============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 6 1.000 4.552 68.433 20.379 -99.200 -91.000 PHE 15 1.000 9.463 80.598 2.323 -99.200 -91.000 PHE 29 1.000 22.901 61.193 9.376 -99.200 -91.000 HIS 32 0.900 15.580 66.367 17.658 -99.200 -91.000 PHE 40 1.000 10.972 70.819 -3.023 -99.200 -91.000 TYR 48 0.840 15.470 79.246 -6.911 -99.200 -91.000 PHE 60 1.000 32.764 70.672 -25.138 -99.200 -91.000 TRP 64 1.040 14.580 71.685 -23.380 -99.200 -91.000 TRP6 64 1.020 13.710 70.250 -25.070 -99.200 -91.000 HIS 70 0.900 12.304 66.887 -17.971 -99.200 -91.000 TRP 81 1.040 23.143 49.445 -18.014 -99.200 -91.000 TRP6 81 1.020 25.314 48.464 -17.811 -99.200 -91.000 TYR 87 0.840 15.248 46.122 -12.066 -99.200 -91.000 TRP 105 1.040 30.069 55.746 -33.931 -99.200 -91.000 TRP6 105 1.020 30.614 55.330 -31.664 -99.200 -91.000 HIS 106 0.900 30.012 53.739 -42.009 -99.200 -91.000 TRP 136 1.040 44.632 42.427 -19.623 -99.200 -91.000 TRP6 136 1.020 44.648 44.164 -17.985 -99.200 -91.000 TRP 138 1.040 52.585 46.980 -25.653 -99.200 -91.000 TRP6 138 1.020 53.383 46.862 -23.443 -99.200 -91.000 TRP 163 1.040 42.000 59.760 -23.300 -99.200 -91.000 TRP6 163 1.020 42.106 57.405 -23.550 -99.200 -91.000 HIS 164 0.900 47.083 64.719 -18.897 -99.200 -91.000 PHE 166 1.000 44.573 53.828 -19.567 -99.200 -91.000 TYR 169 0.840 43.176 57.425 -11.132 -99.200 -91.000 TRP 170 1.040 44.073 50.508 -15.207 -99.200 -91.000 TRP6 170 1.020 42.310 52.068 -15.003 -99.200 -91.000 PHE 185 1.000 46.658 69.817 -36.378 -99.200 -91.000 PHE 206 1.000 35.804 62.864 -35.756 -99.200 -91.000 TYR 210 0.840 42.118 71.258 -23.693 -99.200 -91.000 TYR 214 0.840 34.939 66.729 -36.215 -99.200 -91.000 PHE 216 1.000 39.794 66.616 -40.053 -99.200 -91.000 HIS 221 0.900 44.694 53.429 -40.784 -99.200 -91.000 PHE 227 1.000 56.842 53.435 -36.125 -99.200 -91.000 HIS 238 0.900 39.142 54.228 -27.423 -99.200 -91.000 PHE 246 1.000 26.220 59.280 -30.086 -99.200 -91.000 PHE 250 1.000 23.473 61.242 -36.480 -99.200 -91.000 TRP 257 1.040 34.162 59.533 -38.006 -99.200 -91.000 TRP6 257 1.020 33.678 58.605 -35.869 -99.200 -91.000 PHE 259 1.000 34.622 50.443 -34.746 -99.200 -91.000 HIS 272 0.900 27.298 62.196 -20.402 -99.200 -91.000 PHE 274 1.000 27.639 68.519 -29.562 -99.200 -91.000 TRP 283 1.040 26.026 54.965 -26.177 -99.200 -91.000 TRP6 283 1.020 24.830 53.019 -25.563 -99.200 -91.000 TRP 286 1.040 36.833 47.055 -27.364 -99.200 -91.000 TRP6 286 1.020 35.373 47.540 -25.549 -99.200 -91.000 PHE 298 1.000 35.308 39.745 -13.697 -99.200 -91.000 TYR 302 0.840 19.220 39.041 -20.883 -99.200 -91.000 PHE 310 1.000 36.370 45.929 -20.118 -99.200 -91.000 PHE 314 1.000 27.315 44.606 -9.593 -99.200 -91.000 TYR 325 0.840 15.118 51.206 -28.531 -99.200 -91.000 TYR 326 0.840 11.494 59.817 -26.940 -99.200 -91.000 PHE 328 1.000 20.585 55.865 -30.437 -99.200 -91.000 TYR 336 0.840 20.315 61.526 -32.824 -99.200 -91.000 TYR 344 0.840 28.039 71.384 -36.948 -99.200 -91.000 TYR 349 0.840 22.969 85.369 -35.563 -99.200 -91.000 TYR 360 0.840 36.860 89.730 -31.227 -99.200 -91.000 PHE 362 1.000 35.965 84.487 -35.132 -99.200 -91.000 PHE 377 1.000 35.772 85.242 -29.702 -99.200 -91.000 TYR 387 0.840 37.891 94.026 -25.662 -99.200 -91.000 TYR 390 0.840 41.751 85.455 -18.691 -99.200 -91.000 TRP 401 1.040 24.316 85.809 -21.588 -99.200 -91.000 TRP6 401 1.020 22.963 84.282 -22.793 -99.200 -91.000 PHE 406 1.000 39.474 77.631 -22.757 -99.200 -91.000 PHE 426 1.000 23.083 79.900 -27.412 -99.200 -91.000 PHE 430 1.000 18.577 81.428 -24.276 -99.200 -91.000 TYR 438 0.840 31.125 89.366 -27.828 -99.200 -91.000 TYR 444 0.840 30.898 99.176 -17.851 -99.200 -91.000 HIS 448 0.900 32.758 102.720 -17.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeyB1 LYS 4 HA -0.06 -0.01 0.23 -0.75 4.32 3.72 1xeyB1 LEU 5 H -0.12 0.28 0.12 -0.55 8.37 8.11 1xeyB1 LEU 5 HA -0.33 0.04 0.37 -0.75 4.35 3.68 1xeyB1 LEU 6 H -0.13 0.16 -0.33 -0.55 8.37 7.52 1xeyB1 LEU 6 HA -0.03 0.10 0.50 -0.75 4.35 4.16 1xeyB1 THR 7 H -0.09 0.25 -0.08 -0.55 8.28 7.82 1xeyB1 THR 7 HA -0.02 0.08 0.60 -0.75 4.39 4.30 1xeyB1 THR 7 HB -0.02 -0.00 0.10 -0.04 4.32 4.35 1xeyB1 THR 7 HG23 -0.02 0.01 0.03 -0.04 1.22 1.19 1xeyB1 ASP 8 H -0.19 0.40 -0.18 -0.55 8.40 7.89 1xeyB1 ASP 8 HA -0.08 0.03 0.47 -0.75 4.63 4.30 1xeyB1 ASP 8 HB2 -0.35 0.05 0.14 -0.04 2.71 2.50 1xeyB1 ASP 8 HB3 -0.29 0.02 -0.06 -0.04 2.70 2.34 1xeyB1 PHE 9 H -0.31 0.39 -0.26 -0.55 8.34 7.61 1xeyB1 PHE 9 HA -0.01 0.03 0.49 -0.75 4.62 4.37 1xeyB1 PHE 9 HB2 -0.01 0.16 0.13 -0.04 3.15 3.39 1xeyB1 PHE 9 HB3 -0.01 -0.03 0.02 -0.04 3.06 3.00 1xeyB1 PHE 9 HD2 -0.01 -0.04 0.01 -0.04 7.28 7.20 1xeyB1 PHE 9 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 1xeyB1 PHE 9 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 1xeyB1 ARG 10 H 0.08 0.29 -0.18 -0.55 8.46 8.09 1xeyB1 ARG 10 HA 0.06 0.04 0.45 -0.75 4.34 4.15 1xeyB1 ARG 10 HB2 0.04 0.05 0.19 -0.04 1.90 2.14 1xeyB1 ARG 10 HB3 0.02 0.08 0.14 -0.04 1.80 2.00 1xeyB1 ARG 10 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1xeyB1 ARG 10 HG3 0.03 -0.00 0.06 -0.04 1.67 1.71 1xeyB1 ARG 10 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1xeyB1 ARG 10 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1xeyB1 SER 11 H 0.02 0.56 -0.15 -0.55 8.46 8.35 1xeyB1 SER 11 HA 0.02 0.00 0.42 -0.75 4.49 4.17 1xeyB1 SER 11 HB2 0.00 0.11 0.19 -0.04 3.95 4.21 1xeyB1 SER 11 HB3 0.01 -0.07 0.05 -0.04 3.93 3.87 1xeyB1 GLU 12 H 0.05 0.56 -0.05 -0.55 8.60 8.62 1xeyB1 GLU 12 HA 0.03 -0.06 0.51 -0.75 4.29 4.01 1xeyB1 GLU 12 HB2 0.10 0.11 0.19 -0.04 2.09 2.45 1xeyB1 GLU 12 HB3 0.10 0.10 0.07 -0.04 1.99 2.22 1xeyB1 GLU 12 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.32 1xeyB1 GLU 12 HG3 0.03 -0.08 0.13 -0.04 2.34 2.37 1xeyB1 LEU 13 H 0.05 0.42 -0.35 -0.55 8.37 7.95 1xeyB1 LEU 13 HA 0.01 0.00 0.56 -0.75 4.35 4.17 1xeyB1 LEU 13 HB2 0.03 -0.00 0.13 -0.04 1.64 1.76 1xeyB1 LEU 13 HB3 0.03 0.15 0.21 -0.04 1.64 1.99 1xeyB1 LEU 13 HG 0.01 0.01 -0.12 -0.04 1.64 1.49 1xeyB1 LEU 13 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 1xeyB1 LEU 13 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1xeyB1 LEU 14 H 0.02 0.36 0.02 -0.55 8.37 8.22 1xeyB1 LEU 14 HA 0.01 0.11 0.36 -0.75 4.35 4.07 1xeyB1 LEU 14 HB2 0.01 0.05 0.07 -0.04 1.64 1.74 1xeyB1 LEU 14 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.54 1xeyB1 LEU 14 HG 0.02 0.03 0.03 -0.04 1.64 1.68 1xeyB1 LEU 14 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1xeyB1 LEU 14 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1xeyB1 ASP 15 H 0.01 0.55 0.07 -0.55 8.40 8.48 1xeyB1 ASP 15 HA 0.01 -0.05 0.38 -0.75 4.63 4.21 1xeyB1 ASP 15 HB2 0.00 0.08 0.06 -0.04 2.71 2.81 1xeyB1 ASP 15 HB3 0.01 0.00 -0.17 -0.04 2.70 2.49 1xeyB1 SER 16 H 0.02 0.06 0.17 -0.55 8.46 8.15 1xeyB1 SER 16 HA -0.00 0.17 0.54 -0.75 4.49 4.44 1xeyB1 SER 16 HB2 0.05 -0.02 0.16 -0.04 3.95 4.09 1xeyB1 SER 16 HB3 0.03 0.12 0.16 -0.04 3.93 4.19 1xeyB1 ARG 17 H -0.06 0.17 0.15 -0.55 8.46 8.17 1xeyB1 ARG 17 HA -0.11 0.13 0.18 -0.75 4.34 3.79 1xeyB1 ARG 17 HB2 -0.24 -0.02 0.01 -0.04 1.90 1.61 1xeyB1 ARG 17 HB3 -0.15 0.01 0.08 -0.04 1.80 1.70 1xeyB1 ARG 17 HG2 -0.41 -0.07 0.05 -0.04 1.67 1.20 1xeyB1 ARG 17 HG3 -1.17 0.07 -0.21 -0.04 1.67 0.32 1xeyB1 ARG 17 HD2 -0.26 0.04 -0.01 -0.04 3.22 2.94 1xeyB1 ARG 17 HD3 -0.26 0.04 -0.05 -0.04 3.22 2.91 1xeyB1 PHE 18 H 0.03 0.02 -0.21 -0.55 8.34 7.63 1xeyB1 PHE 18 HA 0.01 0.25 0.63 -0.75 4.62 4.76 1xeyB1 PHE 18 HB2 0.01 -0.05 0.02 -0.04 3.15 3.09 1xeyB1 PHE 18 HB3 0.01 0.08 0.04 -0.04 3.06 3.15 1xeyB1 PHE 18 HD2 0.02 0.02 -0.00 -0.04 7.28 7.27 1xeyB1 PHE 18 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1xeyB1 PHE 18 HZ 0.04 0.03 -0.04 -0.04 7.32 7.31 1xeyB1 GLY 19 H 0.07 0.06 -0.37 -0.55 8.43 7.64 1xeyB1 GLY 19 HA2 0.07 0.20 0.68 -0.51 4.01 4.44 1xeyB1 GLY 19 HA3 0.05 -0.07 0.23 -0.51 4.01 3.71 1xeyB1 ALA 20 H 0.00 0.17 -0.40 -0.55 8.40 7.63 1xeyB1 ALA 20 HA 0.01 0.02 0.22 -0.75 4.34 3.83 1xeyB1 ALA 20 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1xeyB1 LYS 21 H 0.00 0.13 0.13 -0.55 8.42 8.13 1xeyB1 LYS 21 HA 0.01 0.16 0.50 -0.75 4.32 4.23 1xeyB1 LYS 21 HB2 -0.01 0.06 0.11 -0.04 1.87 1.99 1xeyB1 LYS 21 HB3 -0.00 -0.03 0.16 -0.04 1.79 1.87 1xeyB1 LYS 21 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 1xeyB1 LYS 21 HG3 -0.01 0.02 -0.21 -0.04 1.46 1.22 1xeyB1 LYS 21 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1xeyB1 LYS 21 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1xeyB1 LYS 21 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xeyB1 LYS 21 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 1xeyB1 ALA 22 H -0.00 0.05 -0.22 -0.55 8.40 7.68 1xeyB1 ALA 22 HA -0.00 0.08 0.31 -0.75 4.34 3.97 1xeyB1 ALA 22 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xeyB1 ILE 23 H -0.00 0.37 -0.51 -0.55 8.25 7.56 1xeyB1 ILE 23 HA 0.00 0.15 0.64 -0.75 4.18 4.22 1xeyB1 ILE 23 HB -0.05 -0.09 0.04 -0.04 1.89 1.75 1xeyB1 ILE 23 HG12 0.10 0.02 0.10 -0.04 1.49 1.67 1xeyB1 ILE 23 HG13 0.01 -0.00 0.09 -0.04 1.21 1.27 1xeyB1 ILE 23 HG23 0.05 0.07 -0.10 -0.04 0.93 0.91 1xeyB1 ILE 23 HD13 -0.13 -0.03 -0.02 -0.04 0.88 0.65 1xeyB1 SER 24 H 0.01 0.34 -0.38 -0.55 8.46 7.89 1xeyB1 SER 24 HA 0.03 0.11 0.55 -0.75 4.49 4.43 1xeyB1 SER 24 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 1xeyB1 SER 24 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1xeyB1 THR 25 H 0.01 0.16 -0.30 -0.55 8.28 7.60 1xeyB1 THR 25 HA 0.01 0.21 1.05 -0.75 4.39 4.91 1xeyB1 THR 25 HB 0.01 0.03 0.07 -0.04 4.32 4.38 1xeyB1 THR 25 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1xeyB1 ILE 26 H 0.00 0.08 0.10 -0.55 8.25 7.89 1xeyB1 ILE 26 HA 0.00 0.07 0.57 -0.75 4.18 4.07 1xeyB1 ILE 26 HB -0.00 -0.05 0.08 -0.04 1.89 1.88 1xeyB1 ILE 26 HG12 0.00 0.04 0.03 -0.04 1.49 1.52 1xeyB1 ILE 26 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 1xeyB1 ILE 26 HG23 -0.00 0.05 -0.06 -0.04 0.93 0.87 1xeyB1 ILE 26 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1xeyB1 ALA 27 H -0.01 0.10 0.13 -0.55 8.40 8.07 1xeyB1 ALA 27 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1xeyB1 ALA 27 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1xeyB1 GLU 28 H -0.03 0.07 0.16 -0.55 8.60 8.25 1xeyB1 GLU 28 HA -0.02 0.00 0.43 -0.75 4.29 3.95 1xeyB1 GLU 28 HB2 -0.03 0.00 0.15 -0.04 2.09 2.18 1xeyB1 GLU 28 HB3 -0.06 0.02 0.14 -0.04 1.99 2.05 1xeyB1 GLU 28 HG2 -0.05 0.18 0.04 -0.04 2.34 2.47 1xeyB1 GLU 28 HG3 -0.04 -0.04 -0.11 -0.04 2.34 2.10 1xeyB1 SER 29 H -0.02 -0.05 0.24 -0.55 8.46 8.09 1xeyB1 SER 29 HA -0.03 0.22 0.85 -0.75 4.49 4.78 1xeyB1 SER 29 HB2 -0.02 0.00 0.10 -0.04 3.95 4.00 1xeyB1 SER 29 HB3 -0.02 0.14 -0.16 -0.04 3.93 3.85 1xeyB1 LYS 30 H -0.01 -0.13 0.17 -0.55 8.42 7.90 1xeyB1 LYS 30 HA 0.00 0.28 1.00 -0.75 4.32 4.85 1xeyB1 LYS 30 HB2 0.00 -0.08 0.06 -0.04 1.87 1.82 1xeyB1 LYS 30 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 1xeyB1 LYS 30 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1xeyB1 LYS 30 HG3 -0.00 0.11 -0.20 -0.04 1.46 1.33 1xeyB1 LYS 30 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.60 1xeyB1 LYS 30 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.57 1xeyB1 LYS 30 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1xeyB1 LYS 30 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xeyB1 ARG 31 H 0.00 0.01 0.14 -0.55 8.46 8.05 1xeyB1 ARG 31 HA 0.05 0.25 0.94 -0.75 4.34 4.82 1xeyB1 ARG 31 HB2 0.03 0.02 -0.12 -0.04 1.90 1.80 1xeyB1 ARG 31 HB3 0.05 0.03 0.07 -0.04 1.80 1.91 1xeyB1 ARG 31 HG2 0.02 -0.00 -0.49 -0.04 1.67 1.16 1xeyB1 ARG 31 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 1xeyB1 ARG 31 HD2 0.02 0.03 -0.03 -0.04 3.22 3.21 1xeyB1 ARG 31 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1xeyB1 PHE 32 H 0.19 0.12 0.09 -0.55 8.34 8.18 1xeyB1 PHE 32 HA -0.01 0.11 0.53 -0.75 4.62 4.49 1xeyB1 PHE 32 HB2 -0.01 -0.04 0.13 -0.04 3.15 3.18 1xeyB1 PHE 32 HB3 -0.02 -0.00 0.06 -0.04 3.06 3.06 1xeyB1 PHE 32 HD2 -0.01 0.09 -0.08 -0.04 7.28 7.24 1xeyB1 PHE 32 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 1xeyB1 PHE 32 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1xeyB1 PRO 33 HA -0.00 -0.01 0.41 -0.51 4.44 4.33 1xeyB1 PRO 33 HB2 -0.07 0.09 -0.07 -0.04 2.28 2.19 1xeyB1 PRO 33 HB3 -0.04 -0.02 0.10 -0.04 2.02 2.02 1xeyB1 PRO 33 HG2 -0.25 0.03 0.06 -0.04 2.03 1.83 1xeyB1 PRO 33 HG3 -0.15 0.02 0.10 -0.04 2.03 1.96 1xeyB1 PRO 33 HD2 -0.97 0.08 0.17 -0.04 3.68 2.92 1xeyB1 PRO 33 HD3 -0.39 0.20 0.28 -0.04 3.65 3.70 1xeyB1 LEU 34 H -0.01 0.05 0.16 -0.55 8.37 8.02 1xeyB1 LEU 34 HA -0.01 0.20 0.73 -0.75 4.35 4.53 1xeyB1 LEU 34 HB2 -0.09 0.04 0.07 -0.04 1.64 1.62 1xeyB1 LEU 34 HB3 -0.24 -0.05 0.14 -0.04 1.64 1.44 1xeyB1 LEU 34 HG -0.60 -0.00 -0.26 -0.04 1.64 0.74 1xeyB1 LEU 34 HD13 -0.10 0.01 0.03 -0.04 0.93 0.83 1xeyB1 LEU 34 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 1xeyB1 HIS 35 H 0.03 0.02 0.04 -0.55 8.41 7.96 1xeyB1 HIS 35 HA 0.03 0.15 0.64 -0.75 4.63 4.69 1xeyB1 HIS 35 HB2 0.02 -0.04 0.06 -0.04 3.26 3.26 1xeyB1 HIS 35 HB3 0.02 0.15 0.07 -0.04 3.20 3.40 1xeyB1 HIS 35 HD2 0.02 -0.02 0.03 -0.04 6.97 6.95 1xeyB1 HIS 35 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 1xeyB1 GLU 36 H 0.11 0.08 0.14 -0.55 8.60 8.39 1xeyB1 GLU 36 HA 0.05 0.11 0.66 -0.75 4.29 4.36 1xeyB1 GLU 36 HB2 0.04 -0.04 -0.01 -0.04 2.09 2.05 1xeyB1 GLU 36 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1xeyB1 GLU 36 HG2 0.04 0.05 0.05 -0.04 2.34 2.43 1xeyB1 GLU 36 HG3 0.06 -0.02 0.10 -0.04 2.34 2.44 1xeyB1 MET 37 H 0.02 0.22 0.14 -0.55 8.47 8.31 1xeyB1 MET 37 HA 0.02 0.12 0.57 -0.75 4.52 4.47 1xeyB1 MET 37 HB2 0.01 -0.01 0.12 -0.04 2.15 2.22 1xeyB1 MET 37 HB3 0.02 0.07 -0.18 -0.04 2.03 1.90 1xeyB1 MET 37 HG2 -0.00 -0.04 -0.08 -0.04 2.63 2.47 1xeyB1 MET 37 HG3 -0.00 0.08 -0.18 -0.04 2.56 2.41 1xeyB1 MET 37 HE3 -0.01 0.02 -0.19 -0.04 2.10 1.88 1xeyB1 ARG 38 H 0.00 0.14 0.12 -0.55 8.46 8.17 1xeyB1 ARG 38 HA -0.00 0.08 0.46 -0.75 4.34 4.12 1xeyB1 ARG 38 HB2 -0.01 0.03 0.20 -0.04 1.90 2.08 1xeyB1 ARG 38 HB3 -0.02 -0.19 0.04 -0.04 1.80 1.60 1xeyB1 ARG 38 HG2 -0.01 -0.05 0.10 -0.04 1.67 1.66 1xeyB1 ARG 38 HG3 -0.00 0.05 0.09 -0.04 1.67 1.77 1xeyB1 ARG 38 HD2 -0.00 0.42 0.13 -0.04 3.22 3.72 1xeyB1 ARG 38 HD3 -0.01 -0.10 0.09 -0.04 3.22 3.17 1xeyB1 ASP 39 H -0.01 0.18 0.25 -0.55 8.40 8.27 1xeyB1 ASP 39 HA 0.01 0.12 0.29 -0.75 4.63 4.31 1xeyB1 ASP 39 HB2 0.00 0.04 0.13 -0.04 2.71 2.83 1xeyB1 ASP 39 HB3 -0.00 0.07 0.18 -0.04 2.70 2.90 1xeyB1 ASP 40 H -0.01 0.11 -0.11 -0.55 8.40 7.84 1xeyB1 ASP 40 HA 0.03 0.12 0.50 -0.75 4.63 4.53 1xeyB1 ASP 40 HB2 -0.02 0.04 0.07 -0.04 2.71 2.75 1xeyB1 ASP 40 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 1xeyB1 VAL 41 H -0.02 0.14 -0.27 -0.55 8.24 7.54 1xeyB1 VAL 41 HA -0.08 0.09 0.48 -0.75 4.13 3.87 1xeyB1 VAL 41 HB -0.03 0.09 0.08 -0.04 2.12 2.21 1xeyB1 VAL 41 HG13 -0.04 0.00 -0.22 -0.04 0.97 0.68 1xeyB1 VAL 41 HG23 -0.07 -0.00 0.02 -0.04 0.95 0.85 1xeyB1 ALA 42 H 0.01 0.36 -0.14 -0.55 8.40 8.07 1xeyB1 ALA 42 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1xeyB1 ALA 42 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1xeyB1 PHE 43 H 0.15 0.48 -0.13 -0.55 8.34 8.28 1xeyB1 PHE 43 HA -0.04 0.04 0.45 -0.75 4.62 4.32 1xeyB1 PHE 43 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.20 1xeyB1 PHE 43 HB3 -0.05 0.08 0.18 -0.04 3.06 3.23 1xeyB1 PHE 43 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.18 1xeyB1 PHE 43 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 1xeyB1 PHE 43 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1xeyB1 GLN 44 H 0.06 0.45 -0.21 -0.55 8.47 8.22 1xeyB1 GLN 44 HA -0.20 -0.00 0.34 -0.75 4.36 3.74 1xeyB1 GLN 44 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 1xeyB1 GLN 44 HB3 -0.11 0.07 0.14 -0.04 2.02 2.07 1xeyB1 GLN 44 HG2 -0.37 -0.03 -0.05 -0.04 2.40 1.90 1xeyB1 GLN 44 HG3 0.06 0.01 -0.14 -0.04 2.39 2.28 1xeyB1 GLN 44 HE21 0.18 0.00 -0.00 -0.04 6.97 7.11 1xeyB1 GLN 44 HE22 0.20 0.01 0.01 -0.04 7.69 7.86 1xeyB1 ILE 45 H -0.08 0.53 -0.11 -0.55 8.25 8.04 1xeyB1 ILE 45 HA -0.03 0.03 0.43 -0.75 4.18 3.87 1xeyB1 ILE 45 HB -0.05 0.10 0.16 -0.04 1.89 2.06 1xeyB1 ILE 45 HG12 0.00 0.01 0.07 -0.04 1.49 1.53 1xeyB1 ILE 45 HG13 -0.03 -0.02 0.08 -0.04 1.21 1.20 1xeyB1 ILE 45 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.73 1xeyB1 ILE 45 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1xeyB1 ILE 46 H -0.16 0.38 -0.19 -0.55 8.25 7.72 1xeyB1 ILE 46 HA -0.13 0.03 0.53 -0.75 4.18 3.86 1xeyB1 ILE 46 HB -0.18 0.10 0.17 -0.04 1.89 1.94 1xeyB1 ILE 46 HG12 -0.08 -0.02 0.03 -0.04 1.49 1.37 1xeyB1 ILE 46 HG13 -0.08 0.01 0.06 -0.04 1.21 1.15 1xeyB1 ILE 46 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1xeyB1 ILE 46 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 1xeyB1 ASN 47 H -0.53 0.67 0.06 -0.55 8.53 8.18 1xeyB1 ASN 47 HA -0.42 -0.01 0.50 -0.75 4.76 4.08 1xeyB1 ASN 47 HB2 -1.12 -0.00 0.12 -0.04 2.88 1.83 1xeyB1 ASN 47 HB3 -0.48 0.10 0.17 -0.04 2.79 2.53 1xeyB1 ASN 47 HD21 -0.07 -0.04 -0.11 -0.04 7.03 6.77 1xeyB1 ASN 47 HD22 -0.15 0.06 -0.18 -0.04 7.74 7.43 1xeyB1 ASP 48 H -0.22 0.51 -0.29 -0.55 8.40 7.85 1xeyB1 ASP 48 HA -0.31 0.00 0.33 -0.75 4.63 3.89 1xeyB1 ASP 48 HB2 -0.03 0.16 0.21 -0.04 2.71 3.01 1xeyB1 ASP 48 HB3 0.07 -0.04 0.02 -0.04 2.70 2.70 1xeyB1 GLU 49 H -0.12 0.53 0.03 -0.55 8.60 8.49 1xeyB1 GLU 49 HA -0.03 0.01 0.52 -0.75 4.29 4.03 1xeyB1 GLU 49 HB2 -0.10 0.11 0.19 -0.04 2.09 2.26 1xeyB1 GLU 49 HB3 -0.06 -0.06 0.05 -0.04 1.99 1.88 1xeyB1 GLU 49 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.32 1xeyB1 GLU 49 HG3 -0.06 0.29 0.14 -0.04 2.34 2.67 1xeyB1 LEU 50 H -0.22 0.44 -0.37 -0.55 8.37 7.67 1xeyB1 LEU 50 HA -0.08 -0.01 0.23 -0.75 4.35 3.74 1xeyB1 LEU 50 HB2 -0.25 0.18 0.12 -0.04 1.64 1.65 1xeyB1 LEU 50 HB3 -0.12 -0.07 0.10 -0.04 1.64 1.51 1xeyB1 LEU 50 HG -0.14 0.20 0.07 -0.04 1.64 1.73 1xeyB1 LEU 50 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 1xeyB1 LEU 50 HD23 -0.07 -0.02 -0.02 -0.04 0.89 0.74 1xeyB1 TYR 51 H -0.25 0.41 -0.38 -0.55 8.29 7.52 1xeyB1 TYR 51 HA -0.02 0.02 0.58 -0.75 4.56 4.38 1xeyB1 TYR 51 HB2 -0.02 0.18 0.13 -0.04 3.06 3.30 1xeyB1 TYR 51 HB3 -0.02 -0.07 0.08 -0.04 2.98 2.93 1xeyB1 TYR 51 HD2 -0.02 0.02 0.07 -0.04 7.15 7.19 1xeyB1 TYR 51 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.73 1xeyB1 LEU 52 H 0.04 0.60 -0.15 -0.55 8.37 8.32 1xeyB1 LEU 52 HA 0.04 0.06 0.41 -0.75 4.35 4.09 1xeyB1 LEU 52 HB2 0.01 0.19 0.16 -0.04 1.64 1.96 1xeyB1 LEU 52 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 1xeyB1 LEU 52 HG 0.01 -0.03 0.06 -0.04 1.64 1.63 1xeyB1 LEU 52 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1xeyB1 LEU 52 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1xeyB1 ASP 53 H 0.01 0.38 -0.39 -0.55 8.40 7.85 1xeyB1 ASP 53 HA 0.00 0.01 0.66 -0.75 4.63 4.55 1xeyB1 ASP 53 HB2 0.00 0.30 0.15 -0.04 2.71 3.12 1xeyB1 ASP 53 HB3 0.00 -0.06 -0.02 -0.04 2.70 2.58 1xeyB1 GLY 54 H 0.04 0.44 -0.21 -0.55 8.43 8.14 1xeyB1 GLY 54 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1xeyB1 GLY 54 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 1xeyB1 ASN 55 H -0.02 0.25 0.15 -0.55 8.53 8.36 1xeyB1 ASN 55 HA 0.03 0.13 0.73 -0.75 4.76 4.89 1xeyB1 ASN 55 HB2 -0.03 0.06 0.09 -0.04 2.88 2.97 1xeyB1 ASN 55 HB3 -0.05 0.05 0.19 -0.04 2.79 2.94 1xeyB1 ASN 55 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1xeyB1 ASN 55 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 1xeyB1 ALA 56 H 0.04 0.22 0.22 -0.55 8.40 8.33 1xeyB1 ALA 56 HA 0.03 0.10 0.34 -0.75 4.34 4.05 1xeyB1 ALA 56 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1xeyB1 ARG 57 H 0.09 0.02 -0.18 -0.55 8.46 7.85 1xeyB1 ARG 57 HA 0.17 0.16 0.44 -0.75 4.34 4.35 1xeyB1 ARG 57 HB2 0.21 -0.04 0.03 -0.04 1.90 2.06 1xeyB1 ARG 57 HB3 0.39 0.07 0.10 -0.04 1.80 2.32 1xeyB1 ARG 57 HG2 0.16 -0.08 0.09 -0.04 1.67 1.80 1xeyB1 ARG 57 HG3 0.15 -0.05 0.06 -0.04 1.67 1.79 1xeyB1 ARG 57 HD2 0.24 0.11 0.00 -0.04 3.22 3.53 1xeyB1 ARG 57 HD3 0.33 -0.04 0.09 -0.04 3.22 3.56 1xeyB1 GLN 58 H 0.04 0.22 -0.35 -0.55 8.47 7.83 1xeyB1 GLN 58 HA 0.09 0.18 0.80 -0.75 4.36 4.68 1xeyB1 GLN 58 HB2 -0.14 0.14 0.08 -0.04 2.15 2.19 1xeyB1 GLN 58 HB3 -0.30 -0.05 0.01 -0.04 2.02 1.64 1xeyB1 GLN 58 HG2 -0.72 0.01 -0.08 -0.04 2.40 1.57 1xeyB1 GLN 58 HG3 -0.08 -0.14 -0.10 -0.04 2.39 2.04 1xeyB1 GLN 58 HE21 -1.04 0.43 0.07 -0.04 6.97 6.39 1xeyB1 GLN 58 HE22 -2.90 -0.08 -0.08 -0.04 7.69 4.59 1xeyB1 ASN 59 H 0.03 0.30 -0.29 -0.55 8.53 8.03 1xeyB1 ASN 59 HA 0.04 -0.04 0.85 -0.75 4.76 4.86 1xeyB1 ASN 59 HB2 0.02 0.04 0.13 -0.04 2.88 3.03 1xeyB1 ASN 59 HB3 0.02 0.20 0.29 -0.04 2.79 3.26 1xeyB1 ASN 59 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 1xeyB1 ASN 59 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 1xeyB1 LEU 60 H 0.02 0.60 0.38 -0.55 8.37 8.83 1xeyB1 LEU 60 HA -0.16 0.25 0.92 -0.75 4.35 4.60 1xeyB1 LEU 60 HB2 -0.09 0.08 0.18 -0.04 1.64 1.77 1xeyB1 LEU 60 HB3 -0.22 -0.10 0.28 -0.04 1.64 1.56 1xeyB1 LEU 60 HG 0.00 0.11 -0.15 -0.04 1.64 1.56 1xeyB1 LEU 60 HD13 -0.39 -0.03 -0.03 -0.04 0.93 0.44 1xeyB1 LEU 60 HD23 -0.73 0.05 -0.12 -0.04 0.89 0.04 1xeyB1 ALA 61 H 0.00 0.00 -0.01 -0.55 8.40 7.84 1xeyB1 ALA 61 HA 0.02 0.19 0.79 -0.75 4.34 4.58 1xeyB1 ALA 61 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 1xeyB1 THR 62 H 0.02 0.09 -0.12 -0.55 8.28 7.72 1xeyB1 THR 62 HA 0.16 -0.02 0.44 -0.75 4.39 4.21 1xeyB1 THR 62 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 1xeyB1 THR 62 HG23 0.00 0.08 -0.06 -0.04 1.22 1.20 1xeyB1 PHE 63 H 0.38 0.01 0.14 -0.55 8.34 8.32 1xeyB1 PHE 63 HA -0.07 0.29 0.76 -0.75 4.62 4.85 1xeyB1 PHE 63 HB2 -0.00 -0.11 0.01 -0.04 3.15 3.01 1xeyB1 PHE 63 HB3 0.00 -0.06 0.06 -0.04 3.06 3.03 1xeyB1 PHE 63 HD2 0.09 -0.08 -0.07 -0.04 7.28 7.18 1xeyB1 PHE 63 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1xeyB1 PHE 63 HZ -0.05 0.26 0.00 -0.04 7.32 7.50 1xeyB1 CYS 64 H 0.06 -0.03 -0.08 -0.55 8.50 7.90 1xeyB1 CYS 64 HA 0.02 0.21 0.66 -0.75 4.58 4.71 1xeyB1 CYS 64 HB2 -0.04 0.02 0.02 -0.04 2.97 2.93 1xeyB1 CYS 64 HB3 -0.09 0.05 0.09 -0.04 2.97 2.99 1xeyB1 GLN 65 H 0.01 0.45 0.31 -0.55 8.47 8.69 1xeyB1 GLN 65 HA 0.02 0.02 0.35 -0.75 4.36 3.99 1xeyB1 GLN 65 HB2 0.01 -0.07 0.18 -0.04 2.15 2.24 1xeyB1 GLN 65 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.96 1xeyB1 GLN 65 HG2 0.03 0.15 0.04 -0.04 2.40 2.58 1xeyB1 GLN 65 HG3 0.04 -0.01 -0.24 -0.04 2.39 2.14 1xeyB1 GLN 65 HE21 -0.06 -0.17 0.01 -0.04 6.97 6.72 1xeyB1 GLN 65 HE22 -0.07 0.63 0.08 -0.04 7.69 8.28 1xeyB1 THR 66 H 0.10 0.21 0.16 -0.55 8.28 8.20 1xeyB1 THR 66 HA 0.06 0.15 0.85 -0.75 4.39 4.70 1xeyB1 THR 66 HB 0.11 -0.14 0.05 -0.04 4.32 4.29 1xeyB1 THR 66 HG23 0.03 0.08 -0.08 -0.04 1.22 1.21 1xeyB1 TRP 67 H 0.20 0.24 -0.02 -0.55 7.97 7.84 1xeyB1 TRP 67 HA 0.06 0.09 0.48 -0.75 4.62 4.50 1xeyB1 TRP 67 HB2 0.06 0.15 -0.12 -0.04 3.23 3.28 1xeyB1 TRP 67 HB3 0.05 -0.02 -0.12 -0.04 3.23 3.09 1xeyB1 TRP 67 HD1 0.05 0.06 0.07 -0.04 7.22 7.36 1xeyB1 TRP 67 HE1 0.02 -0.01 -0.00 -0.04 10.20 10.16 1xeyB1 TRP 67 HE3 0.03 0.03 -0.35 -0.04 7.59 7.26 1xeyB1 TRP 67 HZ2 0.02 -0.01 -0.04 -0.04 7.44 7.37 1xeyB1 TRP 67 HZ3 0.03 -0.00 -0.11 -0.04 7.13 7.01 1xeyB1 TRP 67 HH2 0.03 -0.05 -0.04 -0.04 7.19 7.09 1xeyB1 ASP 68 H -0.84 0.27 0.10 -0.55 8.40 7.39 1xeyB1 ASP 68 HA -0.31 0.20 0.61 -0.75 4.63 4.37 1xeyB1 ASP 68 HB2 -0.55 -0.01 -0.07 -0.04 2.71 2.03 1xeyB1 ASP 68 HB3 -0.29 -0.02 0.04 -0.04 2.70 2.39 1xeyB1 ASP 69 H -0.30 0.16 0.11 -0.55 8.40 7.82 1xeyB1 ASP 69 HA -0.77 0.19 0.43 -0.75 4.63 3.73 1xeyB1 ASP 69 HB2 0.17 0.01 0.17 -0.04 2.71 3.02 1xeyB1 ASP 69 HB3 0.19 0.11 0.10 -0.04 2.70 3.06 1xeyB1 GLU 70 H -0.03 0.20 0.19 -0.55 8.60 8.41 1xeyB1 GLU 70 HA -0.07 0.13 0.40 -0.75 4.29 3.99 1xeyB1 GLU 70 HB2 -0.03 0.07 0.16 -0.04 2.09 2.24 1xeyB1 GLU 70 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1xeyB1 GLU 70 HG2 -0.04 -0.01 -0.12 -0.04 2.34 2.13 1xeyB1 GLU 70 HG3 -0.07 0.01 0.08 -0.04 2.34 2.32 1xeyB1 ASN 71 H -0.08 0.09 -0.13 -0.55 8.53 7.86 1xeyB1 ASN 71 HA -0.16 0.11 0.51 -0.75 4.76 4.47 1xeyB1 ASN 71 HB2 -0.55 -0.00 0.03 -0.04 2.88 2.32 1xeyB1 ASN 71 HB3 -0.68 0.05 0.00 -0.04 2.79 2.12 1xeyB1 ASN 71 HD21 0.10 0.05 0.01 -0.04 7.03 7.15 1xeyB1 ASN 71 HD22 0.25 0.03 0.01 -0.04 7.74 7.99 1xeyB1 VAL 72 H -0.21 0.11 -0.35 -0.55 8.24 7.25 1xeyB1 VAL 72 HA -0.22 0.06 0.49 -0.75 4.13 3.69 1xeyB1 VAL 72 HB -0.21 0.07 0.03 -0.04 2.12 1.98 1xeyB1 VAL 72 HG13 -0.17 0.02 -0.10 -0.04 0.97 0.67 1xeyB1 VAL 72 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1xeyB1 HIS 73 H -0.06 0.45 -0.15 -0.55 8.41 8.10 1xeyB1 HIS 73 HA -0.12 0.04 0.41 -0.75 4.63 4.20 1xeyB1 HIS 73 HB2 -0.14 0.09 0.14 -0.04 3.26 3.31 1xeyB1 HIS 73 HB3 -0.10 -0.01 -0.01 -0.04 3.20 3.04 1xeyB1 HIS 73 HD2 -0.34 0.22 -0.26 -0.04 6.97 6.54 1xeyB1 HIS 73 HE1 -0.12 0.02 -0.02 -0.04 7.75 7.58 1xeyB1 LYS 74 H -0.04 0.44 -0.23 -0.55 8.42 8.03 1xeyB1 LYS 74 HA -0.03 0.03 0.38 -0.75 4.32 3.95 1xeyB1 LYS 74 HB2 -0.09 0.08 0.17 -0.04 1.87 2.00 1xeyB1 LYS 74 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.68 1xeyB1 LYS 74 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 1xeyB1 LYS 74 HG3 -0.04 0.11 0.08 -0.04 1.46 1.58 1xeyB1 LYS 74 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 1xeyB1 LYS 74 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.60 1xeyB1 LYS 74 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1xeyB1 LYS 74 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 1xeyB1 LEU 75 H -0.12 0.63 -0.03 -0.55 8.37 8.30 1xeyB1 LEU 75 HA -0.05 0.02 0.37 -0.75 4.35 3.93 1xeyB1 LEU 75 HB2 -0.13 0.04 0.12 -0.04 1.64 1.63 1xeyB1 LEU 75 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.44 1xeyB1 LEU 75 HG -0.19 0.10 0.06 -0.04 1.64 1.57 1xeyB1 LEU 75 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 1xeyB1 LEU 75 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1xeyB1 MET 76 H -0.09 0.62 -0.22 -0.55 8.47 8.24 1xeyB1 MET 76 HA -0.06 -0.06 0.43 -0.75 4.52 4.07 1xeyB1 MET 76 HB2 -0.12 0.17 0.12 -0.04 2.15 2.29 1xeyB1 MET 76 HB3 -0.08 -0.03 -0.07 -0.04 2.03 1.80 1xeyB1 MET 76 HG2 -0.11 0.05 -0.01 -0.04 2.63 2.52 1xeyB1 MET 76 HG3 -0.15 -0.01 -0.08 -0.04 2.56 2.28 1xeyB1 MET 76 HE3 -0.08 0.03 -0.06 -0.04 2.10 1.95 1xeyB1 ASP 77 H -0.04 0.53 -0.11 -0.55 8.40 8.22 1xeyB1 ASP 77 HA -0.03 0.03 0.54 -0.75 4.63 4.42 1xeyB1 ASP 77 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 1xeyB1 ASP 77 HB3 -0.02 0.07 0.14 -0.04 2.70 2.86 1xeyB1 LEU 78 H -0.03 0.67 -0.04 -0.55 8.37 8.43 1xeyB1 LEU 78 HA -0.01 0.02 0.49 -0.75 4.35 4.10 1xeyB1 LEU 78 HB2 -0.02 0.14 0.18 -0.04 1.64 1.90 1xeyB1 LEU 78 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.49 1xeyB1 LEU 78 HG 0.00 -0.04 0.03 -0.04 1.64 1.58 1xeyB1 LEU 78 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1xeyB1 LEU 78 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1xeyB1 SER 79 H -0.02 0.30 -0.63 -0.55 8.46 7.56 1xeyB1 SER 79 HA -0.02 0.13 0.77 -0.75 4.49 4.62 1xeyB1 SER 79 HB2 -0.03 0.02 0.13 -0.04 3.95 4.04 1xeyB1 SER 79 HB3 -0.02 -0.19 0.10 -0.04 3.93 3.77 1xeyB1 ILE 80 H -0.02 0.41 -0.24 -0.55 8.25 7.84 1xeyB1 ILE 80 HA -0.04 0.00 0.38 -0.75 4.18 3.77 1xeyB1 ILE 80 HB -0.02 0.10 0.22 -0.04 1.89 2.14 1xeyB1 ILE 80 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 1xeyB1 ILE 80 HG13 -0.02 -0.03 0.12 -0.04 1.21 1.23 1xeyB1 ILE 80 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1xeyB1 ILE 80 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 1xeyB1 ASN 81 H -0.03 0.12 -0.42 -0.55 8.53 7.65 1xeyB1 ASN 81 HA -0.03 0.23 0.92 -0.75 4.76 5.12 1xeyB1 ASN 81 HB2 0.02 0.03 -0.00 -0.04 2.88 2.88 1xeyB1 ASN 81 HB3 0.02 -0.01 0.13 -0.04 2.79 2.89 1xeyB1 ASN 81 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1xeyB1 ASN 81 HD22 0.02 0.02 -0.02 -0.04 7.74 7.71 1xeyB1 LYS 82 H -0.11 0.47 -0.13 -0.55 8.42 8.09 1xeyB1 LYS 82 HA -0.78 0.10 0.57 -0.75 4.32 3.46 1xeyB1 LYS 82 HB2 -0.11 0.06 0.23 -0.04 1.87 2.01 1xeyB1 LYS 82 HB3 -0.22 -0.03 -0.01 -0.04 1.79 1.49 1xeyB1 LYS 82 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1xeyB1 LYS 82 HG3 -0.03 0.02 0.01 -0.04 1.46 1.42 1xeyB1 LYS 82 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1xeyB1 LYS 82 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1xeyB1 LYS 82 HE2 0.04 0.19 0.01 -0.04 2.99 3.18 1xeyB1 LYS 82 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 1xeyB1 ASN 83 H -1.41 0.19 0.16 -0.55 8.53 6.92 1xeyB1 ASN 83 HA -0.11 0.22 0.58 -0.75 4.76 4.69 1xeyB1 ASN 83 HB2 -0.10 0.13 0.05 -0.04 2.88 2.93 1xeyB1 ASN 83 HB3 -0.00 -0.04 0.18 -0.04 2.79 2.89 1xeyB1 ASN 83 HD21 0.09 -0.03 0.01 -0.04 7.03 7.06 1xeyB1 ASN 83 HD22 0.10 0.08 0.01 -0.04 7.74 7.88 1xeyB1 TRP 84 H 0.13 0.68 0.24 -0.55 7.97 8.47 1xeyB1 TRP 84 HA -0.10 0.02 0.23 -0.75 4.62 4.02 1xeyB1 TRP 84 HB2 -0.11 0.06 -0.17 -0.04 3.23 2.97 1xeyB1 TRP 84 HB3 -0.12 0.03 -0.03 -0.04 3.23 3.07 1xeyB1 TRP 84 HD1 -0.07 -0.06 0.01 -0.04 7.22 7.06 1xeyB1 TRP 84 HE1 -0.05 -0.04 0.01 -0.04 10.20 10.07 1xeyB1 TRP 84 HE3 -0.14 0.05 -0.31 -0.04 7.59 7.15 1xeyB1 TRP 84 HZ2 -0.02 -0.11 0.06 -0.04 7.44 7.33 1xeyB1 TRP 84 HZ3 -0.10 0.04 -0.12 -0.04 7.13 6.92 1xeyB1 TRP 84 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.16 1xeyB1 ILE 85 H 0.04 0.02 -0.28 -0.55 8.25 7.48 1xeyB1 ILE 85 HA -0.46 0.17 0.39 -0.75 4.18 3.53 1xeyB1 ILE 85 HB -0.13 0.25 -0.14 -0.04 1.89 1.83 1xeyB1 ILE 85 HG12 -1.63 -0.05 -0.08 -0.04 1.49 -0.31 1xeyB1 ILE 85 HG13 -0.62 -0.04 0.03 -0.04 1.21 0.54 1xeyB1 ILE 85 HG23 -0.53 -0.06 -0.29 -0.04 0.93 0.02 1xeyB1 ILE 85 HD13 -0.06 0.04 -0.04 -0.04 0.88 0.77 1xeyB1 ASP 86 H -0.06 0.31 -0.36 -0.55 8.40 7.75 1xeyB1 ASP 86 HA -0.02 0.10 0.52 -0.75 4.63 4.48 1xeyB1 ASP 86 HB2 0.29 0.13 0.19 -0.04 2.71 3.28 1xeyB1 ASP 86 HB3 0.15 -0.14 0.16 -0.04 2.70 2.83 1xeyB1 LYS 87 H -0.11 0.44 0.10 -0.55 8.42 8.30 1xeyB1 LYS 87 HA -0.10 0.10 0.15 -0.75 4.32 3.71 1xeyB1 LYS 87 HB2 -0.02 0.12 0.04 -0.04 1.87 1.97 1xeyB1 LYS 87 HB3 -0.31 -0.02 0.00 -0.04 1.79 1.42 1xeyB1 LYS 87 HG2 -0.26 0.18 0.05 -0.04 1.46 1.39 1xeyB1 LYS 87 HG3 -0.28 0.01 -0.02 -0.04 1.46 1.13 1xeyB1 LYS 87 HD2 -0.53 -0.07 -0.01 -0.04 1.69 1.04 1xeyB1 LYS 87 HD3 -0.53 0.06 -0.13 -0.04 1.68 1.04 1xeyB1 LYS 87 HE2 -0.72 0.02 0.02 -0.04 2.99 2.27 1xeyB1 LYS 87 HE3 -0.56 -0.02 -0.02 -0.04 2.99 2.34 1xeyB1 GLU 88 H 0.05 0.11 -0.07 -0.55 8.60 8.14 1xeyB1 GLU 88 HA 0.07 0.05 0.56 -0.75 4.29 4.22 1xeyB1 GLU 88 HB2 0.04 0.09 0.05 -0.04 2.09 2.24 1xeyB1 GLU 88 HB3 0.01 -0.01 0.00 -0.04 1.99 1.95 1xeyB1 GLU 88 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1xeyB1 GLU 88 HG3 -0.03 0.04 -0.03 -0.04 2.34 2.28 1xeyB1 GLU 89 H 0.01 0.07 -0.36 -0.55 8.60 7.77 1xeyB1 GLU 89 HA -0.16 0.12 0.42 -0.75 4.29 3.92 1xeyB1 GLU 89 HB2 -0.08 0.02 0.10 -0.04 2.09 2.08 1xeyB1 GLU 89 HB3 -0.43 0.01 0.07 -0.04 1.99 1.61 1xeyB1 GLU 89 HG2 -0.08 0.04 -0.01 -0.04 2.34 2.25 1xeyB1 GLU 89 HG3 -0.03 -0.10 -0.05 -0.04 2.34 2.11 1xeyB1 TYR 90 H 0.09 0.51 -0.20 -0.55 8.29 8.14 1xeyB1 TYR 90 HA 0.01 0.16 0.80 -0.75 4.56 4.77 1xeyB1 TYR 90 HB2 -0.03 0.11 0.13 -0.04 3.06 3.23 1xeyB1 TYR 90 HB3 0.00 -0.13 0.12 -0.04 2.98 2.93 1xeyB1 TYR 90 HD2 -0.00 0.09 0.06 -0.04 7.15 7.25 1xeyB1 TYR 90 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 1xeyB1 PRO 91 HA 0.25 0.28 0.36 -0.51 4.44 4.83 1xeyB1 PRO 91 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.22 1xeyB1 PRO 91 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1xeyB1 PRO 91 HG2 0.01 -0.06 0.05 -0.04 2.03 1.99 1xeyB1 PRO 91 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1xeyB1 PRO 91 HD2 -0.01 0.07 0.04 -0.04 3.68 3.74 1xeyB1 PRO 91 HD3 -0.04 0.31 -0.42 -0.04 3.65 3.46 1xeyB1 GLN 92 H 0.07 0.14 -0.11 -0.55 8.47 8.02 1xeyB1 GLN 92 HA 0.07 0.16 0.68 -0.75 4.36 4.51 1xeyB1 GLN 92 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 1xeyB1 GLN 92 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1xeyB1 GLN 92 HG2 0.04 0.04 -0.02 -0.04 2.40 2.42 1xeyB1 GLN 92 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.29 1xeyB1 GLN 92 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 1xeyB1 GLN 92 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1xeyB1 SER 93 H 0.08 0.11 -0.13 -0.55 8.46 7.97 1xeyB1 SER 93 HA 0.03 0.04 0.46 -0.75 4.49 4.27 1xeyB1 SER 93 HB2 0.07 0.19 0.06 -0.04 3.95 4.23 1xeyB1 SER 93 HB3 0.02 0.00 -0.08 -0.04 3.93 3.84 1xeyB1 ALA 94 H -0.00 0.44 -0.20 -0.55 8.40 8.10 1xeyB1 ALA 94 HA -0.24 0.03 0.44 -0.75 4.34 3.81 1xeyB1 ALA 94 HB3 -0.24 0.06 0.07 -0.04 1.41 1.27 1xeyB1 ALA 95 H 0.04 0.37 -0.18 -0.55 8.40 8.08 1xeyB1 ALA 95 HA -0.01 0.04 0.48 -0.75 4.34 4.10 1xeyB1 ALA 95 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1xeyB1 ILE 96 H -0.04 0.61 -0.09 -0.55 8.25 8.18 1xeyB1 ILE 96 HA -0.32 0.02 0.57 -0.75 4.18 3.70 1xeyB1 ILE 96 HB -0.05 0.08 0.15 -0.04 1.89 2.03 1xeyB1 ILE 96 HG12 -0.31 -0.02 0.02 -0.04 1.49 1.13 1xeyB1 ILE 96 HG13 -0.10 0.02 0.03 -0.04 1.21 1.12 1xeyB1 ILE 96 HG23 -0.25 -0.02 -0.14 -0.04 0.93 0.48 1xeyB1 ILE 96 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1xeyB1 ASP 97 H -0.00 0.53 -0.22 -0.55 8.40 8.16 1xeyB1 ASP 97 HA 0.26 -0.05 0.42 -0.75 4.63 4.51 1xeyB1 ASP 97 HB2 0.17 -0.02 0.12 -0.04 2.71 2.95 1xeyB1 ASP 97 HB3 -0.02 0.26 0.22 -0.04 2.70 3.12 1xeyB1 LEU 98 H -0.01 0.46 -0.17 -0.55 8.37 8.10 1xeyB1 LEU 98 HA 0.08 0.02 0.39 -0.75 4.35 4.08 1xeyB1 LEU 98 HB2 -0.02 0.12 0.14 -0.04 1.64 1.85 1xeyB1 LEU 98 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 1xeyB1 LEU 98 HG -0.11 0.17 0.10 -0.04 1.64 1.75 1xeyB1 LEU 98 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 1xeyB1 LEU 98 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1xeyB1 ARG 99 H -0.04 0.48 -0.13 -0.55 8.46 8.21 1xeyB1 ARG 99 HA 0.01 0.05 0.60 -0.75 4.34 4.25 1xeyB1 ARG 99 HB2 -0.25 0.12 0.13 -0.04 1.90 1.85 1xeyB1 ARG 99 HB3 0.04 -0.05 0.03 -0.04 1.80 1.78 1xeyB1 ARG 99 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.65 1xeyB1 ARG 99 HG3 -0.09 0.33 0.13 -0.04 1.67 2.00 1xeyB1 ARG 99 HD2 -0.38 -0.03 0.01 -0.04 3.22 2.78 1xeyB1 ARG 99 HD3 0.06 -0.02 0.00 -0.04 3.22 3.22 1xeyB1 CYS 100 H 0.02 0.51 -0.17 -0.55 8.50 8.31 1xeyB1 CYS 100 HA 0.13 -0.01 0.39 -0.75 4.58 4.34 1xeyB1 CYS 100 HB2 0.27 0.22 0.17 -0.04 2.97 3.59 1xeyB1 CYS 100 HB3 -0.45 -0.08 -0.04 -0.04 2.97 2.35 1xeyB1 VAL 101 H 0.06 0.46 -0.22 -0.55 8.24 7.99 1xeyB1 VAL 101 HA -0.10 -0.04 0.27 -0.75 4.13 3.51 1xeyB1 VAL 101 HB 0.09 0.20 0.09 -0.04 2.12 2.46 1xeyB1 VAL 101 HG13 0.15 0.00 -0.30 -0.04 0.97 0.78 1xeyB1 VAL 101 HG23 0.36 0.07 -0.12 -0.04 0.95 1.21 1xeyB1 ASN 102 H -0.02 0.44 -0.22 -0.55 8.53 8.18 1xeyB1 ASN 102 HA -0.04 -0.05 0.26 -0.75 4.76 4.17 1xeyB1 ASN 102 HB2 -0.01 0.15 0.23 -0.04 2.88 3.22 1xeyB1 ASN 102 HB3 -0.03 -0.03 0.02 -0.04 2.79 2.72 1xeyB1 ASN 102 HD21 0.01 0.12 0.14 -0.04 7.03 7.26 1xeyB1 ASN 102 HD22 0.01 -0.05 0.09 -0.04 7.74 7.75 1xeyB1 MET 103 H -0.07 0.54 -0.13 -0.55 8.47 8.26 1xeyB1 MET 103 HA -0.16 0.01 0.32 -0.75 4.52 3.94 1xeyB1 MET 103 HB2 -0.04 0.08 0.10 -0.04 2.15 2.25 1xeyB1 MET 103 HB3 -0.30 -0.05 -0.02 -0.04 2.03 1.62 1xeyB1 MET 103 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.54 1xeyB1 MET 103 HG3 0.06 0.21 0.05 -0.04 2.56 2.84 1xeyB1 MET 103 HE3 0.20 -0.01 -0.04 -0.04 2.10 2.21 1xeyB1 VAL 104 H -0.37 0.61 -0.16 -0.55 8.24 7.77 1xeyB1 VAL 104 HA -0.72 0.03 0.48 -0.75 4.13 3.17 1xeyB1 VAL 104 HB -0.63 0.10 0.02 -0.04 2.12 1.58 1xeyB1 VAL 104 HG13 -1.44 -0.02 -0.22 -0.04 0.97 -0.76 1xeyB1 VAL 104 HG23 -0.89 0.02 -0.07 -0.04 0.95 -0.03 1xeyB1 ALA 105 H -0.26 0.58 -0.15 -0.55 8.40 8.03 1xeyB1 ALA 105 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 1xeyB1 ALA 105 HB3 -0.05 0.05 0.05 -0.04 1.41 1.41 1xeyB1 ASP 106 H -0.18 0.59 -0.12 -0.55 8.40 8.14 1xeyB1 ASP 106 HA -0.11 0.06 0.43 -0.75 4.63 4.25 1xeyB1 ASP 106 HB2 -0.10 0.02 0.07 -0.04 2.71 2.65 1xeyB1 ASP 106 HB3 -0.17 0.09 0.13 -0.04 2.70 2.70 1xeyB1 LEU 107 H -0.35 0.42 -0.22 -0.55 8.37 7.67 1xeyB1 LEU 107 HA -0.28 0.02 0.48 -0.75 4.35 3.81 1xeyB1 LEU 107 HB2 -0.40 0.05 0.15 -0.04 1.64 1.40 1xeyB1 LEU 107 HB3 -0.65 0.11 0.11 -0.04 1.64 1.17 1xeyB1 LEU 107 HG -0.18 -0.00 -0.02 -0.04 1.64 1.40 1xeyB1 LEU 107 HD13 -0.42 -0.02 -0.01 -0.04 0.93 0.44 1xeyB1 LEU 107 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.57 1xeyB1 TRP 108 H -0.15 0.38 -0.41 -0.55 7.97 7.24 1xeyB1 TRP 108 HA -0.34 0.13 0.68 -0.75 4.62 4.33 1xeyB1 TRP 108 HB2 -0.02 0.09 0.04 -0.04 3.23 3.30 1xeyB1 TRP 108 HB3 -0.48 -0.17 0.13 -0.04 3.23 2.67 1xeyB1 TRP 108 HD1 -0.07 0.11 -0.33 -0.04 7.22 6.88 1xeyB1 TRP 108 HE1 -0.22 0.47 0.04 -0.04 10.20 10.45 1xeyB1 TRP 108 HE3 -0.00 0.03 -0.13 -0.04 7.59 7.44 1xeyB1 TRP 108 HZ2 -0.49 -0.07 -0.22 -0.04 7.44 6.62 1xeyB1 TRP 108 HZ3 0.03 0.05 -0.28 -0.04 7.13 6.89 1xeyB1 TRP 108 HH2 0.08 -0.12 -0.35 -0.04 7.19 6.75 1xeyB1 HIS 109 H -0.20 0.38 -0.53 -0.55 8.41 7.51 1xeyB1 HIS 109 HA -0.01 0.09 0.26 -0.75 4.63 4.22 1xeyB1 HIS 109 HB2 -0.10 -0.05 -0.10 -0.04 3.26 2.97 1xeyB1 HIS 109 HB3 -0.04 -0.02 0.11 -0.04 3.20 3.20 1xeyB1 HIS 109 HD2 -0.04 -0.02 0.00 -0.04 6.97 6.87 1xeyB1 HIS 109 HE1 -0.06 0.04 0.02 -0.04 7.75 7.71 1xeyB1 ALA 110 H 0.11 0.50 -0.11 -0.55 8.40 8.36 1xeyB1 ALA 110 HA -0.17 0.09 0.50 -0.75 4.34 4.00 1xeyB1 ALA 110 HB3 -0.17 -0.02 -0.02 -0.04 1.41 1.16 1xeyB1 PRO 111 HA -0.03 -0.02 0.42 -0.51 4.44 4.30 1xeyB1 PRO 111 HB2 -0.06 -0.02 0.00 -0.04 2.28 2.17 1xeyB1 PRO 111 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 1xeyB1 PRO 111 HG2 -0.09 0.04 0.10 -0.04 2.03 2.03 1xeyB1 PRO 111 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 1xeyB1 PRO 111 HD2 -0.34 0.15 0.30 -0.04 3.68 3.76 1xeyB1 PRO 111 HD3 -0.11 0.22 0.22 -0.04 3.65 3.95 1xeyB1 ALA 112 H -0.02 0.04 0.12 -0.55 8.40 8.00 1xeyB1 ALA 112 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1xeyB1 ALA 112 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1xeyB1 PRO 113 HA -0.02 0.07 0.29 -0.51 4.44 4.27 1xeyB1 PRO 113 HB2 -0.00 -0.10 -0.29 -0.04 2.28 1.85 1xeyB1 PRO 113 HB3 -0.01 0.08 -0.11 -0.04 2.02 1.94 1xeyB1 PRO 113 HG2 -0.01 -0.08 -0.12 -0.04 2.03 1.78 1xeyB1 PRO 113 HG3 -0.01 -0.00 -0.19 -0.04 2.03 1.78 1xeyB1 PRO 113 HD2 -0.02 0.06 0.11 -0.04 3.68 3.79 1xeyB1 PRO 113 HD3 -0.03 0.24 0.10 -0.04 3.65 3.93 1xeyB1 LYS 114 H -0.01 0.10 0.14 -0.55 8.42 8.10 1xeyB1 LYS 114 HA -0.00 0.15 0.33 -0.75 4.32 4.04 1xeyB1 LYS 114 HB2 -0.00 -0.08 0.20 -0.04 1.87 1.94 1xeyB1 LYS 114 HB3 -0.00 0.04 0.04 -0.04 1.79 1.82 1xeyB1 LYS 114 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 1xeyB1 LYS 114 HG3 -0.01 0.04 0.09 -0.04 1.46 1.55 1xeyB1 LYS 114 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1xeyB1 LYS 114 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 1xeyB1 LYS 114 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1xeyB1 LYS 114 HE3 -0.01 -0.03 0.10 -0.04 2.99 3.01 1xeyB1 ASN 115 H 0.00 0.07 0.01 -0.55 8.53 8.07 1xeyB1 ASN 115 HA 0.00 0.18 0.56 -0.75 4.76 4.76 1xeyB1 ASN 115 HB2 0.01 0.04 0.17 -0.04 2.88 3.07 1xeyB1 ASN 115 HB3 0.00 0.00 0.09 -0.04 2.79 2.84 1xeyB1 ASN 115 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1xeyB1 ASN 115 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1xeyB1 GLY 116 H 0.00 0.33 -0.76 -0.55 8.43 7.45 1xeyB1 GLY 116 HA2 0.00 0.08 0.20 -0.51 4.01 3.79 1xeyB1 GLY 116 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1xeyB1 GLN 117 H 0.01 0.02 -0.45 -0.55 8.47 7.50 1xeyB1 GLN 117 HA 0.02 0.16 0.78 -0.75 4.36 4.56 1xeyB1 GLN 117 HB2 0.02 0.05 -0.08 -0.04 2.15 2.10 1xeyB1 GLN 117 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1xeyB1 GLN 117 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.31 1xeyB1 GLN 117 HG3 0.04 0.28 -0.22 -0.04 2.39 2.45 1xeyB1 GLN 117 HE21 0.04 0.28 0.14 -0.04 6.97 7.39 1xeyB1 GLN 117 HE22 0.06 0.14 0.01 -0.04 7.69 7.86 1xeyB1 ALA 118 H 0.01 0.11 -0.01 -0.55 8.40 7.97 1xeyB1 ALA 118 HA 0.02 0.06 0.42 -0.75 4.34 4.08 1xeyB1 ALA 118 HB3 0.01 0.02 -0.06 -0.04 1.41 1.35 1xeyB1 VAL 119 H 0.07 0.22 0.10 -0.55 8.24 8.09 1xeyB1 VAL 119 HA 0.14 0.16 0.78 -0.75 4.13 4.46 1xeyB1 VAL 119 HB 0.19 0.08 0.01 -0.04 2.12 2.36 1xeyB1 VAL 119 HG13 0.12 0.01 -0.18 -0.04 0.97 0.88 1xeyB1 VAL 119 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 1xeyB1 GLY 120 H 0.29 0.33 0.22 -0.55 8.43 8.72 1xeyB1 GLY 120 HA2 0.79 0.02 0.50 -0.51 4.01 4.81 1xeyB1 GLY 120 HA3 0.38 0.08 0.40 -0.51 4.01 4.36 1xeyB1 THR 121 H 0.43 0.55 0.36 -0.55 8.28 9.08 1xeyB1 THR 121 HA 0.40 0.08 0.70 -0.75 4.39 4.82 1xeyB1 THR 121 HB 0.38 0.06 -0.21 -0.04 4.32 4.52 1xeyB1 THR 121 HG23 0.31 0.04 -0.07 -0.04 1.22 1.47 1xeyB1 ASN 122 H 0.39 0.14 0.17 -0.55 8.53 8.69 1xeyB1 ASN 122 HA -0.73 0.18 0.90 -0.75 4.76 4.36 1xeyB1 ASN 122 HB2 -0.26 0.01 0.15 -0.04 2.88 2.73 1xeyB1 ASN 122 HB3 0.02 -0.01 0.12 -0.04 2.79 2.87 1xeyB1 ASN 122 HD21 -0.87 -0.08 0.11 -0.04 7.03 6.15 1xeyB1 ASN 122 HD22 -2.37 0.02 0.13 -0.04 7.74 5.47 1xeyB1 THR 123 H -0.60 0.71 0.25 -0.55 8.28 8.08 1xeyB1 THR 123 HA -0.48 0.22 0.52 -0.75 4.39 3.91 1xeyB1 THR 123 HB -0.21 -0.19 0.12 -0.04 4.32 3.99 1xeyB1 THR 123 HG23 -0.11 0.07 -0.37 -0.04 1.22 0.77 1xeyB1 ILE 124 H -0.26 0.13 0.11 -0.55 8.25 7.68 1xeyB1 ILE 124 HA -0.25 0.33 0.39 -0.75 4.18 3.90 1xeyB1 ILE 124 HB -0.14 -0.09 0.12 -0.04 1.89 1.73 1xeyB1 ILE 124 HG12 -0.27 0.01 -0.03 -0.04 1.49 1.16 1xeyB1 ILE 124 HG13 -0.13 0.02 0.02 -0.04 1.21 1.08 1xeyB1 ILE 124 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1xeyB1 ILE 124 HD13 -0.15 0.05 0.06 -0.04 0.88 0.80 1xeyB1 GLY 125 H -0.18 0.19 -0.19 -0.55 8.43 7.71 1xeyB1 GLY 125 HA2 -0.22 0.17 0.24 -0.51 4.01 3.68 1xeyB1 GLY 125 HA3 0.04 0.08 0.13 -0.51 4.01 3.75 1xeyB1 SER 126 H -0.03 0.23 0.09 -0.55 8.46 8.20 1xeyB1 SER 126 HA -0.02 0.17 0.36 -0.75 4.49 4.25 1xeyB1 SER 126 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1xeyB1 SER 126 HB3 0.00 0.04 -0.09 -0.04 3.93 3.84 1xeyB1 SER 127 H -0.05 0.06 -0.32 -0.55 8.46 7.60 1xeyB1 SER 127 HA -0.19 0.08 0.24 -0.75 4.49 3.86 1xeyB1 SER 127 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 1xeyB1 SER 127 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 1xeyB1 GLU 128 H -0.08 0.04 -0.15 -0.55 8.60 7.87 1xeyB1 GLU 128 HA -0.06 0.13 0.39 -0.75 4.29 3.99 1xeyB1 GLU 128 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 1xeyB1 GLU 128 HB3 -0.12 -0.11 0.10 -0.04 1.99 1.82 1xeyB1 GLU 128 HG2 -0.13 0.13 -0.18 -0.04 2.34 2.11 1xeyB1 GLU 128 HG3 -0.07 0.05 0.07 -0.04 2.34 2.34 1xeyB1 ALA 129 H -0.11 0.24 -0.41 -0.55 8.40 7.57 1xeyB1 ALA 129 HA -0.09 0.09 0.25 -0.75 4.34 3.84 1xeyB1 ALA 129 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1xeyB1 CYS 130 H -0.21 0.85 -0.03 -0.55 8.50 8.56 1xeyB1 CYS 130 HA -0.38 0.03 0.49 -0.75 4.58 3.96 1xeyB1 CYS 130 HB2 -0.66 0.10 0.08 -0.04 2.97 2.45 1xeyB1 CYS 130 HB3 -1.86 -0.01 -0.13 -0.04 2.97 0.92 1xeyB1 MET 131 H -0.31 0.49 -0.15 -0.55 8.47 7.95 1xeyB1 MET 131 HA -0.44 0.06 0.53 -0.75 4.52 3.92 1xeyB1 MET 131 HB2 -0.10 0.04 0.01 -0.04 2.15 2.05 1xeyB1 MET 131 HB3 -0.27 0.04 0.02 -0.04 2.03 1.78 1xeyB1 MET 131 HG2 -0.11 0.32 0.02 -0.04 2.63 2.82 1xeyB1 MET 131 HG3 0.17 0.00 -0.09 -0.04 2.56 2.60 1xeyB1 MET 131 HE3 0.07 -0.04 -0.09 -0.04 2.10 2.01 1xeyB1 LEU 132 H -0.21 0.45 -0.19 -0.55 8.37 7.87 1xeyB1 LEU 132 HA -0.19 0.07 0.45 -0.75 4.35 3.93 1xeyB1 LEU 132 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1xeyB1 LEU 132 HB3 -0.20 0.02 -0.09 -0.04 1.64 1.34 1xeyB1 LEU 132 HG -0.24 0.14 -0.05 -0.04 1.64 1.45 1xeyB1 LEU 132 HD13 -0.15 -0.02 -0.12 -0.04 0.93 0.60 1xeyB1 LEU 132 HD23 -1.00 -0.04 -0.20 -0.04 0.89 -0.38 1xeyB1 GLY 133 H -0.10 0.55 -0.04 -0.55 8.43 8.29 1xeyB1 GLY 133 HA2 0.35 0.08 0.42 -0.51 4.01 4.35 1xeyB1 GLY 133 HA3 -0.25 0.01 0.22 -0.51 4.01 3.48 1xeyB1 GLY 134 H -0.33 0.38 -0.45 -0.55 8.43 7.48 1xeyB1 GLY 134 HA2 -0.20 0.02 0.28 -0.51 4.01 3.61 1xeyB1 GLY 134 HA3 -1.05 0.06 0.21 -0.51 4.01 2.72 1xeyB1 MET 135 H -0.10 0.61 -0.05 -0.55 8.47 8.39 1xeyB1 MET 135 HA 0.31 0.05 0.53 -0.75 4.52 4.66 1xeyB1 MET 135 HB2 0.09 0.06 0.17 -0.04 2.15 2.43 1xeyB1 MET 135 HB3 -0.03 -0.02 -0.02 -0.04 2.03 1.93 1xeyB1 MET 135 HG2 -0.24 0.01 0.03 -0.04 2.63 2.38 1xeyB1 MET 135 HG3 -0.85 0.04 0.04 -0.04 2.56 1.75 1xeyB1 MET 135 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 1xeyB1 ALA 136 H 0.31 0.55 -0.24 -0.55 8.40 8.48 1xeyB1 ALA 136 HA 0.18 -0.03 0.36 -0.75 4.34 4.09 1xeyB1 ALA 136 HB3 0.38 0.04 0.13 -0.04 1.41 1.92 1xeyB1 MET 137 H 0.26 0.46 -0.20 -0.55 8.47 8.43 1xeyB1 MET 137 HA 0.25 0.03 0.51 -0.75 4.52 4.56 1xeyB1 MET 137 HB2 0.15 0.08 0.11 -0.04 2.15 2.45 1xeyB1 MET 137 HB3 0.14 0.05 -0.12 -0.04 2.03 2.06 1xeyB1 MET 137 HG2 0.18 -0.00 -0.01 -0.04 2.63 2.75 1xeyB1 MET 137 HG3 0.17 0.13 -0.01 -0.04 2.56 2.81 1xeyB1 MET 137 HE3 -0.08 -0.02 -0.21 -0.04 2.10 1.75 1xeyB1 LYS 138 H 0.35 0.54 -0.08 -0.55 8.42 8.67 1xeyB1 LYS 138 HA 0.27 0.02 0.46 -0.75 4.32 4.31 1xeyB1 LYS 138 HB2 0.36 0.03 0.12 -0.04 1.87 2.33 1xeyB1 LYS 138 HB3 0.51 0.04 0.16 -0.04 1.79 2.45 1xeyB1 LYS 138 HG2 0.10 -0.05 -0.07 -0.04 1.46 1.41 1xeyB1 LYS 138 HG3 0.13 -0.01 0.06 -0.04 1.46 1.60 1xeyB1 LYS 138 HD2 0.19 0.02 -0.03 -0.04 1.69 1.82 1xeyB1 LYS 138 HD3 0.31 -0.07 -0.00 -0.04 1.68 1.88 1xeyB1 LYS 138 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.85 1xeyB1 LYS 138 HE3 0.09 0.07 0.01 -0.04 2.99 3.13 1xeyB1 TRP 139 H 0.68 0.60 -0.14 -0.55 7.97 8.56 1xeyB1 TRP 139 HA 0.16 0.01 0.49 -0.75 4.62 4.53 1xeyB1 TRP 139 HB2 0.10 0.18 0.13 -0.04 3.23 3.60 1xeyB1 TRP 139 HB3 0.06 -0.06 -0.03 -0.04 3.23 3.16 1xeyB1 TRP 139 HD1 0.03 -0.07 -0.04 -0.04 7.22 7.10 1xeyB1 TRP 139 HE1 0.06 -0.01 -0.06 -0.04 10.20 10.14 1xeyB1 TRP 139 HE3 0.16 0.23 0.07 -0.04 7.59 8.00 1xeyB1 TRP 139 HZ2 0.15 -0.01 -0.04 -0.04 7.44 7.49 1xeyB1 TRP 139 HZ3 0.22 -0.01 0.01 -0.04 7.13 7.31 1xeyB1 TRP 139 HH2 0.28 -0.01 -0.02 -0.04 7.19 7.40 1xeyB1 ARG 140 H 0.34 0.70 0.05 -0.55 8.46 8.99 1xeyB1 ARG 140 HA 0.17 -0.05 0.49 -0.75 4.34 4.20 1xeyB1 ARG 140 HB2 0.24 0.12 0.23 -0.04 1.90 2.45 1xeyB1 ARG 140 HB3 0.17 -0.06 0.07 -0.04 1.80 1.95 1xeyB1 ARG 140 HG2 0.14 -0.11 0.05 -0.04 1.67 1.72 1xeyB1 ARG 140 HG3 0.20 0.24 0.12 -0.04 1.67 2.19 1xeyB1 ARG 140 HD2 0.14 -0.07 0.04 -0.04 3.22 3.28 1xeyB1 ARG 140 HD3 0.16 0.16 0.08 -0.04 3.22 3.59 1xeyB1 TRP 141 H 0.40 0.56 -0.19 -0.55 7.97 8.19 1xeyB1 TRP 141 HA 0.06 0.02 0.43 -0.75 4.62 4.37 1xeyB1 TRP 141 HB2 0.08 0.07 0.16 -0.04 3.23 3.50 1xeyB1 TRP 141 HB3 0.08 0.11 0.22 -0.04 3.23 3.60 1xeyB1 TRP 141 HD1 0.05 0.06 -0.10 -0.04 7.22 7.19 1xeyB1 TRP 141 HE1 0.04 0.31 0.01 -0.04 10.20 10.52 1xeyB1 TRP 141 HE3 0.00 0.14 0.05 -0.04 7.59 7.75 1xeyB1 TRP 141 HZ2 0.02 -0.04 -0.05 -0.04 7.44 7.33 1xeyB1 TRP 141 HZ3 -0.02 0.13 0.05 -0.04 7.13 7.26 1xeyB1 TRP 141 HH2 0.00 -0.21 -0.22 -0.04 7.19 6.72 1xeyB1 ARG 142 H 0.27 0.59 0.00 -0.55 8.46 8.77 1xeyB1 ARG 142 HA -0.51 0.01 0.40 -0.75 4.34 3.48 1xeyB1 ARG 142 HB2 -0.09 0.13 0.27 -0.04 1.90 2.17 1xeyB1 ARG 142 HB3 -0.17 -0.08 -0.05 -0.04 1.80 1.46 1xeyB1 ARG 142 HG2 -0.13 -0.07 0.08 -0.04 1.67 1.51 1xeyB1 ARG 142 HG3 0.13 0.10 0.11 -0.04 1.67 1.97 1xeyB1 ARG 142 HD2 -0.72 -0.01 -0.02 -0.04 3.22 2.43 1xeyB1 ARG 142 HD3 -0.41 -0.07 0.00 -0.04 3.22 2.70 1xeyB1 LYS 143 H -0.01 0.55 -0.16 -0.55 8.42 8.25 1xeyB1 LYS 143 HA -0.06 -0.03 0.48 -0.75 4.32 3.94 1xeyB1 LYS 143 HB2 0.04 0.20 0.18 -0.04 1.87 2.26 1xeyB1 LYS 143 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 1xeyB1 LYS 143 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 1xeyB1 LYS 143 HG3 0.09 0.16 0.07 -0.04 1.46 1.74 1xeyB1 LYS 143 HD2 0.06 0.04 0.02 -0.04 1.69 1.77 1xeyB1 LYS 143 HD3 0.04 -0.05 0.02 -0.04 1.68 1.66 1xeyB1 LYS 143 HE2 0.12 -0.04 0.00 -0.04 2.99 3.04 1xeyB1 LYS 143 HE3 0.17 0.05 -0.04 -0.04 2.99 3.14 1xeyB1 ARG 144 H -0.07 0.51 -0.13 -0.55 8.46 8.21 1xeyB1 ARG 144 HA -0.06 -0.02 0.47 -0.75 4.34 3.98 1xeyB1 ARG 144 HB2 -0.07 0.16 0.24 -0.04 1.90 2.19 1xeyB1 ARG 144 HB3 -0.07 -0.03 0.00 -0.04 1.80 1.66 1xeyB1 ARG 144 HG2 0.00 -0.08 0.07 -0.04 1.67 1.62 1xeyB1 ARG 144 HG3 0.03 0.08 0.08 -0.04 1.67 1.82 1xeyB1 ARG 144 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 1xeyB1 ARG 144 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 1xeyB1 MET 145 H -0.43 0.59 -0.09 -0.55 8.47 8.00 1xeyB1 MET 145 HA -0.26 0.03 0.48 -0.75 4.52 4.01 1xeyB1 MET 145 HB2 -0.78 0.06 0.06 -0.04 2.15 1.45 1xeyB1 MET 145 HB3 -0.46 0.00 -0.13 -0.04 2.03 1.39 1xeyB1 MET 145 HG2 -1.36 0.15 0.02 -0.04 2.63 1.40 1xeyB1 MET 145 HG3 -1.75 -0.04 -0.05 -0.04 2.56 0.68 1xeyB1 MET 145 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.00 1xeyB1 GLU 146 H -0.21 0.53 -0.13 -0.55 8.60 8.25 1xeyB1 GLU 146 HA -0.12 0.06 0.64 -0.75 4.29 4.11 1xeyB1 GLU 146 HB2 -0.10 0.10 0.23 -0.04 2.09 2.27 1xeyB1 GLU 146 HB3 -0.07 -0.08 0.05 -0.04 1.99 1.84 1xeyB1 GLU 146 HG2 -0.09 -0.07 0.05 -0.04 2.34 2.19 1xeyB1 GLU 146 HG3 -0.16 0.07 0.04 -0.04 2.34 2.24 1xeyB1 ALA 147 H -0.08 0.62 -0.01 -0.55 8.40 8.38 1xeyB1 ALA 147 HA -0.04 -0.04 0.42 -0.75 4.34 3.93 1xeyB1 ALA 147 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1xeyB1 ALA 148 H -0.09 0.20 -0.79 -0.55 8.40 7.18 1xeyB1 ALA 148 HA -0.04 0.12 0.76 -0.75 4.34 4.42 1xeyB1 ALA 148 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 1xeyB1 GLY 149 H -0.07 0.47 -0.15 -0.55 8.43 8.14 1xeyB1 GLY 149 HA2 -0.05 0.00 0.36 -0.51 4.01 3.81 1xeyB1 GLY 149 HA3 -0.04 -0.06 0.40 -0.51 4.01 3.81 1xeyB1 LYS 150 H -0.09 0.45 -0.11 -0.55 8.42 8.12 1xeyB1 LYS 150 HA -0.04 0.09 0.75 -0.75 4.32 4.37 1xeyB1 LYS 150 HB2 -0.13 0.01 0.03 -0.04 1.87 1.74 1xeyB1 LYS 150 HB3 -0.04 0.01 0.07 -0.04 1.79 1.78 1xeyB1 LYS 150 HG2 -0.05 0.11 -0.17 -0.04 1.46 1.32 1xeyB1 LYS 150 HG3 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1xeyB1 LYS 150 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1xeyB1 LYS 150 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.66 1xeyB1 LYS 150 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1xeyB1 LYS 150 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1xeyB1 PRO 151 HA -0.04 0.09 0.57 -0.51 4.44 4.55 1xeyB1 PRO 151 HB2 0.04 -0.08 -0.00 -0.04 2.28 2.20 1xeyB1 PRO 151 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1xeyB1 PRO 151 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 1xeyB1 PRO 151 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 1xeyB1 PRO 151 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1xeyB1 PRO 151 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 1xeyB1 THR 152 H -0.02 0.11 0.11 -0.55 8.28 7.94 1xeyB1 THR 152 HA -0.02 0.26 0.82 -0.75 4.39 4.69 1xeyB1 THR 152 HB -0.07 0.02 0.19 -0.04 4.32 4.43 1xeyB1 THR 152 HG23 -0.39 0.04 -0.12 -0.04 1.22 0.72 1xeyB1 ASP 153 H 0.12 0.08 -0.12 -0.55 8.40 7.93 1xeyB1 ASP 153 HA 0.11 0.23 0.59 -0.75 4.63 4.81 1xeyB1 ASP 153 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 1xeyB1 ASP 153 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 1xeyB1 LYS 154 H 0.24 0.04 -0.26 -0.55 8.42 7.89 1xeyB1 LYS 154 HA 0.05 0.28 0.89 -0.75 4.32 4.78 1xeyB1 LYS 154 HB2 0.11 -0.04 0.07 -0.04 1.87 1.97 1xeyB1 LYS 154 HB3 0.04 0.00 0.10 -0.04 1.79 1.90 1xeyB1 LYS 154 HG2 0.06 -0.07 -0.53 -0.04 1.46 0.89 1xeyB1 LYS 154 HG3 0.06 -0.04 -0.09 -0.04 1.46 1.35 1xeyB1 LYS 154 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 1xeyB1 LYS 154 HD3 0.03 0.09 0.01 -0.04 1.68 1.77 1xeyB1 LYS 154 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.85 1xeyB1 LYS 154 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.90 1xeyB1 PRO 155 HA -0.79 0.21 0.59 -0.51 4.44 3.95 1xeyB1 PRO 155 HB2 -0.37 -0.05 -0.01 -0.04 2.28 1.81 1xeyB1 PRO 155 HB3 -1.02 0.03 0.12 -0.04 2.02 1.11 1xeyB1 PRO 155 HG2 -0.07 0.11 0.18 -0.04 2.03 2.22 1xeyB1 PRO 155 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1xeyB1 PRO 155 HD2 0.04 0.24 -0.14 -0.04 3.68 3.77 1xeyB1 PRO 155 HD3 0.18 0.19 -0.16 -0.04 3.65 3.81 1xeyB1 ASN 156 H -0.37 0.65 0.36 -0.55 8.53 8.62 1xeyB1 ASN 156 HA -0.10 0.20 0.72 -0.75 4.76 4.82 1xeyB1 ASN 156 HB2 -0.07 0.01 0.08 -0.04 2.88 2.86 1xeyB1 ASN 156 HB3 -0.07 0.02 -0.04 -0.04 2.79 2.67 1xeyB1 ASN 156 HD21 -0.01 -0.16 -0.20 -0.04 7.03 6.62 1xeyB1 ASN 156 HD22 -0.04 0.10 -0.14 -0.04 7.74 7.62 1xeyB1 LEU 157 H -0.06 0.54 0.28 -0.55 8.37 8.59 1xeyB1 LEU 157 HA -0.09 0.14 0.91 -0.75 4.35 4.56 1xeyB1 LEU 157 HB2 0.07 0.05 -0.21 -0.04 1.64 1.51 1xeyB1 LEU 157 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1xeyB1 LEU 157 HG 0.10 0.00 -0.16 -0.04 1.64 1.54 1xeyB1 LEU 157 HD13 -0.27 0.00 -0.38 -0.04 0.93 0.24 1xeyB1 LEU 157 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.60 1xeyB1 VAL 158 H -0.10 0.50 0.29 -0.55 8.24 8.38 1xeyB1 VAL 158 HA -0.08 0.30 0.98 -0.75 4.13 4.57 1xeyB1 VAL 158 HB -0.09 -0.03 0.09 -0.04 2.12 2.05 1xeyB1 VAL 158 HG13 -0.08 0.02 -0.08 -0.04 0.97 0.78 1xeyB1 VAL 158 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 1xeyB1 CYS 159 H -0.08 0.62 0.35 -0.55 8.50 8.84 1xeyB1 CYS 159 HA -0.13 0.07 0.72 -0.75 4.58 4.48 1xeyB1 CYS 159 HB2 -0.23 -0.06 0.13 -0.04 2.97 2.78 1xeyB1 CYS 159 HB3 -0.29 0.06 -0.32 -0.04 2.97 2.38 1xeyB1 GLY 160 H -0.06 0.19 0.16 -0.55 8.43 8.18 1xeyB1 GLY 160 HA2 0.01 0.24 0.77 -0.51 4.01 4.52 1xeyB1 GLY 160 HA3 0.04 -0.06 0.44 -0.51 4.01 3.92 1xeyB1 PRO 161 HA 0.10 0.15 0.52 -0.51 4.44 4.70 1xeyB1 PRO 161 HB2 0.21 -0.05 0.18 -0.04 2.28 2.58 1xeyB1 PRO 161 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1xeyB1 PRO 161 HG2 0.18 -0.07 0.19 -0.04 2.03 2.28 1xeyB1 PRO 161 HG3 0.15 0.26 0.12 -0.04 2.03 2.51 1xeyB1 PRO 161 HD2 0.11 -0.01 0.23 -0.04 3.68 3.97 1xeyB1 PRO 161 HD3 0.08 0.16 0.12 -0.04 3.65 3.97 1xeyB1 VAL 162 H 0.17 0.47 0.09 -0.55 8.24 8.41 1xeyB1 VAL 162 HA 0.18 -0.01 0.36 -0.75 4.13 3.90 1xeyB1 VAL 162 HB 0.46 -0.06 0.03 -0.04 2.12 2.51 1xeyB1 VAL 162 HG13 -0.18 0.03 -0.07 -0.04 0.97 0.71 1xeyB1 VAL 162 HG23 0.33 0.03 -0.14 -0.04 0.95 1.14 1xeyB1 GLN 163 H 0.22 0.06 0.16 -0.55 8.47 8.37 1xeyB1 GLN 163 HA 0.03 0.17 0.59 -0.75 4.36 4.39 1xeyB1 GLN 163 HB2 0.01 0.05 0.17 -0.04 2.15 2.33 1xeyB1 GLN 163 HB3 0.07 -0.09 0.04 -0.04 2.02 2.00 1xeyB1 GLN 163 HG2 -0.14 0.08 0.13 -0.04 2.40 2.43 1xeyB1 GLN 163 HG3 -0.16 0.06 0.05 -0.04 2.39 2.29 1xeyB1 GLN 163 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.87 1xeyB1 GLN 163 HE22 -0.13 0.12 0.02 -0.04 7.69 7.66 1xeyB1 ILE 164 H -0.01 0.20 0.14 -0.55 8.25 8.03 1xeyB1 ILE 164 HA -0.03 0.14 0.20 -0.75 4.18 3.73 1xeyB1 ILE 164 HB -0.05 0.07 0.12 -0.04 1.89 2.00 1xeyB1 ILE 164 HG12 -0.04 0.08 -0.01 -0.04 1.49 1.48 1xeyB1 ILE 164 HG13 -0.02 -0.06 -0.02 -0.04 1.21 1.07 1xeyB1 ILE 164 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.80 1xeyB1 ILE 164 HD13 -0.18 0.02 0.02 -0.04 0.88 0.70 1xeyB1 CYS 165 H -0.02 0.03 -0.43 -0.55 8.50 7.54 1xeyB1 CYS 165 HA -0.04 0.10 0.32 -0.75 4.58 4.21 1xeyB1 CYS 165 HB2 -0.21 0.06 0.02 -0.04 2.97 2.79 1xeyB1 CYS 165 HB3 -0.12 -0.04 0.02 -0.04 2.97 2.79 1xeyB1 TRP 166 H 0.21 0.38 -0.25 -0.55 7.97 7.77 1xeyB1 TRP 166 HA 0.14 0.09 0.45 -0.75 4.62 4.54 1xeyB1 TRP 166 HB2 0.14 0.09 -0.02 -0.04 3.23 3.40 1xeyB1 TRP 166 HB3 0.08 0.08 -0.07 -0.04 3.23 3.27 1xeyB1 TRP 166 HD1 0.05 -0.06 0.00 -0.04 7.22 7.17 1xeyB1 TRP 166 HE1 0.01 -0.08 -0.05 -0.04 10.20 10.05 1xeyB1 TRP 166 HE3 -0.08 0.01 -0.07 -0.04 7.59 7.40 1xeyB1 TRP 166 HZ2 -0.06 -0.05 -0.11 -0.04 7.44 7.18 1xeyB1 TRP 166 HZ3 -0.78 0.06 -0.11 -0.04 7.13 6.26 1xeyB1 TRP 166 HH2 -0.62 0.05 -0.11 -0.04 7.19 6.46 1xeyB1 HIS 167 H 0.47 0.19 -0.22 -0.55 8.41 8.30 1xeyB1 HIS 167 HA 0.12 0.11 0.59 -0.75 4.63 4.70 1xeyB1 HIS 167 HB2 0.05 0.11 0.10 -0.04 3.26 3.48 1xeyB1 HIS 167 HB3 0.03 0.03 -0.00 -0.04 3.20 3.21 1xeyB1 HIS 167 HD2 0.18 -0.07 -0.15 -0.04 6.97 6.88 1xeyB1 HIS 167 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 1xeyB1 LYS 168 H 0.08 0.35 -0.20 -0.55 8.42 8.10 1xeyB1 LYS 168 HA -0.39 0.07 0.50 -0.75 4.32 3.75 1xeyB1 LYS 168 HB2 -0.04 0.09 0.08 -0.04 1.87 1.96 1xeyB1 LYS 168 HB3 -0.40 -0.01 0.01 -0.04 1.79 1.35 1xeyB1 LYS 168 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 1xeyB1 LYS 168 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.27 1xeyB1 LYS 168 HD2 0.06 -0.05 -0.05 -0.04 1.69 1.61 1xeyB1 LYS 168 HD3 0.04 0.05 -0.03 -0.04 1.68 1.69 1xeyB1 LYS 168 HE2 0.01 0.05 -0.06 -0.04 2.99 2.94 1xeyB1 LYS 168 HE3 -0.00 -0.10 -0.12 -0.04 2.99 2.73 1xeyB1 PHE 169 H 0.20 0.47 -0.13 -0.55 8.34 8.33 1xeyB1 PHE 169 HA 0.46 0.00 0.30 -0.75 4.62 4.63 1xeyB1 PHE 169 HB2 -0.09 -0.07 -0.01 -0.04 3.15 2.95 1xeyB1 PHE 169 HB3 0.19 0.06 0.09 -0.04 3.06 3.36 1xeyB1 PHE 169 HD2 -0.04 -0.02 -0.11 -0.04 7.28 7.07 1xeyB1 PHE 169 HE2 -0.28 0.04 -0.19 -0.04 7.38 6.90 1xeyB1 PHE 169 HZ 0.04 0.18 -0.30 -0.04 7.32 7.20 1xeyB1 ALA 170 H 0.23 0.38 -0.29 -0.55 8.40 8.18 1xeyB1 ALA 170 HA -0.07 0.02 0.30 -0.75 4.34 3.83 1xeyB1 ALA 170 HB3 0.07 0.07 0.06 -0.04 1.41 1.56 1xeyB1 ARG 171 H -0.06 0.42 -0.17 -0.55 8.46 8.10 1xeyB1 ARG 171 HA -0.01 0.05 0.54 -0.75 4.34 4.16 1xeyB1 ARG 171 HB2 -0.06 0.03 0.13 -0.04 1.90 1.95 1xeyB1 ARG 171 HB3 -0.30 0.02 0.14 -0.04 1.80 1.62 1xeyB1 ARG 171 HG2 0.03 -0.06 -0.02 -0.04 1.67 1.58 1xeyB1 ARG 171 HG3 0.09 0.02 -0.12 -0.04 1.67 1.62 1xeyB1 ARG 171 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1xeyB1 ARG 171 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 1xeyB1 TYR 172 H -0.15 0.57 -0.09 -0.55 8.29 8.07 1xeyB1 TYR 172 HA -0.22 0.05 0.39 -0.75 4.56 4.02 1xeyB1 TYR 172 HB2 -0.26 0.03 0.04 -0.04 3.06 2.82 1xeyB1 TYR 172 HB3 -0.74 -0.04 0.02 -0.04 2.98 2.18 1xeyB1 TYR 172 HD2 -0.04 -0.01 -0.14 -0.04 7.15 6.92 1xeyB1 TYR 172 HE2 -0.00 -0.05 -0.05 -0.04 6.85 6.71 1xeyB1 TRP 173 H 0.09 0.52 -0.17 -0.55 7.97 7.86 1xeyB1 TRP 173 HA -0.00 0.18 0.89 -0.75 4.62 4.94 1xeyB1 TRP 173 HB2 -0.76 0.09 0.01 -0.04 3.23 2.52 1xeyB1 TRP 173 HB3 -0.14 0.00 0.09 -0.04 3.23 3.13 1xeyB1 TRP 173 HD1 0.28 0.03 0.01 -0.04 7.22 7.50 1xeyB1 TRP 173 HE1 0.26 -0.02 -0.03 -0.04 10.20 10.37 1xeyB1 TRP 173 HE3 -0.14 0.23 0.05 -0.04 7.59 7.68 1xeyB1 TRP 173 HZ2 0.14 -0.01 -0.07 -0.04 7.44 7.47 1xeyB1 TRP 173 HZ3 0.27 -0.09 -0.08 -0.04 7.13 7.19 1xeyB1 TRP 173 HH2 0.15 -0.10 -0.07 -0.04 7.19 7.13 1xeyB1 ASP 174 H 0.00 0.24 -0.35 -0.55 8.40 7.74 1xeyB1 ASP 174 HA 0.00 0.04 0.31 -0.75 4.63 4.23 1xeyB1 ASP 174 HB2 0.04 0.10 -0.07 -0.04 2.71 2.74 1xeyB1 ASP 174 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 1xeyB1 VAL 175 H -0.03 0.46 0.03 -0.55 8.24 8.16 1xeyB1 VAL 175 HA -0.04 0.26 0.71 -0.75 4.13 4.32 1xeyB1 VAL 175 HB -0.02 -0.15 -0.09 -0.04 2.12 1.81 1xeyB1 VAL 175 HG13 0.04 -0.00 -0.40 -0.04 0.97 0.57 1xeyB1 VAL 175 HG23 0.02 0.04 -0.26 -0.04 0.95 0.71 1xeyB1 GLU 176 H -0.04 0.70 0.22 -0.55 8.60 8.93 1xeyB1 GLU 176 HA -0.02 0.02 0.59 -0.75 4.29 4.13 1xeyB1 GLU 176 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 1xeyB1 GLU 176 HB3 -0.04 0.13 0.14 -0.04 1.99 2.19 1xeyB1 GLU 176 HG2 -0.03 -0.06 -0.50 -0.04 2.34 1.71 1xeyB1 GLU 176 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.19 1xeyB1 LEU 177 H -0.03 0.14 0.17 -0.55 8.37 8.10 1xeyB1 LEU 177 HA -0.03 0.14 0.77 -0.75 4.35 4.48 1xeyB1 LEU 177 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 1xeyB1 LEU 177 HB3 -0.11 -0.03 0.14 -0.04 1.64 1.60 1xeyB1 LEU 177 HG -0.11 -0.00 -0.22 -0.04 1.64 1.26 1xeyB1 LEU 177 HD13 0.02 0.02 -0.14 -0.04 0.93 0.80 1xeyB1 LEU 177 HD23 -0.50 -0.03 -0.11 -0.04 0.89 0.22 1xeyB1 ARG 178 H -0.06 0.77 0.29 -0.55 8.46 8.91 1xeyB1 ARG 178 HA -0.04 0.17 0.89 -0.75 4.34 4.60 1xeyB1 ARG 178 HB2 -0.06 0.05 0.07 -0.04 1.90 1.92 1xeyB1 ARG 178 HB3 -0.05 -0.03 0.12 -0.04 1.80 1.80 1xeyB1 ARG 178 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.58 1xeyB1 ARG 178 HG3 -0.04 -0.03 -0.27 -0.04 1.67 1.28 1xeyB1 ARG 178 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.02 1xeyB1 ARG 178 HD3 -0.03 0.10 0.03 -0.04 3.22 3.28 1xeyB1 GLU 179 H -0.05 0.21 -0.12 -0.55 8.60 8.10 1xeyB1 GLU 179 HA -0.04 0.17 0.61 -0.75 4.29 4.27 1xeyB1 GLU 179 HB2 -0.04 -0.06 -0.06 -0.04 2.09 1.89 1xeyB1 GLU 179 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1xeyB1 GLU 179 HG2 0.02 -0.07 -0.57 -0.04 2.34 1.69 1xeyB1 GLU 179 HG3 0.03 0.23 -0.23 -0.04 2.34 2.32 1xeyB1 ILE 180 H -0.03 0.74 0.39 -0.55 8.25 8.80 1xeyB1 ILE 180 HA -0.03 0.14 0.58 -0.75 4.18 4.11 1xeyB1 ILE 180 HB -0.02 -0.14 0.15 -0.04 1.89 1.84 1xeyB1 ILE 180 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 1xeyB1 ILE 180 HG13 -0.04 -0.12 -0.20 -0.04 1.21 0.81 1xeyB1 ILE 180 HG23 -0.05 0.00 -0.11 -0.04 0.93 0.74 1xeyB1 ILE 180 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.63 1xeyB1 PRO 181 HA -0.02 -0.04 0.30 -0.51 4.44 4.17 1xeyB1 PRO 181 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 1xeyB1 PRO 181 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 1xeyB1 PRO 181 HG2 -0.03 0.01 0.03 -0.04 2.03 2.01 1xeyB1 PRO 181 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1xeyB1 PRO 181 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 1xeyB1 PRO 181 HD3 -0.02 0.37 0.29 -0.04 3.65 4.25 1xeyB1 MET 182 H -0.03 0.01 0.05 -0.55 8.47 7.95 1xeyB1 MET 182 HA -0.05 0.21 0.70 -0.75 4.52 4.62 1xeyB1 MET 182 HB2 -0.04 0.01 -0.08 -0.04 2.15 2.00 1xeyB1 MET 182 HB3 -0.01 0.04 -0.02 -0.04 2.03 1.99 1xeyB1 MET 182 HG2 0.03 0.09 -0.10 -0.04 2.63 2.61 1xeyB1 MET 182 HG3 -0.03 -0.06 -0.01 -0.04 2.56 2.43 1xeyB1 MET 182 HE3 0.12 0.05 0.04 -0.04 2.10 2.27 1xeyB1 ARG 183 H -0.06 0.51 0.14 -0.55 8.46 8.50 1xeyB1 ARG 183 HA -0.03 0.09 0.24 -0.75 4.34 3.89 1xeyB1 ARG 183 HB2 -0.03 0.06 0.10 -0.04 1.90 1.98 1xeyB1 ARG 183 HB3 -0.04 0.01 -0.13 -0.04 1.80 1.59 1xeyB1 ARG 183 HG2 -0.08 0.03 -0.01 -0.04 1.67 1.57 1xeyB1 ARG 183 HG3 -0.05 0.14 -0.23 -0.04 1.67 1.49 1xeyB1 ARG 183 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1xeyB1 ARG 183 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1xeyB1 PRO 184 HA -0.00 -0.01 0.41 -0.51 4.44 4.33 1xeyB1 PRO 184 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 1xeyB1 PRO 184 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1xeyB1 PRO 184 HG2 -0.01 0.07 0.10 -0.04 2.03 2.14 1xeyB1 PRO 184 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1xeyB1 PRO 184 HD2 -0.02 0.12 0.17 -0.04 3.68 3.90 1xeyB1 PRO 184 HD3 -0.02 0.27 0.03 -0.04 3.65 3.89 1xeyB1 GLY 185 H 0.01 0.11 0.15 -0.55 8.43 8.16 1xeyB1 GLY 185 HA2 0.03 0.01 0.38 -0.51 4.01 3.91 1xeyB1 GLY 185 HA3 -0.00 0.18 0.60 -0.51 4.01 4.29 1xeyB1 GLN 186 H -0.06 0.51 -0.51 -0.55 8.47 7.87 1xeyB1 GLN 186 HA -0.11 0.01 0.34 -0.75 4.36 3.85 1xeyB1 GLN 186 HB2 -0.78 -0.02 0.10 -0.04 2.15 1.41 1xeyB1 GLN 186 HB3 -0.25 0.15 0.17 -0.04 2.02 2.05 1xeyB1 GLN 186 HG2 -0.12 0.04 -0.17 -0.04 2.40 2.10 1xeyB1 GLN 186 HG3 -0.21 -0.01 0.12 -0.04 2.39 2.26 1xeyB1 GLN 186 HE21 -0.11 -0.07 0.01 -0.04 6.97 6.77 1xeyB1 GLN 186 HE22 -0.30 0.04 0.03 -0.04 7.69 7.42 1xeyB1 LEU 187 H 0.11 0.19 -0.00 -0.55 8.37 8.12 1xeyB1 LEU 187 HA 0.01 0.05 0.53 -0.75 4.35 4.18 1xeyB1 LEU 187 HB2 0.18 0.04 0.11 -0.04 1.64 1.93 1xeyB1 LEU 187 HB3 0.10 -0.03 0.16 -0.04 1.64 1.83 1xeyB1 LEU 187 HG 0.06 -0.06 -0.02 -0.04 1.64 1.58 1xeyB1 LEU 187 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 1xeyB1 LEU 187 HD23 0.01 0.02 -0.17 -0.04 0.89 0.72 1xeyB1 PHE 188 H -0.35 0.49 -0.52 -0.55 8.34 7.41 1xeyB1 PHE 188 HA 0.03 0.05 0.61 -0.75 4.62 4.56 1xeyB1 PHE 188 HB2 0.04 -0.05 0.08 -0.04 3.15 3.18 1xeyB1 PHE 188 HB3 0.04 0.10 -0.20 -0.04 3.06 2.96 1xeyB1 PHE 188 HD2 0.05 0.06 -0.39 -0.04 7.28 6.96 1xeyB1 PHE 188 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 1xeyB1 PHE 188 HZ 0.06 0.04 -0.01 -0.04 7.32 7.37 1xeyB1 MET 189 H 0.21 0.06 0.14 -0.55 8.47 8.33 1xeyB1 MET 189 HA -0.01 0.13 0.58 -0.75 4.52 4.46 1xeyB1 MET 189 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 1xeyB1 MET 189 HB3 0.09 -0.07 0.13 -0.04 2.03 2.14 1xeyB1 MET 189 HG2 0.03 0.02 -0.37 -0.04 2.63 2.27 1xeyB1 MET 189 HG3 -0.01 0.06 -0.11 -0.04 2.56 2.46 1xeyB1 MET 189 HE3 -0.01 -0.03 -0.16 -0.04 2.10 1.86 1xeyB1 ASP 190 H -0.06 0.17 0.19 -0.55 8.40 8.15 1xeyB1 ASP 190 HA 0.22 0.22 0.73 -0.75 4.63 5.05 1xeyB1 ASP 190 HB2 0.05 0.02 0.11 -0.04 2.71 2.85 1xeyB1 ASP 190 HB3 -0.13 0.10 0.05 -0.04 2.70 2.68 1xeyB1 PRO 191 HA 0.02 0.09 0.28 -0.51 4.44 4.31 1xeyB1 PRO 191 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 1xeyB1 PRO 191 HB3 0.03 0.12 0.08 -0.04 2.02 2.20 1xeyB1 PRO 191 HG2 0.07 0.07 0.04 -0.04 2.03 2.17 1xeyB1 PRO 191 HG3 0.08 0.03 -0.14 -0.04 2.03 1.96 1xeyB1 PRO 191 HD2 0.09 0.10 0.17 -0.04 3.68 4.00 1xeyB1 PRO 191 HD3 0.16 0.17 0.20 -0.04 3.65 4.15 1xeyB1 LYS 192 H 0.01 0.10 -0.17 -0.55 8.42 7.81 1xeyB1 LYS 192 HA -0.01 0.14 0.45 -0.75 4.32 4.14 1xeyB1 LYS 192 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1xeyB1 LYS 192 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1xeyB1 LYS 192 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.21 1xeyB1 LYS 192 HG3 -0.00 0.03 0.01 -0.04 1.46 1.45 1xeyB1 LYS 192 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1xeyB1 LYS 192 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1xeyB1 LYS 192 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1xeyB1 LYS 192 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1xeyB1 ARG 193 H -0.03 0.06 -0.11 -0.55 8.46 7.83 1xeyB1 ARG 193 HA -0.04 0.10 0.37 -0.75 4.34 4.02 1xeyB1 ARG 193 HB2 -0.05 -0.06 0.11 -0.04 1.90 1.86 1xeyB1 ARG 193 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 1xeyB1 ARG 193 HG2 -0.04 0.04 0.02 -0.04 1.67 1.65 1xeyB1 ARG 193 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.55 1xeyB1 ARG 193 HD2 -0.05 0.04 0.01 -0.04 3.22 3.18 1xeyB1 ARG 193 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 1xeyB1 MET 194 H -0.04 0.38 -0.30 -0.55 8.47 7.96 1xeyB1 MET 194 HA -0.07 0.04 0.36 -0.75 4.52 4.10 1xeyB1 MET 194 HB2 -0.03 -0.07 -0.10 -0.04 2.15 1.91 1xeyB1 MET 194 HB3 -0.04 0.05 0.01 -0.04 2.03 2.01 1xeyB1 MET 194 HG2 -0.12 0.07 -0.46 -0.04 2.63 2.08 1xeyB1 MET 194 HG3 -0.08 -0.05 -0.15 -0.04 2.56 2.25 1xeyB1 MET 194 HE3 -0.06 0.07 -0.04 -0.04 2.10 2.03 1xeyB1 ILE 195 H -0.09 0.51 -0.08 -0.55 8.25 8.04 1xeyB1 ILE 195 HA -0.37 0.01 0.37 -0.75 4.18 3.43 1xeyB1 ILE 195 HB -0.08 0.09 0.19 -0.04 1.89 2.04 1xeyB1 ILE 195 HG12 -0.09 0.09 0.08 -0.04 1.49 1.53 1xeyB1 ILE 195 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.09 1xeyB1 ILE 195 HG23 -0.14 -0.00 -0.14 -0.04 0.93 0.61 1xeyB1 ILE 195 HD13 -0.34 -0.02 -0.13 -0.04 0.88 0.34 1xeyB1 GLU 196 H -0.07 0.41 -0.23 -0.55 8.60 8.16 1xeyB1 GLU 196 HA -0.03 0.05 0.42 -0.75 4.29 3.97 1xeyB1 GLU 196 HB2 -0.04 0.05 0.09 -0.04 2.09 2.15 1xeyB1 GLU 196 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1xeyB1 GLU 196 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1xeyB1 GLU 196 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1xeyB1 ALA 197 H -0.09 0.38 -0.47 -0.55 8.40 7.67 1xeyB1 ALA 197 HA -0.04 0.14 0.78 -0.75 4.34 4.47 1xeyB1 ALA 197 HB3 -0.06 -0.03 0.05 -0.04 1.41 1.34 1xeyB1 CYS 198 H -0.17 0.37 -0.22 -0.55 8.50 7.93 1xeyB1 CYS 198 HA -0.07 -0.01 0.54 -0.75 4.58 4.28 1xeyB1 CYS 198 HB2 -0.62 0.13 0.15 -0.04 2.97 2.58 1xeyB1 CYS 198 HB3 -0.28 -0.00 -0.05 -0.04 2.97 2.60 1xeyB1 ASP 199 H 0.05 0.14 0.20 -0.55 8.40 8.24 1xeyB1 ASP 199 HA 0.23 0.18 0.39 -0.75 4.63 4.67 1xeyB1 ASP 199 HB2 0.11 -0.09 0.19 -0.04 2.71 2.87 1xeyB1 ASP 199 HB3 0.09 0.21 -0.05 -0.04 2.70 2.91 1xeyB1 GLU 200 H 0.13 0.19 0.12 -0.55 8.60 8.50 1xeyB1 GLU 200 HA 0.20 0.16 0.40 -0.75 4.29 4.29 1xeyB1 GLU 200 HB2 0.12 0.07 0.12 -0.04 2.09 2.37 1xeyB1 GLU 200 HB3 0.09 0.01 0.08 -0.04 1.99 2.14 1xeyB1 GLU 200 HG2 0.11 -0.08 0.06 -0.04 2.34 2.38 1xeyB1 GLU 200 HG3 0.15 0.05 -0.19 -0.04 2.34 2.32 1xeyB1 ASN 201 H 0.15 -0.03 -0.46 -0.55 8.53 7.65 1xeyB1 ASN 201 HA 0.62 0.24 0.67 -0.75 4.76 5.54 1xeyB1 ASN 201 HB2 0.08 -0.06 0.01 -0.04 2.88 2.87 1xeyB1 ASN 201 HB3 0.04 0.20 0.15 -0.04 2.79 3.14 1xeyB1 ASN 201 HD21 0.12 -0.02 -0.04 -0.04 7.03 7.05 1xeyB1 ASN 201 HD22 0.09 -0.00 -0.02 -0.04 7.74 7.77 1xeyB1 THR 202 H 0.09 0.35 -0.30 -0.55 8.28 7.87 1xeyB1 THR 202 HA -0.17 0.08 0.49 -0.75 4.39 4.04 1xeyB1 THR 202 HB 0.05 0.15 0.15 -0.04 4.32 4.62 1xeyB1 THR 202 HG23 -0.06 -0.06 -0.14 -0.04 1.22 0.92 1xeyB1 ILE 203 H -0.31 0.73 0.45 -0.55 8.25 8.57 1xeyB1 ILE 203 HA -0.23 0.11 0.35 -0.75 4.18 3.65 1xeyB1 ILE 203 HB -0.02 0.01 -0.09 -0.04 1.89 1.74 1xeyB1 ILE 203 HG12 -0.11 0.19 0.10 -0.04 1.49 1.63 1xeyB1 ILE 203 HG13 -0.01 -0.06 -0.30 -0.04 1.21 0.80 1xeyB1 ILE 203 HG23 -0.92 0.03 0.09 -0.04 0.93 0.09 1xeyB1 ILE 203 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 1xeyB1 GLY 204 H -0.07 0.11 -0.09 -0.55 8.43 7.83 1xeyB1 GLY 204 HA2 0.02 0.11 0.41 -0.51 4.01 4.03 1xeyB1 GLY 204 HA3 0.01 0.06 0.39 -0.51 4.01 3.95 1xeyB1 VAL 205 H -0.03 0.65 0.37 -0.55 8.24 8.68 1xeyB1 VAL 205 HA -0.11 0.29 1.03 -0.75 4.13 4.58 1xeyB1 VAL 205 HB -0.05 0.04 0.01 -0.04 2.12 2.08 1xeyB1 VAL 205 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1xeyB1 VAL 205 HG23 -0.07 -0.00 -0.17 -0.04 0.95 0.66 1xeyB1 VAL 206 H -0.19 0.51 0.24 -0.55 8.24 8.25 1xeyB1 VAL 206 HA -0.17 0.45 1.08 -0.75 4.13 4.74 1xeyB1 VAL 206 HB -0.66 -0.05 0.12 -0.04 2.12 1.49 1xeyB1 VAL 206 HG13 -0.82 -0.02 -0.10 -0.04 0.97 -0.01 1xeyB1 VAL 206 HG23 -0.72 0.01 -0.22 -0.04 0.95 -0.02 1xeyB1 PRO 207 HA -0.03 -0.01 0.69 -0.51 4.44 4.58 1xeyB1 PRO 207 HB2 -0.01 0.04 -0.12 -0.04 2.28 2.15 1xeyB1 PRO 207 HB3 0.01 0.03 -0.08 -0.04 2.02 1.95 1xeyB1 PRO 207 HG2 -0.03 0.07 -0.02 -0.04 2.03 2.00 1xeyB1 PRO 207 HG3 -0.02 0.04 -0.09 -0.04 2.03 1.91 1xeyB1 PRO 207 HD2 -0.08 0.16 0.21 -0.04 3.68 3.93 1xeyB1 PRO 207 HD3 -0.07 0.27 -0.15 -0.04 3.65 3.66 1xeyB1 THR 208 H 0.02 0.13 0.15 -0.55 8.28 8.03 1xeyB1 THR 208 HA 0.05 0.20 0.87 -0.75 4.39 4.76 1xeyB1 THR 208 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 1xeyB1 THR 208 HG23 0.06 -0.03 -0.21 -0.04 1.22 1.00 1xeyB1 PHE 209 H 0.09 0.61 0.09 -0.55 8.34 8.58 1xeyB1 PHE 209 HA -0.17 0.13 0.62 -0.75 4.62 4.45 1xeyB1 PHE 209 HB2 -0.25 0.08 -0.03 -0.04 3.15 2.91 1xeyB1 PHE 209 HB3 -0.38 -0.12 0.15 -0.04 3.06 2.66 1xeyB1 PHE 209 HD2 -0.81 0.03 -0.06 -0.04 7.28 6.40 1xeyB1 PHE 209 HE2 -1.29 0.05 -0.12 -0.04 7.38 5.98 1xeyB1 PHE 209 HZ -1.22 0.07 -0.09 -0.04 7.32 6.04 1xeyB1 GLY 210 H -0.05 0.35 0.10 -0.55 8.43 8.28 1xeyB1 GLY 210 HA2 -0.14 0.14 0.11 -0.51 4.01 3.61 1xeyB1 GLY 210 HA3 -0.05 -0.03 0.68 -0.51 4.01 4.10 1xeyB1 VAL 211 H -0.04 0.72 0.17 -0.55 8.24 8.55 1xeyB1 VAL 211 HA 0.03 0.02 0.52 -0.75 4.13 3.95 1xeyB1 VAL 211 HB 0.06 -0.09 0.20 -0.04 2.12 2.26 1xeyB1 VAL 211 HG13 0.22 0.01 0.03 -0.04 0.97 1.18 1xeyB1 VAL 211 HG23 0.07 0.05 0.14 -0.04 0.95 1.17 1xeyB1 THR 212 H -0.15 0.13 0.18 -0.55 8.28 7.88 1xeyB1 THR 212 HA 0.05 0.14 0.25 -0.75 4.39 4.07 1xeyB1 THR 212 HB -0.48 0.11 -0.01 -0.04 4.32 3.89 1xeyB1 THR 212 HG23 -0.43 -0.02 0.06 -0.04 1.22 0.78 1xeyB1 TYR 213 H -0.31 0.04 -0.11 -0.55 8.29 7.36 1xeyB1 TYR 213 HA 0.17 0.14 0.25 -0.75 4.56 4.36 1xeyB1 TYR 213 HB2 0.12 -0.02 0.03 -0.04 3.06 3.15 1xeyB1 TYR 213 HB3 0.25 0.08 -0.00 -0.04 2.98 3.27 1xeyB1 TYR 213 HD2 0.01 0.06 0.00 -0.04 7.15 7.19 1xeyB1 TYR 213 HE2 -0.02 0.11 -0.18 -0.04 6.85 6.72 1xeyB1 THR 214 H 0.18 -0.08 -0.30 -0.55 8.28 7.53 1xeyB1 THR 214 HA 0.13 0.26 0.66 -0.75 4.39 4.68 1xeyB1 THR 214 HB 0.08 0.06 -0.06 -0.04 4.32 4.36 1xeyB1 THR 214 HG23 0.16 0.00 -0.11 -0.04 1.22 1.23 1xeyB1 GLY 215 H 0.08 0.33 -0.04 -0.55 8.43 8.27 1xeyB1 GLY 215 HA2 0.02 0.05 0.22 -0.51 4.01 3.78 1xeyB1 GLY 215 HA3 -0.03 0.19 0.64 -0.51 4.01 4.31 1xeyB1 ASN 216 H -0.02 -0.02 -0.12 -0.55 8.53 7.83 1xeyB1 ASN 216 HA -0.28 0.22 0.75 -0.75 4.76 4.69 1xeyB1 ASN 216 HB2 -0.03 -0.11 0.02 -0.04 2.88 2.73 1xeyB1 ASN 216 HB3 -0.12 0.17 0.08 -0.04 2.79 2.88 1xeyB1 ASN 216 HD21 0.04 0.53 -0.05 -0.04 7.03 7.51 1xeyB1 ASN 216 HD22 0.05 -0.13 -0.06 -0.04 7.74 7.56 1xeyB1 TYR 217 H -0.44 0.72 0.40 -0.55 8.29 8.42 1xeyB1 TYR 217 HA -0.49 -0.17 0.67 -0.75 4.56 3.82 1xeyB1 TYR 217 HB2 -1.03 0.13 0.04 -0.04 3.06 2.16 1xeyB1 TYR 217 HB3 -0.87 0.02 -0.20 -0.04 2.98 1.88 1xeyB1 TYR 217 HD2 -0.63 -0.03 -0.38 -0.04 7.15 6.08 1xeyB1 TYR 217 HE2 -0.49 0.08 -0.13 -0.04 6.85 6.27 1xeyB1 GLU 218 H -0.06 0.38 0.35 -0.55 8.60 8.72 1xeyB1 GLU 218 HA -0.18 0.16 0.80 -0.75 4.29 4.32 1xeyB1 GLU 218 HB2 0.03 -0.08 0.10 -0.04 2.09 2.10 1xeyB1 GLU 218 HB3 0.05 0.08 -0.03 -0.04 1.99 2.06 1xeyB1 GLU 218 HG2 0.11 0.06 0.15 -0.04 2.34 2.62 1xeyB1 GLU 218 HG3 0.05 0.07 0.19 -0.04 2.34 2.62 1xeyB1 PHE 219 H 0.03 0.19 -0.01 -0.55 8.34 8.00 1xeyB1 PHE 219 HA 0.11 0.17 0.48 -0.75 4.62 4.63 1xeyB1 PHE 219 HB2 -0.01 -0.02 0.16 -0.04 3.15 3.25 1xeyB1 PHE 219 HB3 0.03 -0.03 0.05 -0.04 3.06 3.06 1xeyB1 PHE 219 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.22 1xeyB1 PHE 219 HE2 0.04 0.04 0.03 -0.04 7.38 7.45 1xeyB1 PHE 219 HZ 0.09 0.18 0.17 -0.04 7.32 7.71 1xeyB1 PRO 220 HA 0.06 0.04 0.47 -0.51 4.44 4.50 1xeyB1 PRO 220 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.27 1xeyB1 PRO 220 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1xeyB1 PRO 220 HG2 -0.10 0.13 0.21 -0.04 2.03 2.23 1xeyB1 PRO 220 HG3 -0.09 0.01 0.08 -0.04 2.03 1.99 1xeyB1 PRO 220 HD2 0.08 0.11 0.21 -0.04 3.68 4.03 1xeyB1 PRO 220 HD3 0.02 0.28 0.32 -0.04 3.65 4.23 1xeyB1 GLN 221 H 0.10 0.16 -0.14 -0.55 8.47 8.03 1xeyB1 GLN 221 HA 0.02 0.08 0.40 -0.75 4.36 4.10 1xeyB1 GLN 221 HB2 -0.02 0.23 0.16 -0.04 2.15 2.48 1xeyB1 GLN 221 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 1xeyB1 GLN 221 HG2 -0.01 -0.02 -0.16 -0.04 2.40 2.17 1xeyB1 GLN 221 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 1xeyB1 GLN 221 HE21 -0.05 0.03 0.04 -0.04 6.97 6.95 1xeyB1 GLN 221 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1xeyB1 PRO 222 HA 0.05 0.08 0.52 -0.51 4.44 4.58 1xeyB1 PRO 222 HB2 0.08 0.03 -0.07 -0.04 2.28 2.28 1xeyB1 PRO 222 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1xeyB1 PRO 222 HG2 0.12 0.12 0.06 -0.04 2.03 2.29 1xeyB1 PRO 222 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 1xeyB1 PRO 222 HD2 0.12 0.04 -0.12 -0.04 3.68 3.69 1xeyB1 PRO 222 HD3 0.02 0.13 0.07 -0.04 3.65 3.84 1xeyB1 LEU 223 H 0.09 0.24 -0.48 -0.55 8.37 7.67 1xeyB1 LEU 223 HA 0.05 0.01 0.47 -0.75 4.35 4.12 1xeyB1 LEU 223 HB2 0.06 0.15 0.09 -0.04 1.64 1.90 1xeyB1 LEU 223 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1xeyB1 LEU 223 HG 0.10 0.10 -0.01 -0.04 1.64 1.78 1xeyB1 LEU 223 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 1xeyB1 LEU 223 HD23 0.07 0.03 -0.22 -0.04 0.89 0.73 1xeyB1 HIS 224 H 0.14 0.69 0.00 -0.55 8.41 8.70 1xeyB1 HIS 224 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1xeyB1 HIS 224 HB2 -0.01 0.10 0.09 -0.04 3.26 3.40 1xeyB1 HIS 224 HB3 -0.00 0.11 0.14 -0.04 3.20 3.40 1xeyB1 HIS 224 HD2 -0.02 0.03 -0.10 -0.04 6.97 6.83 1xeyB1 HIS 224 HE1 0.00 0.05 -0.02 -0.04 7.75 7.75 1xeyB1 ASP 225 H 0.12 0.44 -0.22 -0.55 8.40 8.19 1xeyB1 ASP 225 HA 0.11 0.04 0.40 -0.75 4.63 4.43 1xeyB1 ASP 225 HB2 0.06 0.10 0.13 -0.04 2.71 2.96 1xeyB1 ASP 225 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 1xeyB1 ALA 226 H 0.05 0.37 -0.23 -0.55 8.40 8.04 1xeyB1 ALA 226 HA 0.04 0.00 0.46 -0.75 4.34 4.09 1xeyB1 ALA 226 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1xeyB1 LEU 227 H -0.02 0.46 -0.15 -0.55 8.37 8.11 1xeyB1 LEU 227 HA 0.07 0.02 0.43 -0.75 4.35 4.12 1xeyB1 LEU 227 HB2 -0.15 0.07 0.10 -0.04 1.64 1.61 1xeyB1 LEU 227 HB3 -0.03 0.03 0.04 -0.04 1.64 1.63 1xeyB1 LEU 227 HG -0.05 0.06 -0.04 -0.04 1.64 1.56 1xeyB1 LEU 227 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.65 1xeyB1 LEU 227 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 1xeyB1 ASP 228 H -0.03 0.53 -0.13 -0.55 8.40 8.22 1xeyB1 ASP 228 HA 0.00 0.03 0.52 -0.75 4.63 4.44 1xeyB1 ASP 228 HB2 0.05 0.16 0.21 -0.04 2.71 3.09 1xeyB1 ASP 228 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.65 1xeyB1 LYS 229 H 0.06 0.43 -0.17 -0.55 8.42 8.19 1xeyB1 LYS 229 HA 0.04 0.02 0.45 -0.75 4.32 4.07 1xeyB1 LYS 229 HB2 0.05 0.07 0.14 -0.04 1.87 2.08 1xeyB1 LYS 229 HB3 0.08 0.06 0.08 -0.04 1.79 1.98 1xeyB1 LYS 229 HG2 0.05 -0.03 0.03 -0.04 1.46 1.46 1xeyB1 LYS 229 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1xeyB1 LYS 229 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 1xeyB1 LYS 229 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 1xeyB1 LYS 229 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1xeyB1 LYS 229 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xeyB1 PHE 230 H 0.20 0.67 0.01 -0.55 8.34 8.67 1xeyB1 PHE 230 HA 0.00 -0.01 0.50 -0.75 4.62 4.36 1xeyB1 PHE 230 HB2 -0.00 0.05 0.13 -0.04 3.15 3.28 1xeyB1 PHE 230 HB3 -0.01 0.15 0.12 -0.04 3.06 3.29 1xeyB1 PHE 230 HD2 0.01 0.02 -0.04 -0.04 7.28 7.22 1xeyB1 PHE 230 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 1xeyB1 PHE 230 HZ 0.02 0.07 -0.16 -0.04 7.32 7.21 1xeyB1 GLN 231 H 0.09 0.49 -0.23 -0.55 8.47 8.27 1xeyB1 GLN 231 HA -0.11 0.04 0.40 -0.75 4.36 3.94 1xeyB1 GLN 231 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 1xeyB1 GLN 231 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1xeyB1 GLN 231 HG2 -0.02 -0.06 -0.21 -0.04 2.40 2.08 1xeyB1 GLN 231 HG3 -0.01 0.03 -0.58 -0.04 2.39 1.79 1xeyB1 GLN 231 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.84 1xeyB1 GLN 231 HE22 0.00 0.01 -0.10 -0.04 7.69 7.57 1xeyB1 ALA 232 H 0.00 0.41 -0.15 -0.55 8.40 8.12 1xeyB1 ALA 232 HA -0.02 0.02 0.45 -0.75 4.34 4.04 1xeyB1 ALA 232 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1xeyB1 ASP 233 H -0.04 0.53 -0.13 -0.55 8.40 8.21 1xeyB1 ASP 233 HA -0.04 0.06 0.59 -0.75 4.63 4.49 1xeyB1 ASP 233 HB2 -0.04 0.05 0.12 -0.04 2.71 2.80 1xeyB1 ASP 233 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1xeyB1 THR 234 H -0.25 0.48 -0.01 -0.55 8.28 7.95 1xeyB1 THR 234 HA -0.15 0.23 1.03 -0.75 4.39 4.76 1xeyB1 THR 234 HB -0.28 -0.04 0.09 -0.04 4.32 4.05 1xeyB1 THR 234 HG23 -0.40 0.00 -0.07 -0.04 1.22 0.70 1xeyB1 GLY 235 H -0.14 0.50 0.02 -0.55 8.43 8.26 1xeyB1 GLY 235 HA2 -0.06 0.10 0.34 -0.51 4.01 3.87 1xeyB1 GLY 235 HA3 -0.06 0.05 0.57 -0.51 4.01 4.06 1xeyB1 ILE 236 H -0.25 0.05 -0.38 -0.55 8.25 7.12 1xeyB1 ILE 236 HA 0.01 0.11 0.54 -0.75 4.18 4.07 1xeyB1 ILE 236 HB -0.27 -0.03 -0.06 -0.04 1.89 1.48 1xeyB1 ILE 236 HG12 0.02 0.03 -0.10 -0.04 1.49 1.41 1xeyB1 ILE 236 HG13 -0.11 0.10 -0.20 -0.04 1.21 0.97 1xeyB1 ILE 236 HG23 0.23 -0.00 -0.32 -0.04 0.93 0.80 1xeyB1 ILE 236 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.68 1xeyB1 ASP 237 H 0.06 0.22 0.10 -0.55 8.40 8.23 1xeyB1 ASP 237 HA 0.06 0.08 0.65 -0.75 4.63 4.67 1xeyB1 ASP 237 HB2 0.03 0.05 -0.02 -0.04 2.71 2.73 1xeyB1 ASP 237 HB3 0.06 0.01 0.16 -0.04 2.70 2.89 1xeyB1 ILE 238 H 0.09 0.18 0.08 -0.55 8.25 8.06 1xeyB1 ILE 238 HA 0.11 0.25 0.91 -0.75 4.18 4.69 1xeyB1 ILE 238 HB 0.08 -0.06 0.00 -0.04 1.89 1.88 1xeyB1 ILE 238 HG12 0.12 0.19 -0.13 -0.04 1.49 1.62 1xeyB1 ILE 238 HG13 0.18 -0.08 -0.54 -0.04 1.21 0.73 1xeyB1 ILE 238 HG23 0.02 0.00 -0.18 -0.04 0.93 0.72 1xeyB1 ILE 238 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 1xeyB1 ASP 239 H 0.08 0.21 0.15 -0.55 8.40 8.29 1xeyB1 ASP 239 HA 0.04 0.17 0.87 -0.75 4.63 4.96 1xeyB1 ASP 239 HB2 0.11 -0.01 0.06 -0.04 2.71 2.82 1xeyB1 ASP 239 HB3 0.10 0.08 0.26 -0.04 2.70 3.10 1xeyB1 MET 240 H 0.05 0.72 0.37 -0.55 8.47 9.06 1xeyB1 MET 240 HA 0.00 0.25 1.18 -0.75 4.52 5.20 1xeyB1 MET 240 HB2 -0.00 -0.06 -0.06 -0.04 2.15 1.98 1xeyB1 MET 240 HB3 -0.03 0.04 0.01 -0.04 2.03 2.01 1xeyB1 MET 240 HG2 -0.02 0.02 -0.21 -0.04 2.63 2.38 1xeyB1 MET 240 HG3 -0.01 -0.00 -0.29 -0.04 2.56 2.22 1xeyB1 MET 240 HE3 0.00 -0.02 -0.14 -0.04 2.10 1.91 1xeyB1 HIS 241 H 0.02 0.52 0.29 -0.55 8.41 8.69 1xeyB1 HIS 241 HA -0.04 0.27 0.84 -0.75 4.63 4.94 1xeyB1 HIS 241 HB2 0.03 0.08 -0.01 -0.04 3.26 3.32 1xeyB1 HIS 241 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.08 1xeyB1 HIS 241 HD2 0.18 -0.11 -0.48 -0.04 6.97 6.51 1xeyB1 HIS 241 HE1 -0.13 0.01 -0.30 -0.04 7.75 7.28 1xeyB1 ILE 242 H -0.48 0.53 0.28 -0.55 8.25 8.04 1xeyB1 ILE 242 HA -0.13 0.25 0.99 -0.75 4.18 4.54 1xeyB1 ILE 242 HB -0.32 -0.07 0.22 -0.04 1.89 1.68 1xeyB1 ILE 242 HG12 -0.30 0.04 0.07 -0.04 1.49 1.26 1xeyB1 ILE 242 HG13 -0.23 0.25 0.11 -0.04 1.21 1.29 1xeyB1 ILE 242 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1xeyB1 ILE 242 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.61 1xeyB1 ASP 243 H 0.02 0.57 0.22 -0.55 8.40 8.66 1xeyB1 ASP 243 HA 0.19 0.06 0.77 -0.75 4.63 4.90 1xeyB1 ASP 243 HB2 0.47 0.10 0.05 -0.04 2.71 3.29 1xeyB1 ASP 243 HB3 0.17 0.01 0.22 -0.04 2.70 3.06 1xeyB1 ALA 244 H -0.05 0.59 0.15 -0.55 8.40 8.54 1xeyB1 ALA 244 HA -0.01 0.15 0.73 -0.75 4.34 4.45 1xeyB1 ALA 244 HB3 -0.33 0.06 0.08 -0.04 1.41 1.19 1xeyB1 ALA 245 H 0.08 0.18 -0.41 -0.55 8.40 7.70 1xeyB1 ALA 245 HA 0.15 -0.16 0.30 -0.75 4.34 3.87 1xeyB1 ALA 245 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1xeyB1 SER 246 H 0.12 0.13 -0.10 -0.55 8.46 8.06 1xeyB1 SER 246 HA 0.46 0.09 0.83 -0.75 4.49 5.11 1xeyB1 SER 246 HB2 0.14 0.02 0.11 -0.04 3.95 4.18 1xeyB1 SER 246 HB3 0.17 0.08 -0.06 -0.04 3.93 4.09 1xeyB1 GLY 247 H -0.04 0.33 0.13 -0.55 8.43 8.30 1xeyB1 GLY 247 HA2 -0.10 0.01 0.28 -0.51 4.01 3.70 1xeyB1 GLY 247 HA3 -0.49 0.19 0.34 -0.51 4.01 3.54 1xeyB1 GLY 248 H -0.07 0.38 -0.41 -0.55 8.43 7.79 1xeyB1 GLY 248 HA2 -0.44 0.05 0.29 -0.51 4.01 3.40 1xeyB1 GLY 248 HA3 -0.11 0.08 0.24 -0.51 4.01 3.70 1xeyB1 PHE 249 H 0.34 0.32 -0.33 -0.55 8.34 8.12 1xeyB1 PHE 249 HA 0.42 0.22 0.79 -0.75 4.62 5.30 1xeyB1 PHE 249 HB2 0.46 -0.10 -0.25 -0.04 3.15 3.22 1xeyB1 PHE 249 HB3 0.54 0.16 -0.02 -0.04 3.06 3.70 1xeyB1 PHE 249 HD2 0.34 0.05 -0.10 -0.04 7.28 7.53 1xeyB1 PHE 249 HE2 0.25 -0.08 -0.29 -0.04 7.38 7.22 1xeyB1 PHE 249 HZ 0.12 -0.04 -0.17 -0.04 7.32 7.19 1xeyB1 LEU 250 H 0.17 0.41 -0.24 -0.55 8.37 8.17 1xeyB1 LEU 250 HA 0.42 0.21 0.90 -0.75 4.35 5.12 1xeyB1 LEU 250 HB2 0.06 -0.05 0.14 -0.04 1.64 1.76 1xeyB1 LEU 250 HB3 0.19 0.05 -0.01 -0.04 1.64 1.82 1xeyB1 LEU 250 HG -0.02 -0.00 -0.27 -0.04 1.64 1.31 1xeyB1 LEU 250 HD13 -0.60 -0.02 -0.15 -0.04 0.93 0.12 1xeyB1 LEU 250 HD23 -0.27 0.03 0.05 -0.04 0.89 0.66 1xeyB1 ALA 251 H 0.01 0.33 0.17 -0.55 8.40 8.37 1xeyB1 ALA 251 HA 0.11 0.00 0.32 -0.75 4.34 4.01 1xeyB1 ALA 251 HB3 -0.13 0.05 0.04 -0.04 1.41 1.32 1xeyB1 PRO 252 HA 0.06 0.10 0.35 -0.51 4.44 4.44 1xeyB1 PRO 252 HB2 -0.93 -0.02 -0.11 -0.04 2.28 1.18 1xeyB1 PRO 252 HB3 -0.21 0.13 0.07 -0.04 2.02 1.97 1xeyB1 PRO 252 HG2 0.19 0.22 -0.01 -0.04 2.03 2.38 1xeyB1 PRO 252 HG3 0.47 0.03 -0.01 -0.04 2.03 2.48 1xeyB1 PRO 252 HD2 0.03 -0.04 -0.45 -0.04 3.68 3.18 1xeyB1 PRO 252 HD3 0.08 0.09 0.01 -0.04 3.65 3.79 1xeyB1 PHE 253 H 0.06 0.39 -0.49 -0.55 8.34 7.74 1xeyB1 PHE 253 HA 0.11 0.12 0.60 -0.75 4.62 4.70 1xeyB1 PHE 253 HB2 0.19 0.10 0.02 -0.04 3.15 3.42 1xeyB1 PHE 253 HB3 0.16 -0.07 -0.03 -0.04 3.06 3.08 1xeyB1 PHE 253 HD2 0.18 0.08 -0.15 -0.04 7.28 7.34 1xeyB1 PHE 253 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.30 1xeyB1 PHE 253 HZ -0.41 -0.02 -0.07 -0.04 7.32 6.78 1xeyB1 VAL 254 H 0.23 0.40 0.06 -0.55 8.24 8.38 1xeyB1 VAL 254 HA 0.11 0.23 0.90 -0.75 4.13 4.62 1xeyB1 VAL 254 HB -0.05 -0.05 0.11 -0.04 2.12 2.08 1xeyB1 VAL 254 HG13 0.20 -0.01 -0.09 -0.04 0.97 1.03 1xeyB1 VAL 254 HG23 0.10 0.07 -0.15 -0.04 0.95 0.93 1xeyB1 ALA 255 H 0.10 0.55 -0.13 -0.55 8.40 8.38 1xeyB1 ALA 255 HA 0.05 0.06 0.48 -0.75 4.34 4.19 1xeyB1 ALA 255 HB3 0.08 -0.02 -0.00 -0.04 1.41 1.43 1xeyB1 PRO 256 HA 0.13 0.12 0.20 -0.51 4.44 4.39 1xeyB1 PRO 256 HB2 0.06 -0.03 -0.01 -0.04 2.28 2.26 1xeyB1 PRO 256 HB3 0.08 0.12 0.12 -0.04 2.02 2.30 1xeyB1 PRO 256 HG2 0.06 -0.02 -0.00 -0.04 2.03 2.03 1xeyB1 PRO 256 HG3 0.08 0.23 -0.07 -0.04 2.03 2.22 1xeyB1 PRO 256 HD2 0.05 0.03 -0.01 -0.04 3.68 3.71 1xeyB1 PRO 256 HD3 0.07 0.13 -0.30 -0.04 3.65 3.51 1xeyB1 ASP 257 H 0.06 0.03 -0.51 -0.55 8.40 7.44 1xeyB1 ASP 257 HA 0.01 0.16 0.43 -0.75 4.63 4.48 1xeyB1 ASP 257 HB2 0.02 -0.01 -0.05 -0.04 2.71 2.63 1xeyB1 ASP 257 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1xeyB1 ILE 258 H 0.12 0.37 -0.19 -0.55 8.25 8.00 1xeyB1 ILE 258 HA 0.08 0.01 0.67 -0.75 4.18 4.20 1xeyB1 ILE 258 HB 0.25 0.08 0.06 -0.04 1.89 2.24 1xeyB1 ILE 258 HG12 0.14 -0.03 0.02 -0.04 1.49 1.59 1xeyB1 ILE 258 HG13 0.14 0.04 0.06 -0.04 1.21 1.41 1xeyB1 ILE 258 HG23 0.31 -0.03 -0.17 -0.04 0.93 1.00 1xeyB1 ILE 258 HD13 0.32 -0.01 0.02 -0.04 0.88 1.17 1xeyB1 VAL 259 H 0.03 0.14 0.09 -0.55 8.24 7.95 1xeyB1 VAL 259 HA -0.12 0.16 0.75 -0.75 4.13 4.16 1xeyB1 VAL 259 HB -0.07 -0.06 0.16 -0.04 2.12 2.10 1xeyB1 VAL 259 HG13 -0.18 0.00 -0.15 -0.04 0.97 0.60 1xeyB1 VAL 259 HG23 -0.08 0.06 -0.07 -0.04 0.95 0.82 1xeyB1 TRP 260 H -0.47 0.14 0.13 -0.55 7.97 7.22 1xeyB1 TRP 260 HA -0.33 0.10 0.83 -0.75 4.62 4.47 1xeyB1 TRP 260 HB2 -1.16 -0.04 0.03 -0.04 3.23 2.02 1xeyB1 TRP 260 HB3 -0.58 -0.03 -0.28 -0.04 3.23 2.30 1xeyB1 TRP 260 HD1 -0.23 0.23 -0.16 -0.04 7.22 7.02 1xeyB1 TRP 260 HE1 -0.14 0.06 -0.12 -0.04 10.20 9.95 1xeyB1 TRP 260 HE3 -0.92 -0.04 -0.16 -0.04 7.59 6.44 1xeyB1 TRP 260 HZ2 -0.29 0.12 -0.04 -0.04 7.44 7.18 1xeyB1 TRP 260 HZ3 -0.99 -0.06 -0.06 -0.04 7.13 5.98 1xeyB1 TRP 260 HH2 -1.86 0.02 -0.04 -0.04 7.19 5.28 1xeyB1 ASP 261 H -0.85 -0.05 0.07 -0.55 8.40 7.01 1xeyB1 ASP 261 HA -1.22 0.20 0.64 -0.75 4.63 3.50 1xeyB1 ASP 261 HB2 -1.05 0.10 0.28 -0.04 2.71 2.00 1xeyB1 ASP 261 HB3 -2.97 -0.01 0.01 -0.04 2.70 -0.31 1xeyB1 PHE 262 H -0.50 0.48 0.15 -0.55 8.34 7.92 1xeyB1 PHE 262 HA -0.17 0.16 0.35 -0.75 4.62 4.20 1xeyB1 PHE 262 HB2 -0.07 0.22 -0.26 -0.04 3.15 3.00 1xeyB1 PHE 262 HB3 -0.06 0.01 0.10 -0.04 3.06 3.08 1xeyB1 PHE 262 HD2 -0.01 0.20 -0.16 -0.04 7.28 7.26 1xeyB1 PHE 262 HE2 0.11 -0.06 -0.39 -0.04 7.38 7.00 1xeyB1 PHE 262 HZ 0.03 0.07 -0.40 -0.04 7.32 6.98 1xeyB1 ARG 263 H -0.22 -0.04 -0.42 -0.55 8.46 7.23 1xeyB1 ARG 263 HA -0.10 0.12 0.48 -0.75 4.34 4.08 1xeyB1 ARG 263 HB2 -0.27 -0.14 -0.06 -0.04 1.90 1.39 1xeyB1 ARG 263 HB3 -0.19 -0.01 -0.02 -0.04 1.80 1.54 1xeyB1 ARG 263 HG2 -0.29 0.03 0.02 -0.04 1.67 1.39 1xeyB1 ARG 263 HG3 -0.32 0.03 -0.01 -0.04 1.67 1.33 1xeyB1 ARG 263 HD2 -0.28 -0.03 -0.03 -0.04 3.22 2.84 1xeyB1 ARG 263 HD3 -0.63 0.03 -0.02 -0.04 3.22 2.57 1xeyB1 LEU 264 H -0.20 0.43 -0.31 -0.55 8.37 7.75 1xeyB1 LEU 264 HA -0.27 0.15 0.75 -0.75 4.35 4.23 1xeyB1 LEU 264 HB2 -0.16 0.10 0.04 -0.04 1.64 1.58 1xeyB1 LEU 264 HB3 -0.46 -0.10 -0.07 -0.04 1.64 0.98 1xeyB1 LEU 264 HG -0.26 -0.09 -0.27 -0.04 1.64 0.98 1xeyB1 LEU 264 HD13 -0.14 0.05 -0.22 -0.04 0.93 0.57 1xeyB1 LEU 264 HD23 -0.42 0.01 -0.09 -0.04 0.89 0.35 1xeyB1 PRO 265 HA 0.07 0.18 0.21 -0.51 4.44 4.40 1xeyB1 PRO 265 HB2 0.13 0.00 -0.03 -0.04 2.28 2.34 1xeyB1 PRO 265 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 1xeyB1 PRO 265 HG2 0.07 -0.00 0.06 -0.04 2.03 2.12 1xeyB1 PRO 265 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1xeyB1 PRO 265 HD2 -0.11 0.01 0.15 -0.04 3.68 3.69 1xeyB1 PRO 265 HD3 -0.12 0.30 0.30 -0.04 3.65 4.09 1xeyB1 ARG 266 H 0.61 0.04 -0.29 -0.55 8.46 8.27 1xeyB1 ARG 266 HA 0.10 0.19 0.57 -0.75 4.34 4.44 1xeyB1 ARG 266 HB2 -0.04 -0.05 -0.01 -0.04 1.90 1.76 1xeyB1 ARG 266 HB3 -0.01 -0.06 0.18 -0.04 1.80 1.87 1xeyB1 ARG 266 HG2 -0.04 0.06 -0.03 -0.04 1.67 1.63 1xeyB1 ARG 266 HG3 -0.11 -0.07 -0.05 -0.04 1.67 1.40 1xeyB1 ARG 266 HD2 -0.71 -0.08 -0.00 -0.04 3.22 2.39 1xeyB1 ARG 266 HD3 -0.17 0.26 0.04 -0.04 3.22 3.31 1xeyB1 VAL 267 H 0.11 0.45 -0.34 -0.55 8.24 7.91 1xeyB1 VAL 267 HA 0.02 0.02 0.67 -0.75 4.13 4.08 1xeyB1 VAL 267 HB -0.06 0.22 0.06 -0.04 2.12 2.30 1xeyB1 VAL 267 HG13 -0.41 -0.04 -0.21 -0.04 0.97 0.27 1xeyB1 VAL 267 HG23 -0.11 -0.03 -0.08 -0.04 0.95 0.69 1xeyB1 LYS 268 H 0.12 0.44 0.42 -0.55 8.42 8.85 1xeyB1 LYS 268 HA 0.24 0.15 0.84 -0.75 4.32 4.79 1xeyB1 LYS 268 HB2 0.21 0.04 0.15 -0.04 1.87 2.24 1xeyB1 LYS 268 HB3 0.27 -0.07 0.15 -0.04 1.79 2.09 1xeyB1 LYS 268 HG2 0.13 0.11 0.05 -0.04 1.46 1.72 1xeyB1 LYS 268 HG3 0.16 -0.01 0.04 -0.04 1.46 1.61 1xeyB1 LYS 268 HD2 0.14 -0.13 0.01 -0.04 1.69 1.67 1xeyB1 LYS 268 HD3 0.14 0.13 -0.25 -0.04 1.68 1.67 1xeyB1 LYS 268 HE2 0.09 0.00 -0.02 -0.04 2.99 3.02 1xeyB1 LYS 268 HE3 0.10 0.00 -0.00 -0.04 2.99 3.05 1xeyB1 SER 269 H 0.09 0.30 0.29 -0.55 8.46 8.59 1xeyB1 SER 269 HA 0.16 0.25 0.61 -0.75 4.49 4.75 1xeyB1 SER 269 HB2 -0.49 -0.03 0.10 -0.04 3.95 3.48 1xeyB1 SER 269 HB3 -0.50 0.08 0.08 -0.04 3.93 3.55 1xeyB1 ILE 270 H -0.10 0.60 0.33 -0.55 8.25 8.53 1xeyB1 ILE 270 HA -0.63 0.15 0.86 -0.75 4.18 3.80 1xeyB1 ILE 270 HB -0.37 -0.01 0.04 -0.04 1.89 1.51 1xeyB1 ILE 270 HG12 -0.69 0.01 0.03 -0.04 1.49 0.79 1xeyB1 ILE 270 HG13 -1.03 -0.02 -0.51 -0.04 1.21 -0.39 1xeyB1 ILE 270 HG23 -1.10 -0.01 -0.08 -0.04 0.93 -0.29 1xeyB1 ILE 270 HD13 -1.37 -0.01 -0.05 -0.04 0.88 -0.58 1xeyB1 SER 271 H -0.25 0.47 0.33 -0.55 8.46 8.46 1xeyB1 SER 271 HA 0.23 0.36 1.03 -0.75 4.49 5.36 1xeyB1 SER 271 HB2 0.13 -0.09 0.06 -0.04 3.95 4.01 1xeyB1 SER 271 HB3 0.17 0.06 -0.07 -0.04 3.93 4.05 1xeyB1 ALA 272 H 0.38 0.64 0.33 -0.55 8.40 9.19 1xeyB1 ALA 272 HA 0.20 -0.04 0.15 -0.75 4.34 3.90 1xeyB1 ALA 272 HB3 0.44 0.07 -0.13 -0.04 1.41 1.75 1xeyB1 SER 273 H 0.28 0.59 0.31 -0.55 8.46 9.09 1xeyB1 SER 273 HA -0.05 0.04 1.06 -0.75 4.49 4.78 1xeyB1 SER 273 HB2 0.15 0.12 0.20 -0.04 3.95 4.38 1xeyB1 SER 273 HB3 -0.31 -0.01 0.10 -0.04 3.93 3.67 1xeyB1 GLY 274 H 0.01 0.23 0.08 -0.55 8.43 8.21 1xeyB1 GLY 274 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 1xeyB1 GLY 274 HA3 0.12 0.09 0.16 -0.51 4.01 3.87 1xeyB1 HIS 275 H -0.43 0.20 -0.08 -0.55 8.41 7.55 1xeyB1 HIS 275 HA -0.00 0.44 0.29 -0.75 4.63 4.61 1xeyB1 HIS 275 HB2 -0.03 -0.00 -0.03 -0.04 3.26 3.16 1xeyB1 HIS 275 HB3 -0.04 0.17 -0.23 -0.04 3.20 3.06 1xeyB1 HIS 275 HD2 0.02 0.10 -0.34 -0.04 6.97 6.70 1xeyB1 HIS 275 HE1 -0.08 0.10 0.15 -0.04 7.75 7.88 1xeyB1 LYS 276 H 0.15 0.16 -0.55 -0.55 8.42 7.63 1xeyB1 LYS 276 HA 0.01 0.28 0.87 -0.75 4.32 4.73 1xeyB1 LYS 276 HB2 0.28 0.10 0.23 -0.04 1.87 2.44 1xeyB1 LYS 276 HB3 0.16 0.10 0.17 -0.04 1.79 2.18 1xeyB1 LYS 276 HG2 0.18 0.07 -0.30 -0.04 1.46 1.37 1xeyB1 LYS 276 HG3 0.29 -0.17 -0.18 -0.04 1.46 1.36 1xeyB1 LYS 276 HD2 0.17 -0.06 -0.12 -0.04 1.69 1.63 1xeyB1 LYS 276 HD3 0.22 0.07 -0.10 -0.04 1.68 1.83 1xeyB1 LYS 276 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 1xeyB1 LYS 276 HE3 0.10 -0.09 -0.06 -0.04 2.99 2.90 1xeyB1 PHE 277 H 0.42 0.15 0.20 -0.55 8.34 8.56 1xeyB1 PHE 277 HA 0.18 0.14 0.50 -0.75 4.62 4.68 1xeyB1 PHE 277 HB2 0.33 0.03 0.08 -0.04 3.15 3.55 1xeyB1 PHE 277 HB3 0.29 0.12 0.11 -0.04 3.06 3.54 1xeyB1 PHE 277 HD2 0.15 -0.04 0.09 -0.04 7.28 7.44 1xeyB1 PHE 277 HE2 0.04 0.04 0.03 -0.04 7.38 7.45 1xeyB1 PHE 277 HZ -0.14 0.07 -0.06 -0.04 7.32 7.15 1xeyB1 GLY 278 H 0.18 0.10 -0.28 -0.55 8.43 7.89 1xeyB1 GLY 278 HA2 -0.34 0.11 0.60 -0.51 4.01 3.87 1xeyB1 GLY 278 HA3 -0.67 -0.10 0.37 -0.51 4.01 3.11 1xeyB1 LEU 279 H 0.07 0.30 -0.25 -0.55 8.37 7.94 1xeyB1 LEU 279 HA 0.05 0.04 0.27 -0.75 4.35 3.96 1xeyB1 LEU 279 HB2 0.03 0.23 -0.00 -0.04 1.64 1.86 1xeyB1 LEU 279 HB3 -0.00 -0.13 0.15 -0.04 1.64 1.62 1xeyB1 LEU 279 HG 0.10 0.18 -0.36 -0.04 1.64 1.52 1xeyB1 LEU 279 HD13 -0.46 -0.03 -0.03 -0.04 0.93 0.37 1xeyB1 LEU 279 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1xeyB1 ALA 280 H 0.03 0.36 -0.40 -0.55 8.40 7.84 1xeyB1 ALA 280 HA 0.02 0.11 0.61 -0.75 4.34 4.33 1xeyB1 ALA 280 HB3 0.02 -0.04 -0.22 -0.04 1.41 1.13 1xeyB1 PRO 281 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1xeyB1 PRO 281 HB2 -0.08 0.11 -0.12 -0.04 2.28 2.15 1xeyB1 PRO 281 HB3 -0.12 0.02 0.01 -0.04 2.02 1.87 1xeyB1 PRO 281 HG2 -0.06 -0.02 -0.07 -0.04 2.03 1.83 1xeyB1 PRO 281 HG3 -0.10 0.01 -0.03 -0.04 2.03 1.87 1xeyB1 PRO 281 HD2 -0.02 0.07 0.12 -0.04 3.68 3.81 1xeyB1 PRO 281 HD3 -0.03 0.15 0.12 -0.04 3.65 3.84 1xeyB1 LEU 282 H -0.06 0.15 0.13 -0.55 8.37 8.05 1xeyB1 LEU 282 HA -0.13 -0.07 0.34 -0.75 4.35 3.73 1xeyB1 LEU 282 HB2 -0.10 0.02 0.14 -0.04 1.64 1.65 1xeyB1 LEU 282 HB3 -0.17 -0.01 -0.03 -0.04 1.64 1.40 1xeyB1 LEU 282 HG -0.12 0.12 0.10 -0.04 1.64 1.70 1xeyB1 LEU 282 HD13 -0.10 0.01 0.02 -0.04 0.93 0.81 1xeyB1 LEU 282 HD23 -0.40 -0.03 0.04 -0.04 0.89 0.47 1xeyB1 GLY 283 H 0.37 -0.06 0.26 -0.55 8.43 8.46 1xeyB1 GLY 283 HA2 -0.00 0.02 0.40 -0.51 4.01 3.91 1xeyB1 GLY 283 HA3 -0.05 0.17 0.94 -0.51 4.01 4.56 1xeyB1 CYS 284 H 0.27 -0.07 0.15 -0.55 8.50 8.30 1xeyB1 CYS 284 HA -0.36 0.32 0.88 -0.75 4.58 4.67 1xeyB1 CYS 284 HB2 -0.13 0.08 -0.35 -0.04 2.97 2.53 1xeyB1 CYS 284 HB3 -0.09 -0.07 -0.07 -0.04 2.97 2.69 1xeyB1 GLY 285 H -0.53 0.77 0.06 -0.55 8.43 8.18 1xeyB1 GLY 285 HA2 -0.22 -0.08 0.74 -0.51 4.01 3.94 1xeyB1 GLY 285 HA3 -0.25 -0.14 0.12 -0.51 4.01 3.23 1xeyB1 TRP 286 H 0.19 0.57 0.28 -0.55 7.97 8.46 1xeyB1 TRP 286 HA 0.09 0.28 0.93 -0.75 4.62 5.17 1xeyB1 TRP 286 HB2 0.29 -0.06 -0.04 -0.04 3.23 3.37 1xeyB1 TRP 286 HB3 0.10 0.12 -0.13 -0.04 3.23 3.28 1xeyB1 TRP 286 HD1 0.47 -0.06 -0.27 -0.04 7.22 7.32 1xeyB1 TRP 286 HE1 0.08 0.01 -0.15 -0.04 10.20 10.09 1xeyB1 TRP 286 HE3 0.11 0.12 -0.23 -0.04 7.59 7.54 1xeyB1 TRP 286 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1xeyB1 TRP 286 HZ3 0.14 0.01 -0.14 -0.04 7.13 7.11 1xeyB1 TRP 286 HH2 0.10 0.02 0.01 -0.04 7.19 7.28 1xeyB1 VAL 287 H 0.29 0.61 0.30 -0.55 8.24 8.89 1xeyB1 VAL 287 HA 0.20 0.29 0.78 -0.75 4.13 4.65 1xeyB1 VAL 287 HB -0.02 -0.15 0.06 -0.04 2.12 1.97 1xeyB1 VAL 287 HG13 0.06 -0.01 0.00 -0.04 0.97 0.99 1xeyB1 VAL 287 HG23 -0.69 0.02 -0.15 -0.04 0.95 0.09 1xeyB1 ILE 288 H 0.16 0.60 0.33 -0.55 8.25 8.78 1xeyB1 ILE 288 HA 0.28 0.17 1.01 -0.75 4.18 4.89 1xeyB1 ILE 288 HB 0.64 -0.05 0.03 -0.04 1.89 2.46 1xeyB1 ILE 288 HG12 0.23 -0.15 -0.37 -0.04 1.49 1.16 1xeyB1 ILE 288 HG13 -0.04 0.02 -0.28 -0.04 1.21 0.87 1xeyB1 ILE 288 HG23 0.19 0.04 -0.09 -0.04 0.93 1.03 1xeyB1 ILE 288 HD13 0.08 0.02 -0.15 -0.04 0.88 0.79 1xeyB1 TRP 289 H 0.51 0.78 0.32 -0.55 7.97 9.04 1xeyB1 TRP 289 HA 0.25 0.22 1.07 -0.75 4.62 5.40 1xeyB1 TRP 289 HB2 0.10 -0.04 -0.03 -0.04 3.23 3.22 1xeyB1 TRP 289 HB3 0.08 -0.00 0.03 -0.04 3.23 3.30 1xeyB1 TRP 289 HD1 0.16 0.11 -0.10 -0.04 7.22 7.35 1xeyB1 TRP 289 HE1 0.20 0.02 -0.04 -0.04 10.20 10.33 1xeyB1 TRP 289 HE3 0.20 0.04 -0.30 -0.04 7.59 7.49 1xeyB1 TRP 289 HZ2 0.32 0.07 -0.41 -0.04 7.44 7.37 1xeyB1 TRP 289 HZ3 0.25 -0.04 -0.14 -0.04 7.13 7.15 1xeyB1 TRP 289 HH2 0.20 -0.05 -0.18 -0.04 7.19 7.12 1xeyB1 ARG 290 H 0.20 0.64 0.28 -0.55 8.46 9.04 1xeyB1 ARG 290 HA -0.89 0.05 0.41 -0.75 4.34 3.15 1xeyB1 ARG 290 HB2 -0.31 0.07 0.15 -0.04 1.90 1.76 1xeyB1 ARG 290 HB3 0.09 0.10 0.27 -0.04 1.80 2.22 1xeyB1 ARG 290 HG2 0.04 -0.14 -0.00 -0.04 1.67 1.53 1xeyB1 ARG 290 HG3 -0.06 -0.06 -0.15 -0.04 1.67 1.36 1xeyB1 ARG 290 HD2 0.13 0.28 0.03 -0.04 3.22 3.62 1xeyB1 ARG 290 HD3 0.08 -0.07 -0.00 -0.04 3.22 3.18 1xeyB1 ASP 291 H 0.09 0.21 -0.01 -0.55 8.40 8.15 1xeyB1 ASP 291 HA -0.01 0.15 0.43 -0.75 4.63 4.45 1xeyB1 ASP 291 HB2 -0.00 -0.17 0.18 -0.04 2.71 2.68 1xeyB1 ASP 291 HB3 -0.03 0.25 0.08 -0.04 2.70 2.97 1xeyB1 GLU 292 H 0.00 0.17 0.15 -0.55 8.60 8.38 1xeyB1 GLU 292 HA -0.03 0.11 0.40 -0.75 4.29 4.02 1xeyB1 GLU 292 HB2 -0.01 -0.00 0.14 -0.04 2.09 2.18 1xeyB1 GLU 292 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 1xeyB1 GLU 292 HG2 -0.04 0.03 -0.13 -0.04 2.34 2.16 1xeyB1 GLU 292 HG3 -0.06 0.05 0.09 -0.04 2.34 2.38 1xeyB1 GLU 293 H 0.01 0.05 -0.19 -0.55 8.60 7.93 1xeyB1 GLU 293 HA -0.01 0.11 0.41 -0.75 4.29 4.04 1xeyB1 GLU 293 HB2 0.02 -0.06 0.03 -0.04 2.09 2.04 1xeyB1 GLU 293 HB3 0.03 0.09 -0.10 -0.04 1.99 1.97 1xeyB1 GLU 293 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1xeyB1 GLU 293 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1xeyB1 ALA 294 H 0.06 0.20 -0.39 -0.55 8.40 7.72 1xeyB1 ALA 294 HA 0.13 0.13 0.52 -0.75 4.34 4.36 1xeyB1 ALA 294 HB3 0.29 -0.00 0.14 -0.04 1.41 1.80 1xeyB1 LEU 295 H -0.12 0.30 -0.45 -0.55 8.37 7.55 1xeyB1 LEU 295 HA -0.47 0.18 0.81 -0.75 4.35 4.11 1xeyB1 LEU 295 HB2 -1.00 -0.06 -0.11 -0.04 1.64 0.43 1xeyB1 LEU 295 HB3 -0.37 0.03 0.09 -0.04 1.64 1.34 1xeyB1 LEU 295 HG -0.55 0.04 -0.31 -0.04 1.64 0.79 1xeyB1 LEU 295 HD13 -1.21 0.01 -0.11 -0.04 0.93 -0.43 1xeyB1 LEU 295 HD23 -0.58 -0.03 -0.15 -0.04 0.89 0.09 1xeyB1 PRO 296 HA -0.07 0.03 0.42 -0.51 4.44 4.31 1xeyB1 PRO 296 HB2 -0.18 -0.06 0.05 -0.04 2.28 2.04 1xeyB1 PRO 296 HB3 0.08 0.02 0.04 -0.04 2.02 2.12 1xeyB1 PRO 296 HG2 0.17 0.04 0.08 -0.04 2.03 2.28 1xeyB1 PRO 296 HG3 0.09 0.10 -0.01 -0.04 2.03 2.17 1xeyB1 PRO 296 HD2 -0.18 0.02 0.20 -0.04 3.68 3.68 1xeyB1 PRO 296 HD3 -0.03 0.41 0.05 -0.04 3.65 4.04 1xeyB1 GLN 297 H -0.10 0.15 0.21 -0.55 8.47 8.19 1xeyB1 GLN 297 HA -0.20 0.13 0.36 -0.75 4.36 3.89 1xeyB1 GLN 297 HB2 -0.08 -0.03 0.16 -0.04 2.15 2.16 1xeyB1 GLN 297 HB3 -0.10 0.02 0.02 -0.04 2.02 1.91 1xeyB1 GLN 297 HG2 -0.10 0.12 0.09 -0.04 2.40 2.46 1xeyB1 GLN 297 HG3 -0.07 -0.02 0.05 -0.04 2.39 2.31 1xeyB1 GLN 297 HE21 -0.09 -0.05 -0.01 -0.04 6.97 6.77 1xeyB1 GLN 297 HE22 -0.11 0.11 0.01 -0.04 7.69 7.66 1xeyB1 GLU 298 H -0.10 0.05 -0.22 -0.55 8.60 7.79 1xeyB1 GLU 298 HA -0.15 0.11 0.40 -0.75 4.29 3.89 1xeyB1 GLU 298 HB2 0.04 0.05 0.00 -0.04 2.09 2.14 1xeyB1 GLU 298 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 1xeyB1 GLU 298 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1xeyB1 GLU 298 HG3 0.37 0.06 -0.05 -0.04 2.34 2.67 1xeyB1 LEU 299 H -0.41 0.35 -0.51 -0.55 8.37 7.25 1xeyB1 LEU 299 HA -0.36 0.12 0.70 -0.75 4.35 4.06 1xeyB1 LEU 299 HB2 -0.94 0.16 -0.04 -0.04 1.64 0.78 1xeyB1 LEU 299 HB3 -1.13 -0.08 0.04 -0.04 1.64 0.43 1xeyB1 LEU 299 HG -0.93 -0.08 -0.13 -0.04 1.64 0.46 1xeyB1 LEU 299 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.31 1xeyB1 LEU 299 HD23 -1.52 0.01 -0.09 -0.04 0.89 -0.75 1xeyB1 VAL 300 H -0.32 0.48 -0.23 -0.55 8.24 7.62 1xeyB1 VAL 300 HA -0.07 0.21 0.63 -0.75 4.13 4.14 1xeyB1 VAL 300 HB -0.19 0.11 0.12 -0.04 2.12 2.12 1xeyB1 VAL 300 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 1xeyB1 VAL 300 HG23 -0.32 0.00 -0.19 -0.04 0.95 0.40 1xeyB1 PHE 301 H 0.26 0.59 0.32 -0.55 8.34 8.95 1xeyB1 PHE 301 HA 0.01 0.12 0.86 -0.75 4.62 4.85 1xeyB1 PHE 301 HB2 0.09 0.01 0.14 -0.04 3.15 3.35 1xeyB1 PHE 301 HB3 0.07 -0.01 -0.01 -0.04 3.06 3.07 1xeyB1 PHE 301 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 1xeyB1 PHE 301 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1xeyB1 PHE 301 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.27 1xeyB1 ASN 302 H 0.03 0.15 0.11 -0.55 8.53 8.27 1xeyB1 ASN 302 HA 0.05 0.22 0.73 -0.75 4.76 5.01 1xeyB1 ASN 302 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 1xeyB1 ASN 302 HB3 0.03 0.00 -0.08 -0.04 2.79 2.70 1xeyB1 ASN 302 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.90 1xeyB1 ASN 302 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 1xeyB1 VAL 303 H 0.04 0.58 0.37 -0.55 8.24 8.68 1xeyB1 VAL 303 HA 0.07 0.18 0.85 -0.75 4.13 4.48 1xeyB1 VAL 303 HB 0.05 -0.09 0.17 -0.04 2.12 2.21 1xeyB1 VAL 303 HG13 0.08 0.04 -0.08 -0.04 0.97 0.97 1xeyB1 VAL 303 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.84 1xeyB1 ASP 304 H 0.06 0.10 0.15 -0.55 8.40 8.15 1xeyB1 ASP 304 HA 0.05 0.18 0.52 -0.75 4.63 4.64 1xeyB1 ASP 304 HB2 0.04 -0.07 0.14 -0.04 2.71 2.78 1xeyB1 ASP 304 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 1xeyB1 TYR 305 H 0.09 0.69 0.10 -0.55 8.29 8.62 1xeyB1 TYR 305 HA -0.03 -0.00 0.32 -0.75 4.56 4.10 1xeyB1 TYR 305 HB2 -0.04 0.09 -0.18 -0.04 3.06 2.88 1xeyB1 TYR 305 HB3 -0.03 -0.03 -0.11 -0.04 2.98 2.77 1xeyB1 TYR 305 HD2 -0.04 -0.02 -0.20 -0.04 7.15 6.85 1xeyB1 TYR 305 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.81 1xeyB1 LEU 306 H -0.19 0.13 0.04 -0.55 8.37 7.80 1xeyB1 LEU 306 HA -0.19 0.02 0.37 -0.75 4.35 3.80 1xeyB1 LEU 306 HB2 -0.53 0.15 -0.10 -0.04 1.64 1.12 1xeyB1 LEU 306 HB3 -0.26 0.03 0.14 -0.04 1.64 1.51 1xeyB1 LEU 306 HG -0.95 -0.04 -0.10 -0.04 1.64 0.51 1xeyB1 LEU 306 HD13 -0.45 0.01 -0.05 -0.04 0.93 0.40 1xeyB1 LEU 306 HD23 -0.20 -0.00 0.04 -0.04 0.89 0.68 1xeyB1 GLY 307 H -0.07 0.06 0.02 -0.55 8.43 7.90 1xeyB1 GLY 307 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.77 1xeyB1 GLY 307 HA3 -0.04 0.09 0.43 -0.51 4.01 3.98 1xeyB1 GLY 308 H -0.03 0.11 -0.89 -0.55 8.43 7.07 1xeyB1 GLY 308 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 1xeyB1 GLY 308 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 1xeyB1 GLN 309 H 0.04 0.28 0.16 -0.55 8.47 8.41 1xeyB1 GLN 309 HA 0.07 0.16 0.85 -0.75 4.36 4.69 1xeyB1 GLN 309 HB2 0.02 -0.03 -0.05 -0.04 2.15 2.05 1xeyB1 GLN 309 HB3 0.03 0.02 -0.13 -0.04 2.02 1.89 1xeyB1 GLN 309 HG2 0.04 0.05 -0.20 -0.04 2.40 2.25 1xeyB1 GLN 309 HG3 0.03 -0.02 -0.40 -0.04 2.39 1.96 1xeyB1 GLN 309 HE21 0.03 0.02 -0.14 -0.04 6.97 6.83 1xeyB1 GLN 309 HE22 0.03 -0.07 -0.25 -0.04 7.69 7.36 1xeyB1 ILE 310 H 0.05 0.55 0.22 -0.55 8.25 8.52 1xeyB1 ILE 310 HA 0.01 0.13 0.80 -0.75 4.18 4.36 1xeyB1 ILE 310 HB -0.03 0.00 -0.10 -0.04 1.89 1.71 1xeyB1 ILE 310 HG12 -0.08 0.13 -0.20 -0.04 1.49 1.30 1xeyB1 ILE 310 HG13 -0.08 0.01 0.03 -0.04 1.21 1.14 1xeyB1 ILE 310 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.72 1xeyB1 ILE 310 HD13 -0.35 -0.01 -0.06 -0.04 0.88 0.42 1xeyB1 GLY 311 H 0.00 0.17 0.13 -0.55 8.43 8.18 1xeyB1 GLY 311 HA2 0.02 0.09 0.55 -0.51 4.01 4.15 1xeyB1 GLY 311 HA3 0.00 0.03 0.27 -0.51 4.01 3.80 1xeyB1 THR 312 H 0.10 0.60 0.26 -0.55 8.28 8.69 1xeyB1 THR 312 HA 0.14 0.21 1.04 -0.75 4.39 5.01 1xeyB1 THR 312 HB 0.16 -0.05 0.00 -0.04 4.32 4.38 1xeyB1 THR 312 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.04 1xeyB1 PHE 313 H 0.31 0.24 0.02 -0.55 8.34 8.35 1xeyB1 PHE 313 HA 0.11 0.20 0.73 -0.75 4.62 4.91 1xeyB1 PHE 313 HB2 -0.03 0.04 -0.28 -0.04 3.15 2.83 1xeyB1 PHE 313 HB3 0.09 -0.06 0.02 -0.04 3.06 3.07 1xeyB1 PHE 313 HD2 -0.11 0.01 -0.02 -0.04 7.28 7.13 1xeyB1 PHE 313 HE2 0.03 0.05 -0.06 -0.04 7.38 7.37 1xeyB1 PHE 313 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.16 1xeyB1 ALA 314 H 0.23 0.41 0.11 -0.55 8.40 8.61 1xeyB1 ALA 314 HA -0.04 -0.00 0.77 -0.75 4.34 4.32 1xeyB1 ALA 314 HB3 0.19 0.03 -0.13 -0.04 1.41 1.46 1xeyB1 ILE 315 H -0.04 -0.03 0.15 -0.55 8.25 7.78 1xeyB1 ILE 315 HA 0.07 0.23 0.78 -0.75 4.18 4.50 1xeyB1 ILE 315 HB 0.01 -0.16 0.13 -0.04 1.89 1.84 1xeyB1 ILE 315 HG12 0.19 0.09 -0.02 -0.04 1.49 1.71 1xeyB1 ILE 315 HG13 0.03 0.01 -0.16 -0.04 1.21 1.05 1xeyB1 ILE 315 HG23 0.08 0.01 -0.14 -0.04 0.93 0.84 1xeyB1 ILE 315 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.93 1xeyB1 ASN 316 H -0.01 -0.11 0.09 -0.55 8.53 7.96 1xeyB1 ASN 316 HA 0.06 0.09 0.56 -0.75 4.76 4.72 1xeyB1 ASN 316 HB2 -0.08 -0.03 -0.00 -0.04 2.88 2.73 1xeyB1 ASN 316 HB3 -0.01 0.11 -0.03 -0.04 2.79 2.81 1xeyB1 ASN 316 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.89 1xeyB1 ASN 316 HD22 -0.14 -0.06 0.06 -0.04 7.74 7.56 1xeyB1 PHE 317 H 0.18 0.08 0.01 -0.55 8.34 8.05 1xeyB1 PHE 317 HA 0.10 0.20 0.64 -0.75 4.62 4.81 1xeyB1 PHE 317 HB2 0.02 0.11 -0.03 -0.04 3.15 3.21 1xeyB1 PHE 317 HB3 0.03 -0.11 0.19 -0.04 3.06 3.13 1xeyB1 PHE 317 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.25 1xeyB1 PHE 317 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 1xeyB1 PHE 317 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1xeyB1 SER 318 H 0.39 0.12 0.11 -0.55 8.46 8.53 1xeyB1 SER 318 HA 0.03 -0.04 0.49 -0.75 4.49 4.21 1xeyB1 SER 318 HB2 0.14 0.02 0.10 -0.04 3.95 4.16 1xeyB1 SER 318 HB3 0.08 0.03 -0.01 -0.04 3.93 3.99 1xeyB1 ARG 319 H 0.05 0.17 0.26 -0.55 8.46 8.38 1xeyB1 ARG 319 HA -0.01 0.11 0.46 -0.75 4.34 4.15 1xeyB1 ARG 319 HB2 -0.08 0.02 0.12 -0.04 1.90 1.92 1xeyB1 ARG 319 HB3 -0.03 0.14 -0.29 -0.04 1.80 1.58 1xeyB1 ARG 319 HG2 0.04 -0.01 -0.16 -0.04 1.67 1.49 1xeyB1 ARG 319 HG3 -0.13 0.14 -0.24 -0.04 1.67 1.39 1xeyB1 ARG 319 HD2 -0.30 0.01 -0.09 -0.04 3.22 2.80 1xeyB1 ARG 319 HD3 -0.18 -0.05 -0.17 -0.04 3.22 2.78 1xeyB1 PRO 320 HA -0.04 0.33 0.60 -0.51 4.44 4.82 1xeyB1 PRO 320 HB2 -0.05 -0.17 0.10 -0.04 2.28 2.11 1xeyB1 PRO 320 HB3 -0.04 0.20 0.16 -0.04 2.02 2.30 1xeyB1 PRO 320 HG2 -0.07 0.02 0.13 -0.04 2.03 2.07 1xeyB1 PRO 320 HG3 -0.05 0.10 0.12 -0.04 2.03 2.16 1xeyB1 PRO 320 HD2 -0.07 0.09 0.24 -0.04 3.68 3.91 1xeyB1 PRO 320 HD3 -0.04 0.15 0.20 -0.04 3.65 3.93 1xeyB1 ALA 321 H -0.03 0.53 0.33 -0.55 8.40 8.67 1xeyB1 ALA 321 HA 0.13 0.15 0.79 -0.75 4.34 4.67 1xeyB1 ALA 321 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1xeyB1 GLY 322 H -0.03 0.19 -0.05 -0.55 8.43 7.99 1xeyB1 GLY 322 HA2 -0.01 0.08 0.30 -0.51 4.01 3.88 1xeyB1 GLY 322 HA3 -0.03 0.14 0.29 -0.51 4.01 3.89 1xeyB1 GLN 323 H -0.05 0.20 -0.31 -0.55 8.47 7.76 1xeyB1 GLN 323 HA -0.03 0.06 0.22 -0.75 4.36 3.86 1xeyB1 GLN 323 HB2 -0.12 0.09 -0.05 -0.04 2.15 2.03 1xeyB1 GLN 323 HB3 -0.08 -0.02 -0.24 -0.04 2.02 1.65 1xeyB1 GLN 323 HG2 -0.05 0.16 -0.42 -0.04 2.40 2.05 1xeyB1 GLN 323 HG3 -0.06 -0.09 -0.17 -0.04 2.39 2.02 1xeyB1 GLN 323 HE21 -0.07 -0.08 0.06 -0.04 6.97 6.83 1xeyB1 GLN 323 HE22 -0.07 0.44 0.11 -0.04 7.69 8.14 1xeyB1 VAL 324 H 0.00 0.21 -0.23 -0.55 8.24 7.67 1xeyB1 VAL 324 HA 0.13 0.07 0.55 -0.75 4.13 4.13 1xeyB1 VAL 324 HB 0.03 0.01 0.08 -0.04 2.12 2.21 1xeyB1 VAL 324 HG13 0.24 0.01 0.05 -0.04 0.97 1.23 1xeyB1 VAL 324 HG23 0.34 -0.00 -0.08 -0.04 0.95 1.17 1xeyB1 ILE 325 H 0.07 0.37 -0.24 -0.55 8.25 7.91 1xeyB1 ILE 325 HA 0.14 0.04 0.41 -0.75 4.18 4.02 1xeyB1 ILE 325 HB 0.04 0.12 0.12 -0.04 1.89 2.13 1xeyB1 ILE 325 HG12 0.07 -0.03 -0.01 -0.04 1.49 1.49 1xeyB1 ILE 325 HG13 0.08 -0.01 0.00 -0.04 1.21 1.24 1xeyB1 ILE 325 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1xeyB1 ILE 325 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 1xeyB1 ALA 326 H 0.03 0.71 -0.02 -0.55 8.40 8.58 1xeyB1 ALA 326 HA 0.08 -0.02 0.50 -0.75 4.34 4.15 1xeyB1 ALA 326 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1xeyB1 GLN 327 H 0.04 0.53 -0.26 -0.55 8.47 8.24 1xeyB1 GLN 327 HA -0.11 0.06 0.35 -0.75 4.36 3.91 1xeyB1 GLN 327 HB2 0.09 0.02 0.10 -0.04 2.15 2.32 1xeyB1 GLN 327 HB3 0.11 0.11 0.15 -0.04 2.02 2.35 1xeyB1 GLN 327 HG2 0.25 -0.03 -0.08 -0.04 2.40 2.50 1xeyB1 GLN 327 HG3 -1.30 -0.02 -0.18 -0.04 2.39 0.85 1xeyB1 GLN 327 HE21 -0.01 0.38 -0.01 -0.04 6.97 7.29 1xeyB1 GLN 327 HE22 -0.29 -0.10 0.06 -0.04 7.69 7.32 1xeyB1 TYR 328 H 0.12 0.60 -0.16 -0.55 8.29 8.31 1xeyB1 TYR 328 HA -0.18 0.01 0.40 -0.75 4.56 4.03 1xeyB1 TYR 328 HB2 0.04 0.08 0.11 -0.04 3.06 3.25 1xeyB1 TYR 328 HB3 0.06 0.10 0.11 -0.04 2.98 3.21 1xeyB1 TYR 328 HD2 0.11 0.00 -0.03 -0.04 7.15 7.19 1xeyB1 TYR 328 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 1xeyB1 TYR 329 H 0.21 0.49 -0.22 -0.55 8.29 8.21 1xeyB1 TYR 329 HA -0.09 -0.01 0.46 -0.75 4.56 4.17 1xeyB1 TYR 329 HB2 0.01 -0.02 0.08 -0.04 3.06 3.09 1xeyB1 TYR 329 HB3 -0.00 0.14 0.17 -0.04 2.98 3.25 1xeyB1 TYR 329 HD2 -0.01 0.08 -0.04 -0.04 7.15 7.13 1xeyB1 TYR 329 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1xeyB1 GLU 330 H 0.03 0.55 -0.17 -0.55 8.60 8.47 1xeyB1 GLU 330 HA -0.28 -0.05 0.43 -0.75 4.29 3.64 1xeyB1 GLU 330 HB2 0.05 0.16 0.13 -0.04 2.09 2.39 1xeyB1 GLU 330 HB3 0.04 -0.02 0.02 -0.04 1.99 1.99 1xeyB1 GLU 330 HG2 0.15 0.11 0.05 -0.04 2.34 2.61 1xeyB1 GLU 330 HG3 0.05 0.16 -0.07 -0.04 2.34 2.44 1xeyB1 PHE 331 H 0.04 0.53 -0.12 -0.55 8.34 8.24 1xeyB1 PHE 331 HA 0.14 0.00 0.44 -0.75 4.62 4.45 1xeyB1 PHE 331 HB2 -0.04 0.12 0.18 -0.04 3.15 3.37 1xeyB1 PHE 331 HB3 -0.02 -0.05 -0.04 -0.04 3.06 2.91 1xeyB1 PHE 331 HD2 0.11 -0.05 -0.06 -0.04 7.28 7.23 1xeyB1 PHE 331 HE2 -0.20 0.02 -0.04 -0.04 7.38 7.13 1xeyB1 PHE 331 HZ -0.15 -0.05 -0.08 -0.04 7.32 6.99 1xeyB1 LEU 332 H -0.14 0.58 -0.04 -0.55 8.37 8.22 1xeyB1 LEU 332 HA -0.07 0.04 0.57 -0.75 4.35 4.14 1xeyB1 LEU 332 HB2 -0.24 0.04 0.13 -0.04 1.64 1.53 1xeyB1 LEU 332 HB3 -0.13 -0.04 -0.03 -0.04 1.64 1.40 1xeyB1 LEU 332 HG -0.79 0.09 0.04 -0.04 1.64 0.94 1xeyB1 LEU 332 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.64 1xeyB1 LEU 332 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 1xeyB1 ARG 333 H -0.30 0.72 -0.04 -0.55 8.46 8.28 1xeyB1 ARG 333 HA -0.15 0.02 0.40 -0.75 4.34 3.86 1xeyB1 ARG 333 HB2 -0.79 -0.03 0.10 -0.04 1.90 1.15 1xeyB1 ARG 333 HB3 -0.62 0.04 0.10 -0.04 1.80 1.28 1xeyB1 ARG 333 HG2 -0.11 0.00 0.06 -0.04 1.67 1.59 1xeyB1 ARG 333 HG3 -0.18 -0.10 -0.00 -0.04 1.67 1.35 1xeyB1 ARG 333 HD2 -0.16 -0.04 -0.09 -0.04 3.22 2.90 1xeyB1 ARG 333 HD3 -0.11 0.08 -0.43 -0.04 3.22 2.72 1xeyB1 LEU 334 H -0.06 0.56 -0.08 -0.55 8.37 8.24 1xeyB1 LEU 334 HA -0.05 0.11 0.88 -0.75 4.35 4.54 1xeyB1 LEU 334 HB2 -0.04 0.23 0.14 -0.04 1.64 1.92 1xeyB1 LEU 334 HB3 -0.12 -0.21 -0.03 -0.04 1.64 1.25 1xeyB1 LEU 334 HG -0.16 -0.05 -0.06 -0.04 1.64 1.33 1xeyB1 LEU 334 HD13 -0.43 0.00 -0.08 -0.04 0.93 0.38 1xeyB1 LEU 334 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1xeyB1 GLY 335 H 0.09 0.42 0.00 -0.55 8.43 8.41 1xeyB1 GLY 335 HA2 0.07 0.19 0.41 -0.51 4.01 4.17 1xeyB1 GLY 335 HA3 0.05 0.00 0.53 -0.51 4.01 4.09 1xeyB1 ARG 336 H 0.08 0.18 0.19 -0.55 8.46 8.35 1xeyB1 ARG 336 HA 0.26 0.09 0.34 -0.75 4.34 4.27 1xeyB1 ARG 336 HB2 0.10 -0.05 0.20 -0.04 1.90 2.10 1xeyB1 ARG 336 HB3 0.18 0.00 0.04 -0.04 1.80 1.98 1xeyB1 ARG 336 HG2 0.23 0.05 0.03 -0.04 1.67 1.95 1xeyB1 ARG 336 HG3 0.07 -0.04 0.08 -0.04 1.67 1.75 1xeyB1 ARG 336 HD2 0.05 -0.03 0.05 -0.04 3.22 3.24 1xeyB1 ARG 336 HD3 0.07 0.00 0.03 -0.04 3.22 3.28 1xeyB1 GLU 337 H 0.07 0.07 -0.05 -0.55 8.60 8.14 1xeyB1 GLU 337 HA 0.07 0.06 0.40 -0.75 4.29 4.06 1xeyB1 GLU 337 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1xeyB1 GLU 337 HB3 0.03 0.09 0.15 -0.04 1.99 2.23 1xeyB1 GLU 337 HG2 0.02 0.00 -0.25 -0.04 2.34 2.07 1xeyB1 GLU 337 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1xeyB1 GLY 338 H 0.03 0.73 -0.11 -0.55 8.43 8.54 1xeyB1 GLY 338 HA2 -0.02 -0.03 0.44 -0.51 4.01 3.89 1xeyB1 GLY 338 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 1xeyB1 TYR 339 H 0.07 0.65 -0.16 -0.55 8.29 8.30 1xeyB1 TYR 339 HA -0.19 -0.00 0.47 -0.75 4.56 4.09 1xeyB1 TYR 339 HB2 -0.93 0.09 0.08 -0.04 3.06 2.26 1xeyB1 TYR 339 HB3 -1.59 0.01 -0.09 -0.04 2.98 1.27 1xeyB1 TYR 339 HD2 -0.19 0.17 -0.01 -0.04 7.15 7.08 1xeyB1 TYR 339 HE2 0.12 0.03 -0.12 -0.04 6.85 6.83 1xeyB1 THR 340 H 0.01 0.62 -0.19 -0.55 8.28 8.18 1xeyB1 THR 340 HA 0.17 -0.02 0.42 -0.75 4.39 4.21 1xeyB1 THR 340 HB 0.09 0.13 0.20 -0.04 4.32 4.69 1xeyB1 THR 340 HG23 0.12 -0.02 -0.05 -0.04 1.22 1.23 1xeyB1 LYS 341 H 0.03 0.49 -0.08 -0.55 8.42 8.31 1xeyB1 LYS 341 HA 0.04 -0.00 0.44 -0.75 4.32 4.05 1xeyB1 LYS 341 HB2 -0.00 0.11 0.20 -0.04 1.87 2.13 1xeyB1 LYS 341 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1xeyB1 LYS 341 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 1xeyB1 LYS 341 HG3 0.03 0.06 0.09 -0.04 1.46 1.60 1xeyB1 LYS 341 HD2 0.01 0.08 -0.08 -0.04 1.69 1.66 1xeyB1 LYS 341 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 1xeyB1 LYS 341 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 1xeyB1 LYS 341 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1xeyB1 VAL 342 H -0.03 0.61 -0.09 -0.55 8.24 8.18 1xeyB1 VAL 342 HA -0.00 -0.04 0.47 -0.75 4.13 3.80 1xeyB1 VAL 342 HB -0.10 0.15 0.20 -0.04 2.12 2.32 1xeyB1 VAL 342 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 1xeyB1 VAL 342 HG23 -0.07 0.00 0.05 -0.04 0.95 0.89 1xeyB1 GLN 343 H 0.08 0.74 0.00 -0.55 8.47 8.75 1xeyB1 GLN 343 HA 0.15 0.00 0.47 -0.75 4.36 4.22 1xeyB1 GLN 343 HB2 0.27 0.03 0.12 -0.04 2.15 2.53 1xeyB1 GLN 343 HB3 0.28 -0.08 0.12 -0.04 2.02 2.30 1xeyB1 GLN 343 HG2 0.17 0.35 0.16 -0.04 2.40 3.03 1xeyB1 GLN 343 HG3 0.40 0.01 0.12 -0.04 2.39 2.88 1xeyB1 GLN 343 HE21 0.51 0.22 0.22 -0.04 6.97 7.88 1xeyB1 GLN 343 HE22 0.56 0.18 0.21 -0.04 7.69 8.60 1xeyB1 ASN 344 H 0.14 0.71 -0.05 -0.55 8.53 8.79 1xeyB1 ASN 344 HA 0.21 -0.01 0.49 -0.75 4.76 4.70 1xeyB1 ASN 344 HB2 0.07 0.13 0.19 -0.04 2.88 3.23 1xeyB1 ASN 344 HB3 0.07 -0.08 -0.01 -0.04 2.79 2.72 1xeyB1 ASN 344 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1xeyB1 ASN 344 HD22 0.05 -0.05 -0.03 -0.04 7.74 7.67 1xeyB1 ALA 345 H 0.06 0.52 -0.23 -0.55 8.40 8.20 1xeyB1 ALA 345 HA 0.02 -0.03 0.43 -0.75 4.34 4.00 1xeyB1 ALA 345 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1xeyB1 SER 346 H 0.06 0.42 -0.13 -0.55 8.46 8.26 1xeyB1 SER 346 HA 0.04 0.02 0.45 -0.75 4.49 4.25 1xeyB1 SER 346 HB2 -0.00 0.12 0.22 -0.04 3.95 4.25 1xeyB1 SER 346 HB3 -0.06 0.08 0.07 -0.04 3.93 3.99 1xeyB1 TYR 347 H 0.13 0.52 -0.02 -0.55 8.29 8.38 1xeyB1 TYR 347 HA 0.01 0.01 0.51 -0.75 4.56 4.33 1xeyB1 TYR 347 HB2 0.02 0.06 0.20 -0.04 3.06 3.29 1xeyB1 TYR 347 HB3 0.00 0.01 0.06 -0.04 2.98 3.01 1xeyB1 TYR 347 HD2 -0.00 0.15 -0.16 -0.04 7.15 7.10 1xeyB1 TYR 347 HE2 -0.06 0.04 -0.31 -0.04 6.85 6.47 1xeyB1 GLN 348 H 0.11 0.65 -0.11 -0.55 8.47 8.58 1xeyB1 GLN 348 HA 0.06 0.01 0.51 -0.75 4.36 4.18 1xeyB1 GLN 348 HB2 0.03 0.13 0.22 -0.04 2.15 2.49 1xeyB1 GLN 348 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1xeyB1 GLN 348 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.35 1xeyB1 GLN 348 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 1xeyB1 GLN 348 HE21 0.05 -0.04 0.03 -0.04 6.97 6.96 1xeyB1 GLN 348 HE22 0.08 0.09 0.07 -0.04 7.69 7.88 1xeyB1 VAL 349 H 0.03 0.50 -0.13 -0.55 8.24 8.10 1xeyB1 VAL 349 HA 0.02 -0.06 0.41 -0.75 4.13 3.75 1xeyB1 VAL 349 HB 0.02 0.17 0.17 -0.04 2.12 2.44 1xeyB1 VAL 349 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 1xeyB1 VAL 349 HG23 -0.10 0.05 0.04 -0.04 0.95 0.90 1xeyB1 ALA 350 H 0.05 0.56 -0.12 -0.55 8.40 8.34 1xeyB1 ALA 350 HA 0.04 -0.01 0.32 -0.75 4.34 3.94 1xeyB1 ALA 350 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 1xeyB1 ALA 351 H 0.06 0.61 -0.10 -0.55 8.40 8.43 1xeyB1 ALA 351 HA -0.02 0.11 0.52 -0.75 4.34 4.20 1xeyB1 ALA 351 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1xeyB1 TYR 352 H 0.13 0.55 -0.12 -0.55 8.29 8.29 1xeyB1 TYR 352 HA -0.06 -0.01 0.53 -0.75 4.56 4.26 1xeyB1 TYR 352 HB2 -0.05 -0.03 0.11 -0.04 3.06 3.05 1xeyB1 TYR 352 HB3 -0.06 0.15 0.19 -0.04 2.98 3.22 1xeyB1 TYR 352 HD2 -0.08 0.04 -0.02 -0.04 7.15 7.05 1xeyB1 TYR 352 HE2 -0.08 -0.02 -0.13 -0.04 6.85 6.58 1xeyB1 LEU 353 H -0.01 0.55 -0.18 -0.55 8.37 8.19 1xeyB1 LEU 353 HA -0.40 -0.00 0.43 -0.75 4.35 3.63 1xeyB1 LEU 353 HB2 -0.03 0.14 0.09 -0.04 1.64 1.80 1xeyB1 LEU 353 HB3 -0.12 -0.05 -0.06 -0.04 1.64 1.36 1xeyB1 LEU 353 HG 0.03 0.08 -0.01 -0.04 1.64 1.70 1xeyB1 LEU 353 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.87 1xeyB1 LEU 353 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 1xeyB1 ALA 354 H -0.10 0.69 -0.04 -0.55 8.40 8.39 1xeyB1 ALA 354 HA -0.14 -0.00 0.48 -0.75 4.34 3.93 1xeyB1 ALA 354 HB3 -0.25 0.01 0.16 -0.04 1.41 1.29 1xeyB1 ASP 355 H -0.19 0.60 -0.09 -0.55 8.40 8.18 1xeyB1 ASP 355 HA -0.20 -0.01 0.42 -0.75 4.63 4.08 1xeyB1 ASP 355 HB2 -0.11 0.38 0.25 -0.04 2.71 3.19 1xeyB1 ASP 355 HB3 -0.13 0.03 0.05 -0.04 2.70 2.61 1xeyB1 GLU 356 H -0.30 0.44 -0.23 -0.55 8.60 7.97 1xeyB1 GLU 356 HA -0.16 0.05 0.42 -0.75 4.29 3.85 1xeyB1 GLU 356 HB2 -0.45 0.05 0.09 -0.04 2.09 1.74 1xeyB1 GLU 356 HB3 -0.26 -0.06 -0.00 -0.04 1.99 1.64 1xeyB1 GLU 356 HG2 -0.49 0.17 0.07 -0.04 2.34 2.05 1xeyB1 GLU 356 HG3 -0.88 -0.07 -0.02 -0.04 2.34 1.33 1xeyB1 ILE 357 H -0.24 0.64 -0.06 -0.55 8.25 8.05 1xeyB1 ILE 357 HA -0.21 0.03 0.46 -0.75 4.18 3.71 1xeyB1 ILE 357 HB -0.25 0.13 0.10 -0.04 1.89 1.83 1xeyB1 ILE 357 HG12 -1.04 -0.05 -0.03 -0.04 1.49 0.33 1xeyB1 ILE 357 HG13 -0.45 -0.03 0.01 -0.04 1.21 0.70 1xeyB1 ILE 357 HG23 -0.73 -0.02 -0.14 -0.04 0.93 -0.01 1xeyB1 ILE 357 HD13 -0.37 -0.01 -0.11 -0.04 0.88 0.35 1xeyB1 ALA 358 H -0.08 0.37 -0.42 -0.55 8.40 7.73 1xeyB1 ALA 358 HA 0.33 -0.01 0.32 -0.75 4.34 4.22 1xeyB1 ALA 358 HB3 -0.12 0.06 0.09 -0.04 1.41 1.40 1xeyB1 LYS 359 H -0.03 0.27 -0.32 -0.55 8.42 7.78 1xeyB1 LYS 359 HA -0.02 0.06 0.52 -0.75 4.32 4.13 1xeyB1 LYS 359 HB2 -0.03 0.11 0.02 -0.04 1.87 1.93 1xeyB1 LYS 359 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.79 1xeyB1 LYS 359 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 1xeyB1 LYS 359 HG3 -0.05 0.02 0.06 -0.04 1.46 1.45 1xeyB1 LYS 359 HD2 -0.07 0.12 0.07 -0.04 1.69 1.77 1xeyB1 LYS 359 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 1xeyB1 LYS 359 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 1xeyB1 LYS 359 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1xeyB1 LEU 360 H 0.06 0.51 -0.43 -0.55 8.37 7.96 1xeyB1 LEU 360 HA 0.04 0.13 0.72 -0.75 4.35 4.49 1xeyB1 LEU 360 HB2 0.26 0.10 0.04 -0.04 1.64 2.00 1xeyB1 LEU 360 HB3 0.19 -0.07 0.08 -0.04 1.64 1.80 1xeyB1 LEU 360 HG 0.01 0.21 -0.01 -0.04 1.64 1.81 1xeyB1 LEU 360 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.89 1xeyB1 LEU 360 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1xeyB1 GLY 361 H -0.16 0.39 -0.07 -0.55 8.43 8.04 1xeyB1 GLY 361 HA2 -0.20 0.09 0.50 -0.51 4.01 3.90 1xeyB1 GLY 361 HA3 -0.64 0.00 0.19 -0.51 4.01 3.05 1xeyB1 PRO 362 HA -0.17 0.16 0.55 -0.51 4.44 4.47 1xeyB1 PRO 362 HB2 -0.09 -0.05 0.23 -0.04 2.28 2.33 1xeyB1 PRO 362 HB3 -0.11 0.05 0.11 -0.04 2.02 2.03 1xeyB1 PRO 362 HG2 -0.15 -0.03 0.13 -0.04 2.03 1.94 1xeyB1 PRO 362 HG3 -0.13 0.03 0.08 -0.04 2.03 1.97 1xeyB1 PRO 362 HD2 -0.29 0.11 0.13 -0.04 3.68 3.59 1xeyB1 PRO 362 HD3 -0.17 0.17 0.18 -0.04 3.65 3.79 1xeyB1 TYR 363 H -0.15 0.47 0.21 -0.55 8.29 8.27 1xeyB1 TYR 363 HA -0.03 0.22 0.98 -0.75 4.56 4.98 1xeyB1 TYR 363 HB2 -0.20 0.02 -0.07 -0.04 3.06 2.77 1xeyB1 TYR 363 HB3 -0.43 -0.02 -0.14 -0.04 2.98 2.35 1xeyB1 TYR 363 HD2 -0.04 0.07 -0.31 -0.04 7.15 6.83 1xeyB1 TYR 363 HE2 0.14 0.04 -0.19 -0.04 6.85 6.81 1xeyB1 GLU 364 H 0.07 0.60 0.24 -0.55 8.60 8.96 1xeyB1 GLU 364 HA 0.15 0.18 0.98 -0.75 4.29 4.85 1xeyB1 GLU 364 HB2 0.06 -0.02 -0.02 -0.04 2.09 2.07 1xeyB1 GLU 364 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 1xeyB1 GLU 364 HG2 0.08 0.08 -0.28 -0.04 2.34 2.18 1xeyB1 GLU 364 HG3 0.09 0.02 0.05 -0.04 2.34 2.46 1xeyB1 PHE 365 H 0.38 0.18 0.13 -0.55 8.34 8.48 1xeyB1 PHE 365 HA 0.12 0.15 0.87 -0.75 4.62 5.01 1xeyB1 PHE 365 HB2 0.03 -0.02 0.06 -0.04 3.15 3.17 1xeyB1 PHE 365 HB3 0.04 0.01 -0.11 -0.04 3.06 2.96 1xeyB1 PHE 365 HD2 0.03 0.05 -0.03 -0.04 7.28 7.28 1xeyB1 PHE 365 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.16 1xeyB1 PHE 365 HZ -0.34 -0.01 -0.19 -0.04 7.32 6.74 1xeyB1 ILE 366 H 0.11 0.58 0.39 -0.55 8.25 8.78 1xeyB1 ILE 366 HA 0.10 0.11 0.77 -0.75 4.18 4.40 1xeyB1 ILE 366 HB 0.04 0.07 0.03 -0.04 1.89 1.98 1xeyB1 ILE 366 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 1xeyB1 ILE 366 HG13 0.05 0.03 -0.27 -0.04 1.21 0.97 1xeyB1 ILE 366 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1xeyB1 ILE 366 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 1xeyB1 CYS 367 H 0.16 0.42 0.31 -0.55 8.50 8.84 1xeyB1 CYS 367 HA 0.05 0.08 0.73 -0.75 4.58 4.70 1xeyB1 CYS 367 HB2 0.03 0.10 -0.15 -0.04 2.97 2.91 1xeyB1 CYS 367 HB3 0.05 -0.03 0.05 -0.04 2.97 3.00 1xeyB1 THR 368 H 0.03 0.08 0.10 -0.55 8.28 7.94 1xeyB1 THR 368 HA 0.04 0.26 1.07 -0.75 4.39 5.01 1xeyB1 THR 368 HB -0.13 0.04 0.15 -0.04 4.32 4.34 1xeyB1 THR 368 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 1xeyB1 GLY 369 H 0.02 0.09 0.06 -0.55 8.43 8.04 1xeyB1 GLY 369 HA2 0.08 0.14 0.32 -0.51 4.01 4.04 1xeyB1 GLY 369 HA3 0.07 0.06 0.38 -0.51 4.01 4.01 1xeyB1 ARG 370 H 0.01 -0.07 -0.14 -0.55 8.46 7.71 1xeyB1 ARG 370 HA -0.03 0.26 0.81 -0.75 4.34 4.62 1xeyB1 ARG 370 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 1xeyB1 ARG 370 HB3 -0.03 -0.09 0.02 -0.04 1.80 1.66 1xeyB1 ARG 370 HG2 -0.03 0.02 0.02 -0.04 1.67 1.64 1xeyB1 ARG 370 HG3 -0.02 0.12 -0.08 -0.04 1.67 1.65 1xeyB1 ARG 370 HD2 -0.03 0.06 -0.04 -0.04 3.22 3.17 1xeyB1 ARG 370 HD3 -0.01 -0.10 -0.05 -0.04 3.22 3.01 1xeyB1 PRO 371 HA -0.56 0.23 0.45 -0.51 4.44 4.06 1xeyB1 PRO 371 HB2 -0.30 0.13 -0.07 -0.04 2.28 2.01 1xeyB1 PRO 371 HB3 -1.12 0.03 0.06 -0.04 2.02 0.94 1xeyB1 PRO 371 HG2 -0.19 0.02 0.10 -0.04 2.03 1.92 1xeyB1 PRO 371 HG3 -0.34 0.07 0.09 -0.04 2.03 1.81 1xeyB1 PRO 371 HD2 -0.13 0.04 0.25 -0.04 3.68 3.79 1xeyB1 PRO 371 HD3 -0.24 0.31 0.22 -0.04 3.65 3.90 1xeyB1 ASP 372 H -0.06 0.09 -0.17 -0.55 8.40 7.71 1xeyB1 ASP 372 HA 0.12 0.17 0.59 -0.75 4.63 4.74 1xeyB1 ASP 372 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1xeyB1 ASP 372 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 1xeyB1 GLU 373 H -0.02 0.25 -0.46 -0.55 8.60 7.82 1xeyB1 GLU 373 HA 0.26 0.20 0.89 -0.75 4.29 4.89 1xeyB1 GLU 373 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1xeyB1 GLU 373 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 1xeyB1 GLU 373 HG2 0.07 0.01 0.05 -0.04 2.34 2.43 1xeyB1 GLU 373 HG3 0.10 0.03 -0.11 -0.04 2.34 2.32 1xeyB1 GLY 374 H -0.30 0.45 0.05 -0.55 8.43 8.08 1xeyB1 GLY 374 HA2 -2.05 -0.10 0.41 -0.51 4.01 1.76 1xeyB1 GLY 374 HA3 -0.57 0.12 0.50 -0.51 4.01 3.55 1xeyB1 ILE 375 H -0.38 0.54 0.25 -0.55 8.25 8.11 1xeyB1 ILE 375 HA -0.28 0.14 0.49 -0.75 4.18 3.77 1xeyB1 ILE 375 HB -0.48 0.05 0.03 -0.04 1.89 1.45 1xeyB1 ILE 375 HG12 -0.16 0.07 0.05 -0.04 1.49 1.41 1xeyB1 ILE 375 HG13 -0.19 0.06 -0.48 -0.04 1.21 0.57 1xeyB1 ILE 375 HG23 -0.24 -0.02 -0.09 -0.04 0.93 0.53 1xeyB1 ILE 375 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1xeyB1 PRO 376 HA -0.26 0.08 0.53 -0.51 4.44 4.28 1xeyB1 PRO 376 HB2 -0.18 0.15 0.25 -0.04 2.28 2.46 1xeyB1 PRO 376 HB3 -0.51 0.02 -0.22 -0.04 2.02 1.28 1xeyB1 PRO 376 HG2 -0.34 0.08 0.12 -0.04 2.03 1.85 1xeyB1 PRO 376 HG3 -1.50 0.04 0.05 -0.04 2.03 0.58 1xeyB1 PRO 376 HD2 -0.66 0.08 0.11 -0.04 3.68 3.17 1xeyB1 PRO 376 HD3 -0.81 0.06 0.18 -0.04 3.65 3.04 1xeyB1 ALA 377 H -0.08 0.43 0.29 -0.55 8.40 8.50 1xeyB1 ALA 377 HA -0.07 0.30 0.91 -0.75 4.34 4.73 1xeyB1 ALA 377 HB3 -0.10 -0.01 -0.18 -0.04 1.41 1.08 1xeyB1 VAL 378 H 0.01 0.65 0.29 -0.55 8.24 8.64 1xeyB1 VAL 378 HA 0.12 0.22 0.82 -0.75 4.13 4.54 1xeyB1 VAL 378 HB 0.11 -0.06 0.13 -0.04 2.12 2.25 1xeyB1 VAL 378 HG13 0.26 -0.00 -0.09 -0.04 0.97 1.10 1xeyB1 VAL 378 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1xeyB1 CYS 379 H 0.20 0.57 0.35 -0.55 8.50 9.06 1xeyB1 CYS 379 HA -0.06 0.42 1.14 -0.75 4.58 5.33 1xeyB1 CYS 379 HB2 0.03 0.07 -0.10 -0.04 2.97 2.93 1xeyB1 CYS 379 HB3 0.05 -0.17 0.18 -0.04 2.97 2.99 1xeyB1 PHE 380 H -0.45 0.52 0.40 -0.55 8.34 8.26 1xeyB1 PHE 380 HA -0.27 0.09 1.02 -0.75 4.62 4.70 1xeyB1 PHE 380 HB2 -0.90 0.07 -0.08 -0.04 3.15 2.19 1xeyB1 PHE 380 HB3 -0.99 0.00 -0.34 -0.04 3.06 1.69 1xeyB1 PHE 380 HD2 -0.44 -0.01 -0.34 -0.04 7.28 6.46 1xeyB1 PHE 380 HE2 -0.46 -0.00 -0.20 -0.04 7.38 6.68 1xeyB1 PHE 380 HZ -0.10 0.01 -0.15 -0.04 7.32 7.04 1xeyB1 LYS 381 H -0.03 0.65 0.38 -0.55 8.42 8.86 1xeyB1 LYS 381 HA -0.16 0.16 0.99 -0.75 4.32 4.56 1xeyB1 LYS 381 HB2 -0.06 0.06 0.21 -0.04 1.87 2.04 1xeyB1 LYS 381 HB3 -0.11 0.01 0.04 -0.04 1.79 1.69 1xeyB1 LYS 381 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 1xeyB1 LYS 381 HG3 0.00 -0.00 -0.11 -0.04 1.46 1.31 1xeyB1 LYS 381 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1xeyB1 LYS 381 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 1xeyB1 LYS 381 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1xeyB1 LYS 381 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1xeyB1 LEU 382 H -0.00 0.10 0.20 -0.55 8.37 8.12 1xeyB1 LEU 382 HA 0.19 0.17 0.71 -0.75 4.35 4.67 1xeyB1 LEU 382 HB2 -0.01 -0.07 0.18 -0.04 1.64 1.69 1xeyB1 LEU 382 HB3 -0.01 0.15 0.10 -0.04 1.64 1.84 1xeyB1 LEU 382 HG 0.05 -0.12 0.08 -0.04 1.64 1.61 1xeyB1 LEU 382 HD13 -0.10 0.01 0.11 -0.04 0.93 0.91 1xeyB1 LEU 382 HD23 0.20 0.02 -0.05 -0.04 0.89 1.02 1xeyB1 LYS 383 H 0.03 0.71 0.34 -0.55 8.42 8.95 1xeyB1 LYS 383 HA 0.02 -0.03 0.51 -0.75 4.32 4.06 1xeyB1 LYS 383 HB2 -0.00 0.19 -0.04 -0.04 1.87 1.98 1xeyB1 LYS 383 HB3 -0.01 0.01 -0.07 -0.04 1.79 1.68 1xeyB1 LYS 383 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1xeyB1 LYS 383 HG3 0.03 -0.04 -0.08 -0.04 1.46 1.33 1xeyB1 LYS 383 HD2 -0.01 -0.00 -0.10 -0.04 1.69 1.54 1xeyB1 LYS 383 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1xeyB1 LYS 383 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.89 1xeyB1 LYS 383 HE3 0.05 0.04 -0.26 -0.04 2.99 2.78 1xeyB1 ASP 384 H 0.00 0.07 0.13 -0.55 8.40 8.05 1xeyB1 ASP 384 HA -0.01 0.00 0.34 -0.75 4.63 4.20 1xeyB1 ASP 384 HB2 0.00 -0.01 0.14 -0.04 2.71 2.79 1xeyB1 ASP 384 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.63 1xeyB1 GLY 385 H -0.01 0.09 0.18 -0.55 8.43 8.14 1xeyB1 GLY 385 HA2 -0.02 -0.00 0.34 -0.51 4.01 3.82 1xeyB1 GLY 385 HA3 -0.01 0.01 0.42 -0.51 4.01 3.92 1xeyB1 GLU 386 H -0.03 0.35 -0.03 -0.55 8.60 8.34 1xeyB1 GLU 386 HA -0.04 0.13 0.52 -0.75 4.29 4.14 1xeyB1 GLU 386 HB2 -0.06 0.00 0.04 -0.04 2.09 2.04 1xeyB1 GLU 386 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 1xeyB1 GLU 386 HG2 -0.03 0.11 -0.47 -0.04 2.34 1.91 1xeyB1 GLU 386 HG3 -0.04 -0.06 -0.05 -0.04 2.34 2.15 1xeyB1 ASP 387 H -0.05 0.24 -0.01 -0.55 8.40 8.03 1xeyB1 ASP 387 HA -0.10 0.19 0.72 -0.75 4.63 4.68 1xeyB1 ASP 387 HB2 -0.04 0.06 0.03 -0.04 2.71 2.71 1xeyB1 ASP 387 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 1xeyB1 PRO 388 HA -0.09 0.17 0.62 -0.51 4.44 4.63 1xeyB1 PRO 388 HB2 -0.21 0.08 0.11 -0.04 2.28 2.21 1xeyB1 PRO 388 HB3 -0.15 0.03 0.11 -0.04 2.02 1.98 1xeyB1 PRO 388 HG2 -1.20 0.04 0.00 -0.04 2.03 0.83 1xeyB1 PRO 388 HG3 -0.34 0.04 0.04 -0.04 2.03 1.73 1xeyB1 PRO 388 HD2 -0.31 0.15 0.20 -0.04 3.68 3.68 1xeyB1 PRO 388 HD3 -0.19 0.17 -0.11 -0.04 3.65 3.48 1xeyB1 GLY 389 H -0.14 -0.01 -0.40 -0.55 8.43 7.34 1xeyB1 GLY 389 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.68 1xeyB1 GLY 389 HA3 0.04 0.19 0.49 -0.51 4.01 4.22 1xeyB1 TYR 390 H -0.39 0.18 -0.09 -0.55 8.29 7.43 1xeyB1 TYR 390 HA 0.04 0.11 0.51 -0.75 4.56 4.47 1xeyB1 TYR 390 HB2 0.04 -0.04 0.07 -0.04 3.06 3.09 1xeyB1 TYR 390 HB3 0.04 0.17 -0.08 -0.04 2.98 3.08 1xeyB1 TYR 390 HD2 0.04 0.10 -0.42 -0.04 7.15 6.82 1xeyB1 TYR 390 HE2 0.11 0.03 -0.13 -0.04 6.85 6.82 1xeyB1 THR 391 H 0.18 0.10 0.16 -0.55 8.28 8.18 1xeyB1 THR 391 HA 0.03 0.28 0.86 -0.75 4.39 4.81 1xeyB1 THR 391 HB 0.09 0.01 0.21 -0.04 4.32 4.59 1xeyB1 THR 391 HG23 0.09 0.05 -0.02 -0.04 1.22 1.30 1xeyB1 LEU 392 H -0.08 0.22 0.13 -0.55 8.37 8.09 1xeyB1 LEU 392 HA 0.03 0.15 0.42 -0.75 4.35 4.19 1xeyB1 LEU 392 HB2 -0.36 -0.01 -0.01 -0.04 1.64 1.22 1xeyB1 LEU 392 HB3 -0.28 0.08 -0.04 -0.04 1.64 1.37 1xeyB1 LEU 392 HG -0.07 -0.06 0.01 -0.04 1.64 1.48 1xeyB1 LEU 392 HD13 -0.35 0.01 -0.13 -0.04 0.93 0.43 1xeyB1 LEU 392 HD23 0.08 0.02 -0.15 -0.04 0.89 0.81 1xeyB1 TYR 393 H -0.13 0.05 -0.18 -0.55 8.29 7.48 1xeyB1 TYR 393 HA 0.00 0.14 0.54 -0.75 4.56 4.49 1xeyB1 TYR 393 HB2 0.02 -0.05 0.04 -0.04 3.06 3.03 1xeyB1 TYR 393 HB3 0.02 0.08 -0.00 -0.04 2.98 3.03 1xeyB1 TYR 393 HD2 0.01 0.01 0.03 -0.04 7.15 7.15 1xeyB1 TYR 393 HE2 0.02 0.10 -0.07 -0.04 6.85 6.85 1xeyB1 ASP 394 H 0.16 0.06 -0.22 -0.55 8.40 7.85 1xeyB1 ASP 394 HA 0.08 0.08 0.41 -0.75 4.63 4.44 1xeyB1 ASP 394 HB2 0.14 0.13 0.12 -0.04 2.71 3.06 1xeyB1 ASP 394 HB3 0.09 0.11 0.06 -0.04 2.70 2.91 1xeyB1 LEU 395 H 0.03 0.24 -0.26 -0.55 8.37 7.84 1xeyB1 LEU 395 HA -0.14 0.08 0.49 -0.75 4.35 4.02 1xeyB1 LEU 395 HB2 -0.17 0.02 0.02 -0.04 1.64 1.47 1xeyB1 LEU 395 HB3 -0.07 0.06 0.08 -0.04 1.64 1.67 1xeyB1 LEU 395 HG -0.26 0.01 -0.17 -0.04 1.64 1.18 1xeyB1 LEU 395 HD13 -0.61 0.00 -0.04 -0.04 0.93 0.24 1xeyB1 LEU 395 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 1xeyB1 SER 396 H -0.02 0.55 -0.06 -0.55 8.46 8.38 1xeyB1 SER 396 HA -0.00 0.05 0.51 -0.75 4.49 4.30 1xeyB1 SER 396 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1xeyB1 SER 396 HB3 0.06 0.02 0.22 -0.04 3.93 4.19 1xeyB1 GLU 397 H 0.03 0.41 -0.29 -0.55 8.60 8.21 1xeyB1 GLU 397 HA 0.02 0.02 0.45 -0.75 4.29 4.03 1xeyB1 GLU 397 HB2 0.04 0.03 0.13 -0.04 2.09 2.25 1xeyB1 GLU 397 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 1xeyB1 GLU 397 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1xeyB1 GLU 397 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1xeyB1 ARG 398 H -0.04 0.45 -0.04 -0.55 8.46 8.27 1xeyB1 ARG 398 HA -0.09 0.02 0.48 -0.75 4.34 3.99 1xeyB1 ARG 398 HB2 -0.10 0.08 0.14 -0.04 1.90 1.97 1xeyB1 ARG 398 HB3 -0.12 -0.04 0.05 -0.04 1.80 1.66 1xeyB1 ARG 398 HG2 -0.07 0.23 0.12 -0.04 1.67 1.91 1xeyB1 ARG 398 HG3 -0.09 0.03 0.05 -0.04 1.67 1.62 1xeyB1 ARG 398 HD2 -0.16 -0.05 -0.01 -0.04 3.22 2.96 1xeyB1 ARG 398 HD3 -0.14 0.01 0.01 -0.04 3.22 3.06 1xeyB1 LEU 399 H -0.01 0.50 -0.21 -0.55 8.37 8.10 1xeyB1 LEU 399 HA 0.14 0.03 0.48 -0.75 4.35 4.24 1xeyB1 LEU 399 HB2 0.04 0.15 0.14 -0.04 1.64 1.93 1xeyB1 LEU 399 HB3 0.13 -0.08 0.01 -0.04 1.64 1.65 1xeyB1 LEU 399 HG -0.09 0.09 0.01 -0.04 1.64 1.61 1xeyB1 LEU 399 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1xeyB1 LEU 399 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 1xeyB1 ARG 400 H 0.05 0.38 -0.25 -0.55 8.46 8.09 1xeyB1 ARG 400 HA 0.09 0.19 0.45 -0.75 4.34 4.31 1xeyB1 ARG 400 HB2 0.05 0.10 0.19 -0.04 1.90 2.19 1xeyB1 ARG 400 HB3 0.02 0.10 0.13 -0.04 1.80 2.01 1xeyB1 ARG 400 HG2 0.03 -0.06 0.02 -0.04 1.67 1.61 1xeyB1 ARG 400 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 1xeyB1 ARG 400 HD2 0.03 -0.07 -0.04 -0.04 3.22 3.10 1xeyB1 ARG 400 HD3 0.05 0.05 -0.01 -0.04 3.22 3.27 1xeyB1 LEU 401 H 0.01 0.37 -0.28 -0.55 8.37 7.92 1xeyB1 LEU 401 HA -0.02 0.01 0.42 -0.75 4.35 4.00 1xeyB1 LEU 401 HB2 -0.03 0.23 0.10 -0.04 1.64 1.90 1xeyB1 LEU 401 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.55 1xeyB1 LEU 401 HG -0.05 0.11 0.12 -0.04 1.64 1.79 1xeyB1 LEU 401 HD13 -0.15 -0.01 0.06 -0.04 0.93 0.79 1xeyB1 LEU 401 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1xeyB1 ARG 402 H 0.07 0.37 -0.46 -0.55 8.46 7.89 1xeyB1 ARG 402 HA -0.05 0.16 0.89 -0.75 4.34 4.59 1xeyB1 ARG 402 HB2 0.26 0.12 0.11 -0.04 1.90 2.35 1xeyB1 ARG 402 HB3 -0.00 -0.07 0.17 -0.04 1.80 1.86 1xeyB1 ARG 402 HG2 0.05 -0.01 -0.20 -0.04 1.67 1.46 1xeyB1 ARG 402 HG3 0.15 -0.01 0.01 -0.04 1.67 1.78 1xeyB1 ARG 402 HD2 0.01 0.02 0.06 -0.04 3.22 3.27 1xeyB1 ARG 402 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1xeyB1 GLY 403 H -0.04 0.54 -0.17 -0.55 8.43 8.21 1xeyB1 GLY 403 HA2 -0.08 0.04 0.29 -0.51 4.01 3.75 1xeyB1 GLY 403 HA3 -0.22 0.03 0.48 -0.51 4.01 3.78 1xeyB1 TRP 404 H 0.03 0.23 -0.15 -0.55 7.97 7.53 1xeyB1 TRP 404 HA -0.03 0.20 0.54 -0.75 4.62 4.57 1xeyB1 TRP 404 HB2 -0.01 -0.01 -0.10 -0.04 3.23 3.06 1xeyB1 TRP 404 HB3 -0.04 -0.01 -0.12 -0.04 3.23 3.02 1xeyB1 TRP 404 HD1 0.00 0.11 0.05 -0.04 7.22 7.34 1xeyB1 TRP 404 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.15 1xeyB1 TRP 404 HE3 -0.16 0.18 0.06 -0.04 7.59 7.63 1xeyB1 TRP 404 HZ2 0.03 -0.06 -0.19 -0.04 7.44 7.17 1xeyB1 TRP 404 HZ3 -0.48 0.06 -0.00 -0.04 7.13 6.68 1xeyB1 TRP 404 HH2 -0.59 0.01 -0.01 -0.04 7.19 6.56 1xeyB1 GLN 405 H 0.16 0.54 0.30 -0.55 8.47 8.93 1xeyB1 GLN 405 HA 0.09 0.18 0.87 -0.75 4.36 4.74 1xeyB1 GLN 405 HB2 0.05 -0.17 0.37 -0.04 2.15 2.36 1xeyB1 GLN 405 HB3 0.05 -0.05 0.10 -0.04 2.02 2.08 1xeyB1 GLN 405 HG2 0.04 0.06 -0.03 -0.04 2.40 2.42 1xeyB1 GLN 405 HG3 0.04 0.12 -0.12 -0.04 2.39 2.39 1xeyB1 GLN 405 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1xeyB1 GLN 405 HE22 0.02 0.06 -0.04 -0.04 7.69 7.68 1xeyB1 VAL 406 H 0.07 0.30 -0.05 -0.55 8.24 8.02 1xeyB1 VAL 406 HA 0.01 0.22 0.78 -0.75 4.13 4.39 1xeyB1 VAL 406 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1xeyB1 VAL 406 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 1xeyB1 VAL 406 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.67 1xeyB1 PRO 407 HA 0.10 0.02 0.37 -0.51 4.44 4.43 1xeyB1 PRO 407 HB2 0.31 0.03 -0.06 -0.04 2.28 2.52 1xeyB1 PRO 407 HB3 0.10 -0.03 0.05 -0.04 2.02 2.10 1xeyB1 PRO 407 HG2 0.22 0.02 0.16 -0.04 2.03 2.39 1xeyB1 PRO 407 HG3 0.09 0.00 0.10 -0.04 2.03 2.19 1xeyB1 PRO 407 HD2 0.03 0.45 0.24 -0.04 3.68 4.35 1xeyB1 PRO 407 HD3 0.04 0.03 -0.02 -0.04 3.65 3.67 1xeyB1 ALA 408 H 0.11 0.18 0.27 -0.55 8.40 8.41 1xeyB1 ALA 408 HA -0.28 0.40 0.93 -0.75 4.34 4.64 1xeyB1 ALA 408 HB3 -0.31 -0.02 -0.06 -0.04 1.41 0.97 1xeyB1 PHE 409 H -0.57 0.66 0.34 -0.55 8.34 8.21 1xeyB1 PHE 409 HA 0.15 0.04 0.70 -0.75 4.62 4.76 1xeyB1 PHE 409 HB2 0.07 0.04 0.07 -0.04 3.15 3.29 1xeyB1 PHE 409 HB3 0.07 0.05 -0.16 -0.04 3.06 2.99 1xeyB1 PHE 409 HD2 0.04 0.10 -0.41 -0.04 7.28 6.97 1xeyB1 PHE 409 HE2 0.09 -0.03 -0.11 -0.04 7.38 7.29 1xeyB1 PHE 409 HZ 0.07 0.24 -0.02 -0.04 7.32 7.57 1xeyB1 THR 410 H 0.23 0.09 0.17 -0.55 8.28 8.22 1xeyB1 THR 410 HA -0.01 0.30 0.91 -0.75 4.39 4.84 1xeyB1 THR 410 HB 0.05 0.17 0.12 -0.04 4.32 4.62 1xeyB1 THR 410 HG23 0.13 -0.03 -0.03 -0.04 1.22 1.25 1xeyB1 LEU 411 H 0.00 0.45 0.26 -0.55 8.37 8.54 1xeyB1 LEU 411 HA 0.07 0.03 0.62 -0.75 4.35 4.32 1xeyB1 LEU 411 HB2 -0.01 0.20 0.08 -0.04 1.64 1.87 1xeyB1 LEU 411 HB3 -0.02 -0.13 0.06 -0.04 1.64 1.51 1xeyB1 LEU 411 HG -0.03 0.08 -0.04 -0.04 1.64 1.61 1xeyB1 LEU 411 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1xeyB1 LEU 411 HD23 0.16 -0.00 -0.11 -0.04 0.89 0.90 1xeyB1 GLY 412 H -0.17 0.02 0.03 -0.55 8.43 7.75 1xeyB1 GLY 412 HA2 -0.05 0.26 0.68 -0.51 4.01 4.39 1xeyB1 GLY 412 HA3 -0.13 -0.02 0.33 -0.51 4.01 3.68 1xeyB1 GLY 413 H -0.04 0.14 0.12 -0.55 8.43 8.10 1xeyB1 GLY 413 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 1xeyB1 GLY 413 HA3 -0.03 -0.00 0.49 -0.51 4.01 3.96 1xeyB1 GLU 414 H -0.03 0.85 0.32 -0.55 8.60 9.20 1xeyB1 GLU 414 HA -0.01 0.12 0.81 -0.75 4.29 4.45 1xeyB1 GLU 414 HB2 -0.02 0.12 0.21 -0.04 2.09 2.36 1xeyB1 GLU 414 HB3 -0.02 -0.05 0.25 -0.04 1.99 2.14 1xeyB1 GLU 414 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1xeyB1 GLU 414 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1xeyB1 ALA 415 H -0.02 0.58 -0.26 -0.55 8.40 8.15 1xeyB1 ALA 415 HA -0.01 0.16 0.83 -0.75 4.34 4.56 1xeyB1 ALA 415 HB3 -0.02 -0.01 -0.13 -0.04 1.41 1.20 1xeyB1 THR 416 H -0.01 0.18 -0.40 -0.55 8.28 7.50 1xeyB1 THR 416 HA 0.00 0.42 0.37 -0.75 4.39 4.42 1xeyB1 THR 416 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 1xeyB1 THR 416 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 1xeyB1 ASP 417 H -0.00 0.05 -0.48 -0.55 8.40 7.42 1xeyB1 ASP 417 HA 0.01 0.11 0.56 -0.75 4.63 4.56 1xeyB1 ASP 417 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.66 1xeyB1 ASP 417 HB3 -0.01 0.01 -0.12 -0.04 2.70 2.54 1xeyB1 ILE 418 H -0.01 0.44 -0.29 -0.55 8.25 7.84 1xeyB1 ILE 418 HA -0.04 0.10 0.58 -0.75 4.18 4.07 1xeyB1 ILE 418 HB -0.03 0.09 0.16 -0.04 1.89 2.07 1xeyB1 ILE 418 HG12 -0.02 0.05 -0.07 -0.04 1.49 1.41 1xeyB1 ILE 418 HG13 -0.01 -0.12 -0.13 -0.04 1.21 0.91 1xeyB1 ILE 418 HG23 -0.06 -0.00 -0.20 -0.04 0.93 0.62 1xeyB1 ILE 418 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1xeyB1 VAL 419 H -0.08 0.18 0.24 -0.55 8.24 8.02 1xeyB1 VAL 419 HA -0.17 0.23 0.81 -0.75 4.13 4.24 1xeyB1 VAL 419 HB -0.16 -0.06 0.22 -0.04 2.12 2.08 1xeyB1 VAL 419 HG13 -0.56 -0.03 -0.12 -0.04 0.97 0.21 1xeyB1 VAL 419 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 1xeyB1 VAL 420 H -0.47 0.62 0.32 -0.55 8.24 8.16 1xeyB1 VAL 420 HA -0.39 0.30 1.06 -0.75 4.13 4.35 1xeyB1 VAL 420 HB -0.37 0.02 0.10 -0.04 2.12 1.83 1xeyB1 VAL 420 HG13 -0.17 -0.02 -0.24 -0.04 0.97 0.50 1xeyB1 VAL 420 HG23 -0.76 0.03 -0.16 -0.04 0.95 0.02 1xeyB1 MET 421 H -0.71 0.50 0.39 -0.55 8.47 8.11 1xeyB1 MET 421 HA -0.40 0.34 1.02 -0.75 4.52 4.72 1xeyB1 MET 421 HB2 -0.49 -0.09 0.00 -0.04 2.15 1.54 1xeyB1 MET 421 HB3 -1.26 -0.04 0.09 -0.04 2.03 0.77 1xeyB1 MET 421 HG2 -0.35 -0.02 -0.32 -0.04 2.63 1.91 1xeyB1 MET 421 HG3 -0.20 0.18 -0.13 -0.04 2.56 2.37 1xeyB1 MET 421 HE3 -0.08 -0.01 -0.14 -0.04 2.10 1.83 1xeyB1 ARG 422 H -0.09 0.53 0.22 -0.55 8.46 8.57 1xeyB1 ARG 422 HA -0.08 0.30 1.14 -0.75 4.34 4.95 1xeyB1 ARG 422 HB2 0.11 -0.02 -0.13 -0.04 1.90 1.82 1xeyB1 ARG 422 HB3 0.27 -0.03 0.07 -0.04 1.80 2.06 1xeyB1 ARG 422 HG2 0.00 0.01 -0.35 -0.04 1.67 1.30 1xeyB1 ARG 422 HG3 0.05 -0.02 -0.17 -0.04 1.67 1.49 1xeyB1 ARG 422 HD2 0.12 -0.04 -0.21 -0.04 3.22 3.05 1xeyB1 ARG 422 HD3 0.31 0.08 -0.12 -0.04 3.22 3.44 1xeyB1 ILE 423 H -0.01 0.72 0.35 -0.55 8.25 8.77 1xeyB1 ILE 423 HA -0.07 0.26 1.06 -0.75 4.18 4.68 1xeyB1 ILE 423 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 1xeyB1 ILE 423 HG12 -0.05 0.03 -0.10 -0.04 1.49 1.34 1xeyB1 ILE 423 HG13 -0.01 -0.07 -0.39 -0.04 1.21 0.70 1xeyB1 ILE 423 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 1xeyB1 ILE 423 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 1xeyB1 MET 424 H -0.13 0.56 0.25 -0.55 8.47 8.60 1xeyB1 MET 424 HA -0.16 0.05 0.78 -0.75 4.52 4.43 1xeyB1 MET 424 HB2 -0.29 0.00 -0.09 -0.04 2.15 1.72 1xeyB1 MET 424 HB3 -0.19 0.00 -0.01 -0.04 2.03 1.79 1xeyB1 MET 424 HG2 -0.45 0.03 -0.12 -0.04 2.63 2.05 1xeyB1 MET 424 HG3 -0.18 -0.04 -0.25 -0.04 2.56 2.05 1xeyB1 MET 424 HE3 -0.72 -0.00 -0.22 -0.04 2.10 1.11 1xeyB1 CYS 425 H -0.03 0.63 0.25 -0.55 8.50 8.81 1xeyB1 CYS 425 HA 0.15 0.13 0.91 -0.75 4.58 5.02 1xeyB1 CYS 425 HB2 0.03 0.05 0.18 -0.04 2.97 3.18 1xeyB1 CYS 425 HB3 0.16 -0.02 0.08 -0.04 2.97 3.16 1xeyB1 ARG 426 H 0.06 0.22 0.01 -0.55 8.46 8.20 1xeyB1 ARG 426 HA 0.06 0.14 0.72 -0.75 4.34 4.51 1xeyB1 ARG 426 HB2 0.01 0.08 -0.11 -0.04 1.90 1.84 1xeyB1 ARG 426 HB3 -0.04 -0.08 -0.00 -0.04 1.80 1.63 1xeyB1 ARG 426 HG2 -0.23 -0.03 -0.21 -0.04 1.67 1.16 1xeyB1 ARG 426 HG3 -0.10 0.02 -0.26 -0.04 1.67 1.29 1xeyB1 ARG 426 HD2 -0.10 -0.00 -0.50 -0.04 3.22 2.58 1xeyB1 ARG 426 HD3 -0.08 0.08 -0.39 -0.04 3.22 2.79 1xeyB1 ARG 427 H 0.05 0.13 0.09 -0.55 8.46 8.18 1xeyB1 ARG 427 HA 0.05 0.00 0.54 -0.75 4.34 4.18 1xeyB1 ARG 427 HB2 0.07 0.06 0.12 -0.04 1.90 2.12 1xeyB1 ARG 427 HB3 0.11 0.01 0.10 -0.04 1.80 1.98 1xeyB1 ARG 427 HG2 0.09 -0.00 -0.22 -0.04 1.67 1.49 1xeyB1 ARG 427 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.63 1xeyB1 ARG 427 HD2 0.28 -0.07 -0.05 -0.04 3.22 3.34 1xeyB1 ARG 427 HD3 0.10 0.04 0.01 -0.04 3.22 3.33 1xeyB1 GLY 428 H -0.06 0.07 0.12 -0.55 8.43 8.02 1xeyB1 GLY 428 HA2 -0.23 -0.07 0.29 -0.51 4.01 3.48 1xeyB1 GLY 428 HA3 -0.05 0.14 0.51 -0.51 4.01 4.09 1xeyB1 PHE 429 H 0.18 0.28 -0.19 -0.55 8.34 8.06 1xeyB1 PHE 429 HA 0.30 0.16 0.72 -0.75 4.62 5.05 1xeyB1 PHE 429 HB2 0.07 0.08 -0.05 -0.04 3.15 3.21 1xeyB1 PHE 429 HB3 0.03 0.03 0.18 -0.04 3.06 3.27 1xeyB1 PHE 429 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.26 1xeyB1 PHE 429 HE2 -0.27 0.01 -0.12 -0.04 7.38 6.96 1xeyB1 PHE 429 HZ -0.35 -0.02 -0.02 -0.04 7.32 6.89 1xeyB1 GLU 430 H 0.12 0.13 -0.14 -0.55 8.60 8.16 1xeyB1 GLU 430 HA -0.07 0.16 0.28 -0.75 4.29 3.90 1xeyB1 GLU 430 HB2 -0.08 -0.01 0.13 -0.04 2.09 2.09 1xeyB1 GLU 430 HB3 -0.09 0.04 0.05 -0.04 1.99 1.96 1xeyB1 GLU 430 HG2 -0.01 -0.28 -0.08 -0.04 2.34 1.92 1xeyB1 GLU 430 HG3 -0.08 0.05 0.00 -0.04 2.34 2.27 1xeyB1 MET 431 H -0.12 0.18 0.16 -0.55 8.47 8.15 1xeyB1 MET 431 HA -0.23 0.14 0.46 -0.75 4.52 4.14 1xeyB1 MET 431 HB2 -0.16 0.06 0.16 -0.04 2.15 2.17 1xeyB1 MET 431 HB3 -0.15 -0.05 0.12 -0.04 2.03 1.91 1xeyB1 MET 431 HG2 -0.28 0.03 -0.00 -0.04 2.63 2.33 1xeyB1 MET 431 HG3 -0.38 -0.02 -0.10 -0.04 2.56 2.03 1xeyB1 MET 431 HE3 -0.15 0.03 -0.09 -0.04 2.10 1.85 1xeyB1 ASP 432 H -0.08 0.09 -0.15 -0.55 8.40 7.71 1xeyB1 ASP 432 HA -0.04 0.10 0.31 -0.75 4.63 4.24 1xeyB1 ASP 432 HB2 -0.04 0.01 0.08 -0.04 2.71 2.71 1xeyB1 ASP 432 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1xeyB1 PHE 433 H 0.08 0.13 -0.38 -0.55 8.34 7.61 1xeyB1 PHE 433 HA 0.10 0.07 0.40 -0.75 4.62 4.44 1xeyB1 PHE 433 HB2 -0.00 -0.14 0.04 -0.04 3.15 3.01 1xeyB1 PHE 433 HB3 -0.12 0.12 -0.06 -0.04 3.06 2.96 1xeyB1 PHE 433 HD2 0.29 -0.01 0.08 -0.04 7.28 7.60 1xeyB1 PHE 433 HE2 0.14 0.07 -0.02 -0.04 7.38 7.53 1xeyB1 PHE 433 HZ -0.01 -0.04 -0.13 -0.04 7.32 7.10 1xeyB1 ALA 434 H -0.30 0.51 -0.11 -0.55 8.40 7.95 1xeyB1 ALA 434 HA -0.47 0.06 0.51 -0.75 4.34 3.68 1xeyB1 ALA 434 HB3 -0.37 0.05 0.03 -0.04 1.41 1.07 1xeyB1 GLU 435 H -0.01 0.57 -0.16 -0.55 8.60 8.45 1xeyB1 GLU 435 HA 0.17 0.01 0.39 -0.75 4.29 4.11 1xeyB1 GLU 435 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 1xeyB1 GLU 435 HB3 0.03 0.13 0.15 -0.04 1.99 2.25 1xeyB1 GLU 435 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 1xeyB1 GLU 435 HG3 0.07 0.00 -0.22 -0.04 2.34 2.15 1xeyB1 LEU 436 H 0.15 0.30 -0.38 -0.55 8.37 7.89 1xeyB1 LEU 436 HA 0.16 -0.00 0.40 -0.75 4.35 4.16 1xeyB1 LEU 436 HB2 0.41 0.15 0.19 -0.04 1.64 2.34 1xeyB1 LEU 436 HB3 0.49 0.02 -0.03 -0.04 1.64 2.08 1xeyB1 LEU 436 HG 0.23 -0.00 0.02 -0.04 1.64 1.85 1xeyB1 LEU 436 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.00 1xeyB1 LEU 436 HD23 0.25 0.00 0.00 -0.04 0.89 1.10 1xeyB1 LEU 437 H -0.02 0.39 -0.09 -0.55 8.37 8.09 1xeyB1 LEU 437 HA -0.63 0.04 0.48 -0.75 4.35 3.48 1xeyB1 LEU 437 HB2 -1.40 0.03 0.11 -0.04 1.64 0.34 1xeyB1 LEU 437 HB3 -0.32 0.14 0.16 -0.04 1.64 1.59 1xeyB1 LEU 437 HG -0.39 -0.04 -0.29 -0.04 1.64 0.88 1xeyB1 LEU 437 HD13 -1.25 -0.00 -0.02 -0.04 0.93 -0.38 1xeyB1 LEU 437 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.57 1xeyB1 LEU 438 H -0.07 0.53 -0.25 -0.55 8.37 8.04 1xeyB1 LEU 438 HA -0.09 0.00 0.37 -0.75 4.35 3.88 1xeyB1 LEU 438 HB2 -0.12 0.03 0.05 -0.04 1.64 1.57 1xeyB1 LEU 438 HB3 -0.00 0.13 0.15 -0.04 1.64 1.88 1xeyB1 LEU 438 HG -0.05 -0.03 -0.14 -0.04 1.64 1.37 1xeyB1 LEU 438 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.56 1xeyB1 LEU 438 HD23 -0.17 -0.00 -0.05 -0.04 0.89 0.62 1xeyB1 GLU 439 H 0.05 0.59 -0.03 -0.55 8.60 8.67 1xeyB1 GLU 439 HA 0.06 -0.01 0.51 -0.75 4.29 4.09 1xeyB1 GLU 439 HB2 0.11 0.19 0.15 -0.04 2.09 2.50 1xeyB1 GLU 439 HB3 0.08 -0.05 -0.04 -0.04 1.99 1.94 1xeyB1 GLU 439 HG2 0.06 -0.05 0.05 -0.04 2.34 2.36 1xeyB1 GLU 439 HG3 0.07 0.10 0.05 -0.04 2.34 2.52 1xeyB1 ASP 440 H 0.08 0.48 -0.33 -0.55 8.40 8.09 1xeyB1 ASP 440 HA 0.10 0.01 0.53 -0.75 4.63 4.52 1xeyB1 ASP 440 HB2 0.08 0.16 0.19 -0.04 2.71 3.10 1xeyB1 ASP 440 HB3 0.17 -0.04 0.03 -0.04 2.70 2.82 1xeyB1 TYR 441 H 0.10 0.44 -0.15 -0.55 8.29 8.13 1xeyB1 TYR 441 HA -0.06 0.02 0.53 -0.75 4.56 4.30 1xeyB1 TYR 441 HB2 -0.13 0.09 0.10 -0.04 3.06 3.09 1xeyB1 TYR 441 HB3 -0.07 0.11 0.17 -0.04 2.98 3.15 1xeyB1 TYR 441 HD2 -0.06 0.03 -0.15 -0.04 7.15 6.93 1xeyB1 TYR 441 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 1xeyB1 LYS 442 H 0.13 0.62 -0.01 -0.55 8.42 8.60 1xeyB1 LYS 442 HA 0.10 0.04 0.35 -0.75 4.32 4.05 1xeyB1 LYS 442 HB2 0.06 0.09 0.16 -0.04 1.87 2.14 1xeyB1 LYS 442 HB3 0.05 -0.04 0.01 -0.04 1.79 1.77 1xeyB1 LYS 442 HG2 0.06 -0.00 0.02 -0.04 1.46 1.50 1xeyB1 LYS 442 HG3 0.07 0.14 0.05 -0.04 1.46 1.68 1xeyB1 LYS 442 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1xeyB1 LYS 442 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1xeyB1 LYS 442 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xeyB1 LYS 442 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1xeyB1 ALA 443 H 0.05 0.47 -0.25 -0.55 8.40 8.12 1xeyB1 ALA 443 HA 0.04 0.00 0.44 -0.75 4.34 4.07 1xeyB1 ALA 443 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1xeyB1 SER 444 H -0.03 0.54 -0.25 -0.55 8.46 8.17 1xeyB1 SER 444 HA -0.04 0.01 0.51 -0.75 4.49 4.21 1xeyB1 SER 444 HB2 -0.23 0.11 0.17 -0.04 3.95 3.95 1xeyB1 SER 444 HB3 -0.17 -0.11 0.03 -0.04 3.93 3.64 1xeyB1 LEU 445 H -0.11 0.54 -0.18 -0.55 8.37 8.06 1xeyB1 LEU 445 HA -0.22 -0.01 0.43 -0.75 4.35 3.80 1xeyB1 LEU 445 HB2 -0.02 0.12 0.13 -0.04 1.64 1.84 1xeyB1 LEU 445 HB3 -0.04 -0.01 0.01 -0.04 1.64 1.57 1xeyB1 LEU 445 HG -0.30 0.13 0.01 -0.04 1.64 1.44 1xeyB1 LEU 445 HD13 0.18 0.02 -0.05 -0.04 0.93 1.04 1xeyB1 LEU 445 HD23 -0.45 -0.03 -0.07 -0.04 0.89 0.30 1xeyB1 LYS 446 H 0.02 0.48 -0.09 -0.55 8.42 8.27 1xeyB1 LYS 446 HA 0.03 0.01 0.42 -0.75 4.32 4.04 1xeyB1 LYS 446 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 1xeyB1 LYS 446 HB3 0.07 0.06 0.08 -0.04 1.79 1.96 1xeyB1 LYS 446 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1xeyB1 LYS 446 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1xeyB1 LYS 446 HD2 0.06 0.00 -0.04 -0.04 1.69 1.67 1xeyB1 LYS 446 HD3 0.05 0.01 -0.16 -0.04 1.68 1.54 1xeyB1 LYS 446 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 1xeyB1 LYS 446 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1xeyB1 TYR 447 H 0.14 0.51 -0.16 -0.55 8.29 8.23 1xeyB1 TYR 447 HA 0.05 -0.00 0.43 -0.75 4.56 4.28 1xeyB1 TYR 447 HB2 -0.05 0.02 0.14 -0.04 3.06 3.13 1xeyB1 TYR 447 HB3 -0.07 0.15 0.15 -0.04 2.98 3.17 1xeyB1 TYR 447 HD2 -0.11 0.02 -0.15 -0.04 7.15 6.87 1xeyB1 TYR 447 HE2 -0.23 -0.02 -0.02 -0.04 6.85 6.55 1xeyB1 LEU 448 H 0.09 0.48 -0.18 -0.55 8.37 8.22 1xeyB1 LEU 448 HA 0.14 0.06 0.32 -0.75 4.35 4.12 1xeyB1 LEU 448 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1xeyB1 LEU 448 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 1xeyB1 LEU 448 HG 0.07 0.07 0.02 -0.04 1.64 1.75 1xeyB1 LEU 448 HD13 -0.26 -0.03 -0.19 -0.04 0.93 0.41 1xeyB1 LEU 448 HD23 0.11 -0.01 -0.00 -0.04 0.89 0.95 1xeyB1 SER 449 H 0.05 0.58 -0.16 -0.55 8.46 8.38 1xeyB1 SER 449 HA 0.08 0.06 0.57 -0.75 4.49 4.45 1xeyB1 SER 449 HB2 0.06 -0.07 0.13 -0.04 3.95 4.03 1xeyB1 SER 449 HB3 0.06 0.14 0.12 -0.04 3.93 4.20 1xeyB1 ASP 450 H 0.04 0.34 -0.51 -0.55 8.40 7.72 1xeyB1 ASP 450 HA -0.07 0.08 0.84 -0.75 4.63 4.72 1xeyB1 ASP 450 HB2 0.04 0.18 0.14 -0.04 2.71 3.03 1xeyB1 ASP 450 HB3 -0.22 -0.10 0.06 -0.04 2.70 2.40 1xeyB1 HIS 451 H 0.07 0.25 -0.27 -0.55 8.41 7.91 1xeyB1 HIS 451 HA -0.08 0.10 0.75 -0.75 4.63 4.65 1xeyB1 HIS 451 HB2 -0.18 -0.00 0.17 -0.04 3.26 3.21 1xeyB1 HIS 451 HB3 -0.07 -0.07 0.15 -0.04 3.20 3.17 1xeyB1 HIS 451 HD2 -0.10 -0.06 0.01 -0.04 6.97 6.77 1xeyB1 HIS 451 HE1 -0.38 -0.06 -0.03 -0.04 7.75 7.23 1xeyB1 PRO 452 HA 0.08 0.27 0.32 -0.51 4.44 4.61 1xeyB1 PRO 452 HB2 0.03 -0.07 0.10 -0.04 2.28 2.30 1xeyB1 PRO 452 HB3 0.05 0.14 0.07 -0.04 2.02 2.25 1xeyB1 PRO 452 HG2 0.00 -0.05 0.02 -0.04 2.03 1.96 1xeyB1 PRO 452 HG3 0.00 0.11 -0.04 -0.04 2.03 2.06 1xeyB1 PRO 452 HD2 -0.02 0.04 -0.04 -0.04 3.68 3.62 1xeyB1 PRO 452 HD3 -0.04 0.15 -0.46 -0.04 3.65 3.26