 -0.51 4.01 4.03 1ajrA1 PHE 228 H 0.22 0.36 -1.07 -0.55 8.34 7.29 1ajrA1 PHE 228 HA -0.05 0.11 0.38 -0.75 4.62 4.31 1ajrA1 PHE 228 HB2 0.05 0.06 0.01 -0.04 3.15 3.23 1ajrA1 PHE 228 HB3 0.18 -0.02 -0.03 -0.04 3.06 3.14 1ajrA1 PHE 228 HD2 0.06 0.01 -0.19 -0.04 7.28 7.11 1ajrA1 PHE 228 HE2 0.00 -0.06 -0.05 -0.04 7.38 7.23 1ajrA1 PHE 228 HZ 0.22 -0.02 -0.07 -0.04 7.32 7.41 1ajrA1 ALA 229 H 0.25 0.39 -0.16 -0.55 8.40 8.33 1ajrA1 ALA 229 HA 0.16 0.04 0.38 -0.75 4.34 4.16 1ajrA1 ALA 229 HB3 0.16 -0.03 -0.03 -0.04 1.41 1.46 1ajrA1 SER 230 H 0.04 -0.06 -0.06 -0.55 8.46 7.83 1ajrA1 SER 230 HA -0.01 0.31 0.81 -0.75 4.49 4.84 1ajrA1 SER 230 HB2 0.01 0.11 0.12 -0.04 3.95 4.14 1ajrA1 SER 230 HB3 0.04 -0.00 0.02 -0.04 3.93 3.95 1ajrA1 GLY 231 H -0.07 0.30 -0.16 -0.55 8.43 7.95 1ajrA1 GLY 231 HA2 -0.17 0.13 0.25 -0.51 4.01 3.71 1ajrA1 GLY 231 HA3 -0.11 0.15 0.65 -0.51 4.01 4.19 1ajrA1 ASN 232 H -0.04 0.01 -0.22 -0.55 8.53 7.73 1ajrA1 ASN 232 HA -0.08 0.21 0.92 -0.75 4.76 5.06 1ajrA1 ASN 232 HB2 -0.03 0.19 -0.12 -0.04 2.88 2.88 1ajrA1 ASN 232 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 1ajrA1 ASN 232 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1ajrA1 ASN 232 HD22 -0.02 0.13 0.01 -0.04 7.74 7.81 1ajrA1 LEU 233 H -0.07 0.30 0.13 -0.55 8.37 8.19 1ajrA1 LEU 233 HA 0.03 -0.04 0.29 -0.75 4.35 3.87 1ajrA1 LEU 233 HB2 0.05 0.00 0.11 -0.04 1.64 1.76 1ajrA1 LEU 233 HB3 0.13 0.13 -0.06 -0.04 1.64 1.81 1ajrA1 LEU 233 HG -0.28 -0.03 0.00 -0.04 1.64 1.29 1ajrA1 LEU 233 HD13 -0.26 0.03 -0.02 -0.04 0.93 0.64 1ajrA1 LEU 233 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 1ajrA1 GLU 234 H 0.06 0.08 -0.12 -0.55 8.60 8.06 1ajrA1 GLU 234 HA 0.09 0.20 0.42 -0.75 4.29 4.25 1ajrA1 GLU 234 HB2 0.07 -0.04 0.04 -0.04 2.09 2.11 1ajrA1 GLU 234 HB3 0.09 0.08 -0.01 -0.04 1.99 2.11 1ajrA1 GLU 234 HG2 0.08 -0.07 0.06 -0.04 2.34 2.36 1ajrA1 GLU 234 HG3 0.08 0.07 0.01 -0.04 2.34 2.45 1ajrA1 LYS 235 H 0.06 0.06 -0.18 -0.55 8.42 7.80 1ajrA1 LYS 235 HA 0.11 0.10 0.37 -0.75 4.32 4.15 1ajrA1 LYS 235 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1ajrA1 LYS 235 HB3 0.04 0.01 0.10 -0.04 1.79 1.91 1ajrA1 LYS 235 HG2 0.07 -0.01 -0.20 -0.04 1.46 1.28 1ajrA1 LYS 235 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1ajrA1 LYS 235 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1ajrA1 LYS 235 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1ajrA1 LYS 235 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1ajrA1 LYS 235 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1ajrA1 ASP 236 H 0.07 0.37 -0.19 -0.55 8.40 8.11 1ajrA1 ASP 236 HA 0.13 0.09 0.41 -0.75 4.63 4.50 1ajrA1 ASP 236 HB2 0.08 0.07 0.11 -0.04 2.71 2.93 1ajrA1 ASP 236 HB3 0.11 -0.02 0.04 -0.04 2.70 2.79 1ajrA1 ALA 237 H 0.08 0.36 -0.46 -0.55 8.40 7.84 1ajrA1 ALA 237 HA -0.05 0.06 0.78 -0.75 4.34 4.37 1ajrA1 ALA 237 HB3 -0.00 0.08 0.14 -0.04 1.41 1.59 1ajrA1 TRP 238 H 0.22 0.44 -0.24 -0.55 7.97 7.84 1ajrA1 TRP 238 HA -0.03 0.05 0.34 -0.75 4.62 4.22 1ajrA1 TRP 238 HB2 -0.00 0.05 0.18 -0.04 3.23 3.42 1ajrA1 TRP 238 HB3 -0.02 0.03 0.15 -0.04 3.23 3.34 1ajrA1 TRP 238 HD1 0.02 0.02 0.00 -0.04 7.22 7.21 1ajrA1 TRP 238 HE1 0.05 0.03 -0.03 -0.04 10.20 10.20 1ajrA1 TRP 238 HE3 -0.12 0.01 -0.15 -0.04 7.59 7.29 1ajrA1 TRP 238 HZ2 -0.20 0.04 -0.04 -0.04 7.44 7.20 1ajrA1 TRP 238 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.07 1ajrA1 TRP 238 HH2 -0.57 0.09 -0.03 -0.04 7.19 6.64 1ajrA1 ALA 239 H -0.03 0.21 -0.13 -0.55 8.40 7.91 1ajrA1 ALA 239 HA -0.77 0.03 0.39 -0.75 4.34 3.24 1ajrA1 ALA 239 HB3 -1.24 0.03 0.05 -0.04 1.41 0.21 1ajrA1 ILE 240 H -0.57 0.14 -0.23 -0.55 8.25 7.05 1ajrA1 ILE 240 HA -1.16 0.03 0.38 -0.75 4.18 2.68 1ajrA1 ILE 240 HB -0.37 0.24 0.10 -0.04 1.89 1.82 1ajrA1 ILE 240 HG12 -1.03 -0.03 -0.03 -0.04 1.49 0.35 1ajrA1 ILE 240 HG13 -0.81 -0.07 0.03 -0.04 1.21 0.31 1ajrA1 ILE 240 HG23 -0.33 -0.01 -0.21 -0.04 0.93 0.34 1ajrA1 ILE 240 HD13 -0.21 -0.02 0.01 -0.04 0.88 0.63 1ajrA1 ARG 241 H -0.34 0.53 -0.11 -0.55 8.46 7.99 1ajrA1 ARG 241 HA -0.18 0.02 0.45 -0.75 4.34 3.88 1ajrA1 ARG 241 HB2 -0.28 0.05 0.10 -0.04 1.90 1.72 1ajrA1 ARG 241 HB3 -0.14 -0.06 0.03 -0.04 1.80 1.59 1ajrA1 ARG 241 HG2 -0.09 0.08 0.09 -0.04 1.67 1.71 1ajrA1 ARG 241 HG3 -0.14 0.14 0.09 -0.04 1.67 1.71 1ajrA1 ARG 241 HD2 -0.01 -0.08 -0.18 -0.04 3.22 2.90 1ajrA1 ARG 241 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1ajrA1 TYR 242 H -0.62 0.58 -0.16 -0.55 8.29 7.55 1ajrA1 TYR 242 HA -0.40 0.00 0.47 -0.75 4.56 3.88 1ajrA1 TYR 242 HB2 -1.88 -0.03 0.06 -0.04 3.06 1.17 1ajrA1 TYR 242 HB3 -0.96 0.07 0.14 -0.04 2.98 2.18 1ajrA1 TYR 242 HD2 -0.21 0.01 -0.09 -0.04 7.15 6.82 1ajrA1 TYR 242 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 1ajrA1 PHE 243 H 0.08 0.55 -0.11 -0.55 8.34 8.31 1ajrA1 PHE 243 HA -0.17 0.02 0.43 -0.75 4.62 4.15 1ajrA1 PHE 243 HB2 -0.17 0.12 0.11 -0.04 3.15 3.17 1ajrA1 PHE 243 HB3 -0.22 0.01 -0.09 -0.04 3.06 2.72 1ajrA1 PHE 243 HD2 -0.81 0.15 0.02 -0.04 7.28 6.59 1ajrA1 PHE 243 HE2 -0.21 -0.01 -0.06 -0.04 7.38 7.05 1ajrA1 PHE 243 HZ 0.13 -0.05 -0.13 -0.04 7.32 7.22 1ajrA1 VAL 244 H -0.06 0.41 -0.30 -0.55 8.24 7.73 1ajrA1 VAL 244 HA 0.05 0.16 0.43 -0.75 4.13 4.01 1ajrA1 VAL 244 HB -0.08 0.09 0.17 -0.04 2.12 2.27 1ajrA1 VAL 244 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1ajrA1 VAL 244 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 1ajrA1 SER 245 H -0.15 0.59 -0.07 -0.55 8.46 8.28 1ajrA1 SER 245 HA -0.08 -0.02 0.44 -0.75 4.49 4.08 1ajrA1 SER 245 HB2 -0.23 0.10 0.18 -0.04 3.95 3.97 1ajrA1 SER 245 HB3 -0.10 -0.07 0.05 -0.04 3.93 3.77 1ajrA1 GLU 246 H -0.24 0.40 -0.37 -0.55 8.60 7.85 1ajrA1 GLU 246 HA -0.19 0.05 0.57 -0.75 4.29 3.96 1ajrA1 GLU 246 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 1ajrA1 GLU 246 HB3 -0.18 -0.03 0.14 -0.04 1.99 1.88 1ajrA1 GLU 246 HG2 -1.06 0.09 -0.02 -0.04 2.34 1.30 1ajrA1 GLU 246 HG3 -0.54 -0.08 -0.04 -0.04 2.34 1.64 1ajrA1 GLY 247 H -0.05 0.42 -0.64 -0.55 8.43 7.61 1ajrA1 GLY 247 HA2 -0.03 0.03 0.25 -0.51 4.01 3.75 1ajrA1 GLY 247 HA3 -0.10 -0.00 0.45 -0.51 4.01 3.84 1ajrA1 PHE 248 H 0.21 0.43 -0.04 -0.55 8.34 8.39 1ajrA1 PHE 248 HA 0.02 0.06 0.55 -0.75 4.62 4.50 1ajrA1 PHE 248 HB2 0.10 0.01 -0.13 -0.04 3.15 3.09 1ajrA1 PHE 248 HB3 0.07 0.12 -0.15 -0.04 3.06 3.05 1ajrA1 PHE 248 HD2 -0.06 0.14 0.05 -0.04 7.28 7.37 1ajrA1 PHE 248 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.01 1ajrA1 PHE 248 HZ -0.18 0.13 0.06 -0.04 7.32 7.29 1ajrA1 GLU 249 H 0.18 0.16 0.21 -0.55 8.60 8.61 1ajrA1 GLU 249 HA 0.11 0.19 0.56 -0.75 4.29 4.40 1ajrA1 GLU 249 HB2 0.22 -0.01 0.18 -0.04 2.09 2.44 1ajrA1 GLU 249 HB3 0.21 0.02 0.16 -0.04 1.99 2.34 1ajrA1 GLU 249 HG2 0.11 -0.04 -0.07 -0.04 2.34 2.29 1ajrA1 GLU 249 HG3 0.11 0.09 -0.01 -0.04 2.34 2.50 1ajrA1 LEU 250 H 0.09 0.37 0.34 -0.55 8.37 8.62 1ajrA1 LEU 250 HA -0.75 0.17 0.60 -0.75 4.35 3.60 1ajrA1 LEU 250 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 1ajrA1 LEU 250 HB3 -0.06 0.12 -0.27 -0.04 1.64 1.38 1ajrA1 LEU 250 HG 0.06 -0.04 -0.20 -0.04 1.64 1.41 1ajrA1 LEU 250 HD13 0.08 -0.03 -0.45 -0.04 0.93 0.48 1ajrA1 LEU 250 HD23 0.10 -0.00 -0.26 -0.04 0.89 0.69 1ajrA1 PHE 251 H -0.16 0.55 0.39 -0.55 8.34 8.58 1ajrA1 PHE 251 HA -0.08 0.28 0.96 -0.75 4.62 5.03 1ajrA1 PHE 251 HB2 -0.69 0.00 0.15 -0.04 3.15 2.57 1ajrA1 PHE 251 HB3 -0.64 -0.05 -0.01 -0.04 3.06 2.31 1ajrA1 PHE 251 HD2 -0.51 0.06 -0.12 -0.04 7.28 6.67 1ajrA1 PHE 251 HE2 0.01 0.07 -0.05 -0.04 7.38 7.37 1ajrA1 PHE 251 HZ -0.40 -0.00 -0.10 -0.04 7.32 6.78 1ajrA1 CYS 252 H 0.08 0.70 0.27 -0.55 8.50 9.00 1ajrA1 CYS 252 HA 0.29 0.18 0.81 -0.75 4.58 5.11 1ajrA1 CYS 252 HB2 0.06 0.07 -0.12 -0.04 2.97 2.94 1ajrA1 CYS 252 HB3 0.03 -0.03 0.08 -0.04 2.97 3.02 1ajrA1 ALA 253 H 0.34 0.87 0.27 -0.55 8.40 9.34 1ajrA1 ALA 253 HA 0.17 0.13 0.79 -0.75 4.34 4.67 1ajrA1 ALA 253 HB3 0.26 -0.01 0.06 -0.04 1.41 1.68 1ajrA1 GLN 254 H 0.06 0.89 0.43 -0.55 8.47 9.30 1ajrA1 GLN 254 HA -0.11 0.29 0.91 -0.75 4.36 4.70 1ajrA1 GLN 254 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 1ajrA1 GLN 254 HB3 -0.31 0.03 -0.02 -0.04 2.02 1.68 1ajrA1 GLN 254 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.16 1ajrA1 GLN 254 HG3 0.01 0.12 -0.11 -0.04 2.39 2.37 1ajrA1 GLN 254 HE21 0.09 0.47 -0.02 -0.04 6.97 7.46 1ajrA1 GLN 254 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 1ajrA1 SER 255 H -0.28 0.60 0.39 -0.55 8.46 8.63 1ajrA1 SER 255 HA -0.10 0.15 1.04 -0.75 4.49 4.84 1ajrA1 SER 255 HB2 -0.19 -0.10 0.11 -0.04 3.95 3.72 1ajrA1 SER 255 HB3 -0.31 0.10 0.25 -0.04 3.93 3.92 1ajrA1 PHE 256 H 0.08 0.60 0.29 -0.55 8.34 8.76 1ajrA1 PHE 256 HA 0.08 0.26 0.80 -0.75 4.62 5.01 1ajrA1 PHE 256 HB2 -0.08 0.03 -0.02 -0.04 3.15 3.03 1ajrA1 PHE 256 HB3 -0.05 -0.03 0.07 -0.04 3.06 3.01 1ajrA1 PHE 256 HD2 0.22 0.02 -0.28 -0.04 7.28 7.20 1ajrA1 PHE 256 HE2 0.09 0.02 -0.22 -0.04 7.38 7.23 1ajrA1 PHE 256 HZ -0.08 0.05 -0.11 -0.04 7.32 7.13 1ajrA1 SER 257 H -0.13 0.04 -0.08 -0.55 8.46 7.75 1ajrA1 SER 257 HA -0.21 0.01 0.03 -0.75 4.49 3.56 1ajrA1 SER 257 HB2 -0.19 0.07 0.14 -0.04 3.95 3.93 1ajrA1 SER 257 HB3 -0.18 0.05 0.13 -0.04 3.93 3.88 1ajrA1 ASN 259 HA 0.32 -0.01 0.24 -0.75 4.76 4.55 1ajrA1 ASN 259 HB2 0.32 0.02 0.06 -0.04 2.88 3.25 1ajrA1 ASN 259 HB3 0.22 -0.08 0.01 -0.04 2.79 2.89 1ajrA1 ASN 259 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.02 1ajrA1 ASN 259 HD22 0.20 0.36 0.06 -0.04 7.74 8.32 1ajrA1 PHE 260 H 0.24 0.25 -0.57 -0.55 8.34 7.70 1ajrA1 PHE 260 HA 0.28 0.21 0.92 -0.75 4.62 5.28 1ajrA1 PHE 260 HB2 0.06 0.19 0.07 -0.04 3.15 3.43 1ajrA1 PHE 260 HB3 -0.05 -0.07 0.01 -0.04 3.06 2.91 1ajrA1 PHE 260 HD2 0.03 -0.04 -0.08 -0.04 7.28 7.15 1ajrA1 PHE 260 HE2 -0.70 0.01 -0.10 -0.04 7.38 6.55 1ajrA1 PHE 260 HZ -1.14 0.03 -0.06 -0.04 7.32 6.10 1ajrA1 GLY 261 H 0.01 0.13 0.12 -0.55 8.43 8.14 1ajrA1 GLY 261 HA2 -0.21 0.09 0.51 -0.51 4.01 3.89 1ajrA1 GLY 261 HA3 0.11 0.09 0.54 -0.51 4.01 4.24 1ajrA1 LEU 262 H -0.09 0.22 -0.13 -0.55 8.37 7.82 1ajrA1 LEU 262 HA 0.03 0.21 0.71 -0.75 4.35 4.55 1ajrA1 LEU 262 HB2 -0.02 0.09 -0.02 -0.04 1.64 1.65 1ajrA1 LEU 262 HB3 -0.06 -0.15 0.11 -0.04 1.64 1.50 1ajrA1 LEU 262 HG 0.07 0.21 -0.24 -0.04 1.64 1.63 1ajrA1 LEU 262 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1ajrA1 LEU 262 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 1ajrA1 TYR 263 H -0.12 0.33 -0.37 -0.55 8.29 7.58 1ajrA1 TYR 263 HA 0.02 -0.08 0.36 -0.75 4.56 4.11 1ajrA1 TYR 263 HB2 0.05 0.00 0.09 -0.04 3.06 3.16 1ajrA1 TYR 263 HB3 0.05 0.03 0.01 -0.04 2.98 3.03 1ajrA1 TYR 263 HD2 0.06 0.02 0.04 -0.04 7.15 7.23 1ajrA1 TYR 263 HE2 0.09 0.05 0.11 -0.04 6.85 7.06 1ajrA1 ASN 264 H 0.17 0.15 -0.18 -0.55 8.53 8.13 1ajrA1 ASN 264 HA 0.06 0.15 0.57 -0.75 4.76 4.79 1ajrA1 ASN 264 HB2 0.04 0.06 0.14 -0.04 2.88 3.08 1ajrA1 ASN 264 HB3 0.08 -0.01 0.05 -0.04 2.79 2.88 1ajrA1 ASN 264 HD21 0.04 0.02 -0.03 -0.04 7.03 7.01 1ajrA1 ASN 264 HD22 0.04 0.03 -0.00 -0.04 7.74 7.77 1ajrA1 GLU 265 H 0.00 0.53 -0.34 -0.55 8.60 8.24 1ajrA1 GLU 265 HA -0.05 0.26 0.91 -0.75 4.29 4.65 1ajrA1 GLU 265 HB2 -0.08 0.04 0.04 -0.04 2.09 2.05 1ajrA1 GLU 265 HB3 -0.10 -0.18 0.12 -0.04 1.99 1.78 1ajrA1 GLU 265 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.08 1ajrA1 GLU 265 HG3 -0.06 -0.01 -0.07 -0.04 2.34 2.17 1ajrA1 ARG 266 H -0.03 0.29 -0.09 -0.55 8.46 8.08 1ajrA1 ARG 266 HA -0.05 -0.05 0.30 -0.75 4.34 3.79 1ajrA1 ARG 266 HB2 -0.15 0.15 -0.02 -0.04 1.90 1.83 1ajrA1 ARG 266 HB3 -0.13 -0.10 -0.02 -0.04 1.80 1.51 1ajrA1 ARG 266 HG2 -0.05 0.04 -0.43 -0.04 1.67 1.19 1ajrA1 ARG 266 HG3 -0.07 0.05 -0.10 -0.04 1.67 1.51 1ajrA1 ARG 266 HD2 0.00 0.19 0.13 -0.04 3.22 3.50 1ajrA1 ARG 266 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1ajrA1 VAL 267 H -0.06 0.11 -0.01 -0.55 8.24 7.72 1ajrA1 VAL 267 HA -0.21 0.32 0.88 -0.75 4.13 4.37 1ajrA1 VAL 267 HB -0.02 -0.12 0.01 -0.04 2.12 1.95 1ajrA1 VAL 267 HG13 -0.47 0.03 -0.21 -0.04 0.97 0.28 1ajrA1 VAL 267 HG23 -0.22 0.03 -0.26 -0.04 0.95 0.45 1ajrA1 GLY 268 H 0.00 0.62 0.37 -0.55 8.43 8.88 1ajrA1 GLY 268 HA2 0.27 0.14 0.70 -0.51 4.01 4.61 1ajrA1 GLY 268 HA3 0.10 0.08 0.01 -0.51 4.01 3.69 1ajrA1 ASN 269 H 0.19 0.57 0.27 -0.55 8.53 9.01 1ajrA1 ASN 269 HA 0.24 0.26 0.65 -0.75 4.76 5.16 1ajrA1 ASN 269 HB2 0.28 0.01 -0.26 -0.04 2.88 2.87 1ajrA1 ASN 269 HB3 0.17 -0.04 -0.08 -0.04 2.79 2.80 1ajrA1 ASN 269 HD21 -0.05 0.06 -0.17 -0.04 7.03 6.83 1ajrA1 ASN 269 HD22 -0.01 -0.03 -0.32 -0.04 7.74 7.34 1ajrA1 LEU 270 H 0.09 0.73 0.24 -0.55 8.37 8.89 1ajrA1 LEU 270 HA 0.05 0.19 1.02 -0.75 4.35 4.85 1ajrA1 LEU 270 HB2 0.06 -0.05 0.07 -0.04 1.64 1.69 1ajrA1 LEU 270 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.73 1ajrA1 LEU 270 HG -0.34 0.04 -0.39 -0.04 1.64 0.91 1ajrA1 LEU 270 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.70 1ajrA1 LEU 270 HD23 -0.38 0.01 -0.10 -0.04 0.89 0.38 1ajrA1 THR 271 H 0.01 0.77 0.31 -0.55 8.28 8.82 1ajrA1 THR 271 HA -0.04 0.27 0.97 -0.75 4.39 4.84 1ajrA1 THR 271 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1ajrA1 THR 271 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 1ajrA1 VAL 272 H -0.05 0.76 0.39 -0.55 8.24 8.80 1ajrA1 VAL 272 HA 0.11 0.26 1.02 -0.75 4.13 4.77 1ajrA1 VAL 272 HB -0.07 -0.10 0.08 -0.04 2.12 1.99 1ajrA1 VAL 272 HG13 0.16 0.01 -0.18 -0.04 0.97 0.91 1ajrA1 VAL 272 HG23 -0.51 0.01 -0.25 -0.04 0.95 0.16 1ajrA1 VAL 273 H 0.16 0.78 0.33 -0.55 8.24 8.96 1ajrA1 VAL 273 HA 0.05 0.26 1.06 -0.75 4.13 4.74 1ajrA1 VAL 273 HB 0.07 -0.07 0.13 -0.04 2.12 2.20 1ajrA1 VAL 273 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 1ajrA1 VAL 273 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.68 1ajrA1 ALA 274 H 0.05 0.71 0.27 -0.55 8.40 8.89 1ajrA1 ALA 274 HA 0.11 0.17 0.94 -0.75 4.34 4.80 1ajrA1 ALA 274 HB3 0.07 -0.02 0.01 -0.04 1.41 1.42 1ajrA1 LYS 275 H 0.08 0.09 0.17 -0.55 8.42 8.20 1ajrA1 LYS 275 HA 0.04 0.18 0.47 -0.75 4.32 4.25 1ajrA1 LYS 275 HB2 0.06 -0.02 0.18 -0.04 1.87 2.05 1ajrA1 LYS 275 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 1ajrA1 LYS 275 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1ajrA1 LYS 275 HG3 0.03 0.12 0.05 -0.04 1.46 1.62 1ajrA1 LYS 275 HD2 0.05 -0.03 0.04 -0.04 1.69 1.70 1ajrA1 LYS 275 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1ajrA1 LYS 275 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 1ajrA1 LYS 275 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1ajrA1 GLU 276 H 0.04 0.03 0.01 -0.55 8.60 8.14 1ajrA1 GLU 276 HA 0.01 0.34 0.81 -0.75 4.29 4.70 1ajrA1 GLU 276 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1ajrA1 GLU 276 HB3 0.02 0.04 -0.12 -0.04 1.99 1.89 1ajrA1 GLU 276 HG2 0.02 -0.33 -0.32 -0.04 2.34 1.66 1ajrA1 GLU 276 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 1ajrA1 PRO 277 HA 0.01 0.19 0.49 -0.51 4.44 4.62 1ajrA1 PRO 277 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 1ajrA1 PRO 277 HB3 -0.00 0.21 0.14 -0.04 2.02 2.33 1ajrA1 PRO 277 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1ajrA1 PRO 277 HG3 0.00 0.42 0.08 -0.04 2.03 2.49 1ajrA1 PRO 277 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 1ajrA1 PRO 277 HD3 0.01 0.25 0.24 -0.04 3.65 4.10 1ajrA1 ASP 278 H 0.00 0.15 -0.12 -0.55 8.40 7.88 1ajrA1 ASP 278 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1ajrA1 ASP 278 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 1ajrA1 ASP 278 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 1ajrA1 SER 279 H 0.01 0.17 -0.26 -0.55 8.46 7.84 1ajrA1 SER 279 HA 0.01 0.06 0.41 -0.75 4.49 4.21 1ajrA1 SER 279 HB2 0.04 0.14 0.11 -0.04 3.95 4.20 1ajrA1 SER 279 HB3 0.06 0.03 -0.05 -0.04 3.93 3.93 1ajrA1 ILE 280 H 0.01 0.33 -0.27 -0.55 8.25 7.77 1ajrA1 ILE 280 HA -0.01 -0.01 0.31 -0.75 4.18 3.72 1ajrA1 ILE 280 HB -0.00 0.27 0.06 -0.04 1.89 2.17 1ajrA1 ILE 280 HG12 0.02 0.02 -0.07 -0.04 1.49 1.41 1ajrA1 ILE 280 HG13 0.01 -0.01 -0.45 -0.04 1.21 0.71 1ajrA1 ILE 280 HG23 -0.02 0.01 -0.29 -0.04 0.93 0.59 1ajrA1 ILE 280 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.61 1ajrA1 LEU 281 H -0.01 0.36 -0.21 -0.55 8.37 7.96 1ajrA1 LEU 281 HA -0.02 0.01 0.43 -0.75 4.35 4.01 1ajrA1 LEU 281 HB2 -0.02 0.21 0.18 -0.04 1.64 1.96 1ajrA1 LEU 281 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1ajrA1 LEU 281 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1ajrA1 LEU 281 HD13 -0.01 0.05 0.01 -0.04 0.93 0.93 1ajrA1 LEU 281 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 1ajrA1 ARG 282 H -0.02 0.35 -0.17 -0.55 8.46 8.07 1ajrA1 ARG 282 HA -0.06 0.02 0.49 -0.75 4.34 4.04 1ajrA1 ARG 282 HB2 -0.04 0.08 0.16 -0.04 1.90 2.07 1ajrA1 ARG 282 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.70 1ajrA1 ARG 282 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.55 1ajrA1 ARG 282 HG3 -0.03 0.17 0.07 -0.04 1.67 1.84 1ajrA1 ARG 282 HD2 -0.06 -0.00 -0.00 -0.04 3.22 3.11 1ajrA1 ARG 282 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ajrA1 VAL 283 H -0.03 0.71 -0.03 -0.55 8.24 8.34 1ajrA1 VAL 283 HA 0.04 0.05 0.43 -0.75 4.13 3.89 1ajrA1 VAL 283 HB -0.07 0.05 0.09 -0.04 2.12 2.15 1ajrA1 VAL 283 HG13 -0.51 -0.01 -0.16 -0.04 0.97 0.25 1ajrA1 VAL 283 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 1ajrA1 LEU 284 H -0.06 0.72 -0.08 -0.55 8.37 8.41 1ajrA1 LEU 284 HA -0.07 -0.02 0.38 -0.75 4.35 3.89 1ajrA1 LEU 284 HB2 -0.03 0.14 0.14 -0.04 1.64 1.84 1ajrA1 LEU 284 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.52 1ajrA1 LEU 284 HG -0.05 0.18 0.05 -0.04 1.64 1.77 1ajrA1 LEU 284 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 1ajrA1 LEU 284 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.62 1ajrA1 SER 285 H -0.03 0.51 -0.31 -0.55 8.46 8.07 1ajrA1 SER 285 HA -0.01 -0.03 0.43 -0.75 4.49 4.12 1ajrA1 SER 285 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.90 1ajrA1 SER 285 HB3 -0.03 0.12 0.16 -0.04 3.93 4.13 1ajrA1 GLN 286 H -0.01 0.44 -0.24 -0.55 8.47 8.12 1ajrA1 GLN 286 HA 0.07 0.04 0.54 -0.75 4.36 4.26 1ajrA1 GLN 286 HB2 0.24 0.12 0.15 -0.04 2.15 2.62 1ajrA1 GLN 286 HB3 0.27 -0.03 0.04 -0.04 2.02 2.27 1ajrA1 GLN 286 HG2 -0.28 0.18 0.06 -0.04 2.40 2.32 1ajrA1 GLN 286 HG3 -1.09 -0.01 0.01 -0.04 2.39 1.26 1ajrA1 GLN 286 HE21 -0.15 -0.03 -0.02 -0.04 6.97 6.73 1ajrA1 GLN 286 HE22 -0.40 0.00 -0.02 -0.04 7.69 7.23 1ajrA1 MET 287 H 0.06 0.48 -0.08 -0.55 8.47 8.39 1ajrA1 MET 287 HA 0.12 0.04 0.36 -0.75 4.52 4.29 1ajrA1 MET 287 HB2 -0.02 0.14 0.11 -0.04 2.15 2.34 1ajrA1 MET 287 HB3 -0.02 -0.07 -0.04 -0.04 2.03 1.86 1ajrA1 MET 287 HG2 -0.13 0.30 -0.05 -0.04 2.63 2.71 1ajrA1 MET 287 HG3 -0.15 -0.07 -0.12 -0.04 2.56 2.17 1ajrA1 MET 287 HE3 -0.64 -0.01 -0.13 -0.04 2.10 1.28 1ajrA1 GLN 288 H 0.01 0.55 -0.23 -0.55 8.47 8.25 1ajrA1 GLN 288 HA -0.02 -0.01 0.39 -0.75 4.36 3.97 1ajrA1 GLN 288 HB2 -0.00 0.22 0.13 -0.04 2.15 2.46 1ajrA1 GLN 288 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1ajrA1 GLN 288 HG2 -0.00 -0.13 0.03 -0.04 2.40 2.26 1ajrA1 GLN 288 HG3 -0.00 0.16 0.05 -0.04 2.39 2.55 1ajrA1 GLN 288 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1ajrA1 GLN 288 HE22 0.00 -0.09 0.02 -0.04 7.69 7.58 1ajrA1 LYS 289 H 0.03 0.35 -0.32 -0.55 8.42 7.94 1ajrA1 LYS 289 HA -0.01 0.01 0.43 -0.75 4.32 3.99 1ajrA1 LYS 289 HB2 0.09 0.21 0.15 -0.04 1.87 2.28 1ajrA1 LYS 289 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1ajrA1 LYS 289 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 1ajrA1 LYS 289 HG3 0.03 0.02 0.09 -0.04 1.46 1.56 1ajrA1 LYS 289 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1ajrA1 LYS 289 HD3 0.11 0.04 0.08 -0.04 1.68 1.87 1ajrA1 LYS 289 HE2 0.08 -0.00 0.01 -0.04 2.99 3.04 1ajrA1 LYS 289 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 1ajrA1 ILE 290 H 0.03 0.35 -0.25 -0.55 8.25 7.83 1ajrA1 ILE 290 HA -0.04 0.07 0.42 -0.75 4.18 3.88 1ajrA1 ILE 290 HB 0.01 0.08 0.15 -0.04 1.89 2.09 1ajrA1 ILE 290 HG12 0.06 0.01 -0.05 -0.04 1.49 1.47 1ajrA1 ILE 290 HG13 0.15 0.10 0.01 -0.04 1.21 1.43 1ajrA1 ILE 290 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1ajrA1 ILE 290 HD13 0.26 -0.02 -0.15 -0.04 0.88 0.94 1ajrA1 VAL 291 H -0.14 0.60 -0.05 -0.55 8.24 8.10 1ajrA1 VAL 291 HA -0.76 -0.03 0.40 -0.75 4.13 2.98 1ajrA1 VAL 291 HB -0.15 0.08 0.11 -0.04 2.12 2.12 1ajrA1 VAL 291 HG13 -0.31 0.07 -0.29 -0.04 0.97 0.39 1ajrA1 VAL 291 HG23 -0.18 0.01 -0.03 -0.04 0.95 0.70 1ajrA1 ARG 292 H -0.13 0.63 -0.17 -0.55 8.46 8.24 1ajrA1 ARG 292 HA -0.10 0.08 0.45 -0.75 4.34 4.02 1ajrA1 ARG 292 HB2 -0.06 0.14 0.19 -0.04 1.90 2.13 1ajrA1 ARG 292 HB3 -0.06 0.15 0.14 -0.04 1.80 1.99 1ajrA1 ARG 292 HG2 -0.04 -0.01 -0.05 -0.04 1.67 1.53 1ajrA1 ARG 292 HG3 -0.06 -0.04 0.12 -0.04 1.67 1.65 1ajrA1 ARG 292 HD2 -0.04 -0.06 0.02 -0.04 3.22 3.11 1ajrA1 ARG 292 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.17 1ajrA1 VAL 293 H -0.13 0.34 -0.52 -0.55 8.24 7.39 1ajrA1 VAL 293 HA -0.05 0.04 0.46 -0.75 4.13 3.82 1ajrA1 VAL 293 HB -0.06 0.20 0.12 -0.04 2.12 2.34 1ajrA1 VAL 293 HG13 -0.06 0.03 0.01 -0.04 0.97 0.91 1ajrA1 VAL 293 HG23 -0.03 -0.03 -0.00 -0.04 0.95 0.85 1ajrA1 THR 294 H -0.24 0.40 -0.34 -0.55 8.28 7.55 1ajrA1 THR 294 HA -0.06 0.18 0.96 -0.75 4.39 4.72 1ajrA1 THR 294 HB -0.81 -0.10 0.13 -0.04 4.32 3.51 1ajrA1 THR 294 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.08 1ajrA1 TRP 295 H -0.48 0.37 0.20 -0.55 7.97 7.52 1ajrA1 TRP 295 HA 0.01 0.22 0.87 -0.75 4.62 4.96 1ajrA1 TRP 295 HB2 0.01 0.03 0.15 -0.04 3.23 3.38 1ajrA1 TRP 295 HB3 0.01 -0.01 -0.04 -0.04 3.23 3.15 1ajrA1 TRP 295 HD1 0.01 0.01 -0.66 -0.04 7.22 6.53 1ajrA1 TRP 295 HE1 0.01 0.12 -0.18 -0.04 10.20 10.11 1ajrA1 TRP 295 HE3 0.02 0.07 -0.11 -0.04 7.59 7.53 1ajrA1 TRP 295 HZ2 0.03 0.13 -0.00 -0.04 7.44 7.56 1ajrA1 TRP 295 HZ3 0.04 0.01 -0.00 -0.04 7.13 7.13 1ajrA1 TRP 295 HH2 0.05 0.05 -0.05 -0.04 7.19 7.19 1ajrA1 SER 296 H -0.11 0.34 0.04 -0.55 8.46 8.18 1ajrA1 SER 296 HA -0.05 0.12 0.47 -0.75 4.49 4.28 1ajrA1 SER 296 HB2 0.03 -0.01 -0.23 -0.04 3.95 3.70 1ajrA1 SER 296 HB3 0.05 0.07 0.31 -0.04 3.93 4.32 1ajrA1 ASN 297 H 0.27 0.73 0.07 -0.55 8.53 9.05 1ajrA1 ASN 297 HA 0.22 0.18 0.40 -0.75 4.76 4.80 1ajrA1 ASN 297 HB2 0.12 0.06 -0.06 -0.04 2.88 2.95 1ajrA1 ASN 297 HB3 0.04 -0.00 -0.05 -0.04 2.79 2.73 1ajrA1 ASN 297 HD21 -0.62 -0.05 -0.08 -0.04 7.03 6.23 1ajrA1 ASN 297 HD22 -0.21 0.06 -0.25 -0.04 7.74 7.29 1ajrA1 PRO 298 HA -0.17 0.15 0.60 -0.51 4.44 4.50 1ajrA1 PRO 298 HB2 -0.15 0.03 -0.03 -0.04 2.28 2.08 1ajrA1 PRO 298 HB3 -0.00 0.06 -0.13 -0.04 2.02 1.91 1ajrA1 PRO 298 HG2 0.00 -0.10 -0.05 -0.04 2.03 1.84 1ajrA1 PRO 298 HG3 0.09 0.02 -0.12 -0.04 2.03 1.98 1ajrA1 PRO 298 HD2 0.11 0.11 0.06 -0.04 3.68 3.92 1ajrA1 PRO 298 HD3 0.22 0.40 0.10 -0.04 3.65 4.33 1ajrA1 PRO 299 HA -0.04 0.11 0.57 -0.51 4.44 4.56 1ajrA1 PRO 299 HB2 -0.10 -0.12 0.08 -0.04 2.28 2.09 1ajrA1 PRO 299 HB3 -0.09 0.10 0.13 -0.04 2.02 2.12 1ajrA1 PRO 299 HG2 -0.20 0.04 0.10 -0.04 2.03 1.93 1ajrA1 PRO 299 HG3 -0.18 0.07 0.09 -0.04 2.03 1.97 1ajrA1 PRO 299 HD2 -0.29 0.09 0.18 -0.04 3.68 3.61 1ajrA1 PRO 299 HD3 -0.29 0.21 0.21 -0.04 3.65 3.73 1ajrA1 ALA 300 H -0.04 0.15 0.19 -0.55 8.40 8.16 1ajrA1 ALA 300 HA -0.11 0.16 0.81 -0.75 4.34 4.45 1ajrA1 ALA 300 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1ajrA1 GLN 301 H -0.06 0.14 0.08 -0.55 8.47 8.09 1ajrA1 GLN 301 HA -0.07 0.11 0.31 -0.75 4.36 3.95 1ajrA1 GLN 301 HB2 -0.03 0.07 0.13 -0.04 2.15 2.27 1ajrA1 GLN 301 HB3 -0.07 -0.02 0.12 -0.04 2.02 2.01 1ajrA1 GLN 301 HG2 -0.04 0.05 -0.03 -0.04 2.40 2.33 1ajrA1 GLN 301 HG3 -0.07 -0.04 -0.26 -0.04 2.39 1.98 1ajrA1 GLN 301 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.95 1ajrA1 GLN 301 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 1ajrA1 GLY 302 H -0.15 0.21 -0.11 -0.55 8.43 7.83 1ajrA1 GLY 302 HA2 -0.19 0.06 0.37 -0.51 4.01 3.74 1ajrA1 GLY 302 HA3 -0.22 0.13 0.19 -0.51 4.01 3.60 1ajrA1 ALA 303 H -0.35 0.23 -0.26 -0.55 8.40 7.48 1ajrA1 ALA 303 HA -0.83 0.01 0.39 -0.75 4.34 3.16 1ajrA1 ALA 303 HB3 -0.56 0.05 0.09 -0.04 1.41 0.96 1ajrA1 ARG 304 H -0.20 0.66 -0.15 -0.55 8.46 8.22 1ajrA1 ARG 304 HA -0.10 -0.03 0.44 -0.75 4.34 3.89 1ajrA1 ARG 304 HB2 -0.11 0.16 0.09 -0.04 1.90 2.01 1ajrA1 ARG 304 HB3 -0.08 -0.02 -0.04 -0.04 1.80 1.61 1ajrA1 ARG 304 HG2 -0.07 -0.08 0.02 -0.04 1.67 1.49 1ajrA1 ARG 304 HG3 -0.10 0.18 0.03 -0.04 1.67 1.74 1ajrA1 ARG 304 HD2 -0.07 -0.02 -0.12 -0.04 3.22 2.97 1ajrA1 ARG 304 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.09 1ajrA1 ILE 305 H -0.19 0.47 -0.18 -0.55 8.25 7.80 1ajrA1 ILE 305 HA -0.11 0.04 0.42 -0.75 4.18 3.78 1ajrA1 ILE 305 HB -0.22 0.11 0.15 -0.04 1.89 1.88 1ajrA1 ILE 305 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 1ajrA1 ILE 305 HG13 -0.11 0.15 0.04 -0.04 1.21 1.25 1ajrA1 ILE 305 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1ajrA1 ILE 305 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 1ajrA1 VAL 306 H -0.41 0.53 -0.09 -0.55 8.24 7.71 1ajrA1 VAL 306 HA -0.87 0.03 0.44 -0.75 4.13 2.97 1ajrA1 VAL 306 HB -0.44 0.04 0.10 -0.04 2.12 1.78 1ajrA1 VAL 306 HG13 -0.96 -0.01 -0.17 -0.04 0.97 -0.21 1ajrA1 VAL 306 HG23 -1.41 0.02 -0.02 -0.04 0.95 -0.50 1ajrA1 ALA 307 H -0.13 0.72 -0.08 -0.55 8.40 8.37 1ajrA1 ALA 307 HA -0.08 0.03 0.28 -0.75 4.34 3.82 1ajrA1 ALA 307 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1ajrA1 ARG 308 H -0.09 0.55 -0.29 -0.55 8.46 8.08 1ajrA1 ARG 308 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1ajrA1 ARG 308 HB2 -0.05 0.14 0.15 -0.04 1.90 2.09 1ajrA1 ARG 308 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 1ajrA1 ARG 308 HG2 -0.03 -0.06 0.01 -0.04 1.67 1.55 1ajrA1 ARG 308 HG3 -0.05 0.13 0.05 -0.04 1.67 1.75 1ajrA1 ARG 308 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1ajrA1 ARG 308 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.10 1ajrA1 THR 309 H -0.07 0.49 -0.21 -0.55 8.28 7.95 1ajrA1 THR 309 HA 0.06 -0.03 0.39 -0.75 4.39 4.06 1ajrA1 THR 309 HB 0.02 0.08 0.06 -0.04 4.32 4.45 1ajrA1 THR 309 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 1ajrA1 LEU 310 H -0.02 0.62 -0.10 -0.55 8.37 8.32 1ajrA1 LEU 310 HA 0.39 0.02 0.43 -0.75 4.35 4.43 1ajrA1 LEU 310 HB2 -0.04 0.08 -0.00 -0.04 1.64 1.64 1ajrA1 LEU 310 HB3 0.07 -0.02 -0.03 -0.04 1.64 1.62 1ajrA1 LEU 310 HG -0.14 0.12 -0.03 -0.04 1.64 1.55 1ajrA1 LEU 310 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1ajrA1 LEU 310 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.84 1ajrA1 SER 311 H 0.02 0.33 -0.42 -0.55 8.46 7.84 1ajrA1 SER 311 HA -0.01 0.13 0.70 -0.75 4.49 4.56 1ajrA1 SER 311 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 1ajrA1 SER 311 HB3 -0.02 -0.00 0.01 -0.04 3.93 3.88 1ajrA1 ASP 312 H 0.08 0.30 -0.33 -0.55 8.40 7.90 1ajrA1 ASP 312 HA 0.04 0.19 0.82 -0.75 4.63 4.92 1ajrA1 ASP 312 HB2 0.04 0.09 0.05 -0.04 2.71 2.84 1ajrA1 ASP 312 HB3 0.07 0.07 0.23 -0.04 2.70 3.03 1ajrA1 PRO 313 HA 0.13 0.10 0.38 -0.51 4.44 4.54 1ajrA1 PRO 313 HB2 0.05 -0.00 0.07 -0.04 2.28 2.35 1ajrA1 PRO 313 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 1ajrA1 PRO 313 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ajrA1 PRO 313 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 1ajrA1 PRO 313 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 1ajrA1 PRO 313 HD3 0.02 0.47 0.31 -0.04 3.65 4.41 1ajrA1 GLU 314 H 0.09 0.15 -0.18 -0.55 8.60 8.10 1ajrA1 GLU 314 HA 0.12 0.10 0.47 -0.75 4.29 4.22 1ajrA1 GLU 314 HB2 0.06 0.05 0.07 -0.04 2.09 2.22 1ajrA1 GLU 314 HB3 0.06 -0.00 0.10 -0.04 1.99 2.10 1ajrA1 GLU 314 HG2 0.08 0.03 -0.42 -0.04 2.34 1.99 1ajrA1 GLU 314 HG3 0.06 0.01 -0.08 -0.04 2.34 2.29 1ajrA1 LEU 315 H 0.13 0.16 -0.13 -0.55 8.37 7.98 1ajrA1 LEU 315 HA 0.12 0.01 0.58 -0.75 4.35 4.31 1ajrA1 LEU 315 HB2 0.12 0.24 0.23 -0.04 1.64 2.19 1ajrA1 LEU 315 HB3 0.10 -0.05 0.07 -0.04 1.64 1.72 1ajrA1 LEU 315 HG 0.07 -0.09 0.03 -0.04 1.64 1.61 1ajrA1 LEU 315 HD13 0.04 0.04 -0.05 -0.04 0.93 0.92 1ajrA1 LEU 315 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 1ajrA1 PHE 316 H 0.31 0.75 -0.01 -0.55 8.34 8.84 1ajrA1 PHE 316 HA 0.29 -0.01 0.34 -0.75 4.62 4.49 1ajrA1 PHE 316 HB2 0.14 0.20 0.07 -0.04 3.15 3.51 1ajrA1 PHE 316 HB3 0.15 0.02 0.10 -0.04 3.06 3.28 1ajrA1 PHE 316 HD2 0.20 0.03 -0.11 -0.04 7.28 7.35 1ajrA1 PHE 316 HE2 0.23 -0.02 -0.04 -0.04 7.38 7.51 1ajrA1 PHE 316 HZ 0.16 -0.06 -0.03 -0.04 7.32 7.36 1ajrA1 HIS 317 H 0.39 0.48 -0.25 -0.55 8.41 8.48 1ajrA1 HIS 317 HA 0.09 -0.00 0.43 -0.75 4.63 4.39 1ajrA1 HIS 317 HB2 0.17 0.06 0.14 -0.04 3.26 3.59 1ajrA1 HIS 317 HB3 0.11 0.09 0.16 -0.04 3.20 3.51 1ajrA1 HIS 317 HD2 0.04 0.02 -0.16 -0.04 6.97 6.82 1ajrA1 HIS 317 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 1ajrA1 GLU 318 H 0.17 0.47 -0.17 -0.55 8.60 8.53 1ajrA1 GLU 318 HA 0.00 0.03 0.46 -0.75 4.29 4.02 1ajrA1 GLU 318 HB2 0.10 0.08 0.17 -0.04 2.09 2.40 1ajrA1 GLU 318 HB3 0.09 0.11 0.18 -0.04 1.99 2.34 1ajrA1 GLU 318 HG2 0.04 -0.11 -0.16 -0.04 2.34 2.06 1ajrA1 GLU 318 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 1ajrA1 TRP 319 H 0.13 0.65 -0.23 -0.55 7.97 7.98 1ajrA1 TRP 319 HA -0.21 -0.09 0.45 -0.75 4.62 4.01 1ajrA1 TRP 319 HB2 -0.18 -0.02 0.07 -0.04 3.23 3.06 1ajrA1 TRP 319 HB3 -0.33 0.19 0.16 -0.04 3.23 3.21 1ajrA1 TRP 319 HD1 -0.49 -0.12 0.06 -0.04 7.22 6.64 1ajrA1 TRP 319 HE1 -0.83 0.44 0.09 -0.04 10.20 9.85 1ajrA1 TRP 319 HE3 -0.68 0.09 -0.03 -0.04 7.59 6.93 1ajrA1 TRP 319 HZ2 -0.15 0.00 -0.14 -0.04 7.44 7.12 1ajrA1 TRP 319 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.01 1ajrA1 TRP 319 HH2 0.13 -0.01 -0.09 -0.04 7.19 7.18 1ajrA1 THR 320 H -0.37 0.69 -0.02 -0.55 8.28 8.04 1ajrA1 THR 320 HA -0.93 -0.02 0.48 -0.75 4.39 3.17 1ajrA1 THR 320 HB -0.38 -0.07 0.12 -0.04 4.32 3.95 1ajrA1 THR 320 HG23 -0.72 0.05 0.06 -0.04 1.22 0.57 1ajrA1 GLY 321 H -0.31 0.45 -0.31 -0.55 8.43 7.71 1ajrA1 GLY 321 HA2 -0.19 0.03 0.48 -0.51 4.01 3.81 1ajrA1 GLY 321 HA3 -0.16 0.08 0.33 -0.51 4.01 3.75 1ajrA1 ASN 322 H -0.16 0.45 -0.05 -0.55 8.53 8.22 1ajrA1 ASN 322 HA 0.21 0.01 0.46 -0.75 4.76 4.68 1ajrA1 ASN 322 HB2 -0.09 0.16 0.22 -0.04 2.88 3.14 1ajrA1 ASN 322 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 1ajrA1 ASN 322 HD21 0.06 -0.05 0.04 -0.04 7.03 7.04 1ajrA1 ASN 322 HD22 0.12 -0.01 -0.00 -0.04 7.74 7.81 1ajrA1 VAL 323 H -0.46 0.56 -0.10 -0.55 8.24 7.69 1ajrA1 VAL 323 HA -0.22 0.01 0.47 -0.75 4.13 3.64 1ajrA1 VAL 323 HB -0.73 0.13 0.16 -0.04 2.12 1.63 1ajrA1 VAL 323 HG13 -0.33 -0.04 -0.31 -0.04 0.97 0.25 1ajrA1 VAL 323 HG23 -1.00 0.02 0.03 -0.04 0.95 -0.03 1ajrA1 LYS 324 H -0.27 0.53 -0.09 -0.55 8.42 8.04 1ajrA1 LYS 324 HA -0.19 0.00 0.53 -0.75 4.32 3.90 1ajrA1 LYS 324 HB2 -0.18 0.12 0.23 -0.04 1.87 2.00 1ajrA1 LYS 324 HB3 -0.15 0.07 0.19 -0.04 1.79 1.86 1ajrA1 LYS 324 HG2 -0.10 -0.02 -0.07 -0.04 1.46 1.23 1ajrA1 LYS 324 HG3 -0.12 -0.06 0.15 -0.04 1.46 1.39 1ajrA1 LYS 324 HD2 -0.10 0.05 0.06 -0.04 1.69 1.65 1ajrA1 LYS 324 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.57 1ajrA1 LYS 324 HE2 -0.07 0.02 0.03 -0.04 2.99 2.92 1ajrA1 LYS 324 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1ajrA1 THR 325 H -0.12 0.52 -0.19 -0.55 8.28 7.94 1ajrA1 THR 325 HA -0.13 -0.00 0.44 -0.75 4.39 3.94 1ajrA1 THR 325 HB -0.04 0.20 0.20 -0.04 4.32 4.64 1ajrA1 THR 325 HG23 -0.37 -0.03 -0.07 -0.04 1.22 0.72 1ajrA1 MET 326 H -0.21 0.42 -0.19 -0.55 8.47 7.94 1ajrA1 MET 326 HA -0.38 0.01 0.46 -0.75 4.52 3.85 1ajrA1 MET 326 HB2 -0.48 0.14 0.16 -0.04 2.15 1.93 1ajrA1 MET 326 HB3 -0.83 -0.07 0.01 -0.04 2.03 1.11 1ajrA1 MET 326 HG2 -0.80 -0.06 0.00 -0.04 2.63 1.74 1ajrA1 MET 326 HG3 0.03 0.28 0.11 -0.04 2.56 2.94 1ajrA1 MET 326 HE3 0.13 -0.01 -0.07 -0.04 2.10 2.11 1ajrA1 ALA 327 H -0.33 0.57 -0.00 -0.55 8.40 8.09 1ajrA1 ALA 327 HA -0.34 0.08 0.46 -0.75 4.34 3.79 1ajrA1 ALA 327 HB3 -0.21 0.02 -0.03 -0.04 1.41 1.15 1ajrA1 ASP 328 H -0.16 0.78 -0.10 -0.55 8.40 8.38 1ajrA1 ASP 328 HA -0.08 0.00 0.44 -0.75 4.63 4.23 1ajrA1 ASP 328 HB2 -0.11 0.12 0.18 -0.04 2.71 2.85 1ajrA1 ASP 328 HB3 -0.08 -0.07 0.03 -0.04 2.70 2.54 1ajrA1 ARG 329 H -0.10 0.52 -0.15 -0.55 8.46 8.18 1ajrA1 ARG 329 HA -0.06 -0.03 0.47 -0.75 4.34 3.97 1ajrA1 ARG 329 HB2 -0.07 -0.08 0.16 -0.04 1.90 1.87 1ajrA1 ARG 329 HB3 0.00 0.16 0.24 -0.04 1.80 2.16 1ajrA1 ARG 329 HG2 0.02 0.06 -0.07 -0.04 1.67 1.64 1ajrA1 ARG 329 HG3 -0.05 -0.05 -0.05 -0.04 1.67 1.47 1ajrA1 ARG 329 HD2 -0.10 -0.11 0.06 -0.04 3.22 3.03 1ajrA1 ARG 329 HD3 -0.08 -0.06 0.07 -0.04 3.22 3.11 1ajrA1 ILE 330 H -0.07 0.42 -0.28 -0.55 8.25 7.78 1ajrA1 ILE 330 HA -0.03 0.04 0.42 -0.75 4.18 3.85 1ajrA1 ILE 330 HB -0.10 0.15 0.13 -0.04 1.89 2.04 1ajrA1 ILE 330 HG12 0.03 -0.09 -0.07 -0.04 1.49 1.32 1ajrA1 ILE 330 HG13 0.03 0.13 0.06 -0.04 1.21 1.39 1ajrA1 ILE 330 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 1ajrA1 ILE 330 HD13 -0.08 -0.04 -0.13 -0.04 0.88 0.59 1ajrA1 LEU 331 H -0.06 0.59 0.00 -0.55 8.37 8.35 1ajrA1 LEU 331 HA -0.03 0.09 0.50 -0.75 4.35 4.16 1ajrA1 LEU 331 HB2 -0.05 0.07 0.19 -0.04 1.64 1.81 1ajrA1 LEU 331 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1ajrA1 LEU 331 HG -0.06 0.13 0.12 -0.04 1.64 1.78 1ajrA1 LEU 331 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.76 1ajrA1 LEU 331 HD23 -0.02 -0.01 0.10 -0.04 0.89 0.92 1ajrA1 SER 332 H -0.05 0.60 -0.20 -0.55 8.46 8.27 1ajrA1 SER 332 HA -0.03 -0.02 0.50 -0.75 4.49 4.18 1ajrA1 SER 332 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.94 1ajrA1 SER 332 HB3 -0.05 0.17 0.22 -0.04 3.93 4.23 1ajrA1 MET 333 H -0.04 0.53 -0.15 -0.55 8.47 8.28 1ajrA1 MET 333 HA -0.03 -0.06 0.39 -0.75 4.52 4.06 1ajrA1 MET 333 HB2 -0.03 0.13 0.15 -0.04 2.15 2.36 1ajrA1 MET 333 HB3 -0.03 -0.09 0.05 -0.04 2.03 1.93 1ajrA1 MET 333 HG2 -0.04 0.25 0.09 -0.04 2.63 2.88 1ajrA1 MET 333 HG3 -0.05 0.20 0.00 -0.04 2.56 2.67 1ajrA1 MET 333 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 1ajrA1 ARG 334 H -0.02 0.59 -0.14 -0.55 8.46 8.34 1ajrA1 ARG 334 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1ajrA1 ARG 334 HB2 -0.01 0.02 0.24 -0.04 1.90 2.11 1ajrA1 ARG 334 HB3 0.01 0.09 0.02 -0.04 1.80 1.87 1ajrA1 ARG 334 HG2 0.01 -0.06 0.05 -0.04 1.67 1.62 1ajrA1 ARG 334 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 1ajrA1 ARG 334 HD2 0.00 -0.13 0.00 -0.04 3.22 3.05 1ajrA1 ARG 334 HD3 0.02 0.22 0.08 -0.04 3.22 3.51 1ajrA1 SER 335 H -0.02 0.71 -0.06 -0.55 8.46 8.55 1ajrA1 SER 335 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 1ajrA1 SER 335 HB2 -0.01 -0.08 0.03 -0.04 3.95 3.85 1ajrA1 SER 335 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.99 1ajrA1 GLU 336 H -0.02 0.58 -0.19 -0.55 8.60 8.41 1ajrA1 GLU 336 HA -0.03 -0.01 0.36 -0.75 4.29 3.86 1ajrA1 GLU 336 HB2 -0.03 0.10 0.13 -0.04 2.09 2.25 1ajrA1 GLU 336 HB3 -0.03 -0.08 -0.05 -0.04 1.99 1.78 1ajrA1 GLU 336 HG2 -0.03 0.32 0.03 -0.04 2.34 2.62 1ajrA1 GLU 336 HG3 -0.03 -0.09 -0.03 -0.04 2.34 2.16 1ajrA1 LEU 337 H -0.04 0.78 -0.04 -0.55 8.37 8.52 1ajrA1 LEU 337 HA -0.08 -0.02 0.48 -0.75 4.35 3.98 1ajrA1 LEU 337 HB2 -0.05 0.01 0.13 -0.04 1.64 1.70 1ajrA1 LEU 337 HB3 -0.04 0.11 0.14 -0.04 1.64 1.81 1ajrA1 LEU 337 HG -0.15 -0.02 -0.13 -0.04 1.64 1.31 1ajrA1 LEU 337 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 1ajrA1 LEU 337 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1ajrA1 ARG 338 H -0.03 0.64 -0.18 -0.55 8.46 8.33 1ajrA1 ARG 338 HA -0.04 0.02 0.35 -0.75 4.34 3.92 1ajrA1 ARG 338 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 1ajrA1 ARG 338 HB3 0.01 0.09 0.10 -0.04 1.80 1.96 1ajrA1 ARG 338 HG2 0.06 -0.03 -0.32 -0.04 1.67 1.34 1ajrA1 ARG 338 HG3 0.15 -0.03 -0.05 -0.04 1.67 1.71 1ajrA1 ARG 338 HD2 0.08 0.02 -0.03 -0.04 3.22 3.25 1ajrA1 ARG 338 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 1ajrA1 ALA 339 H -0.02 0.65 -0.10 -0.55 8.40 8.37 1ajrA1 ALA 339 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 1ajrA1 ALA 339 HB3 -0.02 0.01 0.12 -0.04 1.41 1.49 1ajrA1 ARG 340 H -0.07 0.68 -0.12 -0.55 8.46 8.41 1ajrA1 ARG 340 HA -0.07 0.00 0.46 -0.75 4.34 3.98 1ajrA1 ARG 340 HB2 -0.09 0.11 0.15 -0.04 1.90 2.03 1ajrA1 ARG 340 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.63 1ajrA1 ARG 340 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.53 1ajrA1 ARG 340 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 1ajrA1 ARG 340 HD2 -0.05 0.06 -0.12 -0.04 3.22 3.07 1ajrA1 ARG 340 HD3 -0.04 -0.09 -0.16 -0.04 3.22 2.89 1ajrA1 LEU 341 H -0.17 0.66 -0.09 -0.55 8.37 8.23 1ajrA1 LEU 341 HA -0.25 0.04 0.39 -0.75 4.35 3.77 1ajrA1 LEU 341 HB2 -0.45 0.11 0.16 -0.04 1.64 1.42 1ajrA1 LEU 341 HB3 -0.98 -0.01 -0.01 -0.04 1.64 0.60 1ajrA1 LEU 341 HG -0.35 0.07 0.07 -0.04 1.64 1.39 1ajrA1 LEU 341 HD13 -1.11 -0.02 -0.07 -0.04 0.93 -0.31 1ajrA1 LEU 341 HD23 -0.41 -0.02 0.01 -0.04 0.89 0.43 1ajrA1 GLU 342 H -0.08 0.46 -0.31 -0.55 8.60 8.12 1ajrA1 GLU 342 HA 0.05 0.11 0.70 -0.75 4.29 4.39 1ajrA1 GLU 342 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 1ajrA1 GLU 342 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1ajrA1 GLU 342 HG2 0.19 -0.00 0.03 -0.04 2.34 2.52 1ajrA1 GLU 342 HG3 0.14 0.05 -0.02 -0.04 2.34 2.47 1ajrA1 ALA 343 H -0.04 0.60 -0.00 -0.55 8.40 8.40 1ajrA1 ALA 343 HA -0.02 0.00 0.44 -0.75 4.34 4.02 1ajrA1 ALA 343 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.45 1ajrA1 LEU 344 H -0.08 0.38 -0.48 -0.55 8.37 7.64 1ajrA1 LEU 344 HA -0.17 -0.00 0.42 -0.75 4.35 3.84 1ajrA1 LEU 344 HB2 -0.14 0.15 0.10 -0.04 1.64 1.71 1ajrA1 LEU 344 HB3 -0.29 -0.02 -0.06 -0.04 1.64 1.24 1ajrA1 LEU 344 HG -0.18 -0.05 -0.14 -0.04 1.64 1.24 1ajrA1 LEU 344 HD13 -0.47 -0.02 0.01 -0.04 0.93 0.41 1ajrA1 LEU 344 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1ajrA1 LYS 345 H 0.00 0.37 -0.84 -0.55 8.42 7.40 1ajrA1 LYS 345 HA 0.08 0.06 0.32 -0.75 4.32 4.02 1ajrA1 LYS 345 HB2 0.05 0.04 -0.19 -0.04 1.87 1.73 1ajrA1 LYS 345 HB3 0.08 -0.08 0.20 -0.04 1.79 1.95 1ajrA1 LYS 345 HG2 0.04 -0.11 0.01 -0.04 1.46 1.36 1ajrA1 LYS 345 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 1ajrA1 LYS 345 HD2 0.00 0.17 -0.20 -0.04 1.69 1.62 1ajrA1 LYS 345 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.52 1ajrA1 LYS 345 HE2 0.02 -0.13 0.02 -0.04 2.99 2.86 1ajrA1 LYS 345 HE3 0.02 0.08 0.05 -0.04 2.99 3.09 1ajrA1 THR 346 H 0.11 0.42 0.03 -0.55 8.28 8.29 1ajrA1 THR 346 HA 0.23 0.11 0.52 -0.75 4.39 4.49 1ajrA1 THR 346 HB -0.06 -0.08 -0.04 -0.04 4.32 4.10 1ajrA1 THR 346 HG23 0.10 0.03 -0.07 -0.04 1.22 1.25 1ajrA1 PRO 347 HA 0.12 -0.03 0.49 -0.51 4.44 4.52 1ajrA1 PRO 347 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.26 1ajrA1 PRO 347 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1ajrA1 PRO 347 HG2 0.02 0.10 0.01 -0.04 2.03 2.11 1ajrA1 PRO 347 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 1ajrA1 PRO 347 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1ajrA1 PRO 347 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 1ajrA1 GLY 348 H 0.04 0.02 0.16 -0.55 8.43 8.10 1ajrA1 GLY 348 HA2 -0.15 -0.07 0.35 -0.51 4.01 3.63 1ajrA1 GLY 348 HA3 -0.30 0.21 0.67 -0.51 4.01 4.08 1ajrA1 THR 349 H -0.38 0.15 0.17 -0.55 8.28 7.68 1ajrA1 THR 349 HA -0.09 0.09 0.70 -0.75 4.39 4.34 1ajrA1 THR 349 HB -0.09 0.03 0.08 -0.04 4.32 4.30 1ajrA1 THR 349 HG23 -0.20 0.02 0.12 -0.04 1.22 1.12 1ajrA1 TRP 350 H 0.17 0.15 0.15 -0.55 7.97 7.89 1ajrA1 TRP 350 HA 0.19 0.25 0.87 -0.75 4.62 5.18 1ajrA1 TRP 350 HB2 0.03 0.03 0.03 -0.04 3.23 3.28 1ajrA1 TRP 350 HB3 -0.02 -0.04 0.14 -0.04 3.23 3.27 1ajrA1 TRP 350 HD1 0.05 0.03 -0.18 -0.04 7.22 7.08 1ajrA1 TRP 350 HE1 0.05 0.20 -0.63 -0.04 10.20 9.78 1ajrA1 TRP 350 HE3 -0.00 -0.14 0.03 -0.04 7.59 7.44 1ajrA1 TRP 350 HZ2 0.04 0.16 -0.10 -0.04 7.44 7.50 1ajrA1 TRP 350 HZ3 0.15 0.02 0.00 -0.04 7.13 7.26 1ajrA1 TRP 350 HH2 0.07 -0.07 -0.09 -0.04 7.19 7.05 1ajrA1 ASN 351 H 0.14 0.14 0.02 -0.55 8.53 8.28 1ajrA1 ASN 351 HA 0.10 0.12 0.43 -0.75 4.76 4.66 1ajrA1 ASN 351 HB2 0.06 0.03 0.08 -0.04 2.88 3.01 1ajrA1 ASN 351 HB3 0.07 0.03 0.11 -0.04 2.79 2.96 1ajrA1 ASN 351 HD21 0.03 0.08 -0.04 -0.04 7.03 7.06 1ajrA1 ASN 351 HD22 0.08 0.02 -0.31 -0.04 7.74 7.49 1ajrA1 HIS 352 H 0.32 0.15 -0.36 -0.55 8.41 7.97 1ajrA1 HIS 352 HA 0.10 0.03 0.40 -0.75 4.63 4.40 1ajrA1 HIS 352 HB2 0.22 0.03 0.08 -0.04 3.26 3.56 1ajrA1 HIS 352 HB3 0.08 0.11 0.14 -0.04 3.20 3.48 1ajrA1 HIS 352 HD2 0.32 0.12 -0.06 -0.04 6.97 7.30 1ajrA1 HIS 352 HE1 -0.48 0.10 0.14 -0.04 7.75 7.46 1ajrA1 ILE 353 H -0.20 0.37 -0.32 -0.55 8.25 7.54 1ajrA1 ILE 353 HA -0.04 0.06 0.32 -0.75 4.18 3.77 1ajrA1 ILE 353 HB 0.02 0.10 0.09 -0.04 1.89 2.06 1ajrA1 ILE 353 HG12 -0.30 -0.06 0.07 -0.04 1.49 1.16 1ajrA1 ILE 353 HG13 0.13 0.00 0.02 -0.04 1.21 1.32 1ajrA1 ILE 353 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1ajrA1 ILE 353 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1ajrA1 THR 354 H 0.04 0.20 -0.43 -0.55 8.28 7.55 1ajrA1 THR 354 HA 0.03 0.12 0.66 -0.75 4.39 4.44 1ajrA1 THR 354 HB 0.05 -0.02 0.09 -0.04 4.32 4.41 1ajrA1 THR 354 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1ajrA1 ASP 355 H 0.08 0.23 0.03 -0.55 8.40 8.19 1ajrA1 ASP 355 HA 0.05 0.01 0.55 -0.75 4.63 4.49 1ajrA1 ASP 355 HB2 0.11 0.01 0.13 -0.04 2.71 2.92 1ajrA1 ASP 355 HB3 0.07 -0.09 0.06 -0.04 2.70 2.70 1ajrA1 GLN 356 H 0.10 0.33 -0.20 -0.55 8.47 8.15 1ajrA1 GLN 356 HA 0.13 0.07 0.57 -0.75 4.36 4.39 1ajrA1 GLN 356 HB2 0.11 0.07 0.03 -0.04 2.15 2.32 1ajrA1 GLN 356 HB3 0.12 0.01 0.03 -0.04 2.02 2.14 1ajrA1 GLN 356 HG2 0.21 -0.16 -0.33 -0.04 2.40 2.08 1ajrA1 GLN 356 HG3 0.24 -0.03 -0.01 -0.04 2.39 2.55 1ajrA1 GLN 356 HE21 0.39 0.25 0.05 -0.04 6.97 7.62 1ajrA1 GLN 356 HE22 0.51 -0.13 -0.06 -0.04 7.69 7.96 1ajrA1 ILE 357 H 0.11 0.57 0.40 -0.55 8.25 8.77 1ajrA1 ILE 357 HA 0.05 0.19 0.82 -0.75 4.18 4.48 1ajrA1 ILE 357 HB 0.12 -0.18 0.11 -0.04 1.89 1.90 1ajrA1 ILE 357 HG12 0.07 0.07 -0.11 -0.04 1.49 1.47 1ajrA1 ILE 357 HG13 0.09 0.17 -0.31 -0.04 1.21 1.12 1ajrA1 ILE 357 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.79 1ajrA1 ILE 357 HD13 0.12 -0.05 0.01 -0.04 0.88 0.92 1ajrA1 GLY 358 H 0.02 0.29 0.20 -0.55 8.43 8.39 1ajrA1 GLY 358 HA2 0.04 0.07 0.35 -0.51 4.01 3.97 1ajrA1 GLY 358 HA3 -0.08 0.01 0.71 -0.51 4.01 4.14 1ajrA1 MET 359 H -0.19 0.06 0.11 -0.55 8.47 7.91 1ajrA1 MET 359 HA -0.06 0.09 0.38 -0.75 4.52 4.18 1ajrA1 MET 359 HB2 -0.52 -0.04 0.07 -0.04 2.15 1.62 1ajrA1 MET 359 HB3 -1.03 0.03 -0.21 -0.04 2.03 0.78 1ajrA1 MET 359 HG2 0.12 0.01 -0.04 -0.04 2.63 2.67 1ajrA1 MET 359 HG3 0.56 0.01 -0.06 -0.04 2.56 3.03 1ajrA1 MET 359 HE3 -0.04 0.02 -0.11 -0.04 2.10 1.93 1ajrA1 PHE 360 H -0.17 0.03 -0.10 -0.55 8.34 7.55 1ajrA1 PHE 360 HA 0.04 0.35 0.92 -0.75 4.62 5.18 1ajrA1 PHE 360 HB2 -0.03 -0.06 -0.05 -0.04 3.15 2.96 1ajrA1 PHE 360 HB3 0.03 0.20 -0.07 -0.04 3.06 3.18 1ajrA1 PHE 360 HD2 0.00 0.12 -0.11 -0.04 7.28 7.25 1ajrA1 PHE 360 HE2 0.10 0.11 -0.07 -0.04 7.38 7.48 1ajrA1 PHE 360 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.34 1ajrA1 SER 361 H 0.25 0.48 0.27 -0.55 8.46 8.92 1ajrA1 SER 361 HA 0.15 0.25 0.68 -0.75 4.49 4.81 1ajrA1 SER 361 HB2 0.10 0.10 -0.26 -0.04 3.95 3.84 1ajrA1 SER 361 HB3 0.11 -0.06 -0.03 -0.04 3.93 3.91 1ajrA1 PHE 362 H 0.14 0.49 0.10 -0.55 8.34 8.52 1ajrA1 PHE 362 HA -0.15 0.03 0.50 -0.75 4.62 4.25 1ajrA1 PHE 362 HB2 -0.72 0.05 0.16 -0.04 3.15 2.60 1ajrA1 PHE 362 HB3 -0.95 0.01 0.02 -0.04 3.06 2.09 1ajrA1 PHE 362 HD2 -1.17 0.05 -0.20 -0.04 7.28 5.92 1ajrA1 PHE 362 HE2 -0.29 -0.05 -0.12 -0.04 7.38 6.88 1ajrA1 PHE 362 HZ -0.16 -0.06 -0.07 -0.04 7.32 6.99 1ajrA1 THR 363 H 0.04 0.57 0.09 -0.55 8.28 8.43 1ajrA1 THR 363 HA 0.39 0.10 0.41 -0.75 4.39 4.54 1ajrA1 THR 363 HB 0.29 0.01 -0.01 -0.04 4.32 4.58 1ajrA1 THR 363 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 1ajrA1 GLY 364 H 0.02 0.06 -0.16 -0.55 8.43 7.81 1ajrA1 GLY 364 HA2 0.16 -0.01 0.20 -0.51 4.01 3.85 1ajrA1 GLY 364 HA3 0.08 0.21 0.62 -0.51 4.01 4.41 1ajrA1 LEU 365 H 0.07 -0.02 -0.12 -0.55 8.37 7.75 1ajrA1 LEU 365 HA 0.07 0.08 0.43 -0.75 4.35 4.18 1ajrA1 LEU 365 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.53 1ajrA1 LEU 365 HB3 0.04 0.01 -0.10 -0.04 1.64 1.55 1ajrA1 LEU 365 HG 0.19 -0.04 -0.12 -0.04 1.64 1.63 1ajrA1 LEU 365 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1ajrA1 LEU 365 HD23 0.18 0.03 -0.09 -0.04 0.89 0.97 1ajrA1 ASN 366 H 0.01 0.10 0.15 -0.55 8.53 8.25 1ajrA1 ASN 366 HA -0.02 0.23 0.54 -0.75 4.76 4.76 1ajrA1 ASN 366 HB2 -0.01 -0.03 0.18 -0.04 2.88 2.99 1ajrA1 ASN 366 HB3 -0.00 0.13 0.12 -0.04 2.79 2.99 1ajrA1 ASN 366 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1ajrA1 ASN 366 HD22 -0.01 0.10 0.06 -0.04 7.74 7.86 1ajrA1 PRO 367 HA -0.02 0.13 0.47 -0.51 4.44 4.51 1ajrA1 PRO 367 HB2 -0.01 0.02 0.02 -0.04 2.28 2.26 1ajrA1 PRO 367 HB3 -0.02 0.07 0.17 -0.04 2.02 2.20 1ajrA1 PRO 367 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1ajrA1 PRO 367 HG3 -0.01 0.09 0.11 -0.04 2.03 2.16 1ajrA1 PRO 367 HD2 -0.01 0.04 0.25 -0.04 3.68 3.92 1ajrA1 PRO 367 HD3 -0.02 0.25 0.24 -0.04 3.65 4.07 1ajrA1 LYS 368 H -0.00 0.12 -0.24 -0.55 8.42 7.75 1ajrA1 LYS 368 HA 0.01 0.12 0.42 -0.75 4.32 4.11 1ajrA1 LYS 368 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.92 1ajrA1 LYS 368 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.73 1ajrA1 LYS 368 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1ajrA1 LYS 368 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.40 1ajrA1 LYS 368 HD2 0.00 0.05 0.02 -0.04 1.69 1.73 1ajrA1 LYS 368 HD3 0.01 -0.02 0.09 -0.04 1.68 1.71 1ajrA1 LYS 368 HE2 0.00 -0.09 -0.02 -0.04 2.99 2.84 1ajrA1 LYS 368 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1ajrA1 GLN 369 H 0.00 0.07 -0.30 -0.55 8.47 7.70 1ajrA1 GLN 369 HA 0.00 0.11 0.35 -0.75 4.36 4.07 1ajrA1 GLN 369 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 1ajrA1 GLN 369 HB3 0.01 0.02 -0.07 -0.04 2.02 1.94 1ajrA1 GLN 369 HG2 -0.05 0.37 -0.27 -0.04 2.40 2.41 1ajrA1 GLN 369 HG3 -0.02 -0.22 -0.14 -0.04 2.39 1.97 1ajrA1 GLN 369 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 1ajrA1 GLN 369 HE22 -0.02 0.46 0.02 -0.04 7.69 8.10 1ajrA1 VAL 370 H 0.01 0.27 -0.46 -0.55 8.24 7.51 1ajrA1 VAL 370 HA 0.01 0.07 0.40 -0.75 4.13 3.86 1ajrA1 VAL 370 HB -0.01 0.00 0.10 -0.04 2.12 2.17 1ajrA1 VAL 370 HG13 -0.02 -0.03 -0.34 -0.04 0.97 0.53 1ajrA1 VAL 370 HG23 -0.03 0.06 -0.22 -0.04 0.95 0.72 1ajrA1 GLU 371 H 0.01 0.60 -0.12 -0.55 8.60 8.54 1ajrA1 GLU 371 HA -0.02 -0.01 0.35 -0.75 4.29 3.86 1ajrA1 GLU 371 HB2 0.01 0.22 0.26 -0.04 2.09 2.55 1ajrA1 GLU 371 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 1ajrA1 GLU 371 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1ajrA1 GLU 371 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 1ajrA1 TYR 372 H 0.13 0.34 -0.36 -0.55 8.29 7.85 1ajrA1 TYR 372 HA -0.06 -0.01 0.41 -0.75 4.56 4.15 1ajrA1 TYR 372 HB2 -0.04 0.01 0.07 -0.04 3.06 3.06 1ajrA1 TYR 372 HB3 -0.04 0.16 0.13 -0.04 2.98 3.19 1ajrA1 TYR 372 HD2 -0.05 0.04 -0.04 -0.04 7.15 7.06 1ajrA1 TYR 372 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.79 1ajrA1 LEU 373 H 0.14 0.47 -0.08 -0.55 8.37 8.36 1ajrA1 LEU 373 HA -0.17 -0.05 0.41 -0.75 4.35 3.78 1ajrA1 LEU 373 HB2 0.00 0.07 0.18 -0.04 1.64 1.86 1ajrA1 LEU 373 HB3 -0.06 0.03 0.01 -0.04 1.64 1.58 1ajrA1 LEU 373 HG 0.19 0.04 0.07 -0.04 1.64 1.91 1ajrA1 LEU 373 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1ajrA1 LEU 373 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1ajrA1 ILE 374 H -0.14 0.48 -0.39 -0.55 8.25 7.66 1ajrA1 ILE 374 HA -0.43 0.06 0.45 -0.75 4.18 3.51 1ajrA1 ILE 374 HB -0.14 0.03 0.11 -0.04 1.89 1.85 1ajrA1 ILE 374 HG12 -0.18 -0.14 0.08 -0.04 1.49 1.21 1ajrA1 ILE 374 HG13 -0.12 0.22 0.06 -0.04 1.21 1.33 1ajrA1 ILE 374 HG23 -0.32 -0.03 -0.16 -0.04 0.93 0.38 1ajrA1 ILE 374 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1ajrA1 ASN 375 H -0.18 0.68 0.14 -0.55 8.53 8.63 1ajrA1 ASN 375 HA -0.16 0.00 0.44 -0.75 4.76 4.28 1ajrA1 ASN 375 HB2 -0.12 -0.01 0.19 -0.04 2.88 2.90 1ajrA1 ASN 375 HB3 -0.09 -0.04 0.03 -0.04 2.79 2.64 1ajrA1 ASN 375 HD21 -0.02 -0.09 0.01 -0.04 7.03 6.90 1ajrA1 ASN 375 HD22 -0.02 -0.04 -0.07 -0.04 7.74 7.57 1ajrA1 GLN 376 H -0.38 0.57 0.12 -0.55 8.47 8.24 1ajrA1 GLN 376 HA -0.29 0.10 0.62 -0.75 4.36 4.03 1ajrA1 GLN 376 HB2 -1.22 0.03 -0.03 -0.04 2.15 0.88 1ajrA1 GLN 376 HB3 -0.40 -0.04 -0.01 -0.04 2.02 1.53 1ajrA1 GLN 376 HG2 -0.31 -0.00 0.13 -0.04 2.40 2.18 1ajrA1 GLN 376 HG3 -0.15 -0.03 -0.00 -0.04 2.39 2.17 1ajrA1 GLN 376 HE21 -0.04 0.00 -0.08 -0.04 6.97 6.81 1ajrA1 GLN 376 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.54 1ajrA1 LYS 377 H -0.43 0.28 -0.06 -0.55 8.42 7.66 1ajrA1 LYS 377 HA -0.02 0.19 0.89 -0.75 4.32 4.63 1ajrA1 LYS 377 HB2 -0.18 0.10 0.12 -0.04 1.87 1.87 1ajrA1 LYS 377 HB3 -0.19 -0.03 0.06 -0.04 1.79 1.60 1ajrA1 LYS 377 HG2 -0.63 -0.04 -0.13 -0.04 1.46 0.62 1ajrA1 LYS 377 HG3 -0.11 -0.01 -0.00 -0.04 1.46 1.29 1ajrA1 LYS 377 HD2 -0.18 0.11 -0.43 -0.04 1.69 1.15 1ajrA1 LYS 377 HD3 -0.05 -0.03 -0.11 -0.04 1.68 1.45 1ajrA1 LYS 377 HE2 -0.21 -0.04 0.01 -0.04 2.99 2.71 1ajrA1 LYS 377 HE3 0.11 0.05 0.04 -0.04 2.99 3.14 1ajrA1 HIS 378 H -0.42 0.25 -0.19 -0.55 8.41 7.51 1ajrA1 HIS 378 HA -0.12 0.18 0.30 -0.75 4.63 4.23 1ajrA1 HIS 378 HB2 0.13 0.24 0.02 -0.04 3.26 3.62 1ajrA1 HIS 378 HB3 0.20 -0.13 0.22 -0.04 3.20 3.45 1ajrA1 HIS 378 HD2 0.03 0.03 -0.25 -0.04 6.97 6.73 1ajrA1 HIS 378 HE1 0.02 -0.04 0.03 -0.04 7.75 7.72 1ajrA1 ILE 379 H -0.16 0.65 0.05 -0.55 8.25 8.24 1ajrA1 ILE 379 HA 0.15 0.14 0.90 -0.75 4.18 4.62 1ajrA1 ILE 379 HB -0.06 -0.01 0.02 -0.04 1.89 1.79 1ajrA1 ILE 379 HG12 0.14 0.00 -0.11 -0.04 1.49 1.49 1ajrA1 ILE 379 HG13 0.14 0.12 -0.44 -0.04 1.21 0.99 1ajrA1 ILE 379 HG23 0.00 -0.03 -0.24 -0.04 0.93 0.62 1ajrA1 ILE 379 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.43 1ajrA1 TYR 380 H 0.28 1.01 0.37 -0.55 8.29 9.39 1ajrA1 TYR 380 HA 0.03 0.10 0.67 -0.75 4.56 4.61 1ajrA1 TYR 380 HB2 -0.12 -0.06 0.32 -0.04 3.06 3.16 1ajrA1 TYR 380 HB3 -0.00 -0.08 -0.06 -0.04 2.98 2.80 1ajrA1 TYR 380 HD2 0.19 0.09 -0.07 -0.04 7.15 7.32 1ajrA1 TYR 380 HE2 0.24 0.02 -0.10 -0.04 6.85 6.97 1ajrA1 LEU 381 H 0.02 0.40 0.19 -0.55 8.37 8.44 1ajrA1 LEU 381 HA 0.03 0.06 0.46 -0.75 4.35 4.15 1ajrA1 LEU 381 HB2 0.02 0.27 0.01 -0.04 1.64 1.89 1ajrA1 LEU 381 HB3 0.02 -0.02 -0.40 -0.04 1.64 1.20 1ajrA1 LEU 381 HG -0.02 0.13 -0.40 -0.04 1.64 1.31 1ajrA1 LEU 381 HD13 0.00 -0.01 -0.25 -0.04 0.93 0.63 1ajrA1 LEU 381 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1ajrA1 LEU 382 H -0.00 0.36 0.16 -0.55 8.37 8.34 1ajrA1 LEU 382 HA -0.01 0.14 0.51 -0.75 4.35 4.24 1ajrA1 LEU 382 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.69 1ajrA1 LEU 382 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.62 1ajrA1 LEU 382 HG -0.02 0.12 0.06 -0.04 1.64 1.76 1ajrA1 LEU 382 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.84 1ajrA1 LEU 382 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1ajrA1 PRO 383 HA -0.04 0.14 0.39 -0.51 4.44 4.42 1ajrA1 PRO 383 HB2 -0.02 0.05 0.05 -0.04 2.28 2.31 1ajrA1 PRO 383 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 1ajrA1 PRO 383 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1ajrA1 PRO 383 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1ajrA1 PRO 383 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 1ajrA1 PRO 383 HD3 -0.01 0.22 0.19 -0.04 3.65 4.02 1ajrA1 SER 384 H -0.09 -0.01 -0.45 -0.55 8.46 7.36 1ajrA1 SER 384 HA -0.18 0.13 0.41 -0.75 4.49 4.10 1ajrA1 SER 384 HB2 -0.29 0.05 -0.00 -0.04 3.95 3.67 1ajrA1 SER 384 HB3 -0.05 0.00 0.04 -0.04 3.93 3.89 1ajrA1 GLY 385 H -0.16 0.39 -0.34 -0.55 8.43 7.78 1ajrA1 GLY 385 HA2 -0.10 0.10 0.14 -0.51 4.01 3.64 1ajrA1 GLY 385 HA3 -0.24 0.12 0.60 -0.51 4.01 3.97 1ajrA1 ARG 386 H -0.19 -0.15 -0.13 -0.55 8.46 7.44 1ajrA1 ARG 386 HA 0.07 0.35 0.64 -0.75 4.34 4.64 1ajrA1 ARG 386 HB2 0.19 -0.06 -0.04 -0.04 1.90 1.94 1ajrA1 ARG 386 HB3 0.01 -0.14 0.05 -0.04 1.80 1.68 1ajrA1 ARG 386 HG2 0.18 0.16 -0.09 -0.04 1.67 1.87 1ajrA1 ARG 386 HG3 0.22 0.23 -0.10 -0.04 1.67 1.97 1ajrA1 ARG 386 HD2 -0.55 -0.04 -0.07 -0.04 3.22 2.52 1ajrA1 ARG 386 HD3 -0.13 -0.12 -0.06 -0.04 3.22 2.87 1ajrA1 ILE 387 H 0.14 0.60 0.42 -0.55 8.25 8.87 1ajrA1 ILE 387 HA 0.09 0.28 1.03 -0.75 4.18 4.83 1ajrA1 ILE 387 HB 0.05 0.02 0.01 -0.04 1.89 1.93 1ajrA1 ILE 387 HG12 0.10 0.09 0.06 -0.04 1.49 1.70 1ajrA1 ILE 387 HG13 0.09 -0.06 -0.33 -0.04 1.21 0.86 1ajrA1 ILE 387 HG23 0.04 0.01 -0.21 -0.04 0.93 0.73 1ajrA1 ILE 387 HD13 0.04 0.00 -0.13 -0.04 0.88 0.76 1ajrA1 ASN 388 H 0.11 0.50 0.30 -0.55 8.53 8.88 1ajrA1 ASN 388 HA 0.07 0.23 0.83 -0.75 4.76 5.14 1ajrA1 ASN 388 HB2 0.34 0.18 -0.05 -0.04 2.88 3.30 1ajrA1 ASN 388 HB3 0.07 -0.08 0.03 -0.04 2.79 2.76 1ajrA1 ASN 388 HD21 -0.03 -0.00 -0.32 -0.04 7.03 6.64 1ajrA1 ASN 388 HD22 0.11 0.35 -0.51 -0.04 7.74 7.65 1ajrA1 MET 389 H -0.03 0.88 0.30 -0.55 8.47 9.08 1ajrA1 MET 389 HA -0.00 0.05 0.40 -0.75 4.52 4.22 1ajrA1 MET 389 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1ajrA1 MET 389 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1ajrA1 MET 389 HG2 0.02 0.12 -0.07 -0.04 2.63 2.66 1ajrA1 MET 389 HG3 0.01 0.11 -0.08 -0.04 2.56 2.56 1ajrA1 MET 389 HE3 -0.01 0.00 -0.15 -0.04 2.10 1.90 1ajrA1 CYS 390 H -0.04 0.06 -0.32 -0.55 8.50 7.64 1ajrA1 CYS 390 HA -0.10 0.18 0.52 -0.75 4.58 4.44 1ajrA1 CYS 390 HB2 -0.05 0.04 0.00 -0.04 2.97 2.92 1ajrA1 CYS 390 HB3 -0.20 -0.05 0.19 -0.04 2.97 2.88 1ajrA1 GLY 391 H -0.03 0.38 -0.44 -0.55 8.43 7.79 1ajrA1 GLY 391 HA2 -0.06 0.07 0.49 -0.51 4.01 3.99 1ajrA1 GLY 391 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1ajrA1 LEU 392 H -0.04 0.29 -0.43 -0.55 8.37 7.64 1ajrA1 LEU 392 HA -0.01 -0.00 0.62 -0.75 4.35 4.21 1ajrA1 LEU 392 HB2 -0.03 0.26 0.15 -0.04 1.64 1.98 1ajrA1 LEU 392 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1ajrA1 LEU 392 HG -0.01 -0.02 -0.10 -0.04 1.64 1.46 1ajrA1 LEU 392 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1ajrA1 LEU 392 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1ajrA1 THR 393 H -0.01 0.12 0.20 -0.55 8.28 8.04 1ajrA1 THR 393 HA -0.05 0.21 0.74 -0.75 4.39 4.54 1ajrA1 THR 393 HB -0.03 0.18 0.28 -0.04 4.32 4.71 1ajrA1 THR 393 HG23 -0.04 0.08 -0.25 -0.04 1.22 0.98 1ajrA1 THR 394 H -0.03 0.23 0.21 -0.55 8.28 8.14 1ajrA1 THR 394 HA -0.02 0.09 0.40 -0.75 4.39 4.10 1ajrA1 THR 394 HB -0.02 0.04 0.10 -0.04 4.32 4.40 1ajrA1 THR 394 HG23 -0.03 0.01 0.10 -0.04 1.22 1.25 1ajrA1 LYS 395 H -0.01 0.05 -0.42 -0.55 8.42 7.49 1ajrA1 LYS 395 HA -0.00 0.16 0.63 -0.75 4.32 4.35 1ajrA1 LYS 395 HB2 -0.00 0.10 -0.06 -0.04 1.87 1.87 1ajrA1 LYS 395 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 1ajrA1 LYS 395 HG2 -0.01 -0.14 0.08 -0.04 1.46 1.34 1ajrA1 LYS 395 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 1ajrA1 LYS 395 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1ajrA1 LYS 395 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.49 1ajrA1 LYS 395 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1ajrA1 LYS 395 HE3 -0.03 -0.09 0.07 -0.04 2.99 2.91 1ajrA1 ASN 396 H 0.01 0.18 -0.00 -0.55 8.53 8.17 1ajrA1 ASN 396 HA 0.07 0.25 0.97 -0.75 4.76 5.30 1ajrA1 ASN 396 HB2 0.12 0.04 0.13 -0.04 2.88 3.13 1ajrA1 ASN 396 HB3 0.05 0.11 0.00 -0.04 2.79 2.91 1ajrA1 ASN 396 HD21 0.01 0.38 0.15 -0.04 7.03 7.52 1ajrA1 ASN 396 HD22 0.04 0.07 0.03 -0.04 7.74 7.85 1ajrA1 LEU 397 H 0.01 0.33 -0.10 -0.55 8.37 8.07 1ajrA1 LEU 397 HA -0.01 0.02 0.41 -0.75 4.35 4.02 1ajrA1 LEU 397 HB2 -0.01 0.28 0.09 -0.04 1.64 1.96 1ajrA1 LEU 397 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 1ajrA1 LEU 397 HG -0.03 0.01 -0.15 -0.04 1.64 1.44 1ajrA1 LEU 397 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1ajrA1 LEU 397 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1ajrA1 ASP 398 H 0.02 0.17 -0.29 -0.55 8.40 7.75 1ajrA1 ASP 398 HA -0.02 0.08 0.50 -0.75 4.63 4.44 1ajrA1 ASP 398 HB2 0.03 0.03 0.06 -0.04 2.71 2.78 1ajrA1 ASP 398 HB3 0.01 0.04 -0.02 -0.04 2.70 2.68 1ajrA1 TYR 399 H 0.15 0.12 -0.13 -0.55 8.29 7.88 1ajrA1 TYR 399 HA -0.00 0.02 0.37 -0.75 4.56 4.19 1ajrA1 TYR 399 HB2 0.01 -0.01 0.15 -0.04 3.06 3.16 1ajrA1 TYR 399 HB3 0.01 0.11 0.17 -0.04 2.98 3.22 1ajrA1 TYR 399 HD2 0.02 -0.03 -0.01 -0.04 7.15 7.10 1ajrA1 TYR 399 HE2 0.04 0.06 -0.07 -0.04 6.85 6.84 1ajrA1 VAL 400 H 0.05 0.60 -0.18 -0.55 8.24 8.17 1ajrA1 VAL 400 HA -0.19 0.02 0.36 -0.75 4.13 3.57 1ajrA1 VAL 400 HB -0.02 0.07 0.06 -0.04 2.12 2.18 1ajrA1 VAL 400 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1ajrA1 VAL 400 HG23 0.05 0.04 -0.05 -0.04 0.95 0.95 1ajrA1 ALA 401 H -0.07 0.48 -0.07 -0.55 8.40 8.19 1ajrA1 ALA 401 HA -0.15 -0.00 0.37 -0.75 4.34 3.80 1ajrA1 ALA 401 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 1ajrA1 THR 402 H -0.08 0.74 -0.16 -0.55 8.28 8.23 1ajrA1 THR 402 HA -0.06 0.01 0.41 -0.75 4.39 4.00 1ajrA1 THR 402 HB -0.07 0.16 0.19 -0.04 4.32 4.57 1ajrA1 THR 402 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 1ajrA1 SER 403 H -0.23 0.79 -0.01 -0.55 8.46 8.47 1ajrA1 SER 403 HA -0.03 -0.04 0.44 -0.75 4.49 4.10 1ajrA1 SER 403 HB2 -0.26 0.07 0.09 -0.04 3.95 3.80 1ajrA1 SER 403 HB3 -0.20 -0.11 0.07 -0.04 3.93 3.65 1ajrA1 ILE 404 H -0.10 0.61 -0.22 -0.55 8.25 7.99 1ajrA1 ILE 404 HA -0.02 -0.04 0.47 -0.75 4.18 3.83 1ajrA1 ILE 404 HB -0.17 0.13 0.12 -0.04 1.89 1.92 1ajrA1 ILE 404 HG12 -0.04 -0.08 -0.05 -0.04 1.49 1.28 1ajrA1 ILE 404 HG13 -0.08 0.15 -0.04 -0.04 1.21 1.20 1ajrA1 ILE 404 HG23 -0.20 -0.02 -0.12 -0.04 0.93 0.55 1ajrA1 ILE 404 HD13 -0.11 -0.03 -0.13 -0.04 0.88 0.57 1ajrA1 HIS 405 H 0.00 0.62 -0.10 -0.55 8.41 8.39 1ajrA1 HIS 405 HA -0.07 0.02 0.40 -0.75 4.63 4.23 1ajrA1 HIS 405 HB2 -0.11 0.01 0.12 -0.04 3.26 3.25 1ajrA1 HIS 405 HB3 -0.07 0.13 0.22 -0.04 3.20 3.44 1ajrA1 HIS 405 HD2 -0.03 -0.06 -0.12 -0.04 6.97 6.72 1ajrA1 HIS 405 HE1 0.00 0.18 -0.06 -0.04 7.75 7.83 1ajrA1 GLU 406 H 0.06 0.49 -0.13 -0.55 8.60 8.48 1ajrA1 GLU 406 HA -0.08 0.02 0.41 -0.75 4.29 3.89 1ajrA1 GLU 406 HB2 0.09 0.06 0.12 -0.04 2.09 2.32 1ajrA1 GLU 406 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 1ajrA1 GLU 406 HG2 0.09 -0.05 0.03 -0.04 2.34 2.37 1ajrA1 GLU 406 HG3 0.08 0.45 0.15 -0.04 2.34 2.98 1ajrA1 ALA 407 H -0.04 0.65 -0.05 -0.55 8.40 8.41 1ajrA1 ALA 407 HA -0.68 -0.10 0.39 -0.75 4.34 3.20 1ajrA1 ALA 407 HB3 0.03 0.02 0.16 -0.04 1.41 1.58 1ajrA1 VAL 408 H -0.06 0.59 -0.12 -0.55 8.24 8.10 1ajrA1 VAL 408 HA -0.01 -0.08 0.43 -0.75 4.13 3.72 1ajrA1 VAL 408 HB 0.03 0.27 0.17 -0.04 2.12 2.56 1ajrA1 VAL 408 HG13 0.10 0.01 -0.04 -0.04 0.97 0.99 1ajrA1 VAL 408 HG23 0.28 -0.06 0.02 -0.04 0.95 1.15 1ajrA1 THR 409 H -0.17 0.28 -0.45 -0.55 8.28 7.39 1ajrA1 THR 409 HA -0.11 0.08 0.88 -0.75 4.39 4.49 1ajrA1 THR 409 HB -0.14 -0.12 0.04 -0.04 4.32 4.06 1ajrA1 THR 409 HG23 -0.35 -0.00 0.01 -0.04 1.22 0.83 1ajrA1 LYS 410 H -0.21 1.19 0.32 -0.55 8.42 9.16 1ajrA1 LYS 410 HA -0.11 -0.02 0.45 -0.75 4.32 3.88 1ajrA1 LYS 410 HB2 -0.49 -0.04 0.00 -0.04 1.87 1.30 1ajrA1 LYS 410 HB3 -0.17 -0.09 0.00 -0.04 1.79 1.50 1ajrA1 LYS 410 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.35 1ajrA1 LYS 410 HG3 -0.16 -0.04 0.03 -0.04 1.46 1.26 1ajrA1 LYS 410 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1ajrA1 LYS 410 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1ajrA1 LYS 410 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ajrA1 LYS 410 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1ajrA1 ILE 411 H -0.28 0.53 0.11 -0.55 8.25 8.07 1ajrA1 ILE 411 HA -0.10 0.12 0.85 -0.75 4.18 4.30 1ajrA1 ILE 411 HB -0.16 0.03 0.00 -0.04 1.89 1.71 1ajrA1 ILE 411 HG12 -0.16 0.06 -0.27 -0.04 1.49 1.08 1ajrA1 ILE 411 HG13 -0.51 -0.02 -0.03 -0.04 1.21 0.62 1ajrA1 ILE 411 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 1ajrA1 ILE 411 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.87 1ajrA1 GLN 412 H -0.05 0.22 0.02 -0.55 8.47 8.11 1ajrA1 GLN 412 HA -0.03 0.03 0.18 -0.75 4.36 3.78 1ajrA1 GLN 412 HB2 -0.04 0.43 -0.19 -0.04 2.15 2.30 1ajrA1 GLN 412 HB3 -0.03 -0.05 -0.05 -0.04 2.02 1.85 1ajrA1 GLN 412 HG2 -0.03 0.00 0.05 -0.04 2.40 2.38 1ajrA1 GLN 412 HG3 -0.02 -0.13 0.07 -0.04 2.39 2.27 1ajrA1 GLN 412 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.97 1ajrA1 GLN 412 HE22 -0.02 -0.09 0.05 -0.04 7.69 7.59