============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 2 0.840 7.156 32.337 -17.821 -99.200 -91.000 PHE 10 1.000 12.770 24.790 -10.772 -99.200 -91.000 PHE 12 1.000 18.274 20.300 -13.638 -99.200 -91.000 TRP 15 1.040 20.827 10.104 -13.002 -99.200 -91.000 TRP6 15 1.020 20.687 10.657 -10.702 -99.200 -91.000 TRP 19 1.040 22.289 8.826 -21.189 -99.200 -91.000 TRP6 19 1.020 21.044 9.139 -23.146 -99.200 -91.000 PHE 25 1.000 18.150 -1.663 -30.512 -99.200 -91.000 HIS 48 0.900 18.452 25.221 -3.117 -99.200 -91.000 PHE 52 1.000 26.434 11.739 -4.022 -99.200 -91.000 HIS 53 0.900 22.557 6.893 -9.642 -99.200 -91.000 PHE 60 1.000 32.314 -1.706 -8.885 -99.200 -91.000 HIS 70 0.900 37.577 10.473 -8.391 -99.200 -91.000 PHE 74 1.000 29.726 16.509 -5.739 -99.200 -91.000 PHE 93 1.000 21.456 1.968 -11.764 -99.200 -91.000 HIS 95 0.900 30.642 -4.919 -11.454 -99.200 -91.000 PHE 98 1.000 25.335 -4.447 -7.444 -99.200 -91.000 PHE 103 1.000 18.765 -2.914 -1.121 -99.200 -91.000 TYR 113 0.840 29.820 -5.481 -3.711 -99.200 -91.000 TYR 133 0.840 21.304 6.604 0.267 -99.200 -91.000 TRP 136 1.040 14.981 2.410 -10.449 -99.200 -91.000 TRP6 136 1.020 16.599 1.935 -12.077 -99.200 -91.000 PHE 161 1.000 14.308 -0.613 0.790 -99.200 -91.000 TYR 167 0.840 24.998 2.340 9.144 -99.200 -91.000 TYR 173 0.840 24.554 8.426 9.827 -99.200 -91.000 PHE 177 1.000 16.940 4.533 4.440 -99.200 -91.000 HIS 197 0.900 1.802 -2.716 -7.254 -99.200 -91.000 PHE 201 1.000 8.817 -3.440 0.822 -99.200 -91.000 TYR 211 0.840 12.135 2.346 5.751 -99.200 -91.000 HIS 219 0.900 10.625 5.436 -13.197 -99.200 -91.000 PHE 227 1.000 4.101 11.432 -11.254 -99.200 -91.000 HIS 229 0.900 -6.592 10.609 -10.766 -99.200 -91.000 TRP 236 1.040 -5.936 10.401 1.991 -99.200 -91.000 TRP6 236 1.020 -6.070 8.088 2.345 -99.200 -91.000 PHE 241 1.000 9.386 10.237 3.523 -99.200 -91.000 HIS 242 0.900 13.877 13.599 -4.368 -99.200 -91.000 TYR 253 0.840 12.303 4.548 -25.792 -99.200 -91.000 PHE 259 1.000 7.379 19.061 -15.221 -99.200 -91.000 PHE 268 1.000 -2.966 23.428 -15.692 -99.200 -91.000 TRP 269 1.040 -5.026 18.449 -15.161 -99.200 -91.000 TRP6 269 1.020 -6.373 20.118 -14.191 -99.200 -91.000 TYR 279 0.840 7.329 18.090 -2.962 -99.200 -91.000 HIS 284 0.900 16.443 14.400 -8.978 -99.200 -91.000 PHE 285 1.000 13.260 19.866 -13.203 -99.200 -91.000 PHE 287 1.000 17.118 16.796 -18.414 -99.200 -91.000 TRP 299 1.040 25.365 22.835 -20.344 -99.200 -91.000 TRP6 299 1.020 25.296 21.648 -18.314 -99.200 -91.000 TYR 309 0.840 7.486 22.991 -10.850 -99.200 -91.000 PHE 319 1.000 -8.334 25.541 -13.156 -99.200 -91.000 PHE 356 1.000 -32.451 2.343 0.015 -99.200 -91.000 PHE 359 1.000 -30.909 10.289 -3.640 -99.200 -91.000 PHE 371 1.000 -17.416 16.372 -12.932 -99.200 -91.000 HIS 381 0.900 -7.145 30.414 -16.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xycA1 SER 1 HA -0.07 -0.10 0.17 -0.75 4.49 3.74 1xycA1 SER 1 HB2 0.22 0.02 -0.02 -0.04 3.95 4.12 1xycA1 SER 1 HB3 0.21 -0.02 0.01 -0.04 3.93 4.09 1xycA1 TYR 2 H -0.37 0.03 0.04 -0.55 8.29 7.44 1xycA1 TYR 2 HA 0.06 -0.03 0.33 -0.75 4.56 4.16 1xycA1 TYR 2 HB2 0.04 0.08 -0.15 -0.04 3.06 3.00 1xycA1 TYR 2 HB3 0.08 -0.01 0.02 -0.04 2.98 3.03 1xycA1 TYR 2 HD2 0.05 0.02 -0.22 -0.04 7.15 6.96 1xycA1 TYR 2 HE2 0.03 0.01 -0.02 -0.04 6.85 6.84 1xycA1 GLN 3 H 0.06 0.00 0.03 -0.55 8.47 8.02 1xycA1 GLN 3 HA 0.10 0.25 0.77 -0.75 4.36 4.73 1xycA1 GLN 3 HB2 0.04 -0.04 -0.03 -0.04 2.15 2.09 1xycA1 GLN 3 HB3 0.05 -0.08 0.06 -0.04 2.02 2.01 1xycA1 GLN 3 HG2 0.03 -0.10 -0.00 -0.04 2.40 2.29 1xycA1 GLN 3 HG3 0.05 0.16 -0.03 -0.04 2.39 2.54 1xycA1 GLN 3 HE21 0.03 -0.04 0.07 -0.04 6.97 6.99 1xycA1 GLN 3 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1xycA1 PRO 4 HA 0.27 -0.06 0.65 -0.51 4.44 4.79 1xycA1 PRO 4 HB2 0.30 0.21 -0.00 -0.04 2.28 2.75 1xycA1 PRO 4 HB3 0.40 -0.09 0.10 -0.04 2.02 2.39 1xycA1 PRO 4 HG2 0.11 0.18 0.29 -0.04 2.03 2.57 1xycA1 PRO 4 HG3 0.10 -0.02 0.15 -0.04 2.03 2.22 1xycA1 PRO 4 HD2 0.09 0.08 0.34 -0.04 3.68 4.16 1xycA1 PRO 4 HD3 0.12 0.13 0.16 -0.04 3.65 4.02 1xycA1 THR 5 H 0.09 0.09 0.25 -0.55 8.28 8.16 1xycA1 THR 5 HA 0.05 0.28 0.85 -0.75 4.39 4.80 1xycA1 THR 5 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 1xycA1 THR 5 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1xycA1 PRO 6 HA 0.01 0.12 0.26 -0.51 4.44 4.32 1xycA1 PRO 6 HB2 -0.03 -0.00 0.06 -0.04 2.28 2.26 1xycA1 PRO 6 HB3 0.15 0.11 0.12 -0.04 2.02 2.37 1xycA1 PRO 6 HG2 0.03 0.04 0.10 -0.04 2.03 2.15 1xycA1 PRO 6 HG3 0.06 0.16 0.07 -0.04 2.03 2.27 1xycA1 PRO 6 HD2 -0.02 0.03 0.20 -0.04 3.68 3.86 1xycA1 PRO 6 HD3 0.02 0.17 0.27 -0.04 3.65 4.07 1xycA1 GLU 7 H -0.10 0.09 -0.25 -0.55 8.60 7.79 1xycA1 GLU 7 HA -0.23 0.13 0.40 -0.75 4.29 3.83 1xycA1 GLU 7 HB2 -0.11 0.04 -0.12 -0.04 2.09 1.86 1xycA1 GLU 7 HB3 -0.11 0.03 0.09 -0.04 1.99 1.96 1xycA1 GLU 7 HG2 -0.06 -0.08 0.02 -0.04 2.34 2.18 1xycA1 GLU 7 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.26 1xycA1 ASP 8 H -0.22 0.45 -0.31 -0.55 8.40 7.78 1xycA1 ASP 8 HA -0.36 0.14 0.72 -0.75 4.63 4.38 1xycA1 ASP 8 HB2 -0.50 0.17 0.16 -0.04 2.71 2.50 1xycA1 ASP 8 HB3 -1.42 -0.04 0.09 -0.04 2.70 1.29 1xycA1 ARG 9 H -0.37 0.37 -0.27 -0.55 8.46 7.64 1xycA1 ARG 9 HA -0.20 0.07 0.28 -0.75 4.34 3.73 1xycA1 ARG 9 HB2 -0.30 0.18 -0.44 -0.04 1.90 1.30 1xycA1 ARG 9 HB3 -0.15 -0.15 0.08 -0.04 1.80 1.54 1xycA1 ARG 9 HG2 -0.20 -0.05 -0.05 -0.04 1.67 1.32 1xycA1 ARG 9 HG3 -0.40 0.08 -0.04 -0.04 1.67 1.26 1xycA1 ARG 9 HD2 -0.23 0.12 -0.13 -0.04 3.22 2.93 1xycA1 ARG 9 HD3 -0.24 0.08 -0.24 -0.04 3.22 2.78 1xycA1 PHE 10 H -0.20 0.10 -0.21 -0.55 8.34 7.48 1xycA1 PHE 10 HA -0.15 0.32 0.80 -0.75 4.62 4.83 1xycA1 PHE 10 HB2 0.15 -0.01 0.13 -0.04 3.15 3.38 1xycA1 PHE 10 HB3 0.22 -0.02 0.02 -0.04 3.06 3.24 1xycA1 PHE 10 HD2 -0.06 0.10 0.02 -0.04 7.28 7.30 1xycA1 PHE 10 HE2 -0.34 -0.03 0.00 -0.04 7.38 6.97 1xycA1 PHE 10 HZ 0.08 -0.03 0.00 -0.04 7.32 7.32 1xycA1 THR 11 H -0.06 0.56 0.35 -0.55 8.28 8.58 1xycA1 THR 11 HA 0.27 0.31 0.95 -0.75 4.39 5.16 1xycA1 THR 11 HB 0.22 -0.04 -0.22 -0.04 4.32 4.24 1xycA1 THR 11 HG23 0.14 0.04 -0.37 -0.04 1.22 0.98 1xycA1 PHE 12 H 0.32 0.47 0.30 -0.55 8.34 8.88 1xycA1 PHE 12 HA -0.15 0.18 0.99 -0.75 4.62 4.88 1xycA1 PHE 12 HB2 0.11 0.03 0.07 -0.04 3.15 3.31 1xycA1 PHE 12 HB3 0.03 -0.01 0.11 -0.04 3.06 3.14 1xycA1 PHE 12 HD2 0.23 -0.02 -0.08 -0.04 7.28 7.37 1xycA1 PHE 12 HE2 -0.16 0.00 -0.04 -0.04 7.38 7.14 1xycA1 PHE 12 HZ -0.38 0.17 0.01 -0.04 7.32 7.08 1xycA1 GLY 13 H -0.42 0.28 0.24 -0.55 8.43 7.98 1xycA1 GLY 13 HA2 -0.22 0.13 0.80 -0.51 4.01 4.20 1xycA1 GLY 13 HA3 -1.92 -0.02 0.31 -0.51 4.01 1.87 1xycA1 LEU 14 H 0.16 0.56 0.32 -0.55 8.37 8.87 1xycA1 LEU 14 HA 0.13 0.12 0.48 -0.75 4.35 4.32 1xycA1 LEU 14 HB2 0.36 -0.14 0.15 -0.04 1.64 1.98 1xycA1 LEU 14 HB3 0.20 0.05 0.04 -0.04 1.64 1.90 1xycA1 LEU 14 HG 0.28 0.26 0.17 -0.04 1.64 2.31 1xycA1 LEU 14 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1xycA1 LEU 14 HD23 0.26 0.00 0.02 -0.04 0.89 1.13 1xycA1 TRP 15 H 0.44 0.02 -0.24 -0.55 7.97 7.64 1xycA1 TRP 15 HA 0.16 0.16 0.37 -0.75 4.62 4.55 1xycA1 TRP 15 HB2 0.18 0.06 0.03 -0.04 3.23 3.46 1xycA1 TRP 15 HB3 0.27 -0.09 0.01 -0.04 3.23 3.38 1xycA1 TRP 15 HD1 0.03 0.08 -0.27 -0.04 7.22 7.02 1xycA1 TRP 15 HE1 0.04 0.05 -0.15 -0.04 10.20 10.09 1xycA1 TRP 15 HE3 0.27 -0.10 -0.00 -0.04 7.59 7.72 1xycA1 TRP 15 HZ2 0.18 0.06 -0.13 -0.04 7.44 7.52 1xycA1 TRP 15 HZ3 -0.06 -0.03 -0.39 -0.04 7.13 6.60 1xycA1 TRP 15 HH2 -0.04 0.08 -0.21 -0.04 7.19 6.97 1xycA1 THR 16 H -0.35 0.38 -0.46 -0.55 8.28 7.30 1xycA1 THR 16 HA -0.23 0.26 0.67 -0.75 4.39 4.34 1xycA1 THR 16 HB -0.30 0.14 0.15 -0.04 4.32 4.27 1xycA1 THR 16 HG23 -0.69 0.02 0.12 -0.04 1.22 0.62 1xycA1 VAL 17 H -0.09 0.18 0.10 -0.55 8.24 7.88 1xycA1 VAL 17 HA -0.29 0.11 0.40 -0.75 4.13 3.60 1xycA1 VAL 17 HB -0.69 0.00 0.01 -0.04 2.12 1.41 1xycA1 VAL 17 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1xycA1 VAL 17 HG23 0.10 0.02 -0.02 -0.04 0.95 1.01 1xycA1 GLY 18 H 0.00 0.07 -0.56 -0.55 8.43 7.40 1xycA1 GLY 18 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1xycA1 GLY 18 HA3 0.10 0.12 0.27 -0.51 4.01 3.99 1xycA1 TRP 19 H 0.18 0.49 -0.48 -0.55 7.97 7.61 1xycA1 TRP 19 HA 0.03 -0.12 0.50 -0.75 4.62 4.28 1xycA1 TRP 19 HB2 -0.02 0.21 0.23 -0.04 3.23 3.61 1xycA1 TRP 19 HB3 -0.10 0.09 0.14 -0.04 3.23 3.31 1xycA1 TRP 19 HD1 0.07 -0.01 0.08 -0.04 7.22 7.31 1xycA1 TRP 19 HE1 0.04 0.12 0.02 -0.04 10.20 10.33 1xycA1 TRP 19 HE3 -0.08 0.26 -0.11 -0.04 7.59 7.61 1xycA1 TRP 19 HZ2 0.03 0.22 -0.22 -0.04 7.44 7.43 1xycA1 TRP 19 HZ3 -0.01 -0.08 -0.09 -0.04 7.13 6.90 1xycA1 TRP 19 HH2 0.03 -0.05 -0.11 -0.04 7.19 7.01 1xycA1 GLN 20 H -0.22 0.06 0.22 -0.55 8.47 7.98 1xycA1 GLN 20 HA -0.25 0.27 0.58 -0.75 4.36 4.20 1xycA1 GLN 20 HB2 -0.22 -0.12 0.12 -0.04 2.15 1.89 1xycA1 GLN 20 HB3 -0.21 -0.01 0.16 -0.04 2.02 1.92 1xycA1 GLN 20 HG2 -0.09 0.20 -0.34 -0.04 2.40 2.13 1xycA1 GLN 20 HG3 -0.05 0.07 0.03 -0.04 2.39 2.40 1xycA1 GLN 20 HE21 -0.04 -0.09 0.06 -0.04 6.97 6.86 1xycA1 GLN 20 HE22 -0.07 0.49 0.17 -0.04 7.69 8.24 1xycA1 GLY 21 H -2.36 0.10 -0.17 -0.55 8.43 5.45 1xycA1 GLY 21 HA2 -2.39 0.07 0.16 -0.51 4.01 1.34 1xycA1 GLY 21 HA3 -0.75 0.10 0.60 -0.51 4.01 3.45 1xycA1 ARG 22 H -0.55 -0.05 -0.17 -0.55 8.46 7.15 1xycA1 ARG 22 HA -0.09 0.26 0.42 -0.75 4.34 4.18 1xycA1 ARG 22 HB2 -0.10 -0.09 0.06 -0.04 1.90 1.73 1xycA1 ARG 22 HB3 -0.13 -0.12 0.12 -0.04 1.80 1.64 1xycA1 ARG 22 HG2 0.02 -0.06 0.00 -0.04 1.67 1.59 1xycA1 ARG 22 HG3 0.06 0.04 -0.13 -0.04 1.67 1.60 1xycA1 ARG 22 HD2 -0.03 -0.10 0.05 -0.04 3.22 3.10 1xycA1 ARG 22 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1xycA1 ASP 23 H 0.04 0.54 0.26 -0.55 8.40 8.69 1xycA1 ASP 23 HA 0.22 0.16 0.56 -0.75 4.63 4.81 1xycA1 ASP 23 HB2 0.22 -0.00 0.11 -0.04 2.71 2.99 1xycA1 ASP 23 HB3 0.34 0.10 -0.26 -0.04 2.70 2.83 1xycA1 PRO 24 HA -0.16 0.08 0.38 -0.51 4.44 4.23 1xycA1 PRO 24 HB2 -0.63 0.04 0.01 -0.04 2.28 1.66 1xycA1 PRO 24 HB3 -0.17 0.03 0.10 -0.04 2.02 1.94 1xycA1 PRO 24 HG2 0.09 -0.00 0.08 -0.04 2.03 2.16 1xycA1 PRO 24 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1xycA1 PRO 24 HD2 0.09 0.12 0.21 -0.04 3.68 4.05 1xycA1 PRO 24 HD3 0.04 0.15 0.12 -0.04 3.65 3.92 1xycA1 PHE 25 H 0.11 0.06 -0.28 -0.55 8.34 7.67 1xycA1 PHE 25 HA -0.01 0.22 0.87 -0.75 4.62 4.95 1xycA1 PHE 25 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.10 1xycA1 PHE 25 HB3 -0.02 0.01 0.16 -0.04 3.06 3.17 1xycA1 PHE 25 HD2 -0.04 0.00 -0.01 -0.04 7.28 7.19 1xycA1 PHE 25 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.26 1xycA1 PHE 25 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.22 1xycA1 GLY 26 H 0.02 0.52 -0.15 -0.55 8.43 8.28 1xycA1 GLY 26 HA2 0.03 0.03 0.71 -0.51 4.01 4.27 1xycA1 GLY 26 HA3 0.04 0.06 0.16 -0.51 4.01 3.76 1xycA1 ASP 27 H -0.01 0.12 0.13 -0.55 8.40 8.08 1xycA1 ASP 27 HA -0.04 0.06 0.60 -0.75 4.63 4.49 1xycA1 ASP 27 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 1xycA1 ASP 27 HB3 -0.04 0.01 0.08 -0.04 2.70 2.70 1xycA1 ALA 28 H -0.08 0.02 0.10 -0.55 8.40 7.89 1xycA1 ALA 28 HA -0.24 -0.01 -0.01 -0.75 4.34 3.33 1xycA1 ALA 28 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 1xycA1 THR 29 H -0.25 0.36 0.36 -0.55 8.28 8.20 1xycA1 THR 29 HA -0.09 0.10 0.86 -0.75 4.39 4.51 1xycA1 THR 29 HB -0.09 -0.03 0.13 -0.04 4.32 4.30 1xycA1 THR 29 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.08 1xycA1 ARG 30 H -0.18 0.38 0.24 -0.55 8.46 8.34 1xycA1 ARG 30 HA -0.08 0.14 0.93 -0.75 4.34 4.57 1xycA1 ARG 30 HB2 -0.18 -0.01 0.09 -0.04 1.90 1.76 1xycA1 ARG 30 HB3 -0.10 0.08 0.01 -0.04 1.80 1.75 1xycA1 ARG 30 HG2 -0.09 -0.11 0.01 -0.04 1.67 1.43 1xycA1 ARG 30 HG3 -0.13 0.02 -0.32 -0.04 1.67 1.20 1xycA1 ARG 30 HD2 -0.13 -0.10 -0.15 -0.04 3.22 2.80 1xycA1 ARG 30 HD3 -0.11 0.04 -0.29 -0.04 3.22 2.82 1xycA1 PRO 31 HA -0.03 0.03 0.68 -0.51 4.44 4.61 1xycA1 PRO 31 HB2 0.00 0.12 0.02 -0.04 2.28 2.38 1xycA1 PRO 31 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1xycA1 PRO 31 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 1xycA1 PRO 31 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 1xycA1 PRO 31 HD2 -0.05 0.09 0.27 -0.04 3.68 3.96 1xycA1 PRO 31 HD3 -0.03 0.14 0.07 -0.04 3.65 3.78 1xycA1 ALA 32 H -0.00 0.03 0.14 -0.55 8.40 8.02 1xycA1 ALA 32 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1xycA1 ALA 32 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1xycA1 LEU 33 H 0.05 0.19 0.18 -0.55 8.37 8.24 1xycA1 LEU 33 HA 0.07 0.12 0.80 -0.75 4.35 4.59 1xycA1 LEU 33 HB2 0.08 0.01 0.08 -0.04 1.64 1.76 1xycA1 LEU 33 HB3 0.13 -0.01 -0.12 -0.04 1.64 1.60 1xycA1 LEU 33 HG -0.00 0.14 -0.07 -0.04 1.64 1.67 1xycA1 LEU 33 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 1xycA1 LEU 33 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1xycA1 ASP 34 H 0.10 0.12 0.12 -0.55 8.40 8.20 1xycA1 ASP 34 HA 0.09 0.23 0.71 -0.75 4.63 4.91 1xycA1 ASP 34 HB2 0.08 0.11 0.10 -0.04 2.71 2.96 1xycA1 ASP 34 HB3 0.09 -0.04 0.21 -0.04 2.70 2.91 1xycA1 PRO 35 HA 0.17 0.06 0.42 -0.51 4.44 4.57 1xycA1 PRO 35 HB2 0.18 0.02 0.09 -0.04 2.28 2.53 1xycA1 PRO 35 HB3 0.08 0.03 0.08 -0.04 2.02 2.18 1xycA1 PRO 35 HG2 0.02 0.15 0.16 -0.04 2.03 2.32 1xycA1 PRO 35 HG3 0.06 0.08 0.09 -0.04 2.03 2.23 1xycA1 PRO 35 HD2 0.11 0.06 0.27 -0.04 3.68 4.08 1xycA1 PRO 35 HD3 0.09 0.33 0.31 -0.04 3.65 4.34 1xycA1 VAL 36 H 0.14 0.12 -0.25 -0.55 8.24 7.70 1xycA1 VAL 36 HA 0.11 0.12 0.38 -0.75 4.13 3.99 1xycA1 VAL 36 HB 0.08 -0.07 0.07 -0.04 2.12 2.15 1xycA1 VAL 36 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1xycA1 VAL 36 HG23 0.11 0.04 -0.06 -0.04 0.95 1.00 1xycA1 GLU 37 H 0.10 0.09 -0.18 -0.55 8.60 8.06 1xycA1 GLU 37 HA 0.04 0.08 0.39 -0.75 4.29 4.04 1xycA1 GLU 37 HB2 0.08 -0.07 0.14 -0.04 2.09 2.21 1xycA1 GLU 37 HB3 0.14 0.06 0.06 -0.04 1.99 2.20 1xycA1 GLU 37 HG2 0.03 -0.01 0.12 -0.04 2.34 2.43 1xycA1 GLU 37 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 1xycA1 THR 38 H 0.16 0.39 -0.26 -0.55 8.28 8.02 1xycA1 THR 38 HA 0.31 0.01 0.42 -0.75 4.39 4.38 1xycA1 THR 38 HB 0.20 0.12 0.13 -0.04 4.32 4.73 1xycA1 THR 38 HG23 0.23 -0.01 -0.11 -0.04 1.22 1.29 1xycA1 VAL 39 H 0.13 0.58 -0.04 -0.55 8.24 8.36 1xycA1 VAL 39 HA 0.06 0.01 0.35 -0.75 4.13 3.80 1xycA1 VAL 39 HB 0.03 0.09 0.15 -0.04 2.12 2.36 1xycA1 VAL 39 HG13 -0.07 -0.00 -0.24 -0.04 0.97 0.62 1xycA1 VAL 39 HG23 0.07 0.02 -0.01 -0.04 0.95 0.99 1xycA1 GLN 40 H -0.01 0.38 -0.23 -0.55 8.47 8.07 1xycA1 GLN 40 HA -0.06 0.11 0.47 -0.75 4.36 4.12 1xycA1 GLN 40 HB2 -0.04 0.02 0.15 -0.04 2.15 2.24 1xycA1 GLN 40 HB3 -0.07 -0.03 -0.02 -0.04 2.02 1.85 1xycA1 GLN 40 HG2 -0.04 0.03 0.02 -0.04 2.40 2.37 1xycA1 GLN 40 HG3 -0.03 -0.02 -0.01 -0.04 2.39 2.29 1xycA1 GLN 40 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.80 1xycA1 GLN 40 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 1xycA1 ARG 41 H -0.19 0.57 -0.02 -0.55 8.46 8.26 1xycA1 ARG 41 HA -0.40 0.06 0.54 -0.75 4.34 3.79 1xycA1 ARG 41 HB2 -0.78 0.10 0.18 -0.04 1.90 1.36 1xycA1 ARG 41 HB3 -1.87 -0.04 0.03 -0.04 1.80 -0.12 1xycA1 ARG 41 HG2 -0.29 0.04 0.04 -0.04 1.67 1.42 1xycA1 ARG 41 HG3 -0.61 -0.06 0.01 -0.04 1.67 0.97 1xycA1 ARG 41 HD2 -0.31 0.03 -0.03 -0.04 3.22 2.87 1xycA1 ARG 41 HD3 -0.32 -0.04 -0.00 -0.04 3.22 2.81 1xycA1 LEU 42 H -0.17 0.56 -0.13 -0.55 8.37 8.08 1xycA1 LEU 42 HA -0.16 -0.01 0.38 -0.75 4.35 3.80 1xycA1 LEU 42 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 1xycA1 LEU 42 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.58 1xycA1 LEU 42 HG 0.12 0.03 0.04 -0.04 1.64 1.79 1xycA1 LEU 42 HD13 0.14 -0.02 -0.09 -0.04 0.93 0.92 1xycA1 LEU 42 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.48 1xycA1 ALA 43 H -0.05 0.56 -0.14 -0.55 8.40 8.22 1xycA1 ALA 43 HA 0.02 0.15 0.33 -0.75 4.34 4.09 1xycA1 ALA 43 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 1xycA1 GLU 44 H -0.12 0.32 -0.35 -0.55 8.60 7.91 1xycA1 GLU 44 HA -0.05 0.05 0.42 -0.75 4.29 3.95 1xycA1 GLU 44 HB2 -0.19 0.11 0.20 -0.04 2.09 2.17 1xycA1 GLU 44 HB3 -0.12 -0.08 0.03 -0.04 1.99 1.78 1xycA1 GLU 44 HG2 -0.07 -0.05 0.06 -0.04 2.34 2.24 1xycA1 GLU 44 HG3 -0.09 0.07 0.07 -0.04 2.34 2.36 1xycA1 LEU 45 H -0.12 0.38 -0.14 -0.55 8.37 7.94 1xycA1 LEU 45 HA -0.04 0.02 0.51 -0.75 4.35 4.09 1xycA1 LEU 45 HB2 -0.10 0.11 0.20 -0.04 1.64 1.80 1xycA1 LEU 45 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.52 1xycA1 LEU 45 HG -0.01 -0.03 0.07 -0.04 1.64 1.62 1xycA1 LEU 45 HD13 -0.16 0.03 -0.00 -0.04 0.93 0.76 1xycA1 LEU 45 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1xycA1 GLY 46 H 0.02 0.36 -0.41 -0.55 8.43 7.86 1xycA1 GLY 46 HA2 0.07 0.06 0.21 -0.51 4.01 3.84 1xycA1 GLY 46 HA3 0.11 0.14 0.70 -0.51 4.01 4.44 1xycA1 ALA 47 H 0.12 0.31 -0.03 -0.55 8.40 8.25 1xycA1 ALA 47 HA 0.37 0.01 0.45 -0.75 4.34 4.41 1xycA1 ALA 47 HB3 0.30 -0.03 -0.06 -0.04 1.41 1.58 1xycA1 HIS 48 H 0.31 0.69 0.33 -0.55 8.41 9.18 1xycA1 HIS 48 HA 0.06 0.17 0.77 -0.75 4.63 4.87 1xycA1 HIS 48 HB2 0.02 -0.04 0.13 -0.04 3.26 3.33 1xycA1 HIS 48 HB3 0.04 0.00 -0.03 -0.04 3.20 3.17 1xycA1 HIS 48 HD2 -0.02 -0.03 -0.11 -0.04 6.97 6.76 1xycA1 HIS 48 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.71 1xycA1 GLY 49 H 0.19 0.31 0.26 -0.55 8.43 8.65 1xycA1 GLY 49 HA2 -0.00 0.09 0.62 -0.51 4.01 4.20 1xycA1 GLY 49 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1xycA1 VAL 50 H 0.13 0.70 0.40 -0.55 8.24 8.92 1xycA1 VAL 50 HA 0.24 0.17 1.01 -0.75 4.13 4.80 1xycA1 VAL 50 HB 0.29 -0.03 0.13 -0.04 2.12 2.47 1xycA1 VAL 50 HG13 0.18 -0.01 -0.14 -0.04 0.97 0.96 1xycA1 VAL 50 HG23 0.27 0.01 -0.04 -0.04 0.95 1.14 1xycA1 THR 51 H 0.22 0.37 0.35 -0.55 8.28 8.67 1xycA1 THR 51 HA 0.25 0.39 0.88 -0.75 4.39 5.15 1xycA1 THR 51 HB 0.07 -0.01 -0.06 -0.04 4.32 4.29 1xycA1 THR 51 HG23 0.03 -0.00 -0.24 -0.04 1.22 0.96 1xycA1 PHE 52 H -0.06 0.40 0.29 -0.55 8.34 8.41 1xycA1 PHE 52 HA 0.50 -0.08 0.79 -0.75 4.62 5.07 1xycA1 PHE 52 HB2 0.09 0.03 0.07 -0.04 3.15 3.30 1xycA1 PHE 52 HB3 0.09 0.12 -0.28 -0.04 3.06 2.95 1xycA1 PHE 52 HD2 0.11 0.07 -0.41 -0.04 7.28 7.01 1xycA1 PHE 52 HE2 0.11 0.05 -0.09 -0.04 7.38 7.41 1xycA1 PHE 52 HZ 0.11 0.04 -0.14 -0.04 7.32 7.29 1xycA1 HIS 53 H 0.46 0.10 0.17 -0.55 8.41 8.59 1xycA1 HIS 53 HA -0.09 0.32 0.63 -0.75 4.63 4.75 1xycA1 HIS 53 HB2 0.05 -0.10 -0.04 -0.04 3.26 3.13 1xycA1 HIS 53 HB3 -0.05 -0.14 -0.08 -0.04 3.20 2.88 1xycA1 HIS 53 HD2 -0.05 0.15 -0.58 -0.04 6.97 6.45 1xycA1 HIS 53 HE1 -2.20 0.07 -0.11 -0.04 7.75 5.47 1xycA1 ASP 54 H 0.15 0.35 0.28 -0.55 8.40 8.63 1xycA1 ASP 54 HA 0.34 0.14 0.49 -0.75 4.63 4.85 1xycA1 ASP 54 HB2 0.11 0.08 0.09 -0.04 2.71 2.95 1xycA1 ASP 54 HB3 0.17 0.11 0.20 -0.04 2.70 3.15 1xycA1 ASP 55 H 0.11 -0.03 -0.08 -0.55 8.40 7.85 1xycA1 ASP 55 HA 0.08 0.44 0.26 -0.75 4.63 4.65 1xycA1 ASP 55 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 1xycA1 ASP 55 HB3 0.08 0.03 0.11 -0.04 2.70 2.88 1xycA1 ASP 56 H 0.22 0.22 -0.51 -0.55 8.40 7.78 1xycA1 ASP 56 HA 0.14 0.11 0.60 -0.75 4.63 4.73 1xycA1 ASP 56 HB2 0.31 0.10 0.12 -0.04 2.71 3.21 1xycA1 ASP 56 HB3 0.25 0.05 0.01 -0.04 2.70 2.96 1xycA1 LEU 57 H 0.08 0.29 -0.02 -0.55 8.37 8.17 1xycA1 LEU 57 HA -0.17 0.09 0.60 -0.75 4.35 4.12 1xycA1 LEU 57 HB2 -0.51 -0.05 0.05 -0.04 1.64 1.08 1xycA1 LEU 57 HB3 -0.18 0.04 0.13 -0.04 1.64 1.59 1xycA1 LEU 57 HG -0.19 -0.03 -0.26 -0.04 1.64 1.11 1xycA1 LEU 57 HD13 -0.57 0.01 -0.01 -0.04 0.93 0.32 1xycA1 LEU 57 HD23 -0.75 0.00 -0.05 -0.04 0.89 0.05 1xycA1 ILE 58 H -0.03 0.55 0.09 -0.55 8.25 8.31 1xycA1 ILE 58 HA -0.32 0.18 0.80 -0.75 4.18 4.08 1xycA1 ILE 58 HB -0.01 -0.04 0.06 -0.04 1.89 1.85 1xycA1 ILE 58 HG12 0.03 0.01 -0.00 -0.04 1.49 1.49 1xycA1 ILE 58 HG13 -0.04 0.03 -0.48 -0.04 1.21 0.68 1xycA1 ILE 58 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.75 1xycA1 ILE 58 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 1xycA1 PRO 59 HA 0.02 0.06 0.39 -0.51 4.44 4.40 1xycA1 PRO 59 HB2 -0.00 -0.04 -0.02 -0.04 2.28 2.18 1xycA1 PRO 59 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1xycA1 PRO 59 HG2 -0.11 0.01 0.05 -0.04 2.03 1.93 1xycA1 PRO 59 HG3 -0.12 0.11 0.02 -0.04 2.03 1.99 1xycA1 PRO 59 HD2 -0.42 0.01 0.14 -0.04 3.68 3.37 1xycA1 PRO 59 HD3 -0.68 0.33 0.13 -0.04 3.65 3.40 1xycA1 PHE 60 H 0.19 0.10 0.20 -0.55 8.34 8.28 1xycA1 PHE 60 HA 0.02 0.02 0.54 -0.75 4.62 4.44 1xycA1 PHE 60 HB2 0.04 -0.02 0.18 -0.04 3.15 3.31 1xycA1 PHE 60 HB3 0.06 0.02 0.13 -0.04 3.06 3.23 1xycA1 PHE 60 HD2 0.04 0.01 -0.14 -0.04 7.28 7.15 1xycA1 PHE 60 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 1xycA1 PHE 60 HZ -0.35 0.01 -0.01 -0.04 7.32 6.92 1xycA1 GLY 61 H -0.48 0.12 0.17 -0.55 8.43 7.69 1xycA1 GLY 61 HA2 -0.13 -0.01 0.29 -0.51 4.01 3.65 1xycA1 GLY 61 HA3 0.08 0.14 0.55 -0.51 4.01 4.27 1xycA1 SER 62 H -0.04 0.47 -0.16 -0.55 8.46 8.18 1xycA1 SER 62 HA 0.03 -0.02 0.52 -0.75 4.49 4.26 1xycA1 SER 62 HB2 -0.01 0.05 0.01 -0.04 3.95 3.96 1xycA1 SER 62 HB3 0.06 -0.08 -0.08 -0.04 3.93 3.78 1xycA1 SER 63 H 0.02 0.09 0.23 -0.55 8.46 8.26 1xycA1 SER 63 HA 0.00 0.18 0.58 -0.75 4.49 4.49 1xycA1 SER 63 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 1xycA1 SER 63 HB3 0.01 0.15 0.18 -0.04 3.93 4.23 1xycA1 ASP 64 H 0.01 0.22 0.16 -0.55 8.40 8.24 1xycA1 ASP 64 HA 0.02 0.11 0.29 -0.75 4.63 4.29 1xycA1 ASP 64 HB2 0.01 0.00 0.12 -0.04 2.71 2.80 1xycA1 ASP 64 HB3 0.02 0.07 0.11 -0.04 2.70 2.85 1xycA1 THR 65 H 0.02 0.01 -0.41 -0.55 8.28 7.34 1xycA1 THR 65 HA 0.01 0.16 0.61 -0.75 4.39 4.43 1xycA1 THR 65 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 1xycA1 THR 65 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1xycA1 GLU 66 H 0.03 0.08 -0.03 -0.55 8.60 8.14 1xycA1 GLU 66 HA 0.01 0.10 0.44 -0.75 4.29 4.09 1xycA1 GLU 66 HB2 0.08 0.01 0.15 -0.04 2.09 2.29 1xycA1 GLU 66 HB3 0.17 0.07 0.05 -0.04 1.99 2.24 1xycA1 GLU 66 HG2 0.05 0.07 0.05 -0.04 2.34 2.48 1xycA1 GLU 66 HG3 0.03 -0.09 0.06 -0.04 2.34 2.31 1xycA1 ARG 67 H 0.06 0.52 -0.22 -0.55 8.46 8.27 1xycA1 ARG 67 HA 0.14 0.06 0.37 -0.75 4.34 4.15 1xycA1 ARG 67 HB2 0.04 0.08 -0.12 -0.04 1.90 1.85 1xycA1 ARG 67 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 1xycA1 ARG 67 HG2 0.04 0.03 -0.19 -0.04 1.67 1.52 1xycA1 ARG 67 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.61 1xycA1 ARG 67 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 1xycA1 ARG 67 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 1xycA1 GLU 68 H 0.04 0.29 -0.36 -0.55 8.60 8.02 1xycA1 GLU 68 HA 0.04 0.03 0.31 -0.75 4.29 3.91 1xycA1 GLU 68 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 1xycA1 GLU 68 HB3 0.02 0.14 0.24 -0.04 1.99 2.35 1xycA1 GLU 68 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.09 1xycA1 GLU 68 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 1xycA1 SER 69 H -0.01 0.37 -0.23 -0.55 8.46 8.05 1xycA1 SER 69 HA -0.03 0.03 0.45 -0.75 4.49 4.19 1xycA1 SER 69 HB2 -0.06 -0.01 0.10 -0.04 3.95 3.95 1xycA1 SER 69 HB3 -0.11 0.11 0.16 -0.04 3.93 4.05 1xycA1 HIS 70 H 0.00 0.42 -0.22 -0.55 8.41 8.07 1xycA1 HIS 70 HA 0.03 0.00 0.50 -0.75 4.63 4.40 1xycA1 HIS 70 HB2 -0.00 0.11 0.23 -0.04 3.26 3.55 1xycA1 HIS 70 HB3 -0.02 0.12 0.01 -0.04 3.20 3.26 1xycA1 HIS 70 HD2 0.02 -0.03 0.13 -0.04 6.97 7.04 1xycA1 HIS 70 HE1 0.02 -0.10 0.03 -0.04 7.75 7.66 1xycA1 ILE 71 H 0.10 0.55 -0.02 -0.55 8.25 8.33 1xycA1 ILE 71 HA 0.08 0.01 0.36 -0.75 4.18 3.88 1xycA1 ILE 71 HB 0.05 0.09 0.13 -0.04 1.89 2.12 1xycA1 ILE 71 HG12 0.00 -0.04 -0.01 -0.04 1.49 1.40 1xycA1 ILE 71 HG13 0.06 0.16 0.06 -0.04 1.21 1.44 1xycA1 ILE 71 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.86 1xycA1 ILE 71 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.76 1xycA1 LYS 72 H 0.04 0.58 -0.18 -0.55 8.42 8.31 1xycA1 LYS 72 HA 0.04 0.02 0.35 -0.75 4.32 3.97 1xycA1 LYS 72 HB2 0.02 0.21 0.16 -0.04 1.87 2.22 1xycA1 LYS 72 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 1xycA1 LYS 72 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1xycA1 LYS 72 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1xycA1 LYS 72 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1xycA1 LYS 72 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1xycA1 LYS 72 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1xycA1 LYS 72 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1xycA1 ARG 73 H 0.04 0.59 -0.09 -0.55 8.46 8.45 1xycA1 ARG 73 HA 0.03 0.02 0.43 -0.75 4.34 4.07 1xycA1 ARG 73 HB2 0.08 0.12 0.17 -0.04 1.90 2.23 1xycA1 ARG 73 HB3 0.06 -0.10 0.03 -0.04 1.80 1.75 1xycA1 ARG 73 HG2 0.01 -0.06 0.07 -0.04 1.67 1.65 1xycA1 ARG 73 HG3 -0.01 0.24 0.16 -0.04 1.67 2.02 1xycA1 ARG 73 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1xycA1 ARG 73 HD3 0.00 0.03 0.06 -0.04 3.22 3.27 1xycA1 PHE 74 H 0.20 0.49 -0.23 -0.55 8.34 8.25 1xycA1 PHE 74 HA 0.00 -0.06 0.38 -0.75 4.62 4.19 1xycA1 PHE 74 HB2 -0.01 0.07 0.14 -0.04 3.15 3.30 1xycA1 PHE 74 HB3 -0.04 0.19 0.23 -0.04 3.06 3.40 1xycA1 PHE 74 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.09 1xycA1 PHE 74 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.21 1xycA1 PHE 74 HZ 0.06 0.02 -0.13 -0.04 7.32 7.23 1xycA1 ARG 75 H 0.09 0.64 0.01 -0.55 8.46 8.65 1xycA1 ARG 75 HA -0.18 0.02 0.24 -0.75 4.34 3.68 1xycA1 ARG 75 HB2 0.04 0.09 0.12 -0.04 1.90 2.11 1xycA1 ARG 75 HB3 -0.00 0.03 0.05 -0.04 1.80 1.84 1xycA1 ARG 75 HG2 -0.04 -0.04 0.09 -0.04 1.67 1.64 1xycA1 ARG 75 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 1xycA1 ARG 75 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1xycA1 ARG 75 HD3 0.00 0.06 -0.01 -0.04 3.22 3.23 1xycA1 GLN 76 H -0.01 0.42 -0.29 -0.55 8.47 8.04 1xycA1 GLN 76 HA -0.03 0.03 0.52 -0.75 4.36 4.12 1xycA1 GLN 76 HB2 -0.00 0.13 0.16 -0.04 2.15 2.39 1xycA1 GLN 76 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.89 1xycA1 GLN 76 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 1xycA1 GLN 76 HG3 -0.00 0.08 0.05 -0.04 2.39 2.47 1xycA1 GLN 76 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 1xycA1 GLN 76 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1xycA1 ALA 77 H -0.06 0.52 -0.06 -0.55 8.40 8.25 1xycA1 ALA 77 HA -0.04 0.01 0.52 -0.75 4.34 4.07 1xycA1 ALA 77 HB3 -0.06 0.02 0.17 -0.04 1.41 1.51 1xycA1 LEU 78 H -0.25 0.46 -0.08 -0.55 8.37 7.95 1xycA1 LEU 78 HA -0.15 -0.03 0.36 -0.75 4.35 3.77 1xycA1 LEU 78 HB2 -0.21 0.07 0.15 -0.04 1.64 1.61 1xycA1 LEU 78 HB3 -0.16 0.20 0.00 -0.04 1.64 1.64 1xycA1 LEU 78 HG -0.84 0.01 -0.08 -0.04 1.64 0.70 1xycA1 LEU 78 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.54 1xycA1 LEU 78 HD23 -0.28 0.00 -0.18 -0.04 0.89 0.39 1xycA1 ASP 79 H -0.09 0.55 -0.04 -0.55 8.40 8.27 1xycA1 ASP 79 HA -0.05 0.06 0.37 -0.75 4.63 4.26 1xycA1 ASP 79 HB2 -0.04 0.05 0.19 -0.04 2.71 2.87 1xycA1 ASP 79 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.62 1xycA1 ALA 80 H -0.05 0.41 -0.33 -0.55 8.40 7.88 1xycA1 ALA 80 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1xycA1 ALA 80 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 1xycA1 THR 81 H -0.05 0.36 -0.24 -0.55 8.28 7.80 1xycA1 THR 81 HA -0.03 0.15 0.86 -0.75 4.39 4.62 1xycA1 THR 81 HB -0.03 -0.01 0.07 -0.04 4.32 4.30 1xycA1 THR 81 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1xycA1 GLY 82 H -0.04 0.36 -0.02 -0.55 8.43 8.19 1xycA1 GLY 82 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1xycA1 GLY 82 HA3 -0.02 0.05 0.64 -0.51 4.01 4.18 1xycA1 MET 83 H -0.06 0.02 -0.12 -0.55 8.47 7.76 1xycA1 MET 83 HA -0.07 0.18 0.45 -0.75 4.52 4.33 1xycA1 MET 83 HB2 -0.08 -0.10 0.06 -0.04 2.15 1.98 1xycA1 MET 83 HB3 -0.04 0.01 -0.08 -0.04 2.03 1.88 1xycA1 MET 83 HG2 -0.02 0.04 -0.07 -0.04 2.63 2.53 1xycA1 MET 83 HG3 -0.02 -0.09 -0.05 -0.04 2.56 2.36 1xycA1 MET 83 HE3 0.02 0.04 -0.13 -0.04 2.10 1.99 1xycA1 THR 84 H -0.18 0.46 0.40 -0.55 8.28 8.40 1xycA1 THR 84 HA -0.07 0.19 0.79 -0.75 4.39 4.54 1xycA1 THR 84 HB -0.08 -0.03 0.06 -0.04 4.32 4.24 1xycA1 THR 84 HG23 -0.18 0.04 0.01 -0.04 1.22 1.05 1xycA1 VAL 85 H 0.02 0.32 0.02 -0.55 8.24 8.05 1xycA1 VAL 85 HA 0.14 0.36 0.98 -0.75 4.13 4.86 1xycA1 VAL 85 HB 0.15 0.16 0.09 -0.04 2.12 2.49 1xycA1 VAL 85 HG13 0.41 -0.03 -0.04 -0.04 0.97 1.27 1xycA1 VAL 85 HG23 0.18 -0.02 -0.15 -0.04 0.95 0.92 1xycA1 PRO 86 HA 0.03 0.18 0.55 -0.51 4.44 4.70 1xycA1 PRO 86 HB2 0.11 -0.04 -0.04 -0.04 2.28 2.26 1xycA1 PRO 86 HB3 0.06 0.08 0.07 -0.04 2.02 2.20 1xycA1 PRO 86 HG2 0.09 0.00 -0.12 -0.04 2.03 1.96 1xycA1 PRO 86 HG3 0.02 0.08 -0.12 -0.04 2.03 1.97 1xycA1 PRO 86 HD2 0.11 0.07 0.01 -0.04 3.68 3.83 1xycA1 PRO 86 HD3 0.06 0.23 -0.32 -0.04 3.65 3.57 1xycA1 MET 87 H 0.04 0.30 -0.06 -0.55 8.47 8.20 1xycA1 MET 87 HA -0.11 0.35 0.87 -0.75 4.52 4.88 1xycA1 MET 87 HB2 -0.17 0.12 -0.29 -0.04 2.15 1.77 1xycA1 MET 87 HB3 -0.14 -0.10 -0.13 -0.04 2.03 1.62 1xycA1 MET 87 HG2 -0.33 0.13 -0.10 -0.04 2.63 2.29 1xycA1 MET 87 HG3 -0.81 -0.03 -0.19 -0.04 2.56 1.49 1xycA1 MET 87 HE3 -0.28 -0.01 -0.23 -0.04 2.10 1.53 1xycA1 ALA 88 H -0.31 0.51 0.37 -0.55 8.40 8.43 1xycA1 ALA 88 HA -0.51 -0.00 0.73 -0.75 4.34 3.80 1xycA1 ALA 88 HB3 -0.59 0.02 0.06 -0.04 1.41 0.85 1xycA1 THR 89 H -0.56 0.52 0.45 -0.55 8.28 8.13 1xycA1 THR 89 HA -0.69 0.24 0.75 -0.75 4.39 3.94 1xycA1 THR 89 HB -0.36 0.02 -0.31 -0.04 4.32 3.62 1xycA1 THR 89 HG23 -0.73 -0.01 -0.21 -0.04 1.22 0.23 1xycA1 THR 90 H 0.02 0.32 0.27 -0.55 8.28 8.34 1xycA1 THR 90 HA 0.08 0.03 0.98 -0.75 4.39 4.73 1xycA1 THR 90 HB -0.00 -0.04 -0.10 -0.04 4.32 4.14 1xycA1 THR 90 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1xycA1 ASN 91 H -0.01 0.12 0.17 -0.55 8.53 8.26 1xycA1 ASN 91 HA -0.48 0.20 0.87 -0.75 4.76 4.59 1xycA1 ASN 91 HB2 -0.35 -0.01 0.10 -0.04 2.88 2.58 1xycA1 ASN 91 HB3 -0.18 0.00 0.27 -0.04 2.79 2.84 1xycA1 ASN 91 HD21 -0.53 0.06 0.02 -0.04 7.03 6.54 1xycA1 ASN 91 HD22 -0.45 0.04 -0.01 -0.04 7.74 7.28 1xycA1 LEU 92 H -0.24 0.32 0.03 -0.55 8.37 7.94 1xycA1 LEU 92 HA -1.24 0.18 0.66 -0.75 4.35 3.21 1xycA1 LEU 92 HB2 -0.45 0.04 0.12 -0.04 1.64 1.31 1xycA1 LEU 92 HB3 -0.82 -0.04 0.18 -0.04 1.64 0.91 1xycA1 LEU 92 HG -0.29 -0.07 -0.32 -0.04 1.64 0.93 1xycA1 LEU 92 HD13 -0.54 0.00 -0.02 -0.04 0.93 0.34 1xycA1 LEU 92 HD23 -0.46 0.05 0.03 -0.04 0.89 0.46 1xycA1 PHE 93 H -0.68 -0.12 -0.13 -0.55 8.34 6.85 1xycA1 PHE 93 HA -0.07 0.27 0.77 -0.75 4.62 4.84 1xycA1 PHE 93 HB2 -0.08 0.12 -0.09 -0.04 3.15 3.07 1xycA1 PHE 93 HB3 -0.33 -0.05 -0.20 -0.04 3.06 2.43 1xycA1 PHE 93 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 1xycA1 PHE 93 HE2 0.04 0.09 0.02 -0.04 7.38 7.49 1xycA1 PHE 93 HZ -0.69 0.01 -0.03 -0.04 7.32 6.57 1xycA1 THR 94 H -0.42 -0.13 0.04 -0.55 8.28 7.22 1xycA1 THR 94 HA 0.11 0.20 0.42 -0.75 4.39 4.37 1xycA1 THR 94 HB -0.13 -0.10 0.09 -0.04 4.32 4.14 1xycA1 THR 94 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.05 1xycA1 HIS 95 H 0.14 -0.05 -0.07 -0.55 8.41 7.89 1xycA1 HIS 95 HA -0.19 0.19 0.40 -0.75 4.63 4.28 1xycA1 HIS 95 HB2 -0.40 0.01 0.09 -0.04 3.26 2.91 1xycA1 HIS 95 HB3 -0.17 -0.06 0.02 -0.04 3.20 2.95 1xycA1 HIS 95 HD2 -1.00 0.02 0.01 -0.04 6.97 5.96 1xycA1 HIS 95 HE1 -0.21 0.04 -0.01 -0.04 7.75 7.53 1xycA1 PRO 96 HA -0.10 0.15 0.36 -0.51 4.44 4.34 1xycA1 PRO 96 HB2 -0.17 0.02 0.01 -0.04 2.28 2.09 1xycA1 PRO 96 HB3 -0.15 0.08 0.11 -0.04 2.02 2.02 1xycA1 PRO 96 HG2 -0.58 -0.01 0.09 -0.04 2.03 1.48 1xycA1 PRO 96 HG3 -0.30 0.08 0.08 -0.04 2.03 1.85 1xycA1 PRO 96 HD2 -0.98 0.03 0.25 -0.04 3.68 2.93 1xycA1 PRO 96 HD3 -0.31 0.27 0.18 -0.04 3.65 3.76 1xycA1 VAL 97 H 0.17 0.08 -0.35 -0.55 8.24 7.58 1xycA1 VAL 97 HA -0.11 0.06 0.37 -0.75 4.13 3.69 1xycA1 VAL 97 HB -0.11 -0.01 0.04 -0.04 2.12 2.00 1xycA1 VAL 97 HG13 -0.84 -0.00 -0.15 -0.04 0.97 -0.07 1xycA1 VAL 97 HG23 -0.27 0.01 0.02 -0.04 0.95 0.67 1xycA1 PHE 98 H -0.04 0.53 -0.48 -0.55 8.34 7.79 1xycA1 PHE 98 HA 0.01 0.30 0.64 -0.75 4.62 4.82 1xycA1 PHE 98 HB2 -0.01 0.09 -0.29 -0.04 3.15 2.90 1xycA1 PHE 98 HB3 -0.03 0.06 -0.13 -0.04 3.06 2.93 1xycA1 PHE 98 HD2 0.02 0.07 -0.14 -0.04 7.28 7.19 1xycA1 PHE 98 HE2 0.14 0.02 -0.00 -0.04 7.38 7.50 1xycA1 PHE 98 HZ 0.11 0.03 -0.05 -0.04 7.32 7.36 1xycA1 LYS 99 H 0.01 0.46 -0.38 -0.55 8.42 7.95 1xycA1 LYS 99 HA 0.03 0.08 0.22 -0.75 4.32 3.88 1xycA1 LYS 99 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1xycA1 LYS 99 HB3 -0.02 0.06 0.14 -0.04 1.79 1.92 1xycA1 LYS 99 HG2 -0.02 0.03 0.04 -0.04 1.46 1.48 1xycA1 LYS 99 HG3 -0.01 -0.05 -0.11 -0.04 1.46 1.25 1xycA1 LYS 99 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1xycA1 LYS 99 HD3 -0.04 0.06 0.05 -0.04 1.68 1.70 1xycA1 LYS 99 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1xycA1 LYS 99 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xycA1 ASP 100 H 0.03 0.11 -0.30 -0.55 8.40 7.70 1xycA1 ASP 100 HA -0.00 0.26 0.96 -0.75 4.63 5.09 1xycA1 ASP 100 HB2 0.00 -0.02 0.01 -0.04 2.71 2.67 1xycA1 ASP 100 HB3 0.02 -0.08 0.11 -0.04 2.70 2.70 1xycA1 GLY 101 H 0.06 0.54 -0.26 -0.55 8.43 8.23 1xycA1 GLY 101 HA2 -0.06 -0.07 0.03 -0.51 4.01 3.40 1xycA1 GLY 101 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 1xycA1 GLY 102 H -0.13 0.01 0.00 -0.55 8.43 7.77 1xycA1 GLY 102 HA2 0.25 0.25 0.84 -0.51 4.01 4.84 1xycA1 GLY 102 HA3 -0.26 0.03 0.39 -0.51 4.01 3.65 1xycA1 PHE 103 H -0.28 0.10 0.12 -0.55 8.34 7.73 1xycA1 PHE 103 HA -0.06 0.16 0.29 -0.75 4.62 4.26 1xycA1 PHE 103 HB2 -0.13 -0.03 0.00 -0.04 3.15 2.96 1xycA1 PHE 103 HB3 -0.13 0.11 0.05 -0.04 3.06 3.06 1xycA1 PHE 103 HD2 -0.28 0.03 -0.08 -0.04 7.28 6.90 1xycA1 PHE 103 HE2 -0.55 0.05 -0.14 -0.04 7.38 6.71 1xycA1 PHE 103 HZ -0.21 0.03 -0.07 -0.04 7.32 7.04 1xycA1 THR 104 H 0.04 -0.10 -0.36 -0.55 8.28 7.31 1xycA1 THR 104 HA 0.05 0.26 0.77 -0.75 4.39 4.72 1xycA1 THR 104 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1xycA1 THR 104 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.03 1xycA1 ALA 105 H 0.07 0.14 -0.50 -0.55 8.40 7.55 1xycA1 ALA 105 HA 0.03 0.28 0.36 -0.75 4.34 4.25 1xycA1 ALA 105 HB3 0.08 0.04 -0.18 -0.04 1.41 1.31 1xycA1 ASN 106 H 0.02 0.14 0.17 -0.55 8.53 8.31 1xycA1 ASN 106 HA 0.02 0.12 0.49 -0.75 4.76 4.63 1xycA1 ASN 106 HB2 0.01 -0.07 0.14 -0.04 2.88 2.92 1xycA1 ASN 106 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 1xycA1 ASN 106 HD21 0.00 0.34 0.19 -0.04 7.03 7.52 1xycA1 ASN 106 HD22 0.00 -0.09 0.09 -0.04 7.74 7.70 1xycA1 ASP 107 H 0.02 0.06 -0.18 -0.55 8.40 7.75 1xycA1 ASP 107 HA 0.01 0.11 0.63 -0.75 4.63 4.62 1xycA1 ASP 107 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1xycA1 ASP 107 HB3 0.01 -0.11 -0.01 -0.04 2.70 2.54 1xycA1 ARG 108 H 0.01 0.22 0.18 -0.55 8.46 8.32 1xycA1 ARG 108 HA 0.03 0.17 0.29 -0.75 4.34 4.08 1xycA1 ARG 108 HB2 0.01 0.10 0.15 -0.04 1.90 2.12 1xycA1 ARG 108 HB3 0.01 -0.05 0.13 -0.04 1.80 1.86 1xycA1 ARG 108 HG2 0.02 -0.05 -0.18 -0.04 1.67 1.42 1xycA1 ARG 108 HG3 0.01 0.04 0.04 -0.04 1.67 1.73 1xycA1 ARG 108 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1xycA1 ARG 108 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 1xycA1 ASP 109 H 0.02 0.10 -0.15 -0.55 8.40 7.82 1xycA1 ASP 109 HA 0.04 0.08 0.25 -0.75 4.63 4.24 1xycA1 ASP 109 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1xycA1 ASP 109 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 1xycA1 VAL 110 H 0.04 0.22 -0.44 -0.55 8.24 7.51 1xycA1 VAL 110 HA 0.09 0.01 0.37 -0.75 4.13 3.86 1xycA1 VAL 110 HB 0.06 0.14 0.08 -0.04 2.12 2.37 1xycA1 VAL 110 HG13 0.12 0.02 -0.04 -0.04 0.97 1.04 1xycA1 VAL 110 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.87 1xycA1 ARG 111 H 0.08 0.35 -0.16 -0.55 8.46 8.18 1xycA1 ARG 111 HA 0.16 0.21 0.39 -0.75 4.34 4.35 1xycA1 ARG 111 HB2 0.05 0.07 0.13 -0.04 1.90 2.11 1xycA1 ARG 111 HB3 0.06 -0.00 0.03 -0.04 1.80 1.84 1xycA1 ARG 111 HG2 0.09 -0.06 -0.14 -0.04 1.67 1.52 1xycA1 ARG 111 HG3 0.06 0.13 -0.15 -0.04 1.67 1.66 1xycA1 ARG 111 HD2 0.05 0.18 -0.05 -0.04 3.22 3.36 1xycA1 ARG 111 HD3 0.04 0.18 -0.20 -0.04 3.22 3.21 1xycA1 ARG 112 H 0.07 0.41 -0.17 -0.55 8.46 8.22 1xycA1 ARG 112 HA 0.02 0.04 0.42 -0.75 4.34 4.07 1xycA1 ARG 112 HB2 0.06 0.07 0.14 -0.04 1.90 2.13 1xycA1 ARG 112 HB3 0.04 -0.02 0.00 -0.04 1.80 1.78 1xycA1 ARG 112 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 1xycA1 ARG 112 HG3 0.03 0.12 0.02 -0.04 1.67 1.80 1xycA1 ARG 112 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1xycA1 ARG 112 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.07 1xycA1 TYR 113 H 0.21 0.52 -0.04 -0.55 8.29 8.43 1xycA1 TYR 113 HA 0.04 -0.01 0.51 -0.75 4.56 4.34 1xycA1 TYR 113 HB2 0.01 0.03 0.14 -0.04 3.06 3.20 1xycA1 TYR 113 HB3 0.05 0.15 0.17 -0.04 2.98 3.31 1xycA1 TYR 113 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 1xycA1 TYR 113 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1xycA1 ALA 114 H 0.25 0.64 -0.20 -0.55 8.40 8.55 1xycA1 ALA 114 HA 0.11 -0.05 0.44 -0.75 4.34 4.08 1xycA1 ALA 114 HB3 0.22 0.06 0.02 -0.04 1.41 1.67 1xycA1 LEU 115 H 0.06 0.51 -0.20 -0.55 8.37 8.19 1xycA1 LEU 115 HA -0.00 -0.00 0.44 -0.75 4.35 4.03 1xycA1 LEU 115 HB2 -0.04 0.17 0.24 -0.04 1.64 1.96 1xycA1 LEU 115 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 1xycA1 LEU 115 HG -0.13 0.06 0.05 -0.04 1.64 1.58 1xycA1 LEU 115 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 1xycA1 LEU 115 HD23 -0.38 -0.02 0.04 -0.04 0.89 0.49 1xycA1 ARG 116 H -0.06 0.55 -0.02 -0.55 8.46 8.37 1xycA1 ARG 116 HA -0.11 0.03 0.45 -0.75 4.34 3.96 1xycA1 ARG 116 HB2 -0.11 0.07 0.17 -0.04 1.90 1.99 1xycA1 ARG 116 HB3 -0.07 -0.04 0.02 -0.04 1.80 1.67 1xycA1 ARG 116 HG2 -0.03 0.17 0.05 -0.04 1.67 1.82 1xycA1 ARG 116 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 1xycA1 ARG 116 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1xycA1 ARG 116 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 1xycA1 LYS 117 H -0.24 0.64 -0.10 -0.55 8.42 8.17 1xycA1 LYS 117 HA -0.13 0.00 0.44 -0.75 4.32 3.88 1xycA1 LYS 117 HB2 -0.47 0.10 0.14 -0.04 1.87 1.60 1xycA1 LYS 117 HB3 -0.13 0.09 0.15 -0.04 1.79 1.85 1xycA1 LYS 117 HG2 -0.02 -0.08 -0.05 -0.04 1.46 1.27 1xycA1 LYS 117 HG3 -0.08 -0.03 0.08 -0.04 1.46 1.39 1xycA1 LYS 117 HD2 0.10 0.01 0.02 -0.04 1.69 1.78 1xycA1 LYS 117 HD3 0.12 0.03 0.04 -0.04 1.68 1.83 1xycA1 LYS 117 HE2 0.14 -0.01 0.05 -0.04 2.99 3.12 1xycA1 LYS 117 HE3 0.59 -0.05 0.06 -0.04 2.99 3.54 1xycA1 THR 118 H -0.03 0.52 -0.17 -0.55 8.28 8.05 1xycA1 THR 118 HA 0.07 -0.06 0.46 -0.75 4.39 4.11 1xycA1 THR 118 HB 0.04 0.17 0.16 -0.04 4.32 4.65 1xycA1 THR 118 HG23 0.16 -0.02 -0.12 -0.04 1.22 1.20 1xycA1 ILE 119 H -0.10 0.61 0.00 -0.55 8.25 8.21 1xycA1 ILE 119 HA -0.12 0.03 0.43 -0.75 4.18 3.76 1xycA1 ILE 119 HB -0.22 0.07 0.18 -0.04 1.89 1.88 1xycA1 ILE 119 HG12 -0.44 -0.01 0.03 -0.04 1.49 1.03 1xycA1 ILE 119 HG13 -0.19 0.05 0.08 -0.04 1.21 1.11 1xycA1 ILE 119 HG23 -0.64 -0.00 -0.10 -0.04 0.93 0.14 1xycA1 ILE 119 HD13 -0.32 -0.01 -0.08 -0.04 0.88 0.42 1xycA1 ARG 120 H -0.07 0.49 -0.23 -0.55 8.46 8.11 1xycA1 ARG 120 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1xycA1 ARG 120 HB2 -0.04 0.17 0.17 -0.04 1.90 2.16 1xycA1 ARG 120 HB3 -0.01 0.07 0.10 -0.04 1.80 1.92 1xycA1 ARG 120 HG2 0.03 -0.03 0.01 -0.04 1.67 1.63 1xycA1 ARG 120 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 1xycA1 ARG 120 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 1xycA1 ARG 120 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1xycA1 ASN 121 H 0.03 0.36 -0.26 -0.55 8.53 8.11 1xycA1 ASN 121 HA 0.14 0.03 0.50 -0.75 4.76 4.68 1xycA1 ASN 121 HB2 0.13 0.02 0.16 -0.04 2.88 3.15 1xycA1 ASN 121 HB3 0.24 0.08 0.03 -0.04 2.79 3.11 1xycA1 ASN 121 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.95 1xycA1 ASN 121 HD22 0.18 0.04 -0.15 -0.04 7.74 7.77 1xycA1 ILE 122 H -0.06 0.53 -0.10 -0.55 8.25 8.07 1xycA1 ILE 122 HA -0.25 0.01 0.40 -0.75 4.18 3.58 1xycA1 ILE 122 HB 0.04 0.12 0.16 -0.04 1.89 2.17 1xycA1 ILE 122 HG12 -1.14 -0.02 -0.06 -0.04 1.49 0.24 1xycA1 ILE 122 HG13 -0.56 0.13 -0.02 -0.04 1.21 0.72 1xycA1 ILE 122 HG23 0.07 0.01 -0.15 -0.04 0.93 0.81 1xycA1 ILE 122 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.79 1xycA1 ASP 123 H 0.09 0.48 -0.20 -0.55 8.40 8.22 1xycA1 ASP 123 HA -0.00 0.05 0.32 -0.75 4.63 4.24 1xycA1 ASP 123 HB2 0.10 0.14 0.13 -0.04 2.71 3.04 1xycA1 ASP 123 HB3 0.11 -0.04 -0.01 -0.04 2.70 2.72 1xycA1 LEU 124 H 0.10 0.28 -0.20 -0.55 8.37 8.00 1xycA1 LEU 124 HA 0.09 0.04 0.52 -0.75 4.35 4.25 1xycA1 LEU 124 HB2 0.12 -0.01 0.10 -0.04 1.64 1.81 1xycA1 LEU 124 HB3 0.21 0.08 0.17 -0.04 1.64 2.06 1xycA1 LEU 124 HG 0.26 0.03 -0.20 -0.04 1.64 1.69 1xycA1 LEU 124 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 1xycA1 LEU 124 HD23 0.12 -0.03 -0.02 -0.04 0.89 0.92 1xycA1 ALA 125 H 0.18 0.62 -0.06 -0.55 8.40 8.60 1xycA1 ALA 125 HA 0.27 -0.03 0.32 -0.75 4.34 4.15 1xycA1 ALA 125 HB3 0.17 0.01 0.03 -0.04 1.41 1.59 1xycA1 VAL 126 H -0.07 0.49 -0.17 -0.55 8.24 7.94 1xycA1 VAL 126 HA -0.10 0.19 0.41 -0.75 4.13 3.87 1xycA1 VAL 126 HB -0.44 0.08 0.10 -0.04 2.12 1.82 1xycA1 VAL 126 HG13 -0.43 -0.01 -0.10 -0.04 0.97 0.39 1xycA1 VAL 126 HG23 -0.51 0.02 -0.05 -0.04 0.95 0.36 1xycA1 GLU 127 H -0.02 0.35 -0.17 -0.55 8.60 8.21 1xycA1 GLU 127 HA -0.01 0.08 0.40 -0.75 4.29 4.01 1xycA1 GLU 127 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1xycA1 GLU 127 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1xycA1 GLU 127 HG2 0.05 0.15 0.23 -0.04 2.34 2.73 1xycA1 GLU 127 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.29 1xycA1 LEU 128 H 0.08 0.40 -0.23 -0.55 8.37 8.08 1xycA1 LEU 128 HA 0.06 0.04 0.60 -0.75 4.35 4.29 1xycA1 LEU 128 HB2 0.20 0.15 0.14 -0.04 1.64 2.08 1xycA1 LEU 128 HB3 0.20 -0.03 0.07 -0.04 1.64 1.84 1xycA1 LEU 128 HG 0.14 -0.02 0.02 -0.04 1.64 1.74 1xycA1 LEU 128 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 1xycA1 LEU 128 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.97 1xycA1 GLY 129 H 0.02 0.40 -0.35 -0.55 8.43 7.96 1xycA1 GLY 129 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 1xycA1 GLY 129 HA3 0.02 0.06 0.77 -0.51 4.01 4.34 1xycA1 ALA 130 H 0.05 0.37 -0.02 -0.55 8.40 8.25 1xycA1 ALA 130 HA 0.02 0.11 0.29 -0.75 4.34 4.01 1xycA1 ALA 130 HB3 0.04 -0.06 -0.19 -0.04 1.41 1.16 1xycA1 LYS 131 H -0.01 0.36 0.35 -0.55 8.42 8.56 1xycA1 LYS 131 HA -0.05 0.31 1.11 -0.75 4.32 4.94 1xycA1 LYS 131 HB2 -0.03 -0.01 0.17 -0.04 1.87 1.96 1xycA1 LYS 131 HB3 -0.07 -0.06 0.16 -0.04 1.79 1.78 1xycA1 LYS 131 HG2 -0.02 0.19 -0.09 -0.04 1.46 1.50 1xycA1 LYS 131 HG3 -0.03 -0.07 0.05 -0.04 1.46 1.37 1xycA1 LYS 131 HD2 -0.05 -0.08 0.08 -0.04 1.69 1.59 1xycA1 LYS 131 HD3 -0.04 0.22 0.10 -0.04 1.68 1.91 1xycA1 LYS 131 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.88 1xycA1 LYS 131 HE3 -0.03 -0.08 0.04 -0.04 2.99 2.88 1xycA1 THR 132 H -0.04 0.32 0.26 -0.55 8.28 8.28 1xycA1 THR 132 HA -0.04 0.26 0.89 -0.75 4.39 4.75 1xycA1 THR 132 HB -0.08 -0.08 0.08 -0.04 4.32 4.20 1xycA1 THR 132 HG23 0.03 -0.03 -0.30 -0.04 1.22 0.87 1xycA1 TYR 133 H 0.02 0.74 0.32 -0.55 8.29 8.82 1xycA1 TYR 133 HA -0.06 0.18 0.96 -0.75 4.56 4.90 1xycA1 TYR 133 HB2 -0.18 0.06 -0.16 -0.04 3.06 2.74 1xycA1 TYR 133 HB3 -0.13 -0.04 0.04 -0.04 2.98 2.81 1xycA1 TYR 133 HD2 0.17 0.00 -0.18 -0.04 7.15 7.10 1xycA1 TYR 133 HE2 0.06 -0.05 -0.21 -0.04 6.85 6.61 1xycA1 VAL 134 H -0.44 0.49 0.27 -0.55 8.24 8.01 1xycA1 VAL 134 HA 0.11 0.31 0.90 -0.75 4.13 4.70 1xycA1 VAL 134 HB -0.19 -0.07 -0.02 -0.04 2.12 1.80 1xycA1 VAL 134 HG13 0.06 -0.02 -0.26 -0.04 0.97 0.71 1xycA1 VAL 134 HG23 -0.18 0.02 -0.22 -0.04 0.95 0.52 1xycA1 ALA 135 H 0.25 0.72 0.32 -0.55 8.40 9.14 1xycA1 ALA 135 HA 0.20 0.06 0.85 -0.75 4.34 4.69 1xycA1 ALA 135 HB3 0.51 0.01 0.04 -0.04 1.41 1.92 1xycA1 TRP 136 H 0.23 0.19 0.05 -0.55 7.97 7.89 1xycA1 TRP 136 HA 0.03 0.36 0.92 -0.75 4.62 5.17 1xycA1 TRP 136 HB2 0.01 0.06 0.00 -0.04 3.23 3.26 1xycA1 TRP 136 HB3 -0.03 -0.09 0.14 -0.04 3.23 3.22 1xycA1 TRP 136 HD1 0.01 0.35 -0.10 -0.04 7.22 7.44 1xycA1 TRP 136 HE1 -0.16 0.09 -0.22 -0.04 10.20 9.87 1xycA1 TRP 136 HE3 -0.58 -0.06 0.00 -0.04 7.59 6.91 1xycA1 TRP 136 HZ2 -0.21 0.28 -0.01 -0.04 7.44 7.46 1xycA1 TRP 136 HZ3 -2.03 -0.06 -0.05 -0.04 7.13 4.95 1xycA1 TRP 136 HH2 -0.39 0.06 -0.02 -0.04 7.19 6.81 1xycA1 GLY 137 H -0.18 0.37 -0.07 -0.55 8.43 8.01 1xycA1 GLY 137 HA2 -0.46 -0.00 0.54 -0.51 4.01 3.58 1xycA1 GLY 137 HA3 -0.30 0.07 0.34 -0.51 4.01 3.61 1xycA1 GLY 138 H -1.41 0.39 -0.10 -0.55 8.43 6.76 1xycA1 GLY 138 HA2 -1.22 0.17 0.14 -0.51 4.01 2.59 1xycA1 GLY 138 HA3 -2.24 0.03 0.19 -0.51 4.01 1.49 1xycA1 ARG 139 H -0.43 0.01 -0.22 -0.55 8.46 7.27 1xycA1 ARG 139 HA -0.16 0.22 0.61 -0.75 4.34 4.26 1xycA1 ARG 139 HB2 -0.12 -0.13 0.03 -0.04 1.90 1.63 1xycA1 ARG 139 HB3 -0.04 0.04 0.01 -0.04 1.80 1.77 1xycA1 ARG 139 HG2 -0.08 -0.20 -0.09 -0.04 1.67 1.27 1xycA1 ARG 139 HG3 0.05 0.10 0.05 -0.04 1.67 1.82 1xycA1 ARG 139 HD2 0.01 0.08 -0.08 -0.04 3.22 3.19 1xycA1 ARG 139 HD3 -0.04 -0.02 -0.16 -0.04 3.22 2.96 1xycA1 GLU 140 H -0.27 0.40 -0.45 -0.55 8.60 7.73 1xycA1 GLU 140 HA -0.09 0.11 0.53 -0.75 4.29 4.09 1xycA1 GLU 140 HB2 -0.15 0.13 0.17 -0.04 2.09 2.21 1xycA1 GLU 140 HB3 -0.09 0.00 0.01 -0.04 1.99 1.88 1xycA1 GLU 140 HG2 -0.28 -0.05 0.01 -0.04 2.34 1.98 1xycA1 GLU 140 HG3 -0.15 0.06 0.02 -0.04 2.34 2.23 1xycA1 GLY 141 H -0.05 0.41 0.15 -0.55 8.43 8.38 1xycA1 GLY 141 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.67 1xycA1 GLY 141 HA3 -0.06 0.29 0.63 -0.51 4.01 4.36 1xycA1 ALA 142 H -0.03 0.53 0.26 -0.55 8.40 8.61 1xycA1 ALA 142 HA -0.02 0.13 0.64 -0.75 4.34 4.34 1xycA1 ALA 142 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 1xycA1 GLU 143 H -0.01 0.15 0.23 -0.55 8.60 8.43 1xycA1 GLU 143 HA -0.01 0.17 0.96 -0.75 4.29 4.65 1xycA1 GLU 143 HB2 -0.01 0.01 0.11 -0.04 2.09 2.15 1xycA1 GLU 143 HB3 -0.00 0.05 0.15 -0.04 1.99 2.14 1xycA1 GLU 143 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1xycA1 GLU 143 HG3 -0.01 0.00 0.12 -0.04 2.34 2.41 1xycA1 SER 144 H -0.01 0.12 0.18 -0.55 8.46 8.20 1xycA1 SER 144 HA -0.00 0.22 0.76 -0.75 4.49 4.71 1xycA1 SER 144 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 1xycA1 SER 144 HB3 -0.00 0.15 -0.09 -0.04 3.93 3.95 1xycA1 GLY 145 H -0.00 0.18 0.15 -0.55 8.43 8.22 1xycA1 GLY 145 HA2 -0.00 0.14 0.30 -0.51 4.01 3.94 1xycA1 GLY 145 HA3 0.00 0.07 0.33 -0.51 4.01 3.91 1xycA1 ALA 146 H -0.00 0.07 -0.04 -0.55 8.40 7.89 1xycA1 ALA 146 HA 0.00 0.21 0.60 -0.75 4.34 4.40 1xycA1 ALA 146 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1xycA1 ALA 147 H -0.00 0.09 -0.42 -0.55 8.40 7.53 1xycA1 ALA 147 HA -0.00 0.07 0.40 -0.75 4.34 4.05 1xycA1 ALA 147 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1xycA1 LYS 148 H -0.00 0.30 -0.40 -0.55 8.42 7.76 1xycA1 LYS 148 HA 0.00 0.15 0.85 -0.75 4.32 4.57 1xycA1 LYS 148 HB2 -0.01 0.04 -0.30 -0.04 1.87 1.56 1xycA1 LYS 148 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 1xycA1 LYS 148 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 1xycA1 LYS 148 HG3 -0.00 -0.09 -0.29 -0.04 1.46 1.04 1xycA1 LYS 148 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1xycA1 LYS 148 HD3 0.00 -0.05 0.10 -0.04 1.68 1.70 1xycA1 LYS 148 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1xycA1 LYS 148 HE3 -0.01 0.16 0.10 -0.04 2.99 3.19 1xycA1 ASP 149 H 0.01 0.21 0.09 -0.55 8.40 8.16 1xycA1 ASP 149 HA 0.01 0.16 0.76 -0.75 4.63 4.81 1xycA1 ASP 149 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1xycA1 ASP 149 HB3 0.01 -0.04 0.22 -0.04 2.70 2.84 1xycA1 VAL 150 H 0.01 0.25 0.11 -0.55 8.24 8.06 1xycA1 VAL 150 HA 0.01 0.09 0.18 -0.75 4.13 3.65 1xycA1 VAL 150 HB 0.01 0.00 0.10 -0.04 2.12 2.20 1xycA1 VAL 150 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1xycA1 VAL 150 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.90 1xycA1 ARG 151 H 0.02 0.11 -0.07 -0.55 8.46 7.97 1xycA1 ARG 151 HA 0.04 0.14 0.44 -0.75 4.34 4.20 1xycA1 ARG 151 HB2 0.02 -0.03 0.07 -0.04 1.90 1.92 1xycA1 ARG 151 HB3 0.02 0.07 0.01 -0.04 1.80 1.87 1xycA1 ARG 151 HG2 0.03 0.06 0.03 -0.04 1.67 1.74 1xycA1 ARG 151 HG3 0.02 -0.07 0.05 -0.04 1.67 1.64 1xycA1 ARG 151 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1xycA1 ARG 151 HD3 0.02 0.04 0.01 -0.04 3.22 3.24 1xycA1 VAL 152 H 0.02 0.13 -0.26 -0.55 8.24 7.58 1xycA1 VAL 152 HA 0.02 0.10 0.45 -0.75 4.13 3.95 1xycA1 VAL 152 HB 0.01 0.09 0.11 -0.04 2.12 2.29 1xycA1 VAL 152 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1xycA1 VAL 152 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1xycA1 ALA 153 H 0.02 0.42 -0.07 -0.55 8.40 8.22 1xycA1 ALA 153 HA 0.03 0.08 0.50 -0.75 4.34 4.19 1xycA1 ALA 153 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1xycA1 LEU 154 H 0.04 0.48 -0.26 -0.55 8.37 8.09 1xycA1 LEU 154 HA 0.09 0.03 0.58 -0.75 4.35 4.29 1xycA1 LEU 154 HB2 0.09 0.12 0.13 -0.04 1.64 1.94 1xycA1 LEU 154 HB3 0.19 0.01 0.02 -0.04 1.64 1.82 1xycA1 LEU 154 HG 0.03 0.10 0.02 -0.04 1.64 1.76 1xycA1 LEU 154 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1xycA1 LEU 154 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1xycA1 ASP 155 H 0.06 0.32 -0.22 -0.55 8.40 8.00 1xycA1 ASP 155 HA 0.06 0.08 0.57 -0.75 4.63 4.59 1xycA1 ASP 155 HB2 0.03 0.19 0.23 -0.04 2.71 3.12 1xycA1 ASP 155 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1xycA1 ARG 156 H 0.05 0.48 -0.07 -0.55 8.46 8.36 1xycA1 ARG 156 HA 0.02 0.02 0.47 -0.75 4.34 4.09 1xycA1 ARG 156 HB2 0.04 0.06 0.18 -0.04 1.90 2.14 1xycA1 ARG 156 HB3 0.03 0.14 0.12 -0.04 1.80 2.05 1xycA1 ARG 156 HG2 0.02 0.11 0.07 -0.04 1.67 1.84 1xycA1 ARG 156 HG3 0.02 0.02 0.00 -0.04 1.67 1.68 1xycA1 ARG 156 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1xycA1 ARG 156 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1xycA1 MET 157 H 0.10 0.45 -0.25 -0.55 8.47 8.22 1xycA1 MET 157 HA 0.11 -0.01 0.47 -0.75 4.52 4.34 1xycA1 MET 157 HB2 0.06 0.05 0.05 -0.04 2.15 2.27 1xycA1 MET 157 HB3 0.13 0.08 0.13 -0.04 2.03 2.34 1xycA1 MET 157 HG2 -0.33 0.02 -0.09 -0.04 2.63 2.18 1xycA1 MET 157 HG3 0.42 -0.02 -0.11 -0.04 2.56 2.80 1xycA1 MET 157 HE3 -0.10 0.02 -0.11 -0.04 2.10 1.87 1xycA1 LYS 158 H 0.23 0.59 -0.21 -0.55 8.42 8.48 1xycA1 LYS 158 HA 0.22 0.01 0.38 -0.75 4.32 4.18 1xycA1 LYS 158 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1xycA1 LYS 158 HB3 0.08 0.10 0.25 -0.04 1.79 2.17 1xycA1 LYS 158 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.14 1xycA1 LYS 158 HG3 -0.13 -0.08 0.02 -0.04 1.46 1.23 1xycA1 LYS 158 HD2 -0.14 0.15 -0.01 -0.04 1.69 1.65 1xycA1 LYS 158 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 1xycA1 LYS 158 HE2 -0.05 0.00 0.02 -0.04 2.99 2.92 1xycA1 LYS 158 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1xycA1 GLU 159 H 0.04 0.56 -0.20 -0.55 8.60 8.45 1xycA1 GLU 159 HA -0.03 -0.00 0.32 -0.75 4.29 3.83 1xycA1 GLU 159 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 1xycA1 GLU 159 HB3 -0.03 0.09 0.17 -0.04 1.99 2.17 1xycA1 GLU 159 HG2 -0.05 -0.05 -0.06 -0.04 2.34 2.14 1xycA1 GLU 159 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1xycA1 ALA 160 H -0.14 0.54 -0.22 -0.55 8.40 8.04 1xycA1 ALA 160 HA -0.36 -0.02 0.32 -0.75 4.34 3.54 1xycA1 ALA 160 HB3 -0.95 0.04 0.15 -0.04 1.41 0.61 1xycA1 PHE 161 H -0.09 0.55 -0.10 -0.55 8.34 8.15 1xycA1 PHE 161 HA -0.21 -0.01 0.37 -0.75 4.62 4.01 1xycA1 PHE 161 HB2 -0.09 0.13 0.11 -0.04 3.15 3.26 1xycA1 PHE 161 HB3 -0.27 0.00 -0.01 -0.04 3.06 2.74 1xycA1 PHE 161 HD2 0.08 0.09 -0.03 -0.04 7.28 7.38 1xycA1 PHE 161 HE2 0.19 -0.02 -0.07 -0.04 7.38 7.43 1xycA1 PHE 161 HZ 0.23 -0.07 -0.05 -0.04 7.32 7.39 1xycA1 ASP 162 H -0.00 0.67 -0.14 -0.55 8.40 8.38 1xycA1 ASP 162 HA 0.08 0.01 0.57 -0.75 4.63 4.54 1xycA1 ASP 162 HB2 -0.02 0.16 0.18 -0.04 2.71 2.99 1xycA1 ASP 162 HB3 0.00 -0.05 0.03 -0.04 2.70 2.65 1xycA1 LEU 163 H -0.07 0.57 -0.09 -0.55 8.37 8.24 1xycA1 LEU 163 HA 0.00 0.03 0.49 -0.75 4.35 4.11 1xycA1 LEU 163 HB2 -0.13 0.15 0.17 -0.04 1.64 1.79 1xycA1 LEU 163 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.49 1xycA1 LEU 163 HG -0.05 0.05 0.04 -0.04 1.64 1.65 1xycA1 LEU 163 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1xycA1 LEU 163 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1xycA1 LEU 164 H -0.11 0.50 -0.08 -0.55 8.37 8.13 1xycA1 LEU 164 HA 0.07 0.00 0.45 -0.75 4.35 4.12 1xycA1 LEU 164 HB2 -0.26 0.13 0.15 -0.04 1.64 1.62 1xycA1 LEU 164 HB3 -0.16 -0.01 0.01 -0.04 1.64 1.44 1xycA1 LEU 164 HG -0.34 0.23 0.05 -0.04 1.64 1.54 1xycA1 LEU 164 HD13 -0.24 -0.03 -0.09 -0.04 0.93 0.54 1xycA1 LEU 164 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 1xycA1 GLY 165 H 0.10 0.39 -0.28 -0.55 8.43 8.10 1xycA1 GLY 165 HA2 0.28 0.06 0.36 -0.51 4.01 4.20 1xycA1 GLY 165 HA3 0.23 0.07 0.31 -0.51 4.01 4.10 1xycA1 GLU 166 H 0.09 0.39 -0.21 -0.55 8.60 8.33 1xycA1 GLU 166 HA 0.05 0.03 0.51 -0.75 4.29 4.13 1xycA1 GLU 166 HB2 0.05 0.12 0.18 -0.04 2.09 2.40 1xycA1 GLU 166 HB3 0.06 0.08 0.20 -0.04 1.99 2.29 1xycA1 GLU 166 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1xycA1 GLU 166 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 1xycA1 TYR 167 H 0.19 0.55 -0.13 -0.55 8.29 8.35 1xycA1 TYR 167 HA -0.02 -0.01 0.42 -0.75 4.56 4.20 1xycA1 TYR 167 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.14 1xycA1 TYR 167 HB3 0.04 0.15 0.19 -0.04 2.98 3.32 1xycA1 TYR 167 HD2 0.04 0.02 -0.04 -0.04 7.15 7.13 1xycA1 TYR 167 HE2 0.10 -0.00 -0.05 -0.04 6.85 6.85 1xycA1 VAL 168 H 0.16 0.52 -0.07 -0.55 8.24 8.30 1xycA1 VAL 168 HA -0.31 0.02 0.37 -0.75 4.13 3.45 1xycA1 VAL 168 HB 0.13 0.01 0.05 -0.04 2.12 2.26 1xycA1 VAL 168 HG13 0.31 0.04 -0.02 -0.04 0.97 1.26 1xycA1 VAL 168 HG23 0.14 0.05 -0.02 -0.04 0.95 1.07 1xycA1 THR 169 H -0.01 0.38 -0.28 -0.55 8.28 7.83 1xycA1 THR 169 HA -0.05 0.08 0.56 -0.75 4.39 4.23 1xycA1 THR 169 HB 0.00 0.13 0.26 -0.04 4.32 4.68 1xycA1 THR 169 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.11 1xycA1 SER 170 H -0.14 0.47 -0.10 -0.55 8.46 8.15 1xycA1 SER 170 HA -0.10 0.05 0.41 -0.75 4.49 4.10 1xycA1 SER 170 HB2 -0.08 -0.08 0.08 -0.04 3.95 3.83 1xycA1 SER 170 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 1xycA1 GLN 171 H -0.45 0.30 -0.28 -0.55 8.47 7.50 1xycA1 GLN 171 HA -0.38 0.08 0.73 -0.75 4.36 4.04 1xycA1 GLN 171 HB2 -1.35 0.03 0.05 -0.04 2.15 0.83 1xycA1 GLN 171 HB3 -1.44 -0.04 0.06 -0.04 2.02 0.56 1xycA1 GLN 171 HG2 -1.15 0.29 0.07 -0.04 2.40 1.57 1xycA1 GLN 171 HG3 -1.24 -0.09 -0.03 -0.04 2.39 0.98 1xycA1 GLN 171 HE21 -0.13 -0.05 -0.07 -0.04 6.97 6.67 1xycA1 GLN 171 HE22 -0.33 -0.00 -0.21 -0.04 7.69 7.11 1xycA1 GLY 172 H -0.21 0.30 -0.54 -0.55 8.43 7.43 1xycA1 GLY 172 HA2 -0.07 0.05 0.31 -0.51 4.01 3.79 1xycA1 GLY 172 HA3 -0.08 -0.03 0.40 -0.51 4.01 3.80 1xycA1 TYR 173 H -0.14 0.42 -0.05 -0.55 8.29 7.96 1xycA1 TYR 173 HA -0.05 0.10 0.57 -0.75 4.56 4.43 1xycA1 TYR 173 HB2 -0.08 -0.03 0.06 -0.04 3.06 2.97 1xycA1 TYR 173 HB3 -0.06 0.01 -0.15 -0.04 2.98 2.74 1xycA1 TYR 173 HD2 -0.06 0.02 -0.12 -0.04 7.15 6.96 1xycA1 TYR 173 HE2 0.02 -0.04 -0.09 -0.04 6.85 6.70 1xycA1 ASP 174 H 0.06 0.16 0.07 -0.55 8.40 8.14 1xycA1 ASP 174 HA -0.01 0.12 0.62 -0.75 4.63 4.60 1xycA1 ASP 174 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 1xycA1 ASP 174 HB3 -0.02 0.02 0.23 -0.04 2.70 2.89 1xycA1 THR 175 H -0.05 0.42 -0.05 -0.55 8.28 8.04 1xycA1 THR 175 HA -0.11 0.28 0.72 -0.75 4.39 4.52 1xycA1 THR 175 HB -0.10 -0.02 -0.45 -0.04 4.32 3.72 1xycA1 THR 175 HG23 -0.15 -0.03 -0.18 -0.04 1.22 0.82 1xycA1 ARG 176 H -0.16 0.59 0.27 -0.55 8.46 8.60 1xycA1 ARG 176 HA -0.19 0.20 0.95 -0.75 4.34 4.54 1xycA1 ARG 176 HB2 -0.21 -0.02 0.10 -0.04 1.90 1.73 1xycA1 ARG 176 HB3 0.02 0.09 0.05 -0.04 1.80 1.91 1xycA1 ARG 176 HG2 -0.13 0.03 -0.07 -0.04 1.67 1.45 1xycA1 ARG 176 HG3 -0.21 0.00 -0.12 -0.04 1.67 1.30 1xycA1 ARG 176 HD2 -0.30 0.12 -0.01 -0.04 3.22 2.99 1xycA1 ARG 176 HD3 -0.23 -0.05 -0.04 -0.04 3.22 2.85 1xycA1 PHE 177 H 0.15 0.76 0.41 -0.55 8.34 9.11 1xycA1 PHE 177 HA 0.23 0.24 1.07 -0.75 4.62 5.40 1xycA1 PHE 177 HB2 0.16 0.00 0.09 -0.04 3.15 3.37 1xycA1 PHE 177 HB3 0.35 -0.08 -0.00 -0.04 3.06 3.29 1xycA1 PHE 177 HD2 -0.01 0.09 -0.04 -0.04 7.28 7.27 1xycA1 PHE 177 HE2 0.02 -0.03 -0.14 -0.04 7.38 7.19 1xycA1 PHE 177 HZ 0.10 0.02 -0.17 -0.04 7.32 7.23 1xycA1 ALA 178 H 0.32 0.63 0.27 -0.55 8.40 9.08 1xycA1 ALA 178 HA 0.15 0.28 0.70 -0.75 4.34 4.72 1xycA1 ALA 178 HB3 0.19 -0.01 -0.35 -0.04 1.41 1.20 1xycA1 ILE 179 H 0.08 0.70 0.32 -0.55 8.25 8.80 1xycA1 ILE 179 HA 0.18 0.09 0.78 -0.75 4.18 4.47 1xycA1 ILE 179 HB 0.02 0.06 0.14 -0.04 1.89 2.07 1xycA1 ILE 179 HG12 -0.20 -0.05 -0.01 -0.04 1.49 1.19 1xycA1 ILE 179 HG13 -0.06 -0.02 -0.09 -0.04 1.21 0.99 1xycA1 ILE 179 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.70 1xycA1 ILE 179 HD13 -0.29 0.01 -0.05 -0.04 0.88 0.51 1xycA1 GLU 180 H 0.21 0.66 0.32 -0.55 8.60 9.24 1xycA1 GLU 180 HA 0.17 0.25 0.76 -0.75 4.29 4.72 1xycA1 GLU 180 HB2 0.18 -0.06 -0.09 -0.04 2.09 2.08 1xycA1 GLU 180 HB3 0.36 -0.13 0.14 -0.04 1.99 2.31 1xycA1 GLU 180 HG2 0.25 0.07 -0.19 -0.04 2.34 2.43 1xycA1 GLU 180 HG3 0.14 0.48 0.06 -0.04 2.34 2.98 1xycA1 PRO 181 HA 0.14 0.24 0.53 -0.51 4.44 4.83 1xycA1 PRO 181 HB2 0.14 -0.10 -0.38 -0.04 2.28 1.90 1xycA1 PRO 181 HB3 0.10 0.20 -0.37 -0.04 2.02 1.91 1xycA1 PRO 181 HG2 0.13 -0.15 -0.20 -0.04 2.03 1.76 1xycA1 PRO 181 HG3 0.10 0.07 -0.19 -0.04 2.03 1.97 1xycA1 PRO 181 HD2 0.18 -0.01 0.08 -0.04 3.68 3.88 1xycA1 PRO 181 HD3 0.14 0.33 0.11 -0.04 3.65 4.19 1xycA1 LYS 182 H 0.07 0.42 0.01 -0.55 8.42 8.37 1xycA1 LYS 182 HA -0.09 0.01 0.42 -0.75 4.32 3.91 1xycA1 LYS 182 HB2 -0.08 0.04 -0.22 -0.04 1.87 1.57 1xycA1 LYS 182 HB3 0.22 -0.02 -0.11 -0.04 1.79 1.84 1xycA1 LYS 182 HG2 -0.18 0.03 0.01 -0.04 1.46 1.28 1xycA1 LYS 182 HG3 -1.02 -0.12 0.12 -0.04 1.46 0.40 1xycA1 LYS 182 HD2 -0.31 -0.13 -0.04 -0.04 1.69 1.16 1xycA1 LYS 182 HD3 0.24 0.11 -0.07 -0.04 1.68 1.92 1xycA1 LYS 182 HE2 -0.09 0.28 0.21 -0.04 2.99 3.34 1xycA1 LYS 182 HE3 -0.32 -0.19 0.04 -0.04 2.99 2.48 1xycA1 PRO 183 HA -0.05 -0.00 0.51 -0.51 4.44 4.39 1xycA1 PRO 183 HB2 -0.02 0.01 0.02 -0.04 2.28 2.26 1xycA1 PRO 183 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1xycA1 PRO 183 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 1xycA1 PRO 183 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.98 1xycA1 PRO 183 HD2 -0.08 0.07 0.28 -0.04 3.68 3.90 1xycA1 PRO 183 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 1xycA1 ASN 184 H -0.03 0.29 -0.00 -0.55 8.53 8.23 1xycA1 ASN 184 HA -0.02 0.03 0.38 -0.75 4.76 4.39 1xycA1 ASN 184 HB2 0.00 0.09 0.05 -0.04 2.88 2.98 1xycA1 ASN 184 HB3 -0.01 0.10 -0.15 -0.04 2.79 2.69 1xycA1 ASN 184 HD21 0.01 0.03 -0.08 -0.04 7.03 6.95 1xycA1 ASN 184 HD22 -0.00 -0.02 -0.18 -0.04 7.74 7.50 1xycA1 GLU 185 H 0.01 0.61 -0.02 -0.55 8.60 8.65 1xycA1 GLU 185 HA 0.03 0.00 0.20 -0.75 4.29 3.77 1xycA1 GLU 185 HB2 0.04 -0.03 -0.23 -0.04 2.09 1.83 1xycA1 GLU 185 HB3 0.03 0.10 0.26 -0.04 1.99 2.34 1xycA1 GLU 185 HG2 0.06 0.04 -0.09 -0.04 2.34 2.30 1xycA1 GLU 185 HG3 0.06 -0.00 -0.03 -0.04 2.34 2.33 1xycA1 PRO 186 HA 0.04 0.02 0.25 -0.51 4.44 4.23 1xycA1 PRO 186 HB2 0.02 0.03 -0.01 -0.04 2.28 2.29 1xycA1 PRO 186 HB3 0.06 0.01 0.00 -0.04 2.02 2.05 1xycA1 PRO 186 HG2 -0.03 0.09 -0.13 -0.04 2.03 1.91 1xycA1 PRO 186 HG3 0.07 -0.03 -0.06 -0.04 2.03 1.97 1xycA1 PRO 186 HD2 0.00 0.20 0.08 -0.04 3.68 3.92 1xycA1 PRO 186 HD3 0.29 0.08 0.32 -0.04 3.65 4.30 1xycA1 ARG 187 H -0.03 0.25 -0.10 -0.55 8.46 8.04 1xycA1 ARG 187 HA -0.02 0.12 0.51 -0.75 4.34 4.20 1xycA1 ARG 187 HB2 -0.05 0.03 -0.42 -0.04 1.90 1.42 1xycA1 ARG 187 HB3 -0.04 -0.10 -0.18 -0.04 1.80 1.44 1xycA1 ARG 187 HG2 -0.10 0.31 -0.12 -0.04 1.67 1.72 1xycA1 ARG 187 HG3 -0.08 -0.02 -0.65 -0.04 1.67 0.87 1xycA1 ARG 187 HD2 -0.04 -0.05 -0.31 -0.04 3.22 2.78 1xycA1 ARG 187 HD3 -0.06 0.07 -0.13 -0.04 3.22 3.06 1xycA1 GLY 188 H -0.01 0.11 0.01 -0.55 8.43 7.99 1xycA1 GLY 188 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 1xycA1 GLY 188 HA3 -0.01 0.01 0.46 -0.51 4.01 3.96 1xycA1 ASP 189 H -0.02 0.31 -0.02 -0.55 8.40 8.12 1xycA1 ASP 189 HA -0.03 0.29 0.81 -0.75 4.63 4.94 1xycA1 ASP 189 HB2 -0.03 -0.12 0.02 -0.04 2.71 2.54 1xycA1 ASP 189 HB3 -0.04 0.07 -0.06 -0.04 2.70 2.63 1xycA1 ILE 190 H -0.05 0.66 0.12 -0.55 8.25 8.43 1xycA1 ILE 190 HA -0.08 0.18 0.76 -0.75 4.18 4.28 1xycA1 ILE 190 HB -0.05 0.24 -0.16 -0.04 1.89 1.88 1xycA1 ILE 190 HG12 -0.11 0.06 -0.28 -0.04 1.49 1.12 1xycA1 ILE 190 HG13 -0.04 -0.17 -0.42 -0.04 1.21 0.54 1xycA1 ILE 190 HG23 -0.13 0.05 -0.11 -0.04 0.93 0.70 1xycA1 ILE 190 HD13 0.00 -0.04 -0.49 -0.04 0.88 0.31 1xycA1 LEU 191 H -0.09 0.55 0.19 -0.55 8.37 8.47 1xycA1 LEU 191 HA -0.08 -0.02 0.47 -0.75 4.35 3.96 1xycA1 LEU 191 HB2 -0.10 0.01 -0.02 -0.04 1.64 1.49 1xycA1 LEU 191 HB3 -0.09 -0.05 -0.08 -0.04 1.64 1.38 1xycA1 LEU 191 HG -0.06 0.10 -0.31 -0.04 1.64 1.33 1xycA1 LEU 191 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.67 1xycA1 LEU 191 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 1xycA1 LEU 192 H -0.09 0.05 0.08 -0.55 8.37 7.86 1xycA1 LEU 192 HA -0.02 -0.06 0.22 -0.75 4.35 3.74 1xycA1 LEU 192 HB2 -0.09 0.20 0.18 -0.04 1.64 1.90 1xycA1 LEU 192 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1xycA1 LEU 192 HG -0.28 -0.05 -0.34 -0.04 1.64 0.92 1xycA1 LEU 192 HD13 -0.56 0.00 -0.09 -0.04 0.93 0.24 1xycA1 LEU 192 HD23 -0.21 0.02 -0.11 -0.04 0.89 0.55 1xycA1 PRO 193 HA -0.06 0.31 0.01 -0.51 4.44 4.20 1xycA1 PRO 193 HB2 -0.13 -0.06 0.01 -0.04 2.28 2.07 1xycA1 PRO 193 HB3 -0.13 0.31 0.15 -0.04 2.02 2.31 1xycA1 PRO 193 HG2 -0.85 -0.10 0.02 -0.04 2.03 1.05 1xycA1 PRO 193 HG3 -0.42 0.05 0.06 -0.04 2.03 1.68 1xycA1 PRO 193 HD2 -0.49 -0.04 0.17 -0.04 3.68 3.29 1xycA1 PRO 193 HD3 -0.22 0.20 0.15 -0.04 3.65 3.74 1xycA1 THR 194 H 0.02 0.08 -0.22 -0.55 8.28 7.61 1xycA1 THR 194 HA 0.11 0.27 0.75 -0.75 4.39 4.77 1xycA1 THR 194 HB 0.13 -0.02 0.09 -0.04 4.32 4.48 1xycA1 THR 194 HG23 0.08 0.06 -0.21 -0.04 1.22 1.10 1xycA1 VAL 195 H 0.12 0.19 0.09 -0.55 8.24 8.09 1xycA1 VAL 195 HA 0.09 0.14 0.33 -0.75 4.13 3.94 1xycA1 VAL 195 HB 0.06 -0.08 0.10 -0.04 2.12 2.15 1xycA1 VAL 195 HG13 0.02 0.06 -0.16 -0.04 0.97 0.85 1xycA1 VAL 195 HG23 0.08 0.02 0.00 -0.04 0.95 1.01 1xycA1 GLY 196 H 0.10 0.07 -0.18 -0.55 8.43 7.86 1xycA1 GLY 196 HA2 0.03 0.16 0.34 -0.51 4.01 4.03 1xycA1 GLY 196 HA3 -0.00 0.08 0.24 -0.51 4.01 3.82 1xycA1 HIS 197 H 0.25 0.06 -0.31 -0.55 8.41 7.87 1xycA1 HIS 197 HA 0.04 0.09 0.32 -0.75 4.63 4.33 1xycA1 HIS 197 HB2 0.02 0.02 -0.01 -0.04 3.26 3.25 1xycA1 HIS 197 HB3 0.01 0.01 0.01 -0.04 3.20 3.19 1xycA1 HIS 197 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1xycA1 HIS 197 HE1 0.02 0.05 -0.04 -0.04 7.75 7.74 1xycA1 ALA 198 H 0.13 0.39 -0.24 -0.55 8.40 8.14 1xycA1 ALA 198 HA 0.08 0.02 0.40 -0.75 4.34 4.09 1xycA1 ALA 198 HB3 0.06 0.04 0.00 -0.04 1.41 1.48 1xycA1 LEU 199 H 0.06 0.56 -0.12 -0.55 8.37 8.32 1xycA1 LEU 199 HA 0.02 0.07 0.31 -0.75 4.35 3.99 1xycA1 LEU 199 HB2 0.04 0.03 0.16 -0.04 1.64 1.83 1xycA1 LEU 199 HB3 0.04 0.02 -0.02 -0.04 1.64 1.63 1xycA1 LEU 199 HG 0.03 0.10 0.00 -0.04 1.64 1.74 1xycA1 LEU 199 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 1xycA1 LEU 199 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1xycA1 ALA 200 H 0.05 0.47 -0.16 -0.55 8.40 8.22 1xycA1 ALA 200 HA 0.02 0.05 0.36 -0.75 4.34 4.01 1xycA1 ALA 200 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 1xycA1 PHE 201 H 0.20 0.44 -0.22 -0.55 8.34 8.21 1xycA1 PHE 201 HA -0.03 -0.02 0.35 -0.75 4.62 4.17 1xycA1 PHE 201 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1xycA1 PHE 201 HB3 -0.04 0.16 0.15 -0.04 3.06 3.29 1xycA1 PHE 201 HD2 -0.10 0.03 -0.10 -0.04 7.28 7.07 1xycA1 PHE 201 HE2 -0.16 0.03 -0.09 -0.04 7.38 7.12 1xycA1 PHE 201 HZ 0.13 -0.03 -0.49 -0.04 7.32 6.89 1xycA1 ILE 202 H 0.04 0.48 -0.16 -0.55 8.25 8.06 1xycA1 ILE 202 HA -0.34 -0.05 0.39 -0.75 4.18 3.42 1xycA1 ILE 202 HB -0.03 0.17 0.11 -0.04 1.89 2.10 1xycA1 ILE 202 HG12 -0.05 -0.07 -0.05 -0.04 1.49 1.27 1xycA1 ILE 202 HG13 0.04 0.01 0.02 -0.04 1.21 1.23 1xycA1 ILE 202 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 1xycA1 ILE 202 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.59 1xycA1 GLU 203 H -0.08 0.36 -0.37 -0.55 8.60 7.97 1xycA1 GLU 203 HA -0.07 0.06 0.44 -0.75 4.29 3.97 1xycA1 GLU 203 HB2 -0.04 0.23 0.13 -0.04 2.09 2.37 1xycA1 GLU 203 HB3 -0.04 -0.08 0.09 -0.04 1.99 1.92 1xycA1 GLU 203 HG2 -0.02 0.18 0.07 -0.04 2.34 2.53 1xycA1 GLU 203 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.23 1xycA1 ARG 204 H -0.25 0.46 -0.40 -0.55 8.46 7.71 1xycA1 ARG 204 HA -0.11 0.10 0.69 -0.75 4.34 4.26 1xycA1 ARG 204 HB2 -0.21 0.11 0.11 -0.04 1.90 1.86 1xycA1 ARG 204 HB3 -0.20 -0.09 0.07 -0.04 1.80 1.54 1xycA1 ARG 204 HG2 -0.05 -0.09 -0.00 -0.04 1.67 1.49 1xycA1 ARG 204 HG3 -0.06 -0.03 0.05 -0.04 1.67 1.58 1xycA1 ARG 204 HD2 -0.06 0.09 -0.29 -0.04 3.22 2.92 1xycA1 ARG 204 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 1xycA1 LEU 205 H -0.27 0.46 -0.28 -0.55 8.37 7.73 1xycA1 LEU 205 HA -0.25 0.04 0.64 -0.75 4.35 4.03 1xycA1 LEU 205 HB2 -0.36 0.22 0.03 -0.04 1.64 1.50 1xycA1 LEU 205 HB3 -0.38 -0.16 -0.00 -0.04 1.64 1.05 1xycA1 LEU 205 HG -0.76 0.13 -0.03 -0.04 1.64 0.94 1xycA1 LEU 205 HD13 -1.11 -0.00 -0.06 -0.04 0.93 -0.29 1xycA1 LEU 205 HD23 -0.42 -0.03 -0.05 -0.04 0.89 0.36 1xycA1 GLU 206 H -0.07 0.07 0.12 -0.55 8.60 8.17 1xycA1 GLU 206 HA -0.02 0.13 0.45 -0.75 4.29 4.10 1xycA1 GLU 206 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1xycA1 GLU 206 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.04 1xycA1 GLU 206 HG2 0.04 -0.07 0.08 -0.04 2.34 2.35 1xycA1 GLU 206 HG3 0.06 0.06 -0.19 -0.04 2.34 2.23 1xycA1 ARG 207 H 0.12 0.04 -0.33 -0.55 8.46 7.74 1xycA1 ARG 207 HA 0.09 0.23 0.85 -0.75 4.34 4.76 1xycA1 ARG 207 HB2 0.26 -0.04 0.09 -0.04 1.90 2.17 1xycA1 ARG 207 HB3 0.15 -0.03 0.14 -0.04 1.80 2.02 1xycA1 ARG 207 HG2 0.07 0.05 -0.01 -0.04 1.67 1.74 1xycA1 ARG 207 HG3 0.08 -0.04 -0.32 -0.04 1.67 1.34 1xycA1 ARG 207 HD2 0.11 -0.05 -0.10 -0.04 3.22 3.14 1xycA1 ARG 207 HD3 0.08 0.03 0.00 -0.04 3.22 3.29 1xycA1 PRO 208 HA 0.13 0.09 0.25 -0.51 4.44 4.40 1xycA1 PRO 208 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 1xycA1 PRO 208 HB3 0.00 0.07 0.02 -0.04 2.02 2.07 1xycA1 PRO 208 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.04 1xycA1 PRO 208 HG3 -0.03 0.23 0.02 -0.04 2.03 2.22 1xycA1 PRO 208 HD2 0.04 0.02 0.10 -0.04 3.68 3.80 1xycA1 PRO 208 HD3 0.03 0.30 -0.29 -0.04 3.65 3.65 1xycA1 GLU 209 H 0.11 0.06 -0.28 -0.55 8.60 7.94 1xycA1 GLU 209 HA 0.13 0.13 0.28 -0.75 4.29 4.08 1xycA1 GLU 209 HB2 0.07 0.04 0.06 -0.04 2.09 2.23 1xycA1 GLU 209 HB3 0.06 -0.02 0.08 -0.04 1.99 2.07 1xycA1 GLU 209 HG2 0.06 0.06 -0.16 -0.04 2.34 2.26 1xycA1 GLU 209 HG3 0.04 0.00 -0.04 -0.04 2.34 2.30 1xycA1 LEU 210 H 0.14 0.34 -0.25 -0.55 8.37 8.05 1xycA1 LEU 210 HA 0.03 0.10 0.58 -0.75 4.35 4.30 1xycA1 LEU 210 HB2 -0.02 0.13 0.16 -0.04 1.64 1.87 1xycA1 LEU 210 HB3 -0.67 -0.08 0.05 -0.04 1.64 0.90 1xycA1 LEU 210 HG -0.01 0.04 0.15 -0.04 1.64 1.78 1xycA1 LEU 210 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1xycA1 LEU 210 HD23 0.08 -0.03 0.08 -0.04 0.89 0.97 1xycA1 TYR 211 H 0.27 0.56 -0.22 -0.55 8.29 8.35 1xycA1 TYR 211 HA 0.28 0.23 1.11 -0.75 4.56 5.42 1xycA1 TYR 211 HB2 -0.02 0.09 0.09 -0.04 3.06 3.19 1xycA1 TYR 211 HB3 -0.03 -0.07 0.00 -0.04 2.98 2.83 1xycA1 TYR 211 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 1xycA1 TYR 211 HE2 -0.05 -0.04 -0.04 -0.04 6.85 6.68 1xycA1 GLY 212 H -0.11 0.52 0.41 -0.55 8.43 8.71 1xycA1 GLY 212 HA2 -0.50 0.13 0.74 -0.51 4.01 3.87 1xycA1 GLY 212 HA3 -1.78 0.10 0.46 -0.51 4.01 2.28 1xycA1 VAL 213 H -0.22 0.63 0.41 -0.55 8.24 8.51 1xycA1 VAL 213 HA 0.02 0.16 1.11 -0.75 4.13 4.67 1xycA1 VAL 213 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 1xycA1 VAL 213 HG13 0.01 0.00 -0.13 -0.04 0.97 0.80 1xycA1 VAL 213 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1xycA1 ASN 214 H 0.11 0.67 -0.06 -0.55 8.53 8.70 1xycA1 ASN 214 HA 0.17 0.37 0.55 -0.75 4.76 5.10 1xycA1 ASN 214 HB2 0.15 0.02 -0.31 -0.04 2.88 2.70 1xycA1 ASN 214 HB3 0.13 -0.04 -0.25 -0.04 2.79 2.59 1xycA1 ASN 214 HD21 0.17 -0.03 -0.26 -0.04 7.03 6.86 1xycA1 ASN 214 HD22 0.10 -0.05 -0.19 -0.04 7.74 7.55 1xycA1 PRO 215 HA 0.18 0.06 0.53 -0.51 4.44 4.70 1xycA1 PRO 215 HB2 0.28 -0.01 -0.09 -0.04 2.28 2.43 1xycA1 PRO 215 HB3 0.19 -0.07 0.04 -0.04 2.02 2.14 1xycA1 PRO 215 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 1xycA1 PRO 215 HG3 0.05 -0.00 -0.03 -0.04 2.03 2.01 1xycA1 PRO 215 HD2 0.08 0.12 0.24 -0.04 3.68 4.09 1xycA1 PRO 215 HD3 0.07 0.36 -0.26 -0.04 3.65 3.79 1xycA1 GLU 216 H 0.14 0.19 0.19 -0.55 8.60 8.57 1xycA1 GLU 216 HA -0.10 0.43 1.02 -0.75 4.29 4.88 1xycA1 GLU 216 HB2 -0.29 0.12 -0.08 -0.04 2.09 1.81 1xycA1 GLU 216 HB3 -0.76 0.02 0.11 -0.04 1.99 1.31 1xycA1 GLU 216 HG2 -0.46 -0.39 -0.33 -0.04 2.34 1.12 1xycA1 GLU 216 HG3 -0.27 0.14 -0.07 -0.04 2.34 2.10 1xycA1 VAL 217 H -0.49 0.60 0.23 -0.55 8.24 8.03 1xycA1 VAL 217 HA -2.15 0.02 0.33 -0.75 4.13 1.58 1xycA1 VAL 217 HB -0.25 -0.12 0.16 -0.04 2.12 1.87 1xycA1 VAL 217 HG13 -0.19 0.03 -0.04 -0.04 0.97 0.73 1xycA1 VAL 217 HG23 -0.25 0.09 0.16 -0.04 0.95 0.91 1xycA1 GLY 218 H -0.23 0.17 -0.17 -0.55 8.43 7.65 1xycA1 GLY 218 HA2 -0.09 0.02 0.18 -0.51 4.01 3.61 1xycA1 GLY 218 HA3 -0.08 0.06 0.15 -0.51 4.01 3.63 1xycA1 HIS 219 H -0.09 0.17 -0.33 -0.55 8.41 7.61 1xycA1 HIS 219 HA -0.03 0.10 0.52 -0.75 4.63 4.47 1xycA1 HIS 219 HB2 0.02 0.03 0.18 -0.04 3.26 3.46 1xycA1 HIS 219 HB3 0.04 0.04 0.06 -0.04 3.20 3.29 1xycA1 HIS 219 HD2 -0.09 -0.14 -0.15 -0.04 6.97 6.54 1xycA1 HIS 219 HE1 -0.45 -0.02 -0.09 -0.04 7.75 7.15 1xycA1 GLU 220 H 0.11 0.43 0.03 -0.55 8.60 8.62 1xycA1 GLU 220 HA 0.13 0.11 0.47 -0.75 4.29 4.25 1xycA1 GLU 220 HB2 0.32 0.08 -0.02 -0.04 2.09 2.42 1xycA1 GLU 220 HB3 0.18 -0.08 -0.04 -0.04 1.99 2.01 1xycA1 GLU 220 HG2 0.34 0.13 0.06 -0.04 2.34 2.83 1xycA1 GLU 220 HG3 0.41 -0.00 -0.02 -0.04 2.34 2.69 1xycA1 GLN 221 H 0.02 0.35 -0.21 -0.55 8.47 8.08 1xycA1 GLN 221 HA 0.03 0.10 0.59 -0.75 4.36 4.33 1xycA1 GLN 221 HB2 -0.03 0.06 0.03 -0.04 2.15 2.17 1xycA1 GLN 221 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.93 1xycA1 GLN 221 HG2 0.03 0.06 0.06 -0.04 2.40 2.51 1xycA1 GLN 221 HG3 -0.02 0.22 0.08 -0.04 2.39 2.62 1xycA1 GLN 221 HE21 -0.01 -0.02 0.08 -0.04 6.97 6.99 1xycA1 GLN 221 HE22 0.05 -0.05 0.07 -0.04 7.69 7.71 1xycA1 MET 222 H 0.03 0.35 -0.35 -0.55 8.47 7.95 1xycA1 MET 222 HA -0.01 0.08 0.66 -0.75 4.52 4.50 1xycA1 MET 222 HB2 0.01 0.21 0.22 -0.04 2.15 2.55 1xycA1 MET 222 HB3 -0.00 -0.04 0.10 -0.04 2.03 2.05 1xycA1 MET 222 HG2 -0.03 0.15 0.10 -0.04 2.63 2.81 1xycA1 MET 222 HG3 -0.01 0.14 0.11 -0.04 2.56 2.76 1xycA1 MET 222 HE3 -0.01 0.04 0.01 -0.04 2.10 2.09 1xycA1 ALA 223 H 0.04 0.26 -0.35 -0.55 8.40 7.79 1xycA1 ALA 223 HA 0.02 0.21 0.84 -0.75 4.34 4.66 1xycA1 ALA 223 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 1xycA1 GLY 224 H 0.02 0.28 -0.52 -0.55 8.43 7.66 1xycA1 GLY 224 HA2 0.01 0.03 0.29 -0.51 4.01 3.82 1xycA1 GLY 224 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1xycA1 LEU 225 H 0.04 0.39 -0.11 -0.55 8.37 8.15 1xycA1 LEU 225 HA 0.02 0.14 0.54 -0.75 4.35 4.29 1xycA1 LEU 225 HB2 0.08 0.02 -0.06 -0.04 1.64 1.65 1xycA1 LEU 225 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.55 1xycA1 LEU 225 HG 0.05 0.11 -0.16 -0.04 1.64 1.60 1xycA1 LEU 225 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.94 1xycA1 LEU 225 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1xycA1 ASN 226 H -0.02 0.17 0.10 -0.55 8.53 8.24 1xycA1 ASN 226 HA -0.02 0.11 0.63 -0.75 4.76 4.73 1xycA1 ASN 226 HB2 -0.23 0.11 0.09 -0.04 2.88 2.82 1xycA1 ASN 226 HB3 -0.29 -0.02 0.21 -0.04 2.79 2.64 1xycA1 ASN 226 HD21 -0.41 0.04 -0.01 -0.04 7.03 6.60 1xycA1 ASN 226 HD22 -0.40 0.06 0.01 -0.04 7.74 7.37 1xycA1 PHE 227 H 0.19 0.25 0.13 -0.55 8.34 8.36 1xycA1 PHE 227 HA 0.03 0.01 0.36 -0.75 4.62 4.27 1xycA1 PHE 227 HB2 0.03 0.07 0.11 -0.04 3.15 3.32 1xycA1 PHE 227 HB3 0.05 0.06 0.10 -0.04 3.06 3.23 1xycA1 PHE 227 HD2 0.05 0.00 -0.08 -0.04 7.28 7.21 1xycA1 PHE 227 HE2 0.01 0.01 -0.22 -0.04 7.38 7.15 1xycA1 PHE 227 HZ -0.02 0.15 -0.30 -0.04 7.32 7.11 1xycA1 PRO 228 HA -0.06 0.11 0.50 -0.51 4.44 4.47 1xycA1 PRO 228 HB2 0.10 0.00 -0.06 -0.04 2.28 2.28 1xycA1 PRO 228 HB3 0.12 0.18 -0.11 -0.04 2.02 2.17 1xycA1 PRO 228 HG2 0.23 0.02 0.03 -0.04 2.03 2.27 1xycA1 PRO 228 HG3 0.22 0.12 -0.01 -0.04 2.03 2.32 1xycA1 PRO 228 HD2 0.10 0.02 0.04 -0.04 3.68 3.79 1xycA1 PRO 228 HD3 0.29 0.09 0.13 -0.04 3.65 4.12 1xycA1 HIS 229 H 0.07 0.10 -0.34 -0.55 8.41 7.69 1xycA1 HIS 229 HA -0.09 0.10 0.47 -0.75 4.63 4.35 1xycA1 HIS 229 HB2 -0.05 0.10 0.14 -0.04 3.26 3.41 1xycA1 HIS 229 HB3 -0.07 0.01 -0.00 -0.04 3.20 3.09 1xycA1 HIS 229 HD2 -0.11 -0.06 -0.16 -0.04 6.97 6.60 1xycA1 HIS 229 HE1 -0.11 0.03 -0.01 -0.04 7.75 7.61 1xycA1 GLY 230 H -0.01 0.44 -0.05 -0.55 8.43 8.27 1xycA1 GLY 230 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1xycA1 GLY 230 HA3 -0.06 -0.02 0.29 -0.51 4.01 3.72 1xycA1 ILE 231 H -0.32 0.55 -0.11 -0.55 8.25 7.82 1xycA1 ILE 231 HA -0.20 0.02 0.50 -0.75 4.18 3.75 1xycA1 ILE 231 HB -0.26 0.08 0.13 -0.04 1.89 1.81 1xycA1 ILE 231 HG12 -1.20 0.11 0.02 -0.04 1.49 0.38 1xycA1 ILE 231 HG13 -0.82 -0.02 -0.08 -0.04 1.21 0.25 1xycA1 ILE 231 HG23 -0.17 0.02 -0.10 -0.04 0.93 0.63 1xycA1 ILE 231 HD13 -0.37 -0.01 -0.06 -0.04 0.88 0.40 1xycA1 ALA 232 H -0.07 0.50 -0.13 -0.55 8.40 8.15 1xycA1 ALA 232 HA -0.01 0.06 0.44 -0.75 4.34 4.08 1xycA1 ALA 232 HB3 -0.07 0.03 0.11 -0.04 1.41 1.43 1xycA1 GLN 233 H -0.04 0.47 -0.15 -0.55 8.47 8.20 1xycA1 GLN 233 HA 0.07 0.08 0.59 -0.75 4.36 4.35 1xycA1 GLN 233 HB2 -0.06 0.01 0.10 -0.04 2.15 2.16 1xycA1 GLN 233 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1xycA1 GLN 233 HG2 0.12 0.01 -0.16 -0.04 2.40 2.33 1xycA1 GLN 233 HG3 0.08 0.02 0.05 -0.04 2.39 2.50 1xycA1 GLN 233 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1xycA1 GLN 233 HE22 0.12 0.05 -0.04 -0.04 7.69 7.77 1xycA1 ALA 234 H 0.00 0.47 -0.15 -0.55 8.40 8.17 1xycA1 ALA 234 HA 0.05 0.04 0.44 -0.75 4.34 4.11 1xycA1 ALA 234 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1xycA1 LEU 235 H 0.04 0.52 -0.15 -0.55 8.37 8.23 1xycA1 LEU 235 HA 0.07 -0.01 0.53 -0.75 4.35 4.17 1xycA1 LEU 235 HB2 0.06 0.06 0.16 -0.04 1.64 1.88 1xycA1 LEU 235 HB3 0.07 0.05 -0.01 -0.04 1.64 1.71 1xycA1 LEU 235 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 1xycA1 LEU 235 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xycA1 LEU 235 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 1xycA1 TRP 236 H 0.24 0.55 -0.05 -0.55 7.97 8.16 1xycA1 TRP 236 HA -0.01 0.05 0.42 -0.75 4.62 4.33 1xycA1 TRP 236 HB2 -0.03 0.03 0.14 -0.04 3.23 3.33 1xycA1 TRP 236 HB3 -0.03 0.03 0.20 -0.04 3.23 3.39 1xycA1 TRP 236 HD1 -0.02 0.01 0.03 -0.04 7.22 7.21 1xycA1 TRP 236 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.12 1xycA1 TRP 236 HE3 -0.02 0.07 -0.07 -0.04 7.59 7.53 1xycA1 TRP 236 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.34 1xycA1 TRP 236 HZ3 -0.02 -0.03 -0.04 -0.04 7.13 7.00 1xycA1 TRP 236 HH2 -0.02 -0.04 -0.02 -0.04 7.19 7.07 1xycA1 ALA 237 H 0.19 0.37 -0.33 -0.55 8.40 8.08 1xycA1 ALA 237 HA -0.26 0.06 0.48 -0.75 4.34 3.87 1xycA1 ALA 237 HB3 0.07 -0.02 0.09 -0.04 1.41 1.50 1xycA1 GLY 238 H 0.02 0.39 -0.54 -0.55 8.43 7.74 1xycA1 GLY 238 HA2 0.05 0.04 0.32 -0.51 4.01 3.91 1xycA1 GLY 238 HA3 0.01 0.04 0.49 -0.51 4.01 4.04 1xycA1 LYS 239 H 0.03 0.55 0.04 -0.55 8.42 8.49 1xycA1 LYS 239 HA -0.08 0.30 0.84 -0.75 4.32 4.63 1xycA1 LYS 239 HB2 -0.05 -0.04 0.06 -0.04 1.87 1.80 1xycA1 LYS 239 HB3 -0.21 -0.20 0.23 -0.04 1.79 1.57 1xycA1 LYS 239 HG2 -0.03 0.24 -0.42 -0.04 1.46 1.22 1xycA1 LYS 239 HG3 -0.04 -0.10 -0.05 -0.04 1.46 1.23 1xycA1 LYS 239 HD2 -0.18 -0.05 0.18 -0.04 1.69 1.61 1xycA1 LYS 239 HD3 -0.14 0.09 0.02 -0.04 1.68 1.61 1xycA1 LYS 239 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 1xycA1 LYS 239 HE3 -0.02 -0.13 -0.03 -0.04 2.99 2.78 1xycA1 LEU 240 H 0.11 0.19 -0.15 -0.55 8.37 7.97 1xycA1 LEU 240 HA 0.05 0.08 0.69 -0.75 4.35 4.42 1xycA1 LEU 240 HB2 -0.00 -0.09 -0.08 -0.04 1.64 1.43 1xycA1 LEU 240 HB3 0.08 0.05 0.11 -0.04 1.64 1.84 1xycA1 LEU 240 HG -0.10 0.04 -0.20 -0.04 1.64 1.34 1xycA1 LEU 240 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 1xycA1 LEU 240 HD23 -0.36 -0.01 -0.06 -0.04 0.89 0.42 1xycA1 PHE 241 H 0.21 0.35 0.31 -0.55 8.34 8.66 1xycA1 PHE 241 HA 0.12 0.14 0.56 -0.75 4.62 4.68 1xycA1 PHE 241 HB2 0.12 -0.03 -0.04 -0.04 3.15 3.15 1xycA1 PHE 241 HB3 0.10 -0.04 -0.12 -0.04 3.06 2.96 1xycA1 PHE 241 HD2 0.07 -0.05 -0.41 -0.04 7.28 6.85 1xycA1 PHE 241 HE2 0.04 0.11 -0.20 -0.04 7.38 7.28 1xycA1 PHE 241 HZ 0.04 0.18 -0.16 -0.04 7.32 7.34 1xycA1 HIS 242 H 0.25 0.42 0.15 -0.55 8.41 8.69 1xycA1 HIS 242 HA 0.21 0.15 0.50 -0.75 4.63 4.73 1xycA1 HIS 242 HB2 0.14 0.12 -0.55 -0.04 3.26 2.94 1xycA1 HIS 242 HB3 0.11 -0.10 -0.24 -0.04 3.20 2.93 1xycA1 HIS 242 HD2 0.03 0.13 -0.01 -0.04 6.97 7.08 1xycA1 HIS 242 HE1 -0.41 -0.09 -0.18 -0.04 7.75 7.03 1xycA1 ILE 243 H -0.39 0.34 0.13 -0.55 8.25 7.78 1xycA1 ILE 243 HA 0.07 0.14 0.62 -0.75 4.18 4.26 1xycA1 ILE 243 HB -0.23 0.06 -0.27 -0.04 1.89 1.41 1xycA1 ILE 243 HG12 0.06 -0.03 -0.16 -0.04 1.49 1.31 1xycA1 ILE 243 HG13 0.14 0.05 0.08 -0.04 1.21 1.44 1xycA1 ILE 243 HG23 -0.16 0.03 -0.08 -0.04 0.93 0.68 1xycA1 ILE 243 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.77 1xycA1 ASP 244 H 0.08 0.70 0.23 -0.55 8.40 8.86 1xycA1 ASP 244 HA 0.04 0.30 0.95 -0.75 4.63 5.16 1xycA1 ASP 244 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 1xycA1 ASP 244 HB3 0.00 -0.07 -0.09 -0.04 2.70 2.51 1xycA1 LEU 245 H -0.19 0.78 0.35 -0.55 8.37 8.77 1xycA1 LEU 245 HA -0.07 -0.01 0.81 -0.75 4.35 4.33 1xycA1 LEU 245 HB2 -0.44 0.04 0.03 -0.04 1.64 1.23 1xycA1 LEU 245 HB3 -0.49 -0.03 0.01 -0.04 1.64 1.09 1xycA1 LEU 245 HG -0.35 0.08 -0.19 -0.04 1.64 1.14 1xycA1 LEU 245 HD13 -0.75 0.02 -0.15 -0.04 0.93 0.01 1xycA1 LEU 245 HD23 -0.17 -0.00 -0.17 -0.04 0.89 0.51 1xycA1 ASN 246 H 0.13 0.22 0.26 -0.55 8.53 8.59 1xycA1 ASN 246 HA 0.19 0.08 0.20 -0.75 4.76 4.48 1xycA1 ASN 246 HB2 0.08 0.15 0.12 -0.04 2.88 3.18 1xycA1 ASN 246 HB3 0.09 0.26 -0.15 -0.04 2.79 2.95 1xycA1 ASN 246 HD21 -0.14 -0.17 -0.06 -0.04 7.03 6.61 1xycA1 ASN 246 HD22 -0.04 0.48 0.10 -0.04 7.74 8.24 1xycA1 GLY 247 H 0.02 0.44 0.04 -0.55 8.43 8.38 1xycA1 GLY 247 HA2 -0.05 0.12 0.83 -0.51 4.01 4.39 1xycA1 GLY 247 HA3 -0.05 0.23 0.03 -0.51 4.01 3.71 1xycA1 GLN 248 H -0.07 0.32 0.21 -0.55 8.47 8.38 1xycA1 GLN 248 HA -0.10 0.09 0.76 -0.75 4.36 4.35 1xycA1 GLN 248 HB2 -0.08 -0.06 -0.16 -0.04 2.15 1.82 1xycA1 GLN 248 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 1xycA1 GLN 248 HG2 -0.06 0.11 -0.06 -0.04 2.40 2.35 1xycA1 GLN 248 HG3 -0.07 -0.00 -0.17 -0.04 2.39 2.10 1xycA1 GLN 248 HE21 -0.25 0.47 -0.04 -0.04 6.97 7.11 1xycA1 GLN 248 HE22 -0.11 0.47 -0.02 -0.04 7.69 7.99 1xycA1 SER 249 H -0.10 0.24 0.02 -0.55 8.46 8.08 1xycA1 SER 249 HA -0.04 0.15 1.01 -0.75 4.49 4.85 1xycA1 SER 249 HB2 -0.03 0.06 0.14 -0.04 3.95 4.07 1xycA1 SER 249 HB3 -0.04 -0.07 0.02 -0.04 3.93 3.80 1xycA1 GLY 250 H -0.04 0.12 -0.24 -0.55 8.43 7.72 1xycA1 GLY 250 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1xycA1 GLY 250 HA3 -0.02 0.19 0.58 -0.51 4.01 4.24 1xycA1 ILE 251 H -0.01 0.12 0.12 -0.55 8.25 7.94 1xycA1 ILE 251 HA -0.01 0.12 0.71 -0.75 4.18 4.25 1xycA1 ILE 251 HB 0.01 -0.05 0.22 -0.04 1.89 2.02 1xycA1 ILE 251 HG12 0.00 0.05 -0.11 -0.04 1.49 1.40 1xycA1 ILE 251 HG13 -0.00 -0.13 0.06 -0.04 1.21 1.11 1xycA1 ILE 251 HG23 0.01 0.09 0.01 -0.04 0.93 1.00 1xycA1 ILE 251 HD13 0.01 0.01 -0.09 -0.04 0.88 0.76 1xycA1 LYS 252 H -0.03 0.47 0.27 -0.55 8.42 8.58 1xycA1 LYS 252 HA 0.06 0.05 0.34 -0.75 4.32 4.02 1xycA1 LYS 252 HB2 0.15 -0.14 0.15 -0.04 1.87 1.99 1xycA1 LYS 252 HB3 0.03 0.13 -0.04 -0.04 1.79 1.88 1xycA1 LYS 252 HG2 -0.09 0.01 -0.49 -0.04 1.46 0.85 1xycA1 LYS 252 HG3 -0.30 0.25 -0.24 -0.04 1.46 1.14 1xycA1 LYS 252 HD2 -0.13 -0.10 -0.09 -0.04 1.69 1.33 1xycA1 LYS 252 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.62 1xycA1 LYS 252 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1xycA1 LYS 252 HE3 -0.01 0.09 -0.14 -0.04 2.99 2.89 1xycA1 TYR 253 H 0.37 0.08 0.09 -0.55 8.29 8.28 1xycA1 TYR 253 HA 0.01 0.05 0.32 -0.75 4.56 4.20 1xycA1 TYR 253 HB2 0.02 0.03 0.04 -0.04 3.06 3.12 1xycA1 TYR 253 HB3 0.04 -0.00 0.09 -0.04 2.98 3.07 1xycA1 TYR 253 HD2 0.02 0.05 -0.11 -0.04 7.15 7.06 1xycA1 TYR 253 HE2 0.02 0.04 -0.08 -0.04 6.85 6.78 1xycA1 ASP 254 H 0.07 0.13 0.13 -0.55 8.40 8.17 1xycA1 ASP 254 HA -0.12 -0.01 0.55 -0.75 4.63 4.30 1xycA1 ASP 254 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 1xycA1 ASP 254 HB3 0.01 0.00 0.17 -0.04 2.70 2.84 1xycA1 GLN 255 H -0.25 0.11 0.23 -0.55 8.47 8.01 1xycA1 GLN 255 HA -0.17 0.16 0.37 -0.75 4.36 3.97 1xycA1 GLN 255 HB2 -0.18 -0.08 0.20 -0.04 2.15 2.06 1xycA1 GLN 255 HB3 -0.13 -0.00 -0.03 -0.04 2.02 1.82 1xycA1 GLN 255 HG2 -0.92 0.03 -0.10 -0.04 2.40 1.36 1xycA1 GLN 255 HG3 -0.56 0.22 0.05 -0.04 2.39 2.05 1xycA1 GLN 255 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1xycA1 GLN 255 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1xycA1 ASP 256 H -0.10 0.01 0.06 -0.55 8.40 7.82 1xycA1 ASP 256 HA -0.04 -0.02 0.41 -0.75 4.63 4.23 1xycA1 ASP 256 HB2 -0.20 0.24 -0.04 -0.04 2.71 2.67 1xycA1 ASP 256 HB3 -0.08 -0.17 0.25 -0.04 2.70 2.65 1xycA1 LEU 257 H -0.03 0.25 -0.02 -0.55 8.37 8.03 1xycA1 LEU 257 HA 0.06 0.20 0.48 -0.75 4.35 4.34 1xycA1 LEU 257 HB2 -0.02 -0.10 -0.21 -0.04 1.64 1.27 1xycA1 LEU 257 HB3 0.01 -0.00 0.00 -0.04 1.64 1.61 1xycA1 LEU 257 HG -0.05 -0.03 -0.14 -0.04 1.64 1.37 1xycA1 LEU 257 HD13 -0.04 -0.03 -0.25 -0.04 0.93 0.57 1xycA1 LEU 257 HD23 0.01 0.05 -0.07 -0.04 0.89 0.83 1xycA1 ARG 258 H 0.09 0.10 0.07 -0.55 8.46 8.17 1xycA1 ARG 258 HA -0.12 0.07 0.37 -0.75 4.34 3.91 1xycA1 ARG 258 HB2 -0.34 0.11 0.07 -0.04 1.90 1.69 1xycA1 ARG 258 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1xycA1 ARG 258 HG2 -0.03 -0.16 0.00 -0.04 1.67 1.45 1xycA1 ARG 258 HG3 -0.11 0.15 -0.30 -0.04 1.67 1.37 1xycA1 ARG 258 HD2 -0.10 0.15 0.06 -0.04 3.22 3.30 1xycA1 ARG 258 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.16 1xycA1 PHE 259 H -0.05 0.14 0.05 -0.55 8.34 7.93 1xycA1 PHE 259 HA -0.02 0.03 0.21 -0.75 4.62 4.08 1xycA1 PHE 259 HB2 0.20 -0.01 -0.11 -0.04 3.15 3.20 1xycA1 PHE 259 HB3 -0.03 0.10 0.08 -0.04 3.06 3.16 1xycA1 PHE 259 HD2 0.10 0.07 -0.03 -0.04 7.28 7.37 1xycA1 PHE 259 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1xycA1 PHE 259 HZ -0.01 0.07 0.01 -0.04 7.32 7.35 1xycA1 GLY 260 H -0.71 0.19 0.01 -0.55 8.43 7.37 1xycA1 GLY 260 HA2 -0.61 -0.02 0.26 -0.51 4.01 3.13 1xycA1 GLY 260 HA3 -0.34 0.20 0.62 -0.51 4.01 3.98 1xycA1 ALA 261 H -0.16 0.39 -0.48 -0.55 8.40 7.60 1xycA1 ALA 261 HA -0.10 0.11 0.46 -0.75 4.34 4.05 1xycA1 ALA 261 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.29 1xycA1 GLY 262 H -0.06 0.17 0.05 -0.55 8.43 8.04 1xycA1 GLY 262 HA2 -0.05 0.01 0.13 -0.51 4.01 3.59 1xycA1 GLY 262 HA3 -0.07 -0.07 0.52 -0.51 4.01 3.88 1xycA1 ASP 263 H -0.06 0.17 0.20 -0.55 8.40 8.16 1xycA1 ASP 263 HA -0.04 0.09 0.70 -0.75 4.63 4.63 1xycA1 ASP 263 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 1xycA1 ASP 263 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.91 1xycA1 LEU 264 H -0.06 0.29 0.18 -0.55 8.37 8.24 1xycA1 LEU 264 HA -0.14 0.19 0.39 -0.75 4.35 4.03 1xycA1 LEU 264 HB2 -0.10 0.15 0.08 -0.04 1.64 1.72 1xycA1 LEU 264 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 1xycA1 LEU 264 HG -0.14 -0.04 -0.19 -0.04 1.64 1.23 1xycA1 LEU 264 HD13 -0.16 0.03 0.06 -0.04 0.93 0.82 1xycA1 LEU 264 HD23 -0.11 0.02 -0.02 -0.04 0.89 0.73 1xycA1 ARG 265 H -0.03 0.11 0.01 -0.55 8.46 8.00 1xycA1 ARG 265 HA -0.13 0.16 0.52 -0.75 4.34 4.14 1xycA1 ARG 265 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 1xycA1 ARG 265 HB3 0.19 0.04 -0.02 -0.04 1.80 1.96 1xycA1 ARG 265 HG2 -0.12 -0.00 0.02 -0.04 1.67 1.53 1xycA1 ARG 265 HG3 -0.03 0.03 0.04 -0.04 1.67 1.67 1xycA1 ARG 265 HD2 -0.13 -0.02 0.02 -0.04 3.22 3.05 1xycA1 ARG 265 HD3 -0.22 0.07 -0.01 -0.04 3.22 3.02 1xycA1 ALA 266 H 0.08 0.07 -0.27 -0.55 8.40 7.73 1xycA1 ALA 266 HA 0.30 0.06 0.47 -0.75 4.34 4.42 1xycA1 ALA 266 HB3 0.12 0.04 0.08 -0.04 1.41 1.60 1xycA1 ALA 267 H -0.00 0.38 -0.18 -0.55 8.40 8.05 1xycA1 ALA 267 HA 0.19 0.00 0.57 -0.75 4.34 4.34 1xycA1 ALA 267 HB3 -0.34 0.07 0.11 -0.04 1.41 1.21 1xycA1 PHE 268 H 0.04 0.43 -0.11 -0.55 8.34 8.14 1xycA1 PHE 268 HA -0.19 0.07 0.51 -0.75 4.62 4.26 1xycA1 PHE 268 HB2 -0.31 0.05 0.14 -0.04 3.15 2.99 1xycA1 PHE 268 HB3 -0.51 0.11 0.24 -0.04 3.06 2.86 1xycA1 PHE 268 HD2 -1.18 0.01 -0.02 -0.04 7.28 6.04 1xycA1 PHE 268 HE2 -1.14 -0.02 -0.21 -0.04 7.38 5.97 1xycA1 PHE 268 HZ -0.60 0.04 -0.05 -0.04 7.32 6.66 1xycA1 TRP 269 H 0.04 0.49 -0.02 -0.55 7.97 7.93 1xycA1 TRP 269 HA -0.20 0.07 0.45 -0.75 4.62 4.18 1xycA1 TRP 269 HB2 0.04 -0.01 0.12 -0.04 3.23 3.34 1xycA1 TRP 269 HB3 0.01 -0.03 0.02 -0.04 3.23 3.18 1xycA1 TRP 269 HD1 0.05 -0.10 -0.18 -0.04 7.22 6.95 1xycA1 TRP 269 HE1 0.02 -0.05 -0.04 -0.04 10.20 10.09 1xycA1 TRP 269 HE3 -0.09 -0.01 0.02 -0.04 7.59 7.48 1xycA1 TRP 269 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 1xycA1 TRP 269 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.08 1xycA1 TRP 269 HH2 -0.23 0.01 -0.03 -0.04 7.19 6.90 1xycA1 LEU 270 H 0.18 0.43 -0.32 -0.55 8.37 8.11 1xycA1 LEU 270 HA 0.12 -0.00 0.56 -0.75 4.35 4.27 1xycA1 LEU 270 HB2 0.29 -0.06 0.11 -0.04 1.64 1.94 1xycA1 LEU 270 HB3 0.24 0.12 0.22 -0.04 1.64 2.18 1xycA1 LEU 270 HG 0.15 0.06 -0.26 -0.04 1.64 1.55 1xycA1 LEU 270 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1xycA1 LEU 270 HD23 0.39 -0.02 -0.03 -0.04 0.89 1.20 1xycA1 VAL 271 H -0.01 0.61 -0.05 -0.55 8.24 8.24 1xycA1 VAL 271 HA -0.07 0.02 0.39 -0.75 4.13 3.71 1xycA1 VAL 271 HB -0.22 0.09 0.13 -0.04 2.12 2.08 1xycA1 VAL 271 HG13 -0.34 0.01 -0.15 -0.04 0.97 0.45 1xycA1 VAL 271 HG23 -0.25 0.03 0.05 -0.04 0.95 0.74 1xycA1 ASP 272 H -0.26 0.55 -0.14 -0.55 8.40 8.01 1xycA1 ASP 272 HA -0.12 0.03 0.36 -0.75 4.63 4.15 1xycA1 ASP 272 HB2 -0.55 0.02 0.12 -0.04 2.71 2.25 1xycA1 ASP 272 HB3 -0.07 0.04 0.15 -0.04 2.70 2.78 1xycA1 LEU 273 H 0.04 0.37 -0.37 -0.55 8.37 7.86 1xycA1 LEU 273 HA 0.05 0.02 0.28 -0.75 4.35 3.95 1xycA1 LEU 273 HB2 0.07 0.18 0.20 -0.04 1.64 2.04 1xycA1 LEU 273 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 1xycA1 LEU 273 HG 0.02 -0.04 -0.00 -0.04 1.64 1.58 1xycA1 LEU 273 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1xycA1 LEU 273 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1xycA1 LEU 274 H 0.03 0.61 -0.02 -0.55 8.37 8.45 1xycA1 LEU 274 HA 0.06 -0.01 0.35 -0.75 4.35 4.00 1xycA1 LEU 274 HB2 0.12 0.06 0.11 -0.04 1.64 1.88 1xycA1 LEU 274 HB3 0.21 0.04 -0.04 -0.04 1.64 1.82 1xycA1 LEU 274 HG 0.01 0.05 0.00 -0.04 1.64 1.66 1xycA1 LEU 274 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.84 1xycA1 LEU 274 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 1xycA1 GLU 275 H 0.05 0.60 -0.21 -0.55 8.60 8.49 1xycA1 GLU 275 HA 0.08 0.11 0.46 -0.75 4.29 4.19 1xycA1 GLU 275 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1xycA1 GLU 275 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 1xycA1 GLU 275 HG2 0.07 0.05 0.05 -0.04 2.34 2.48 1xycA1 GLU 275 HG3 0.05 -0.07 0.01 -0.04 2.34 2.29 1xycA1 SER 276 H 0.04 0.61 -0.00 -0.55 8.46 8.56 1xycA1 SER 276 HA 0.04 0.07 0.47 -0.75 4.49 4.31 1xycA1 SER 276 HB2 0.04 -0.06 0.08 -0.04 3.95 3.96 1xycA1 SER 276 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 1xycA1 ALA 277 H 0.06 0.54 -0.21 -0.55 8.40 8.24 1xycA1 ALA 277 HA 0.05 0.04 0.53 -0.75 4.34 4.22 1xycA1 ALA 277 HB3 0.07 -0.03 0.05 -0.04 1.41 1.45 1xycA1 GLY 278 H 0.06 0.28 -0.61 -0.55 8.43 7.61 1xycA1 GLY 278 HA2 0.03 0.08 0.29 -0.51 4.01 3.91 1xycA1 GLY 278 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 1xycA1 TYR 279 H 0.18 0.39 -0.05 -0.55 8.29 8.26 1xycA1 TYR 279 HA 0.01 0.01 0.51 -0.75 4.56 4.34 1xycA1 TYR 279 HB2 0.02 -0.04 0.04 -0.04 3.06 3.04 1xycA1 TYR 279 HB3 0.01 0.06 0.12 -0.04 2.98 3.14 1xycA1 TYR 279 HD2 0.01 0.04 -0.08 -0.04 7.15 7.07 1xycA1 TYR 279 HE2 -0.04 0.13 -0.29 -0.04 6.85 6.61 1xycA1 GLU 280 H -0.41 0.06 0.15 -0.55 8.60 7.86 1xycA1 GLU 280 HA -0.31 0.28 0.96 -0.75 4.29 4.46 1xycA1 GLU 280 HB2 -0.17 -0.03 0.07 -0.04 2.09 1.91 1xycA1 GLU 280 HB3 -0.18 -0.04 0.08 -0.04 1.99 1.81 1xycA1 GLU 280 HG2 -0.12 -0.00 -0.04 -0.04 2.34 2.14 1xycA1 GLU 280 HG3 -0.09 0.20 -0.17 -0.04 2.34 2.24 1xycA1 GLY 281 H -1.60 -0.05 -0.07 -0.55 8.43 6.17 1xycA1 GLY 281 HA2 -0.22 0.10 0.45 -0.51 4.01 3.84 1xycA1 GLY 281 HA3 -0.24 0.03 0.27 -0.51 4.01 3.57 1xycA1 PRO 282 HA -0.11 0.24 0.54 -0.51 4.44 4.59 1xycA1 PRO 282 HB2 -0.11 -0.14 -0.08 -0.04 2.28 1.91 1xycA1 PRO 282 HB3 0.02 0.06 -0.02 -0.04 2.02 2.04 1xycA1 PRO 282 HG2 0.16 -0.04 0.00 -0.04 2.03 2.10 1xycA1 PRO 282 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 1xycA1 PRO 282 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 1xycA1 PRO 282 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 1xycA1 ARG 283 H -0.19 0.69 0.16 -0.55 8.46 8.57 1xycA1 ARG 283 HA -0.24 0.08 0.74 -0.75 4.34 4.16 1xycA1 ARG 283 HB2 -0.31 0.12 0.08 -0.04 1.90 1.74 1xycA1 ARG 283 HB3 -0.49 -0.12 0.05 -0.04 1.80 1.19 1xycA1 ARG 283 HG2 -0.86 -0.06 -0.03 -0.04 1.67 0.67 1xycA1 ARG 283 HG3 -0.18 -0.07 -0.04 -0.04 1.67 1.34 1xycA1 ARG 283 HD2 -0.14 0.10 -0.37 -0.04 3.22 2.77 1xycA1 ARG 283 HD3 -0.38 0.25 -0.05 -0.04 3.22 3.00 1xycA1 HIS 284 H -0.26 0.36 -0.11 -0.55 8.41 7.86 1xycA1 HIS 284 HA -0.35 0.19 0.73 -0.75 4.63 4.45 1xycA1 HIS 284 HB2 -0.10 0.00 -0.10 -0.04 3.26 3.03 1xycA1 HIS 284 HB3 -0.15 0.26 0.14 -0.04 3.20 3.41 1xycA1 HIS 284 HD2 0.03 -0.01 -0.43 -0.04 6.97 6.52 1xycA1 HIS 284 HE1 0.25 -0.08 -0.20 -0.04 7.75 7.67 1xycA1 PHE 285 H -0.71 0.67 0.39 -0.55 8.34 8.15 1xycA1 PHE 285 HA -0.28 0.19 1.08 -0.75 4.62 4.86 1xycA1 PHE 285 HB2 -0.86 -0.01 0.26 -0.04 3.15 2.49 1xycA1 PHE 285 HB3 -0.31 -0.05 0.08 -0.04 3.06 2.75 1xycA1 PHE 285 HD2 -0.94 0.05 -0.00 -0.04 7.28 6.35 1xycA1 PHE 285 HE2 -0.48 -0.01 -0.07 -0.04 7.38 6.78 1xycA1 PHE 285 HZ -0.55 0.05 -0.14 -0.04 7.32 6.64 1xycA1 ASP 286 H -0.01 0.38 0.07 -0.55 8.40 8.29 1xycA1 ASP 286 HA -0.02 0.09 0.82 -0.75 4.63 4.77 1xycA1 ASP 286 HB2 0.24 -0.00 -0.11 -0.04 2.71 2.80 1xycA1 ASP 286 HB3 0.07 -0.05 0.08 -0.04 2.70 2.76 1xycA1 PHE 287 H 0.21 0.22 -0.03 -0.55 8.34 8.18 1xycA1 PHE 287 HA -0.06 0.12 0.77 -0.75 4.62 4.69 1xycA1 PHE 287 HB2 -0.02 0.20 -0.41 -0.04 3.15 2.88 1xycA1 PHE 287 HB3 0.03 -0.06 -0.24 -0.04 3.06 2.74 1xycA1 PHE 287 HD2 0.04 -0.03 -0.27 -0.04 7.28 6.98 1xycA1 PHE 287 HE2 0.13 -0.04 -0.16 -0.04 7.38 7.28 1xycA1 PHE 287 HZ -0.03 0.02 -0.14 -0.04 7.32 7.12 1xycA1 LYS 288 H -0.15 0.90 0.22 -0.55 8.42 8.83 1xycA1 LYS 288 HA -0.47 0.22 0.84 -0.75 4.32 4.16 1xycA1 LYS 288 HB2 -0.50 0.08 0.09 -0.04 1.87 1.50 1xycA1 LYS 288 HB3 -0.86 0.05 -0.10 -0.04 1.79 0.83 1xycA1 LYS 288 HG2 -1.02 0.03 0.02 -0.04 1.46 0.45 1xycA1 LYS 288 HG3 -0.45 -0.06 -0.36 -0.04 1.46 0.55 1xycA1 LYS 288 HD2 -0.57 -0.01 -0.15 -0.04 1.69 0.93 1xycA1 LYS 288 HD3 -1.61 0.01 -0.08 -0.04 1.68 -0.04 1xycA1 LYS 288 HE2 -0.47 -0.02 -0.08 -0.04 2.99 2.38 1xycA1 LYS 288 HE3 -1.35 -0.02 -0.04 -0.04 2.99 1.53 1xycA1 PRO 289 HA 0.09 -0.00 0.53 -0.51 4.44 4.55 1xycA1 PRO 289 HB2 -0.01 0.10 0.01 -0.04 2.28 2.34 1xycA1 PRO 289 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 1xycA1 PRO 289 HG2 -0.24 0.06 0.07 -0.04 2.03 1.88 1xycA1 PRO 289 HG3 -0.26 -0.03 -0.02 -0.04 2.03 1.68 1xycA1 PRO 289 HD2 -0.03 0.18 0.17 -0.04 3.68 3.96 1xycA1 PRO 289 HD3 -0.75 0.13 -0.06 -0.04 3.65 2.92 1xycA1 PRO 290 HA 0.27 0.08 0.43 -0.51 4.44 4.72 1xycA1 PRO 290 HB2 0.08 -0.06 0.04 -0.04 2.28 2.30 1xycA1 PRO 290 HB3 0.11 0.00 0.10 -0.04 2.02 2.19 1xycA1 PRO 290 HG2 0.07 -0.01 0.08 -0.04 2.03 2.14 1xycA1 PRO 290 HG3 0.09 0.09 0.09 -0.04 2.03 2.26 1xycA1 PRO 290 HD2 0.09 0.04 0.21 -0.04 3.68 3.99 1xycA1 PRO 290 HD3 0.11 0.24 0.31 -0.04 3.65 4.26 1xycA1 ARG 291 H 0.26 0.13 0.11 -0.55 8.46 8.41 1xycA1 ARG 291 HA -0.06 0.23 0.30 -0.75 4.34 4.05 1xycA1 ARG 291 HB2 -0.18 0.04 0.16 -0.04 1.90 1.87 1xycA1 ARG 291 HB3 -0.19 -0.00 0.11 -0.04 1.80 1.67 1xycA1 ARG 291 HG2 0.11 -0.13 0.02 -0.04 1.67 1.63 1xycA1 ARG 291 HG3 0.01 0.01 -0.19 -0.04 1.67 1.45 1xycA1 ARG 291 HD2 0.09 0.04 -0.03 -0.04 3.22 3.28 1xycA1 ARG 291 HD3 0.08 -0.11 -0.06 -0.04 3.22 3.09 1xycA1 THR 292 H 0.06 -0.04 -0.51 -0.55 8.28 7.24 1xycA1 THR 292 HA 0.00 0.10 0.47 -0.75 4.39 4.21 1xycA1 THR 292 HB 0.02 -0.00 0.02 -0.04 4.32 4.31 1xycA1 THR 292 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1xycA1 GLU 293 H 0.01 0.41 -0.39 -0.55 8.60 8.08 1xycA1 GLU 293 HA -0.00 0.03 0.55 -0.75 4.29 4.11 1xycA1 GLU 293 HB2 -0.01 0.16 -0.12 -0.04 2.09 2.08 1xycA1 GLU 293 HB3 -0.02 -0.17 0.00 -0.04 1.99 1.76 1xycA1 GLU 293 HG2 0.04 0.02 -0.08 -0.04 2.34 2.27 1xycA1 GLU 293 HG3 0.03 0.01 -0.09 -0.04 2.34 2.25 1xycA1 ASP 294 H -0.02 0.01 0.16 -0.55 8.40 8.00 1xycA1 ASP 294 HA -0.05 0.37 0.84 -0.75 4.63 5.04 1xycA1 ASP 294 HB2 -0.02 -0.08 0.24 -0.04 2.71 2.82 1xycA1 ASP 294 HB3 -0.02 0.15 0.14 -0.04 2.70 2.93 1xycA1 ILE 295 H -0.04 0.21 0.16 -0.55 8.25 8.03 1xycA1 ILE 295 HA -0.22 0.16 0.38 -0.75 4.18 3.75 1xycA1 ILE 295 HB -0.03 0.08 0.16 -0.04 1.89 2.06 1xycA1 ILE 295 HG12 0.17 0.02 0.01 -0.04 1.49 1.65 1xycA1 ILE 295 HG13 0.11 -0.04 -0.02 -0.04 1.21 1.22 1xycA1 ILE 295 HG23 0.07 -0.00 0.01 -0.04 0.93 0.97 1xycA1 ILE 295 HD13 -0.27 0.02 0.04 -0.04 0.88 0.63 1xycA1 ASP 296 H 0.02 0.07 -0.19 -0.55 8.40 7.76 1xycA1 ASP 296 HA 0.19 0.14 0.55 -0.75 4.63 4.75 1xycA1 ASP 296 HB2 0.04 -0.04 0.07 -0.04 2.71 2.73 1xycA1 ASP 296 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 1xycA1 GLY 297 H -0.01 0.08 -0.20 -0.55 8.43 7.75 1xycA1 GLY 297 HA2 0.02 0.06 0.48 -0.51 4.01 4.05 1xycA1 GLY 297 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1xycA1 VAL 298 H -0.16 0.38 -0.28 -0.55 8.24 7.63 1xycA1 VAL 298 HA -0.13 0.02 0.43 -0.75 4.13 3.70 1xycA1 VAL 298 HB -0.74 0.18 0.19 -0.04 2.12 1.71 1xycA1 VAL 298 HG13 -0.85 0.01 -0.05 -0.04 0.97 0.04 1xycA1 VAL 298 HG23 -0.23 0.06 -0.07 -0.04 0.95 0.67 1xycA1 TRP 299 H -0.19 0.38 -0.09 -0.55 7.97 7.52 1xycA1 TRP 299 HA -0.03 0.03 0.43 -0.75 4.62 4.29 1xycA1 TRP 299 HB2 -0.01 0.06 0.14 -0.04 3.23 3.37 1xycA1 TRP 299 HB3 -0.03 0.03 0.07 -0.04 3.23 3.26 1xycA1 TRP 299 HD1 -0.01 -0.04 0.00 -0.04 7.22 7.13 1xycA1 TRP 299 HE1 -0.00 -0.06 -0.03 -0.04 10.20 10.07 1xycA1 TRP 299 HE3 -0.12 -0.01 -0.05 -0.04 7.59 7.37 1xycA1 TRP 299 HZ2 -0.00 -0.03 -0.07 -0.04 7.44 7.30 1xycA1 TRP 299 HZ3 -0.13 -0.01 -0.05 -0.04 7.13 6.90 1xycA1 TRP 299 HH2 -0.02 -0.04 -0.04 -0.04 7.19 7.05 1xycA1 ALA 300 H 0.11 0.43 -0.21 -0.55 8.40 8.18 1xycA1 ALA 300 HA 0.07 0.07 0.49 -0.75 4.34 4.21 1xycA1 ALA 300 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1xycA1 SER 301 H 0.06 0.56 -0.12 -0.55 8.46 8.41 1xycA1 SER 301 HA 0.02 -0.01 0.50 -0.75 4.49 4.25 1xycA1 SER 301 HB2 0.11 0.16 0.19 -0.04 3.95 4.36 1xycA1 SER 301 HB3 0.31 0.11 0.13 -0.04 3.93 4.44 1xycA1 ALA 302 H 0.12 0.51 -0.14 -0.55 8.40 8.35 1xycA1 ALA 302 HA -0.22 -0.04 0.39 -0.75 4.34 3.71 1xycA1 ALA 302 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1xycA1 ALA 303 H 0.03 0.60 -0.06 -0.55 8.40 8.41 1xycA1 ALA 303 HA -0.04 0.07 0.51 -0.75 4.34 4.12 1xycA1 ALA 303 HB3 0.02 0.03 0.14 -0.04 1.41 1.55 1xycA1 GLY 304 H -0.07 0.47 -0.25 -0.55 8.43 8.04 1xycA1 GLY 304 HA2 -0.08 0.00 0.43 -0.51 4.01 3.86 1xycA1 GLY 304 HA3 -0.09 0.04 0.31 -0.51 4.01 3.76 1xycA1 CYS 305 H -0.34 0.43 -0.21 -0.55 8.50 7.83 1xycA1 CYS 305 HA -0.30 0.05 0.42 -0.75 4.58 4.00 1xycA1 CYS 305 HB2 -0.90 0.28 0.18 -0.04 2.97 2.49 1xycA1 CYS 305 HB3 -2.17 -0.05 -0.04 -0.04 2.97 0.67 1xycA1 MET 306 H -0.45 0.36 -0.12 -0.55 8.47 7.71 1xycA1 MET 306 HA -0.81 0.00 0.46 -0.75 4.52 3.43 1xycA1 MET 306 HB2 -0.21 0.16 0.17 -0.04 2.15 2.23 1xycA1 MET 306 HB3 -0.48 -0.01 0.04 -0.04 2.03 1.55 1xycA1 MET 306 HG2 -1.11 -0.06 0.01 -0.04 2.63 1.43 1xycA1 MET 306 HG3 -0.33 0.03 0.07 -0.04 2.56 2.30 1xycA1 MET 306 HE3 0.05 0.06 -0.08 -0.04 2.10 2.09 1xycA1 ARG 307 H -0.12 0.62 -0.03 -0.55 8.46 8.38 1xycA1 ARG 307 HA 0.04 0.12 0.38 -0.75 4.34 4.12 1xycA1 ARG 307 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 1xycA1 ARG 307 HB3 -0.06 -0.00 0.18 -0.04 1.80 1.87 1xycA1 ARG 307 HG2 -0.12 -0.09 -0.24 -0.04 1.67 1.18 1xycA1 ARG 307 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1xycA1 ARG 307 HD2 0.02 0.08 -0.02 -0.04 3.22 3.26 1xycA1 ARG 307 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1xycA1 ASN 308 H -0.06 0.64 -0.15 -0.55 8.53 8.41 1xycA1 ASN 308 HA -0.09 -0.03 0.37 -0.75 4.76 4.25 1xycA1 ASN 308 HB2 -0.00 0.22 0.07 -0.04 2.88 3.12 1xycA1 ASN 308 HB3 -0.14 -0.17 -0.04 -0.04 2.79 2.40 1xycA1 ASN 308 HD21 -0.11 -0.15 -0.06 -0.04 7.03 6.67 1xycA1 ASN 308 HD22 -0.13 0.45 0.05 -0.04 7.74 8.07 1xycA1 TYR 309 H 0.27 0.47 -0.25 -0.55 8.29 8.23 1xycA1 TYR 309 HA 0.40 -0.06 0.38 -0.75 4.56 4.52 1xycA1 TYR 309 HB2 0.26 0.04 0.11 -0.04 3.06 3.42 1xycA1 TYR 309 HB3 0.26 0.16 0.15 -0.04 2.98 3.50 1xycA1 TYR 309 HD2 -0.03 -0.01 -0.19 -0.04 7.15 6.87 1xycA1 TYR 309 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 1xycA1 LEU 310 H 0.28 0.62 -0.08 -0.55 8.37 8.65 1xycA1 LEU 310 HA 0.32 -0.02 0.40 -0.75 4.35 4.30 1xycA1 LEU 310 HB2 0.23 0.18 0.11 -0.04 1.64 2.12 1xycA1 LEU 310 HB3 0.36 -0.10 -0.02 -0.04 1.64 1.84 1xycA1 LEU 310 HG 0.48 0.11 0.02 -0.04 1.64 2.21 1xycA1 LEU 310 HD13 0.30 0.00 -0.34 -0.04 0.93 0.85 1xycA1 LEU 310 HD23 0.33 -0.03 -0.04 -0.04 0.89 1.11 1xycA1 ILE 311 H -0.13 0.66 -0.03 -0.55 8.25 8.20 1xycA1 ILE 311 HA -0.25 0.01 0.48 -0.75 4.18 3.66 1xycA1 ILE 311 HB -0.21 0.05 0.12 -0.04 1.89 1.81 1xycA1 ILE 311 HG12 -1.61 -0.06 0.01 -0.04 1.49 -0.21 1xycA1 ILE 311 HG13 -0.66 0.27 0.06 -0.04 1.21 0.83 1xycA1 ILE 311 HG23 -0.17 -0.02 -0.02 -0.04 0.93 0.68 1xycA1 ILE 311 HD13 -0.28 -0.02 -0.07 -0.04 0.88 0.47 1xycA1 LEU 312 H -0.02 0.63 -0.13 -0.55 8.37 8.29 1xycA1 LEU 312 HA 0.05 -0.01 0.29 -0.75 4.35 3.93 1xycA1 LEU 312 HB2 -0.07 0.13 0.14 -0.04 1.64 1.80 1xycA1 LEU 312 HB3 -0.02 -0.11 0.07 -0.04 1.64 1.53 1xycA1 LEU 312 HG -0.06 0.26 0.09 -0.04 1.64 1.89 1xycA1 LEU 312 HD13 -0.09 -0.04 -0.22 -0.04 0.93 0.54 1xycA1 LEU 312 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.80 1xycA1 LYS 313 H -0.01 0.60 -0.15 -0.55 8.42 8.30 1xycA1 LYS 313 HA -0.06 -0.03 0.38 -0.75 4.32 3.85 1xycA1 LYS 313 HB2 0.07 0.08 0.09 -0.04 1.87 2.06 1xycA1 LYS 313 HB3 0.14 0.15 0.15 -0.04 1.79 2.19 1xycA1 LYS 313 HG2 0.09 -0.04 -0.19 -0.04 1.46 1.28 1xycA1 LYS 313 HG3 0.09 -0.03 0.02 -0.04 1.46 1.49 1xycA1 LYS 313 HD2 0.30 0.02 -0.04 -0.04 1.69 1.93 1xycA1 LYS 313 HD3 0.18 0.00 -0.03 -0.04 1.68 1.80 1xycA1 LYS 313 HE2 0.08 -0.04 -0.05 -0.04 2.99 2.94 1xycA1 LYS 313 HE3 0.10 0.01 -0.02 -0.04 2.99 3.03 1xycA1 GLU 314 H 0.11 0.51 -0.18 -0.55 8.60 8.48 1xycA1 GLU 314 HA 0.10 0.00 0.48 -0.75 4.29 4.12 1xycA1 GLU 314 HB2 0.21 0.01 0.13 -0.04 2.09 2.40 1xycA1 GLU 314 HB3 0.20 0.21 0.24 -0.04 1.99 2.59 1xycA1 GLU 314 HG2 0.14 -0.03 -0.25 -0.04 2.34 2.16 1xycA1 GLU 314 HG3 0.13 -0.05 0.03 -0.04 2.34 2.40 1xycA1 ARG 315 H 0.10 0.54 -0.03 -0.55 8.46 8.52 1xycA1 ARG 315 HA 0.17 0.05 0.42 -0.75 4.34 4.22 1xycA1 ARG 315 HB2 0.24 0.00 0.09 -0.04 1.90 2.19 1xycA1 ARG 315 HB3 0.15 -0.04 -0.16 -0.04 1.80 1.70 1xycA1 ARG 315 HG2 0.06 0.23 0.09 -0.04 1.67 2.01 1xycA1 ARG 315 HG3 0.00 0.06 0.07 -0.04 1.67 1.77 1xycA1 ARG 315 HD2 0.05 0.31 0.11 -0.04 3.22 3.65 1xycA1 ARG 315 HD3 0.12 -0.11 -0.01 -0.04 3.22 3.18 1xycA1 ALA 316 H 0.05 0.60 -0.22 -0.55 8.40 8.28 1xycA1 ALA 316 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 1xycA1 ALA 316 HB3 -0.31 0.03 0.10 -0.04 1.41 1.18 1xycA1 ALA 317 H 0.03 0.62 -0.05 -0.55 8.40 8.46 1xycA1 ALA 317 HA 0.03 0.01 0.37 -0.75 4.34 3.99 1xycA1 ALA 317 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1xycA1 ALA 318 H 0.09 0.56 -0.24 -0.55 8.40 8.26 1xycA1 ALA 318 HA 0.04 -0.00 0.43 -0.75 4.34 4.06 1xycA1 ALA 318 HB3 0.19 0.03 0.09 -0.04 1.41 1.68 1xycA1 PHE 319 H 0.09 0.53 -0.18 -0.55 8.34 8.24 1xycA1 PHE 319 HA -1.03 -0.06 0.49 -0.75 4.62 3.27 1xycA1 PHE 319 HB2 -0.03 0.02 0.15 -0.04 3.15 3.25 1xycA1 PHE 319 HB3 -0.03 0.24 0.28 -0.04 3.06 3.51 1xycA1 PHE 319 HD2 0.03 0.05 -0.05 -0.04 7.28 7.28 1xycA1 PHE 319 HE2 0.25 -0.02 -0.10 -0.04 7.38 7.46 1xycA1 PHE 319 HZ 0.27 -0.03 -0.07 -0.04 7.32 7.46 1xycA1 ARG 320 H 0.01 0.57 -0.06 -0.55 8.46 8.43 1xycA1 ARG 320 HA -0.33 -0.02 0.32 -0.75 4.34 3.56 1xycA1 ARG 320 HB2 -0.00 0.12 0.11 -0.04 1.90 2.09 1xycA1 ARG 320 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 1xycA1 ARG 320 HG2 0.24 0.01 0.05 -0.04 1.67 1.93 1xycA1 ARG 320 HG3 0.08 0.01 -0.01 -0.04 1.67 1.71 1xycA1 ARG 320 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 1xycA1 ARG 320 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.07 1xycA1 ALA 321 H -0.07 0.40 -0.28 -0.55 8.40 7.89 1xycA1 ALA 321 HA -0.04 0.07 0.58 -0.75 4.34 4.20 1xycA1 ALA 321 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1xycA1 ASP 322 H -0.14 0.39 -0.33 -0.55 8.40 7.78 1xycA1 ASP 322 HA 0.01 0.10 0.61 -0.75 4.63 4.61 1xycA1 ASP 322 HB2 0.06 0.24 0.18 -0.04 2.71 3.15 1xycA1 ASP 322 HB3 -0.09 0.11 0.24 -0.04 2.70 2.93 1xycA1 PRO 323 HA -0.01 0.10 0.37 -0.51 4.44 4.38 1xycA1 PRO 323 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1xycA1 PRO 323 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1xycA1 PRO 323 HG2 0.01 0.02 0.12 -0.04 2.03 2.15 1xycA1 PRO 323 HG3 0.00 0.13 0.14 -0.04 2.03 2.26 1xycA1 PRO 323 HD2 0.02 0.01 0.25 -0.04 3.68 3.93 1xycA1 PRO 323 HD3 0.01 0.33 0.38 -0.04 3.65 4.34 1xycA1 GLU 324 H 0.02 0.15 -0.19 -0.55 8.60 8.04 1xycA1 GLU 324 HA 0.02 0.07 0.50 -0.75 4.29 4.13 1xycA1 GLU 324 HB2 0.04 0.02 0.09 -0.04 2.09 2.19 1xycA1 GLU 324 HB3 0.06 0.04 0.03 -0.04 1.99 2.07 1xycA1 GLU 324 HG2 0.05 0.00 -0.09 -0.04 2.34 2.26 1xycA1 GLU 324 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1xycA1 VAL 325 H -0.02 0.27 -0.21 -0.55 8.24 7.73 1xycA1 VAL 325 HA -0.00 -0.00 0.56 -0.75 4.13 3.93 1xycA1 VAL 325 HB -0.29 0.31 0.22 -0.04 2.12 2.33 1xycA1 VAL 325 HG13 -0.78 -0.02 -0.16 -0.04 0.97 -0.02 1xycA1 VAL 325 HG23 -0.06 -0.04 0.04 -0.04 0.95 0.85 1xycA1 GLN 326 H -0.07 0.54 -0.08 -0.55 8.47 8.31 1xycA1 GLN 326 HA -0.05 0.02 0.32 -0.75 4.36 3.90 1xycA1 GLN 326 HB2 -0.03 0.04 0.14 -0.04 2.15 2.27 1xycA1 GLN 326 HB3 -0.02 -0.06 0.01 -0.04 2.02 1.91 1xycA1 GLN 326 HG2 -0.09 0.18 -0.06 -0.04 2.40 2.38 1xycA1 GLN 326 HG3 -0.04 -0.01 -0.05 -0.04 2.39 2.25 1xycA1 GLN 326 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1xycA1 GLN 326 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.58 1xycA1 GLU 327 H -0.01 0.61 -0.15 -0.55 8.60 8.51 1xycA1 GLU 327 HA 0.01 0.01 0.57 -0.75 4.29 4.12 1xycA1 GLU 327 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1xycA1 GLU 327 HB3 0.01 0.11 0.19 -0.04 1.99 2.26 1xycA1 GLU 327 HG2 0.02 -0.03 -0.13 -0.04 2.34 2.16 1xycA1 GLU 327 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1xycA1 ALA 328 H 0.02 0.49 -0.22 -0.55 8.40 8.14 1xycA1 ALA 328 HA 0.05 -0.01 0.51 -0.75 4.34 4.13 1xycA1 ALA 328 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 1xycA1 LEU 329 H 0.02 0.52 -0.21 -0.55 8.37 8.16 1xycA1 LEU 329 HA 0.09 0.03 0.46 -0.75 4.35 4.17 1xycA1 LEU 329 HB2 0.01 0.17 0.13 -0.04 1.64 1.91 1xycA1 LEU 329 HB3 0.04 -0.09 0.00 -0.04 1.64 1.55 1xycA1 LEU 329 HG 0.01 0.14 -0.03 -0.04 1.64 1.72 1xycA1 LEU 329 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.75 1xycA1 LEU 329 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 1xycA1 ARG 330 H 0.02 0.47 -0.12 -0.55 8.46 8.28 1xycA1 ARG 330 HA 0.03 -0.11 0.51 -0.75 4.34 4.02 1xycA1 ARG 330 HB2 0.02 0.18 0.23 -0.04 1.90 2.29 1xycA1 ARG 330 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1xycA1 ARG 330 HG2 0.01 -0.10 0.06 -0.04 1.67 1.61 1xycA1 ARG 330 HG3 0.01 0.18 0.10 -0.04 1.67 1.92 1xycA1 ARG 330 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1xycA1 ARG 330 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1xycA1 ALA 331 H 0.03 0.51 -0.10 -0.55 8.40 8.29 1xycA1 ALA 331 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1xycA1 ALA 331 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1xycA1 SER 332 H 0.07 0.31 -0.34 -0.55 8.46 7.95 1xycA1 SER 332 HA -0.04 0.30 0.70 -0.75 4.49 4.70 1xycA1 SER 332 HB2 0.20 -0.03 0.11 -0.04 3.95 4.19 1xycA1 SER 332 HB3 0.43 -0.11 0.15 -0.04 3.93 4.36 1xycA1 ARG 333 H 0.04 0.33 -0.63 -0.55 8.46 7.64 1xycA1 ARG 333 HA 0.03 0.06 0.36 -0.75 4.34 4.04 1xycA1 ARG 333 HB2 0.02 0.16 -0.23 -0.04 1.90 1.81 1xycA1 ARG 333 HB3 0.03 -0.13 0.23 -0.04 1.80 1.89 1xycA1 ARG 333 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1xycA1 ARG 333 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1xycA1 ARG 333 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.14 1xycA1 ARG 333 HD3 -0.01 0.08 -0.30 -0.04 3.22 2.96 1xycA1 LEU 334 H 0.07 0.61 -0.06 -0.55 8.37 8.44 1xycA1 LEU 334 HA 0.05 0.09 0.48 -0.75 4.35 4.21 1xycA1 LEU 334 HB2 0.06 0.07 0.07 -0.04 1.64 1.80 1xycA1 LEU 334 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 1xycA1 LEU 334 HG 0.09 0.07 -0.08 -0.04 1.64 1.68 1xycA1 LEU 334 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 1xycA1 LEU 334 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1xycA1 ASP 335 H 0.03 0.12 -0.21 -0.55 8.40 7.79 1xycA1 ASP 335 HA 0.02 0.13 0.51 -0.75 4.63 4.54 1xycA1 ASP 335 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 1xycA1 ASP 335 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 1xycA1 GLU 336 H 0.02 0.11 -0.25 -0.55 8.60 7.94 1xycA1 GLU 336 HA 0.02 0.04 0.40 -0.75 4.29 4.00 1xycA1 GLU 336 HB2 0.02 -0.09 0.11 -0.04 2.09 2.09 1xycA1 GLU 336 HB3 0.02 0.16 0.06 -0.04 1.99 2.20 1xycA1 GLU 336 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1xycA1 GLU 336 HG3 0.02 -0.04 0.05 -0.04 2.34 2.32 1xycA1 LEU 337 H 0.02 0.27 -0.26 -0.55 8.37 7.85 1xycA1 LEU 337 HA 0.01 0.04 0.51 -0.75 4.35 4.15 1xycA1 LEU 337 HB2 0.02 0.00 0.10 -0.04 1.64 1.72 1xycA1 LEU 337 HB3 0.01 0.16 0.08 -0.04 1.64 1.85 1xycA1 LEU 337 HG -0.02 0.02 -0.10 -0.04 1.64 1.50 1xycA1 LEU 337 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1xycA1 LEU 337 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1xycA1 ALA 338 H 0.01 0.29 -0.45 -0.55 8.40 7.70 1xycA1 ALA 338 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1xycA1 ALA 338 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1xycA1 GLN 339 H 0.01 0.24 -0.36 -0.55 8.47 7.82 1xycA1 GLN 339 HA 0.01 0.06 0.61 -0.75 4.36 4.29 1xycA1 GLN 339 HB2 0.01 0.13 0.08 -0.04 2.15 2.33 1xycA1 GLN 339 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 1xycA1 GLN 339 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.31 1xycA1 GLN 339 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 1xycA1 GLN 339 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1xycA1 GLN 339 HE22 0.01 0.08 -0.03 -0.04 7.69 7.71 1xycA1 PRO 340 HA 0.01 0.05 0.43 -0.51 4.44 4.41 1xycA1 PRO 340 HB2 0.01 -0.13 0.02 -0.04 2.28 2.14 1xycA1 PRO 340 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1xycA1 PRO 340 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1xycA1 PRO 340 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1xycA1 PRO 340 HD2 0.01 0.02 0.20 -0.04 3.68 3.88 1xycA1 PRO 340 HD3 0.01 0.31 0.28 -0.04 3.65 4.21 1xycA1 THR 341 H 0.00 0.13 0.13 -0.55 8.28 7.99 1xycA1 THR 341 HA -0.01 0.17 0.58 -0.75 4.39 4.38 1xycA1 THR 341 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 1xycA1 THR 341 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 1xycA1 ALA 342 H -0.00 0.11 -0.34 -0.55 8.40 7.63 1xycA1 ALA 342 HA -0.00 0.17 0.65 -0.75 4.34 4.40 1xycA1 ALA 342 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.32 1xycA1 ALA 343 H 0.00 0.30 -0.07 -0.55 8.40 8.09 1xycA1 ALA 343 HA 0.00 0.12 0.51 -0.75 4.34 4.22 1xycA1 ALA 343 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1xycA1 ASP 344 H 0.00 0.08 -0.24 -0.55 8.40 7.69 1xycA1 ASP 344 HA 0.00 0.25 0.85 -0.75 4.63 4.98 1xycA1 ASP 344 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 1xycA1 ASP 344 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 1xycA1 GLY 345 H -0.00 0.29 -0.60 -0.55 8.43 7.58 1xycA1 GLY 345 HA2 -0.00 0.12 0.30 -0.51 4.01 3.92 1xycA1 GLY 345 HA3 -0.00 0.07 0.37 -0.51 4.01 3.94 1xycA1 VAL 346 H -0.01 0.19 0.16 -0.55 8.24 8.03 1xycA1 VAL 346 HA -0.01 0.10 0.34 -0.75 4.13 3.80 1xycA1 VAL 346 HB -0.01 0.03 0.15 -0.04 2.12 2.25 1xycA1 VAL 346 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.91 1xycA1 VAL 346 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1xycA1 GLN 347 H -0.01 0.11 -0.07 -0.55 8.47 7.96 1xycA1 GLN 347 HA -0.01 0.09 0.46 -0.75 4.36 4.14 1xycA1 GLN 347 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1xycA1 GLN 347 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.03 1xycA1 GLN 347 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.32 1xycA1 GLN 347 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 1xycA1 GLN 347 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1xycA1 GLN 347 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1xycA1 GLU 348 H -0.00 0.25 -0.22 -0.55 8.60 8.08 1xycA1 GLU 348 HA -0.00 0.05 0.48 -0.75 4.29 4.06 1xycA1 GLU 348 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 1xycA1 GLU 348 HB3 -0.00 0.17 -0.12 -0.04 1.99 2.00 1xycA1 GLU 348 HG2 0.00 -0.03 -0.13 -0.04 2.34 2.14 1xycA1 GLU 348 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 1xycA1 LEU 349 H -0.01 0.38 -0.21 -0.55 8.37 7.99 1xycA1 LEU 349 HA -0.01 0.01 0.35 -0.75 4.35 3.95 1xycA1 LEU 349 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.62 1xycA1 LEU 349 HB3 -0.02 0.11 0.16 -0.04 1.64 1.84 1xycA1 LEU 349 HG -0.03 0.03 -0.23 -0.04 1.64 1.36 1xycA1 LEU 349 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1xycA1 LEU 349 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 1xycA1 LEU 350 H -0.02 0.53 -0.15 -0.55 8.37 8.19 1xycA1 LEU 350 HA -0.04 0.04 0.32 -0.75 4.35 3.91 1xycA1 LEU 350 HB2 -0.02 0.05 0.12 -0.04 1.64 1.75 1xycA1 LEU 350 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1xycA1 LEU 350 HG -0.03 0.15 0.06 -0.04 1.64 1.78 1xycA1 LEU 350 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.73 1xycA1 LEU 350 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.76 1xycA1 ALA 351 H -0.00 0.36 -0.34 -0.55 8.40 7.87 1xycA1 ALA 351 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1xycA1 ALA 351 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1xycA1 ASP 352 H 0.01 0.41 -0.32 -0.55 8.40 7.95 1xycA1 ASP 352 HA 0.02 -0.07 0.46 -0.75 4.63 4.29 1xycA1 ASP 352 HB2 0.01 0.14 0.09 -0.04 2.71 2.91 1xycA1 ASP 352 HB3 0.01 0.19 0.21 -0.04 2.70 3.08 1xycA1 ARG 353 H 0.04 0.23 0.30 -0.55 8.46 8.47 1xycA1 ARG 353 HA 0.08 0.09 0.43 -0.75 4.34 4.18 1xycA1 ARG 353 HB2 0.04 0.04 0.22 -0.04 1.90 2.16 1xycA1 ARG 353 HB3 0.05 -0.01 0.00 -0.04 1.80 1.79 1xycA1 ARG 353 HG2 0.06 -0.07 0.13 -0.04 1.67 1.74 1xycA1 ARG 353 HG3 0.04 0.13 0.10 -0.04 1.67 1.89 1xycA1 ARG 353 HD2 0.03 0.03 0.04 -0.04 3.22 3.27 1xycA1 ARG 353 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 1xycA1 THR 354 H 0.05 0.12 -0.17 -0.55 8.28 7.74 1xycA1 THR 354 HA 0.09 0.06 0.15 -0.75 4.39 3.93 1xycA1 THR 354 HB 0.09 0.06 0.01 -0.04 4.32 4.44 1xycA1 THR 354 HG23 0.04 0.00 0.00 -0.04 1.22 1.22 1xycA1 ALA 355 H 0.05 0.26 -0.48 -0.55 8.40 7.69 1xycA1 ALA 355 HA -0.09 0.10 0.60 -0.75 4.34 4.20 1xycA1 ALA 355 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1xycA1 PHE 356 H 0.15 0.28 -0.35 -0.55 8.34 7.86 1xycA1 PHE 356 HA 0.03 0.14 0.65 -0.75 4.62 4.69 1xycA1 PHE 356 HB2 -0.02 0.10 -0.36 -0.04 3.15 2.83 1xycA1 PHE 356 HB3 0.01 -0.11 0.07 -0.04 3.06 2.99 1xycA1 PHE 356 HD2 -0.00 0.04 -0.00 -0.04 7.28 7.28 1xycA1 PHE 356 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.31 1xycA1 PHE 356 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1xycA1 GLU 357 H 0.23 0.17 0.21 -0.55 8.60 8.66 1xycA1 GLU 357 HA 0.02 0.06 0.45 -0.75 4.29 4.07 1xycA1 GLU 357 HB2 0.09 -0.04 0.26 -0.04 2.09 2.35 1xycA1 GLU 357 HB3 0.06 -0.00 0.07 -0.04 1.99 2.09 1xycA1 GLU 357 HG2 0.11 0.00 0.07 -0.04 2.34 2.48 1xycA1 GLU 357 HG3 0.24 0.00 0.09 -0.04 2.34 2.63 1xycA1 ASP 358 H 0.06 0.57 -0.04 -0.55 8.40 8.44 1xycA1 ASP 358 HA 0.00 0.19 0.73 -0.75 4.63 4.80 1xycA1 ASP 358 HB2 0.05 -0.06 -0.23 -0.04 2.71 2.42 1xycA1 ASP 358 HB3 0.03 -0.01 0.09 -0.04 2.70 2.76 1xycA1 PHE 359 H 0.11 0.29 -0.43 -0.55 8.34 7.75 1xycA1 PHE 359 HA -0.03 0.08 0.56 -0.75 4.62 4.48 1xycA1 PHE 359 HB2 -0.02 0.14 -0.20 -0.04 3.15 3.02 1xycA1 PHE 359 HB3 -0.10 0.04 -0.01 -0.04 3.06 2.95 1xycA1 PHE 359 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.19 1xycA1 PHE 359 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 1xycA1 PHE 359 HZ -0.01 0.01 -0.05 -0.04 7.32 7.23 1xycA1 ASP 360 H -0.34 0.20 0.15 -0.55 8.40 7.86 1xycA1 ASP 360 HA -0.23 0.13 0.81 -0.75 4.63 4.59 1xycA1 ASP 360 HB2 -0.15 0.13 0.11 -0.04 2.71 2.77 1xycA1 ASP 360 HB3 -0.25 -0.00 0.25 -0.04 2.70 2.66 1xycA1 VAL 361 H -0.27 0.40 0.10 -0.55 8.24 7.92 1xycA1 VAL 361 HA -0.39 0.09 0.29 -0.75 4.13 3.37 1xycA1 VAL 361 HB -0.07 0.17 0.10 -0.04 2.12 2.28 1xycA1 VAL 361 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.85 1xycA1 VAL 361 HG23 0.11 0.01 0.02 -0.04 0.95 1.05 1xycA1 ASP 362 H -0.15 0.10 -0.11 -0.55 8.40 7.70 1xycA1 ASP 362 HA -0.07 0.15 0.51 -0.75 4.63 4.47 1xycA1 ASP 362 HB2 -0.08 -0.00 0.00 -0.04 2.71 2.59 1xycA1 ASP 362 HB3 -0.06 0.05 0.04 -0.04 2.70 2.69 1xycA1 ALA 363 H -0.17 0.11 -0.24 -0.55 8.40 7.55 1xycA1 ALA 363 HA -0.08 0.09 0.51 -0.75 4.34 4.11 1xycA1 ALA 363 HB3 -0.12 0.03 0.08 -0.04 1.41 1.36 1xycA1 ALA 364 H -0.25 0.44 -0.07 -0.55 8.40 7.97 1xycA1 ALA 364 HA -0.04 0.06 0.39 -0.75 4.34 4.00 1xycA1 ALA 364 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1xycA1 ALA 365 H -0.07 0.32 -0.24 -0.55 8.40 7.87 1xycA1 ALA 365 HA -0.00 0.02 0.26 -0.75 4.34 3.87 1xycA1 ALA 365 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 1xycA1 ALA 366 H -0.05 0.29 -0.47 -0.55 8.40 7.63 1xycA1 ALA 366 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1xycA1 ALA 366 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 1xycA1 ARG 367 H -0.03 0.37 -0.32 -0.55 8.46 7.92 1xycA1 ARG 367 HA -0.04 -0.05 0.50 -0.75 4.34 4.00 1xycA1 ARG 367 HB2 -0.04 0.06 0.09 -0.04 1.90 1.98 1xycA1 ARG 367 HB3 -0.04 0.04 0.02 -0.04 1.80 1.77 1xycA1 ARG 367 HG2 -0.03 -0.08 0.04 -0.04 1.67 1.56 1xycA1 ARG 367 HG3 -0.03 0.14 0.11 -0.04 1.67 1.85 1xycA1 ARG 367 HD2 -0.01 0.04 0.03 -0.04 3.22 3.25 1xycA1 ARG 367 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1xycA1 GLY 368 H -0.05 0.06 0.23 -0.55 8.43 8.12 1xycA1 GLY 368 HA2 -0.08 0.13 0.69 -0.51 4.01 4.23 1xycA1 GLY 368 HA3 -0.06 -0.07 0.38 -0.51 4.01 3.75 1xycA1 MET 369 H -0.22 0.07 0.19 -0.55 8.47 7.97 1xycA1 MET 369 HA -0.34 0.31 0.65 -0.75 4.52 4.37 1xycA1 MET 369 HB2 -0.91 -0.19 0.12 -0.04 2.15 1.13 1xycA1 MET 369 HB3 -2.01 0.07 0.13 -0.04 2.03 0.18 1xycA1 MET 369 HG2 -0.26 0.00 0.07 -0.04 2.63 2.40 1xycA1 MET 369 HG3 -0.39 -0.02 0.04 -0.04 2.56 2.15 1xycA1 MET 369 HE3 -0.18 -0.00 0.02 -0.04 2.10 1.90 1xycA1 ALA 370 H -0.13 0.02 -0.13 -0.55 8.40 7.61 1xycA1 ALA 370 HA -0.01 -0.08 0.28 -0.75 4.34 3.77 1xycA1 ALA 370 HB3 -0.01 0.09 -0.08 -0.04 1.41 1.37 1xycA1 PHE 371 H -0.00 0.05 -0.22 -0.55 8.34 7.62 1xycA1 PHE 371 HA 0.04 0.21 0.48 -0.75 4.62 4.59 1xycA1 PHE 371 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 1xycA1 PHE 371 HB3 0.01 0.02 -0.01 -0.04 3.06 3.04 1xycA1 PHE 371 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1xycA1 PHE 371 HE2 -0.00 0.08 0.03 -0.04 7.38 7.45 1xycA1 PHE 371 HZ -0.01 0.06 0.02 -0.04 7.32 7.35 1xycA1 GLU 372 H 0.13 0.09 -0.04 -0.55 8.60 8.23 1xycA1 GLU 372 HA 0.10 0.12 0.41 -0.75 4.29 4.17 1xycA1 GLU 372 HB2 0.07 -0.03 0.09 -0.04 2.09 2.17 1xycA1 GLU 372 HB3 0.06 0.07 0.00 -0.04 1.99 2.08 1xycA1 GLU 372 HG2 0.09 -0.06 0.04 -0.04 2.34 2.37 1xycA1 GLU 372 HG3 0.05 0.06 0.03 -0.04 2.34 2.44 1xycA1 ARG 373 H 0.09 0.08 -0.32 -0.55 8.46 7.76 1xycA1 ARG 373 HA 0.08 0.08 0.40 -0.75 4.34 4.14 1xycA1 ARG 373 HB2 0.06 -0.03 0.05 -0.04 1.90 1.94 1xycA1 ARG 373 HB3 0.08 0.13 0.07 -0.04 1.80 2.04 1xycA1 ARG 373 HG2 0.08 0.05 -0.23 -0.04 1.67 1.53 1xycA1 ARG 373 HG3 0.06 -0.02 0.02 -0.04 1.67 1.68 1xycA1 ARG 373 HD2 0.04 -0.02 -0.00 -0.04 3.22 3.19 1xycA1 ARG 373 HD3 0.04 0.05 -0.01 -0.04 3.22 3.26 1xycA1 LEU 374 H 0.15 0.34 -0.15 -0.55 8.37 8.17 1xycA1 LEU 374 HA 0.20 0.05 0.48 -0.75 4.35 4.32 1xycA1 LEU 374 HB2 0.19 0.12 0.11 -0.04 1.64 2.01 1xycA1 LEU 374 HB3 0.22 0.07 0.19 -0.04 1.64 2.08 1xycA1 LEU 374 HG 0.27 -0.04 -0.19 -0.04 1.64 1.64 1xycA1 LEU 374 HD13 0.28 -0.02 -0.03 -0.04 0.93 1.12 1xycA1 LEU 374 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 1xycA1 ASP 375 H 0.15 0.49 -0.22 -0.55 8.40 8.27 1xycA1 ASP 375 HA 0.22 0.04 0.37 -0.75 4.63 4.50 1xycA1 ASP 375 HB2 0.10 0.07 0.10 -0.04 2.71 2.93 1xycA1 ASP 375 HB3 0.10 0.04 0.10 -0.04 2.70 2.90 1xycA1 GLN 376 H 0.11 0.49 -0.17 -0.55 8.47 8.35 1xycA1 GLN 376 HA 0.04 0.01 0.61 -0.75 4.36 4.27 1xycA1 GLN 376 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 1xycA1 GLN 376 HB3 0.07 0.08 0.13 -0.04 2.02 2.25 1xycA1 GLN 376 HG2 0.03 -0.01 0.01 -0.04 2.40 2.38 1xycA1 GLN 376 HG3 0.03 0.01 -0.05 -0.04 2.39 2.33 1xycA1 GLN 376 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 1xycA1 GLN 376 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 1xycA1 LEU 377 H 0.15 0.57 -0.10 -0.55 8.37 8.44 1xycA1 LEU 377 HA 0.15 0.01 0.53 -0.75 4.35 4.29 1xycA1 LEU 377 HB2 0.32 0.20 0.17 -0.04 1.64 2.29 1xycA1 LEU 377 HB3 0.34 -0.05 0.01 -0.04 1.64 1.91 1xycA1 LEU 377 HG 0.13 0.15 0.06 -0.04 1.64 1.94 1xycA1 LEU 377 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.89 1xycA1 LEU 377 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 1xycA1 ALA 378 H 0.22 0.38 -0.23 -0.55 8.40 8.22 1xycA1 ALA 378 HA -0.21 0.05 0.47 -0.75 4.34 3.89 1xycA1 ALA 378 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 1xycA1 MET 379 H -0.01 0.47 -0.13 -0.55 8.47 8.25 1xycA1 MET 379 HA -0.22 -0.03 0.40 -0.75 4.52 3.92 1xycA1 MET 379 HB2 -0.03 0.05 0.17 -0.04 2.15 2.29 1xycA1 MET 379 HB3 -0.02 0.14 0.18 -0.04 2.03 2.28 1xycA1 MET 379 HG2 -0.04 -0.02 -0.01 -0.04 2.63 2.52 1xycA1 MET 379 HG3 -0.08 0.01 -0.12 -0.04 2.56 2.33 1xycA1 MET 379 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1xycA1 ASP 380 H -0.01 0.57 -0.14 -0.55 8.40 8.28 1xycA1 ASP 380 HA -0.08 -0.01 0.33 -0.75 4.63 4.12 1xycA1 ASP 380 HB2 -0.04 0.07 0.07 -0.04 2.71 2.77 1xycA1 ASP 380 HB3 -0.10 0.05 -0.27 -0.04 2.70 2.33 1xycA1 HIS 381 H 0.08 0.53 -0.21 -0.55 8.41 8.27 1xycA1 HIS 381 HA 0.02 0.08 0.47 -0.75 4.63 4.44 1xycA1 HIS 381 HB2 0.05 0.08 0.19 -0.04 3.26 3.54 1xycA1 HIS 381 HB3 0.11 0.08 0.00 -0.04 3.20 3.35 1xycA1 HIS 381 HD2 0.30 0.24 0.02 -0.04 6.97 7.48 1xycA1 HIS 381 HE1 0.07 -0.02 -0.08 -0.04 7.75 7.68 1xycA1 LEU 382 H -0.32 0.54 -0.08 -0.55 8.37 7.97 1xycA1 LEU 382 HA -0.30 0.01 0.31 -0.75 4.35 3.62 1xycA1 LEU 382 HB2 -1.24 -0.02 0.10 -0.04 1.64 0.43 1xycA1 LEU 382 HB3 -0.47 0.09 0.15 -0.04 1.64 1.37 1xycA1 LEU 382 HG -0.28 0.02 -0.22 -0.04 1.64 1.13 1xycA1 LEU 382 HD13 -0.28 -0.00 0.04 -0.04 0.93 0.64 1xycA1 LEU 382 HD23 -0.45 -0.04 -0.06 -0.04 0.89 0.30 1xycA1 LEU 383 H -0.16 0.44 -0.27 -0.55 8.37 7.83 1xycA1 LEU 383 HA -0.10 0.09 0.45 -0.75 4.35 4.03 1xycA1 LEU 383 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 1xycA1 LEU 383 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 1xycA1 LEU 383 HG -0.14 0.07 0.02 -0.04 1.64 1.56 1xycA1 LEU 383 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.75 1xycA1 LEU 383 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.70 1xycA1 GLY 384 H -0.06 0.38 -0.61 -0.55 8.43 7.59 1xycA1 GLY 384 HA2 -0.02 0.16 0.34 -0.51 4.01 3.98 1xycA1 GLY 384 HA3 -0.02 -0.01 0.41 -0.51 4.01 3.89 1xycA1 ALA 385 H -0.08 0.56 -0.15 -0.55 8.40 8.18 1xycA1 ALA 385 HA -0.04 0.13 0.71 -0.75 4.34 4.38 1xycA1 ALA 385 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 1xycA1 ARG 386 H -0.09 0.35 -0.68 -0.55 8.46 7.49 1xycA1 ARG 386 HA -0.10 0.07 0.17 -0.75 4.34 3.73 1xycA1 ARG 386 HB2 -0.21 0.04 -0.53 -0.04 1.90 1.15 1xycA1 ARG 386 HB3 -0.69 0.02 -0.28 -0.04 1.80 0.81 1xycA1 ARG 386 HG2 -0.22 -0.00 -0.02 -0.04 1.67 1.39 1xycA1 ARG 386 HG3 -0.09 0.01 0.04 -0.04 1.67 1.59 1xycA1 ARG 386 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.05 1xycA1 ARG 386 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.12