============================================================================= 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. TYR 8 0.840 41.651 34.410 57.381 -99.200 -91.000 TRP 30 1.040 56.749 49.023 66.881 -99.200 -91.000 TRP6 30 1.020 54.861 49.219 68.278 -99.200 -91.000 TYR 40 0.840 44.613 38.565 67.163 -99.200 -91.000 TYR 50 0.840 38.270 29.074 64.783 -99.200 -91.000 TRP 61 1.040 43.178 45.551 76.080 -99.200 -91.000 TRP6 61 1.020 43.061 47.823 75.441 -99.200 -91.000 HIS 63 0.900 49.453 38.320 73.274 -99.200 -91.000 PHE 65 1.000 45.248 47.997 69.705 -99.200 -91.000 PHE 94 1.000 50.149 51.612 70.369 -99.200 -91.000 PHE 101 1.000 41.788 47.546 65.603 -99.200 -91.000 TYR 102 0.840 40.100 48.198 70.288 -99.200 -91.000 TYR 118 0.840 32.320 39.245 74.888 -99.200 -91.000 HIS 122 0.900 36.872 42.537 74.733 -99.200 -91.000 HIS 126 0.900 39.887 46.182 75.940 -99.200 -91.000 TYR 133 0.840 44.840 52.719 79.122 -99.200 -91.000 TYR 143 0.840 34.287 55.773 73.825 -99.200 -91.000 TYR 144 0.840 35.761 52.512 81.131 -99.200 -91.000 HIS 146 0.900 26.932 55.382 75.342 -99.200 -91.000 TYR 158 0.840 28.054 46.947 85.774 -99.200 -91.000 HIS 171 0.900 37.514 58.595 98.673 -99.200 -91.000 PHE 176 1.000 26.515 52.398 91.782 -99.200 -91.000 TYR 177 0.840 30.039 52.961 88.448 -99.200 -91.000 TYR 178 0.840 36.551 48.903 93.143 -99.200 -91.000 PHE 186 1.000 27.621 35.162 82.736 -99.200 -91.000 PHE 188 1.000 37.509 42.704 85.633 -99.200 -91.000 TRP 213 1.040 30.027 62.514 111.508 -99.200 -91.000 TRP6 213 1.020 29.521 60.233 111.147 -99.200 -91.000 PHE 218 1.000 25.820 59.075 105.535 -99.200 -91.000 PHE 222 1.000 26.767 53.676 103.294 -99.200 -91.000 PHE 225 1.000 27.048 49.465 109.038 -99.200 -91.000 HIS 226 0.900 27.903 49.092 103.363 -99.200 -91.000 HIS 228 0.900 34.764 48.352 111.301 -99.200 -91.000 TYR 230 0.840 33.415 42.405 100.706 -99.200 -91.000 PHE 249 1.000 20.225 58.592 104.844 -99.200 -91.000 PHE 254 1.000 14.685 64.686 107.547 -99.200 -91.000 PHE 258 1.000 23.505 62.322 102.090 -99.200 -91.000 HIS 265 0.900 26.407 56.270 93.156 -99.200 -91.000 PHE 272 1.000 28.420 43.835 97.218 -99.200 -91.000 HIS 275 0.900 22.216 38.674 96.447 -99.200 -91.000 HIS 276 0.900 29.374 39.398 100.792 -99.200 -91.000 PHE 280 1.000 16.956 37.459 95.149 -99.200 -91.000 HIS 287 0.900 20.890 29.163 103.559 -99.200 -91.000 TYR 289 0.840 22.601 33.086 108.007 -99.200 -91.000 TRP 297 1.040 20.121 39.650 108.559 -99.200 -91.000 TRP6 297 1.020 19.787 39.856 106.224 -99.200 -91.000 PHE 304 1.000 17.147 48.419 102.916 -99.200 -91.000 PHE 307 1.000 21.342 55.075 106.249 -99.200 -91.000 TYR 324 0.840 7.282 68.131 98.913 -99.200 -91.000 TYR 327 0.840 16.101 65.463 98.790 -99.200 -91.000 TRP 338 1.040 16.766 43.118 98.874 -99.200 -91.000 TRP6 338 1.020 16.912 43.166 101.236 -99.200 -91.000 PHE 346 1.000 8.103 43.435 104.257 -99.200 -91.000 TYR 356 0.840 10.341 53.514 113.982 -99.200 -91.000 TRP 358 1.040 6.090 49.227 107.714 -99.200 -91.000 TRP6 358 1.020 7.377 49.179 105.728 -99.200 -91.000 TRP 360 1.040 7.284 58.660 109.516 -99.200 -91.000 TRP6 360 1.020 9.252 57.775 110.488 -99.200 -91.000 PHE 368 1.000 3.643 59.749 95.548 -99.200 -91.000 HIS 369 0.900 -3.800 64.501 95.892 -99.200 -91.000 HIS 371 0.900 -6.956 59.451 91.190 -99.200 -91.000 PHE 386 1.000 17.588 52.110 80.055 -99.200 -91.000 PHE 391 1.000 22.615 45.492 93.331 -99.200 -91.000 PHE 398 1.000 16.225 45.994 87.611 -99.200 -91.000 PHE 403 1.000 15.631 47.260 81.740 -99.200 -91.000 HIS 407 0.900 12.347 58.677 74.285 -99.200 -91.000 TRP 426 1.040 3.993 42.209 96.434 -99.200 -91.000 TRP6 426 1.020 5.365 41.928 98.336 -99.200 -91.000 PHE 446 1.000 -1.576 52.973 98.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ya0A1 MET 1 HA -0.02 0.06 0.23 -0.75 4.52 4.04 1ya0A1 MET 1 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1ya0A1 MET 1 HB3 -0.02 0.12 0.10 -0.04 2.03 2.19 1ya0A1 MET 1 HG2 -0.05 0.05 0.04 -0.04 2.63 2.63 1ya0A1 MET 1 HG3 -0.06 -0.49 -0.15 -0.04 2.56 1.82 1ya0A1 MET 1 HE3 -0.03 -0.00 0.00 -0.04 2.10 2.03 1ya0A1 SER 2 H -0.04 0.21 0.13 -0.55 8.46 8.21 1ya0A1 SER 2 HA -0.21 0.02 0.34 -0.75 4.49 3.89 1ya0A1 SER 2 HB2 -0.06 0.03 0.14 -0.04 3.95 4.03 1ya0A1 SER 2 HB3 -0.01 0.03 0.17 -0.04 3.93 4.07 1ya0A1 LEU 3 H -0.10 0.05 -0.99 -0.55 8.37 6.78 1ya0A1 LEU 3 HA -0.13 0.14 0.73 -0.75 4.35 4.34 1ya0A1 LEU 3 HB2 -0.08 0.06 0.01 -0.04 1.64 1.58 1ya0A1 LEU 3 HB3 -0.08 0.03 0.03 -0.04 1.64 1.58 1ya0A1 LEU 3 HG -0.05 -0.07 -0.06 -0.04 1.64 1.41 1ya0A1 LEU 3 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1ya0A1 LEU 3 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1ya0A1 GLN 4 H -0.17 0.65 0.14 -0.55 8.47 8.55 1ya0A1 GLN 4 HA -0.30 0.09 0.53 -0.75 4.36 3.93 1ya0A1 GLN 4 HB2 -0.19 0.03 0.12 -0.04 2.15 2.07 1ya0A1 GLN 4 HB3 -0.22 0.12 0.06 -0.04 2.02 1.94 1ya0A1 GLN 4 HG2 -0.26 0.06 0.00 -0.04 2.40 2.16 1ya0A1 GLN 4 HG3 -1.44 -0.04 -0.07 -0.04 2.39 0.79 1ya0A1 GLN 4 HE21 -0.23 0.01 0.00 -0.04 6.97 6.71 1ya0A1 GLN 4 HE22 -1.03 0.01 -0.00 -0.04 7.69 6.62 1ya0A1 SER 5 H -0.27 0.27 -0.24 -0.55 8.46 7.67 1ya0A1 SER 5 HA 0.02 0.09 0.38 -0.75 4.49 4.23 1ya0A1 SER 5 HB2 -1.01 0.09 0.03 -0.04 3.95 3.02 1ya0A1 SER 5 HB3 -0.48 0.00 -0.08 -0.04 3.93 3.34 1ya0A1 ALA 6 H -0.32 0.31 -0.21 -0.55 8.40 7.64 1ya0A1 ALA 6 HA 0.03 0.03 0.33 -0.75 4.34 3.98 1ya0A1 ALA 6 HB3 -0.06 0.07 0.10 -0.04 1.41 1.47 1ya0A1 GLN 7 H -0.14 0.25 -0.48 -0.55 8.47 7.55 1ya0A1 GLN 7 HA -0.01 0.02 0.43 -0.75 4.36 4.05 1ya0A1 GLN 7 HB2 -0.25 0.18 0.14 -0.04 2.15 2.18 1ya0A1 GLN 7 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 1ya0A1 GLN 7 HG2 -0.05 -0.03 0.03 -0.04 2.40 2.31 1ya0A1 GLN 7 HG3 -0.10 0.08 0.07 -0.04 2.39 2.40 1ya0A1 GLN 7 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.86 1ya0A1 GLN 7 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.59 1ya0A1 TYR 8 H -0.09 0.46 -0.05 -0.55 8.29 8.06 1ya0A1 TYR 8 HA 0.03 0.02 0.44 -0.75 4.56 4.30 1ya0A1 TYR 8 HB2 0.04 -0.01 0.20 -0.04 3.06 3.25 1ya0A1 TYR 8 HB3 0.08 -0.04 -0.01 -0.04 2.98 2.97 1ya0A1 TYR 8 HD2 0.02 -0.06 -0.09 -0.04 7.15 6.98 1ya0A1 TYR 8 HE2 0.01 0.00 -0.07 -0.04 6.85 6.76 1ya0A1 LEU 9 H 0.18 0.92 -0.13 -0.55 8.37 8.80 1ya0A1 LEU 9 HA 0.23 0.02 0.49 -0.75 4.35 4.33 1ya0A1 LEU 9 HB2 0.23 0.10 0.09 -0.04 1.64 2.01 1ya0A1 LEU 9 HB3 0.20 -0.02 -0.09 -0.04 1.64 1.68 1ya0A1 LEU 9 HG 0.89 -0.04 -0.20 -0.04 1.64 2.24 1ya0A1 LEU 9 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 1ya0A1 LEU 9 HD23 0.29 -0.02 -0.09 -0.04 0.89 1.03 1ya0A1 ARG 10 H 0.10 0.72 0.06 -0.55 8.46 8.78 1ya0A1 ARG 10 HA 0.07 0.01 0.49 -0.75 4.34 4.16 1ya0A1 ARG 10 HB2 0.04 0.07 0.16 -0.04 1.90 2.13 1ya0A1 ARG 10 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 1ya0A1 ARG 10 HG2 0.05 -0.06 0.05 -0.04 1.67 1.68 1ya0A1 ARG 10 HG3 0.06 0.31 0.15 -0.04 1.67 2.15 1ya0A1 ARG 10 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ya0A1 ARG 10 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1ya0A1 GLN 11 H 0.09 0.50 -0.27 -0.55 8.47 8.24 1ya0A1 GLN 11 HA 0.03 0.00 0.36 -0.75 4.36 4.00 1ya0A1 GLN 11 HB2 0.13 0.13 0.18 -0.04 2.15 2.55 1ya0A1 GLN 11 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.94 1ya0A1 GLN 11 HG2 0.05 -0.07 0.03 -0.04 2.40 2.37 1ya0A1 GLN 11 HG3 0.07 0.11 0.07 -0.04 2.39 2.61 1ya0A1 GLN 11 HE21 0.17 -0.03 -0.06 -0.04 6.97 7.02 1ya0A1 GLN 11 HE22 0.08 -0.02 -0.06 -0.04 7.69 7.65 1ya0A1 ALA 12 H 0.08 0.31 -0.37 -0.55 8.40 7.88 1ya0A1 ALA 12 HA -0.09 0.01 0.41 -0.75 4.34 3.92 1ya0A1 ALA 12 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 1ya0A1 GLU 13 H 0.07 0.59 -0.06 -0.55 8.60 8.65 1ya0A1 GLU 13 HA 0.04 -0.02 0.45 -0.75 4.29 4.01 1ya0A1 GLU 13 HB2 0.04 0.15 0.14 -0.04 2.09 2.38 1ya0A1 GLU 13 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1ya0A1 GLU 13 HG2 0.09 0.15 0.09 -0.04 2.34 2.63 1ya0A1 GLU 13 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 1ya0A1 VAL 14 H 0.01 0.42 -0.49 -0.55 8.24 7.62 1ya0A1 VAL 14 HA -0.02 -0.00 0.41 -0.75 4.13 3.77 1ya0A1 VAL 14 HB -0.01 0.29 0.12 -0.04 2.12 2.48 1ya0A1 VAL 14 HG13 -0.02 -0.03 -0.02 -0.04 0.97 0.85 1ya0A1 VAL 14 HG23 0.01 0.13 0.05 -0.04 0.95 1.10 1ya0A1 LEU 15 H -0.05 0.36 -0.27 -0.55 8.37 7.86 1ya0A1 LEU 15 HA -0.08 0.08 0.66 -0.75 4.35 4.25 1ya0A1 LEU 15 HB2 -0.14 0.10 0.14 -0.04 1.64 1.69 1ya0A1 LEU 15 HB3 -0.13 -0.01 0.06 -0.04 1.64 1.53 1ya0A1 LEU 15 HG -0.07 0.22 0.01 -0.04 1.64 1.76 1ya0A1 LEU 15 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 1ya0A1 LEU 15 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1ya0A1 LYS 16 H -0.06 0.49 -0.01 -0.55 8.42 8.28 1ya0A1 LYS 16 HA -0.13 0.05 0.40 -0.75 4.32 3.88 1ya0A1 LYS 16 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 1ya0A1 LYS 16 HB3 -0.05 -0.03 0.22 -0.04 1.79 1.89 1ya0A1 LYS 16 HG2 -0.44 -0.01 -0.10 -0.04 1.46 0.87 1ya0A1 LYS 16 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1ya0A1 LYS 16 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1ya0A1 LYS 16 HD3 0.33 -0.02 -0.00 -0.04 1.68 1.95 1ya0A1 LYS 16 HE2 0.35 -0.02 -0.04 -0.04 2.99 3.24 1ya0A1 LYS 16 HE3 0.14 -0.00 -0.04 -0.04 2.99 3.05 1ya0A1 ALA 17 H -0.07 0.43 0.04 -0.55 8.40 8.25 1ya0A1 ALA 17 HA -0.11 0.03 0.33 -0.75 4.34 3.83 1ya0A1 ALA 17 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1ya0A1 ASP 18 H -0.10 0.16 -1.17 -0.55 8.40 6.75 1ya0A1 ASP 18 HA -0.08 -0.04 0.45 -0.75 4.63 4.21 1ya0A1 ASP 18 HB2 -0.09 0.10 0.16 -0.04 2.71 2.83 1ya0A1 ASP 18 HB3 -0.11 -0.00 0.00 -0.04 2.70 2.55 1ya0A1 MET 19 H -0.16 0.66 -0.00 -0.55 8.47 8.42 1ya0A1 MET 19 HA -0.22 0.01 0.43 -0.75 4.52 3.98 1ya0A1 MET 19 HB2 -0.21 0.02 0.07 -0.04 2.15 1.99 1ya0A1 MET 19 HB3 -0.25 -0.05 0.15 -0.04 2.03 1.85 1ya0A1 MET 19 HG2 -0.17 0.35 0.27 -0.04 2.63 3.03 1ya0A1 MET 19 HG3 -0.17 -0.08 0.04 -0.04 2.56 2.30 1ya0A1 MET 19 HE3 -0.39 -0.00 0.04 -0.04 2.10 1.71 1ya0A1 THR 20 H -0.13 0.23 -0.78 -0.55 8.28 7.06 1ya0A1 THR 20 HA -0.11 0.11 0.69 -0.75 4.39 4.33 1ya0A1 THR 20 HB -0.08 0.18 0.10 -0.04 4.32 4.47 1ya0A1 THR 20 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.02 1ya0A1 ASP 21 H -0.10 0.18 -0.13 -0.55 8.40 7.80 1ya0A1 ASP 21 HA -0.06 -0.25 0.41 -0.75 4.63 3.97 1ya0A1 ASP 21 HB2 -0.08 0.31 0.39 -0.04 2.71 3.29 1ya0A1 ASP 21 HB3 -0.08 -0.05 0.14 -0.04 2.70 2.67 1ya0A1 SER 22 H -0.05 0.03 0.23 -0.55 8.46 8.13 1ya0A1 SER 22 HA -0.04 0.18 0.61 -0.75 4.49 4.49 1ya0A1 SER 22 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1ya0A1 SER 22 HB3 -0.03 0.07 0.10 -0.04 3.93 4.02 1ya0A1 LYS 23 H -0.04 -0.08 0.08 -0.55 8.42 7.83 1ya0A1 LYS 23 HA -0.02 0.20 0.70 -0.75 4.32 4.43 1ya0A1 LYS 23 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.84 1ya0A1 LYS 23 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1ya0A1 LYS 23 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.37 1ya0A1 LYS 23 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.29 1ya0A1 LYS 23 HD2 -0.02 0.01 0.00 -0.04 1.69 1.63 1ya0A1 LYS 23 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1ya0A1 LYS 23 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1ya0A1 LYS 23 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1ya0A1 LEU 24 H -0.05 0.15 -0.21 -0.55 8.37 7.72 1ya0A1 LEU 24 HA -0.03 0.07 0.74 -0.75 4.35 4.37 1ya0A1 LEU 24 HB2 -0.07 0.14 0.01 -0.04 1.64 1.67 1ya0A1 LEU 24 HB3 -0.05 -0.09 -0.08 -0.04 1.64 1.38 1ya0A1 LEU 24 HG -0.05 -0.12 -0.19 -0.04 1.64 1.24 1ya0A1 LEU 24 HD13 -0.06 0.03 -0.00 -0.04 0.93 0.86 1ya0A1 LEU 24 HD23 -0.03 0.05 -0.05 -0.04 0.89 0.82 1ya0A1 GLY 25 H -0.02 0.05 0.02 -0.55 8.43 7.93 1ya0A1 GLY 25 HA2 -0.01 0.15 0.14 -0.51 4.01 3.78 1ya0A1 GLY 25 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.78 1ya0A1 PRO 26 HA 0.04 0.23 0.67 -0.51 4.44 4.87 1ya0A1 PRO 26 HB2 0.07 0.04 0.04 -0.04 2.28 2.39 1ya0A1 PRO 26 HB3 0.03 0.08 0.10 -0.04 2.02 2.20 1ya0A1 PRO 26 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 1ya0A1 PRO 26 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1ya0A1 PRO 26 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 1ya0A1 PRO 26 HD3 0.01 0.21 0.13 -0.04 3.65 3.96 1ya0A1 ALA 27 H 0.05 0.16 -0.12 -0.55 8.40 7.94 1ya0A1 ALA 27 HA 0.29 0.08 0.81 -0.75 4.34 4.77 1ya0A1 ALA 27 HB3 0.10 0.05 0.06 -0.04 1.41 1.58 1ya0A1 GLU 28 H 0.00 -0.26 -0.06 -0.55 8.60 7.74 1ya0A1 GLU 28 HA 0.01 0.17 0.55 -0.75 4.29 4.27 1ya0A1 GLU 28 HB2 -0.02 -0.05 -0.09 -0.04 2.09 1.89 1ya0A1 GLU 28 HB3 -0.02 0.09 0.07 -0.04 1.99 2.09 1ya0A1 GLU 28 HG2 0.01 0.12 0.04 -0.04 2.34 2.47 1ya0A1 GLU 28 HG3 0.01 -0.11 -0.35 -0.04 2.34 1.85 1ya0A1 VAL 29 H -0.06 -0.47 -0.04 -0.55 8.24 7.13 1ya0A1 VAL 29 HA -0.21 0.26 0.48 -0.75 4.13 3.90 1ya0A1 VAL 29 HB -0.37 -0.04 -0.00 -0.04 2.12 1.67 1ya0A1 VAL 29 HG13 -0.67 0.02 -0.10 -0.04 0.97 0.18 1ya0A1 VAL 29 HG23 -0.16 0.05 -0.06 -0.04 0.95 0.74 1ya0A1 TRP 30 H -0.02 0.03 -0.04 -0.55 7.97 7.40 1ya0A1 TRP 30 HA -0.05 0.18 0.53 -0.75 4.62 4.52 1ya0A1 TRP 30 HB2 -0.03 -0.03 0.05 -0.04 3.23 3.18 1ya0A1 TRP 30 HB3 -0.02 0.06 -0.01 -0.04 3.23 3.22 1ya0A1 TRP 30 HD1 -0.04 0.10 0.22 -0.04 7.22 7.46 1ya0A1 TRP 30 HE1 -0.07 0.07 0.06 -0.04 10.20 10.23 1ya0A1 TRP 30 HE3 0.01 -0.07 0.04 -0.04 7.59 7.53 1ya0A1 TRP 30 HZ2 -0.19 0.03 -0.01 -0.04 7.44 7.23 1ya0A1 TRP 30 HZ3 0.13 0.07 0.01 -0.04 7.13 7.30 1ya0A1 TRP 30 HH2 -0.54 -0.00 -0.02 -0.04 7.19 6.59 1ya0A1 THR 31 H 0.11 0.05 -0.41 -0.55 8.28 7.48 1ya0A1 THR 31 HA 0.07 0.09 0.31 -0.75 4.39 4.11 1ya0A1 THR 31 HB 0.01 0.06 -0.10 -0.04 4.32 4.25 1ya0A1 THR 31 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1ya0A1 SER 32 H -0.05 0.05 -1.15 -0.55 8.46 6.75 1ya0A1 SER 32 HA -0.07 0.09 0.65 -0.75 4.49 4.41 1ya0A1 SER 32 HB2 -0.14 0.18 0.08 -0.04 3.95 4.03 1ya0A1 SER 32 HB3 -0.12 0.02 0.01 -0.04 3.93 3.80 1ya0A1 ARG 33 H -0.12 0.23 0.01 -0.55 8.46 8.03 1ya0A1 ARG 33 HA -0.17 0.08 0.44 -0.75 4.34 3.94 1ya0A1 ARG 33 HB2 -0.37 0.08 0.17 -0.04 1.90 1.74 1ya0A1 ARG 33 HB3 0.09 -0.00 0.17 -0.04 1.80 2.02 1ya0A1 ARG 33 HG2 -0.17 -0.09 0.07 -0.04 1.67 1.43 1ya0A1 ARG 33 HG3 -0.22 0.08 0.13 -0.04 1.67 1.62 1ya0A1 ARG 33 HD2 0.17 0.33 0.12 -0.04 3.22 3.80 1ya0A1 ARG 33 HD3 0.12 -0.07 0.03 -0.04 3.22 3.26 1ya0A1 GLN 34 H 0.02 0.51 -0.17 -0.55 8.47 8.28 1ya0A1 GLN 34 HA -0.05 0.07 0.38 -0.75 4.36 4.00 1ya0A1 GLN 34 HB2 0.06 0.11 0.08 -0.04 2.15 2.36 1ya0A1 GLN 34 HB3 0.01 0.05 -0.06 -0.04 2.02 1.97 1ya0A1 GLN 34 HG2 0.02 -0.00 -0.04 -0.04 2.40 2.34 1ya0A1 GLN 34 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.30 1ya0A1 GLN 34 HE21 0.05 0.01 -0.04 -0.04 6.97 6.95 1ya0A1 GLN 34 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 1ya0A1 ALA 35 H -0.05 0.24 -0.43 -0.55 8.40 7.61 1ya0A1 ALA 35 HA -0.05 0.02 0.35 -0.75 4.34 3.90 1ya0A1 ALA 35 HB3 -0.06 0.06 0.09 -0.04 1.41 1.46 1ya0A1 LEU 36 H -0.14 0.59 -0.16 -0.55 8.37 8.11 1ya0A1 LEU 36 HA -0.33 -0.02 0.37 -0.75 4.35 3.61 1ya0A1 LEU 36 HB2 -0.19 0.21 0.17 -0.04 1.64 1.79 1ya0A1 LEU 36 HB3 -0.24 0.03 -0.02 -0.04 1.64 1.37 1ya0A1 LEU 36 HG -0.21 -0.01 -0.11 -0.04 1.64 1.26 1ya0A1 LEU 36 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 1ya0A1 LEU 36 HD23 -0.88 -0.03 -0.03 -0.04 0.89 -0.08 1ya0A1 GLN 37 H -0.17 0.60 -0.18 -0.55 8.47 8.18 1ya0A1 GLN 37 HA -0.06 -0.04 0.31 -0.75 4.36 3.82 1ya0A1 GLN 37 HB2 -0.30 0.11 0.14 -0.04 2.15 2.06 1ya0A1 GLN 37 HB3 -0.15 0.21 0.17 -0.04 2.02 2.20 1ya0A1 GLN 37 HG2 -0.35 -0.03 -0.20 -0.04 2.40 1.78 1ya0A1 GLN 37 HG3 -0.98 -0.04 -0.01 -0.04 2.39 1.32 1ya0A1 GLN 37 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1ya0A1 GLN 37 HE22 0.12 -0.01 -0.08 -0.04 7.69 7.68 1ya0A1 ASP 38 H -0.05 0.56 -0.22 -0.55 8.40 8.14 1ya0A1 ASP 38 HA 0.08 0.01 0.43 -0.75 4.63 4.40 1ya0A1 ASP 38 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1ya0A1 ASP 38 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 1ya0A1 LEU 39 H -0.08 0.82 0.01 -0.55 8.37 8.56 1ya0A1 LEU 39 HA -0.13 -0.03 0.41 -0.75 4.35 3.84 1ya0A1 LEU 39 HB2 -0.12 0.09 0.12 -0.04 1.64 1.69 1ya0A1 LEU 39 HB3 -0.20 0.04 0.16 -0.04 1.64 1.60 1ya0A1 LEU 39 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 1ya0A1 LEU 39 HD13 -0.16 -0.03 0.06 -0.04 0.93 0.76 1ya0A1 LEU 39 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1ya0A1 TYR 40 H 0.00 0.86 -0.04 -0.55 8.29 8.55 1ya0A1 TYR 40 HA 0.06 -0.07 0.37 -0.75 4.56 4.17 1ya0A1 TYR 40 HB2 0.09 0.20 0.04 -0.04 3.06 3.35 1ya0A1 TYR 40 HB3 0.14 -0.09 -0.11 -0.04 2.98 2.88 1ya0A1 TYR 40 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.08 1ya0A1 TYR 40 HE2 0.10 0.04 -0.27 -0.04 6.85 6.68 1ya0A1 GLN 41 H 0.20 0.53 -0.30 -0.55 8.47 8.36 1ya0A1 GLN 41 HA 0.15 -0.03 0.36 -0.75 4.36 4.09 1ya0A1 GLN 41 HB2 0.35 0.03 0.09 -0.04 2.15 2.57 1ya0A1 GLN 41 HB3 0.15 0.13 0.16 -0.04 2.02 2.42 1ya0A1 GLN 41 HG2 0.04 0.00 -0.21 -0.04 2.40 2.19 1ya0A1 GLN 41 HG3 0.01 -0.05 0.01 -0.04 2.39 2.31 1ya0A1 GLN 41 HE21 0.12 -0.02 -0.06 -0.04 6.97 6.97 1ya0A1 GLN 41 HE22 0.25 0.04 -0.04 -0.04 7.69 7.90 1ya0A1 LYS 42 H 0.02 0.55 -0.19 -0.55 8.42 8.24 1ya0A1 LYS 42 HA -0.01 0.05 0.37 -0.75 4.32 3.98 1ya0A1 LYS 42 HB2 -0.12 0.04 0.09 -0.04 1.87 1.84 1ya0A1 LYS 42 HB3 -0.26 0.12 0.16 -0.04 1.79 1.77 1ya0A1 LYS 42 HG2 -0.29 -0.05 -0.19 -0.04 1.46 0.89 1ya0A1 LYS 42 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 1ya0A1 LYS 42 HD2 -0.07 -0.03 -0.04 -0.04 1.69 1.52 1ya0A1 LYS 42 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 1ya0A1 LYS 42 HE2 -0.42 0.06 -0.01 -0.04 2.99 2.59 1ya0A1 LYS 42 HE3 -1.53 -0.04 -0.03 -0.04 2.99 1.35 1ya0A1 MET 43 H 0.04 0.53 -0.15 -0.55 8.47 8.34 1ya0A1 MET 43 HA 0.14 -0.01 0.38 -0.75 4.52 4.28 1ya0A1 MET 43 HB2 0.17 0.10 0.11 -0.04 2.15 2.49 1ya0A1 MET 43 HB3 0.21 -0.10 -0.05 -0.04 2.03 2.05 1ya0A1 MET 43 HG2 0.20 -0.08 -0.03 -0.04 2.63 2.68 1ya0A1 MET 43 HG3 0.09 0.41 0.03 -0.04 2.56 3.05 1ya0A1 MET 43 HE3 0.41 0.00 -0.20 -0.04 2.10 2.27 1ya0A1 LEU 44 H 0.10 0.65 -0.07 -0.55 8.37 8.50 1ya0A1 LEU 44 HA 0.07 -0.10 0.27 -0.75 4.35 3.84 1ya0A1 LEU 44 HB2 0.07 0.18 0.07 -0.04 1.64 1.92 1ya0A1 LEU 44 HB3 0.04 -0.01 -0.01 -0.04 1.64 1.63 1ya0A1 LEU 44 HG 0.07 0.09 0.02 -0.04 1.64 1.79 1ya0A1 LEU 44 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1ya0A1 LEU 44 HD23 0.02 -0.07 -0.02 -0.04 0.89 0.79 1ya0A1 VAL 45 H 0.05 0.35 -0.61 -0.55 8.24 7.48 1ya0A1 VAL 45 HA 0.03 0.10 0.63 -0.75 4.13 4.14 1ya0A1 VAL 45 HB 0.02 0.07 0.07 -0.04 2.12 2.24 1ya0A1 VAL 45 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 1ya0A1 VAL 45 HG23 0.01 0.03 -0.03 -0.04 0.95 0.91 1ya0A1 THR 46 H 0.07 0.28 -0.14 -0.55 8.28 7.95 1ya0A1 THR 46 HA 0.06 0.14 0.80 -0.75 4.39 4.64 1ya0A1 THR 46 HB 0.11 0.29 0.15 -0.04 4.32 4.83 1ya0A1 THR 46 HG23 0.16 -0.05 -0.19 -0.04 1.22 1.10 1ya0A1 ASP 47 H 0.10 0.92 0.02 -0.55 8.40 8.90 1ya0A1 ASP 47 HA 0.08 0.12 0.64 -0.75 4.63 4.72 1ya0A1 ASP 47 HB2 0.08 0.14 -0.25 -0.04 2.71 2.64 1ya0A1 ASP 47 HB3 0.16 -0.06 0.12 -0.04 2.70 2.88 1ya0A1 LEU 48 H 0.06 0.32 -0.05 -0.55 8.37 8.16 1ya0A1 LEU 48 HA 0.07 0.08 0.40 -0.75 4.35 4.14 1ya0A1 LEU 48 HB2 0.05 0.30 0.15 -0.04 1.64 2.09 1ya0A1 LEU 48 HB3 0.05 -0.09 0.07 -0.04 1.64 1.63 1ya0A1 LEU 48 HG 0.05 -0.12 -0.13 -0.04 1.64 1.40 1ya0A1 LEU 48 HD13 0.04 0.02 0.11 -0.04 0.93 1.06 1ya0A1 LEU 48 HD23 0.04 0.05 -0.15 -0.04 0.89 0.79 1ya0A1 GLU 49 H 0.07 0.13 -0.22 -0.55 8.60 8.03 1ya0A1 GLU 49 HA 0.03 0.08 0.42 -0.75 4.29 4.06 1ya0A1 GLU 49 HB2 0.08 -0.08 0.10 -0.04 2.09 2.15 1ya0A1 GLU 49 HB3 0.04 0.06 -0.00 -0.04 1.99 2.05 1ya0A1 GLU 49 HG2 0.04 -0.02 0.07 -0.04 2.34 2.39 1ya0A1 GLU 49 HG3 0.04 0.07 0.05 -0.04 2.34 2.45 1ya0A1 TYR 50 H 0.18 0.11 -0.08 -0.55 8.29 7.94 1ya0A1 TYR 50 HA 0.02 0.06 0.39 -0.75 4.56 4.28 1ya0A1 TYR 50 HB2 0.03 -0.04 0.11 -0.04 3.06 3.12 1ya0A1 TYR 50 HB3 0.05 0.11 0.06 -0.04 2.98 3.16 1ya0A1 TYR 50 HD2 0.05 0.02 -0.10 -0.04 7.15 7.07 1ya0A1 TYR 50 HE2 0.05 0.03 -0.08 -0.04 6.85 6.81 1ya0A1 ALA 51 H 0.13 0.49 -0.43 -0.55 8.40 8.05 1ya0A1 ALA 51 HA 0.07 0.00 0.30 -0.75 4.34 3.95 1ya0A1 ALA 51 HB3 0.08 0.04 -0.07 -0.04 1.41 1.41 1ya0A1 LEU 52 H 0.01 0.74 0.09 -0.55 8.37 8.66 1ya0A1 LEU 52 HA -0.01 -0.10 0.46 -0.75 4.35 3.94 1ya0A1 LEU 52 HB2 -0.01 0.12 0.26 -0.04 1.64 1.96 1ya0A1 LEU 52 HB3 -0.06 0.01 0.01 -0.04 1.64 1.56 1ya0A1 LEU 52 HG 0.15 -0.04 0.08 -0.04 1.64 1.79 1ya0A1 LEU 52 HD13 0.06 0.08 0.10 -0.04 0.93 1.13 1ya0A1 LEU 52 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1ya0A1 ASP 53 H -0.09 0.48 -0.16 -0.55 8.40 8.09 1ya0A1 ASP 53 HA -0.09 0.05 0.40 -0.75 4.63 4.23 1ya0A1 ASP 53 HB2 -0.12 0.10 0.15 -0.04 2.71 2.79 1ya0A1 ASP 53 HB3 -0.24 0.04 0.05 -0.04 2.70 2.51 1ya0A1 LYS 54 H -0.23 0.40 -0.14 -0.55 8.42 7.89 1ya0A1 LYS 54 HA -0.11 0.06 0.41 -0.75 4.32 3.93 1ya0A1 LYS 54 HB2 -0.31 0.01 0.10 -0.04 1.87 1.63 1ya0A1 LYS 54 HB3 -0.10 0.01 0.04 -0.04 1.79 1.70 1ya0A1 LYS 54 HG2 0.06 -0.06 -0.02 -0.04 1.46 1.40 1ya0A1 LYS 54 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1ya0A1 LYS 54 HD2 -0.03 0.05 0.08 -0.04 1.69 1.76 1ya0A1 LYS 54 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.58 1ya0A1 LYS 54 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 1ya0A1 LYS 54 HE3 0.06 0.00 0.01 -0.04 2.99 3.03 1ya0A1 LYS 55 H -0.08 0.25 -0.89 -0.55 8.42 7.14 1ya0A1 LYS 55 HA -0.05 0.06 0.34 -0.75 4.32 3.92 1ya0A1 LYS 55 HB2 -0.02 0.25 0.10 -0.04 1.87 2.16 1ya0A1 LYS 55 HB3 -0.01 -0.20 0.21 -0.04 1.79 1.76 1ya0A1 LYS 55 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 1ya0A1 LYS 55 HG3 -0.03 0.24 -0.19 -0.04 1.46 1.43 1ya0A1 LYS 55 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1ya0A1 LYS 55 HD3 0.01 -0.10 0.02 -0.04 1.68 1.58 1ya0A1 LYS 55 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 1ya0A1 LYS 55 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 1ya0A1 VAL 56 H -0.08 0.60 -0.02 -0.55 8.24 8.19 1ya0A1 VAL 56 HA -0.39 0.08 0.31 -0.75 4.13 3.38 1ya0A1 VAL 56 HB -0.08 -0.09 0.03 -0.04 2.12 1.94 1ya0A1 VAL 56 HG13 -0.35 0.02 -0.12 -0.04 0.97 0.48 1ya0A1 VAL 56 HG23 0.01 0.09 0.03 -0.04 0.95 1.04 1ya0A1 GLU 57 H -0.09 0.15 -0.13 -0.55 8.60 7.97 1ya0A1 GLU 57 HA 0.03 0.08 0.29 -0.75 4.29 3.93 1ya0A1 GLU 57 HB2 -0.76 0.06 -0.06 -0.04 2.09 1.29 1ya0A1 GLU 57 HB3 -0.19 0.03 0.05 -0.04 1.99 1.85 1ya0A1 GLU 57 HG2 -0.09 -0.13 -0.15 -0.04 2.34 1.93 1ya0A1 GLU 57 HG3 -0.16 0.03 -0.09 -0.04 2.34 2.07 1ya0A1 GLN 58 H -0.03 0.20 -0.46 -0.55 8.47 7.64 1ya0A1 GLN 58 HA 0.33 0.07 0.61 -0.75 4.36 4.61 1ya0A1 GLN 58 HB2 0.05 0.18 0.11 -0.04 2.15 2.45 1ya0A1 GLN 58 HB3 0.14 -0.02 0.03 -0.04 2.02 2.13 1ya0A1 GLN 58 HG2 0.26 -0.00 -0.00 -0.04 2.40 2.61 1ya0A1 GLN 58 HG3 0.04 -0.10 -0.05 -0.04 2.39 2.24 1ya0A1 GLN 58 HE21 0.04 0.05 0.02 -0.04 6.97 7.04 1ya0A1 GLN 58 HE22 0.04 -0.06 0.01 -0.04 7.69 7.64 1ya0A1 ASP 59 H -0.06 0.55 0.09 -0.55 8.40 8.44 1ya0A1 ASP 59 HA -0.13 -0.01 0.54 -0.75 4.63 4.27 1ya0A1 ASP 59 HB2 -0.19 0.09 0.16 -0.04 2.71 2.73 1ya0A1 ASP 59 HB3 0.31 -0.06 0.03 -0.04 2.70 2.94 1ya0A1 LEU 60 H -0.08 0.75 -0.17 -0.55 8.37 8.32 1ya0A1 LEU 60 HA 0.52 0.03 0.34 -0.75 4.35 4.49 1ya0A1 LEU 60 HB2 -0.02 -0.04 -0.09 -0.04 1.64 1.45 1ya0A1 LEU 60 HB3 0.25 0.16 -0.01 -0.04 1.64 2.00 1ya0A1 LEU 60 HG 0.57 0.01 -0.28 -0.04 1.64 1.89 1ya0A1 LEU 60 HD13 0.35 -0.01 -0.02 -0.04 0.93 1.20 1ya0A1 LEU 60 HD23 0.42 -0.01 -0.14 -0.04 0.89 1.12 1ya0A1 TRP 61 H 0.44 0.30 -0.31 -0.55 7.97 7.86 1ya0A1 TRP 61 HA 0.40 0.09 0.50 -0.75 4.62 4.86 1ya0A1 TRP 61 HB2 -0.03 0.06 0.09 -0.04 3.23 3.32 1ya0A1 TRP 61 HB3 0.10 0.09 0.20 -0.04 3.23 3.57 1ya0A1 TRP 61 HD1 0.02 0.03 -0.07 -0.04 7.22 7.17 1ya0A1 TRP 61 HE1 0.05 0.02 -0.05 -0.04 10.20 10.19 1ya0A1 TRP 61 HE3 -0.36 0.05 -0.01 -0.04 7.59 7.23 1ya0A1 TRP 61 HZ2 0.18 0.03 -0.04 -0.04 7.44 7.56 1ya0A1 TRP 61 HZ3 -0.38 0.05 -0.07 -0.04 7.13 6.69 1ya0A1 TRP 61 HH2 -0.00 0.03 -0.07 -0.04 7.19 7.10 1ya0A1 ASN 62 H 0.16 0.64 0.04 -0.55 8.53 8.82 1ya0A1 ASN 62 HA -0.23 -0.03 0.54 -0.75 4.76 4.29 1ya0A1 ASN 62 HB2 -0.21 0.07 0.22 -0.04 2.88 2.92 1ya0A1 ASN 62 HB3 -0.13 0.00 0.02 -0.04 2.79 2.64 1ya0A1 ASN 62 HD21 0.25 -0.06 0.04 -0.04 7.03 7.22 1ya0A1 ASN 62 HD22 0.12 0.33 0.08 -0.04 7.74 8.22 1ya0A1 HIS 63 H -0.11 0.39 0.05 -0.55 8.41 8.19 1ya0A1 HIS 63 HA -0.05 0.06 0.47 -0.75 4.63 4.35 1ya0A1 HIS 63 HB2 0.11 0.23 0.14 -0.04 3.26 3.70 1ya0A1 HIS 63 HB3 -0.02 0.01 0.04 -0.04 3.20 3.19 1ya0A1 HIS 63 HD2 -0.01 0.01 -0.11 -0.04 6.97 6.82 1ya0A1 HIS 63 HE1 0.06 0.00 -0.00 -0.04 7.75 7.77 1ya0A1 ALA 64 H 0.11 0.26 -0.33 -0.55 8.40 7.89 1ya0A1 ALA 64 HA -0.18 0.14 0.77 -0.75 4.34 4.32 1ya0A1 ALA 64 HB3 -0.23 0.14 0.12 -0.04 1.41 1.40 1ya0A1 PHE 65 H -0.04 0.23 -0.29 -0.55 8.34 7.70 1ya0A1 PHE 65 HA 0.25 0.20 1.02 -0.75 4.62 5.33 1ya0A1 PHE 65 HB2 -0.71 0.06 0.19 -0.04 3.15 2.65 1ya0A1 PHE 65 HB3 -0.23 -0.05 -0.01 -0.04 3.06 2.72 1ya0A1 PHE 65 HD2 0.02 0.05 -0.00 -0.04 7.28 7.30 1ya0A1 PHE 65 HE2 -0.20 -0.03 -0.08 -0.04 7.38 7.04 1ya0A1 PHE 65 HZ -1.06 -0.03 -0.06 -0.04 7.32 6.13 1ya0A1 LYS 66 H -0.74 0.83 0.35 -0.55 8.42 8.30 1ya0A1 LYS 66 HA -0.37 -0.00 0.38 -0.75 4.32 3.57 1ya0A1 LYS 66 HB2 -0.90 0.12 0.12 -0.04 1.87 1.18 1ya0A1 LYS 66 HB3 -0.21 0.02 0.05 -0.04 1.79 1.61 1ya0A1 LYS 66 HG2 -0.28 -0.00 0.01 -0.04 1.46 1.14 1ya0A1 LYS 66 HG3 0.16 -0.00 -0.02 -0.04 1.46 1.56 1ya0A1 LYS 66 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1ya0A1 LYS 66 HD3 -0.06 -0.05 0.07 -0.04 1.68 1.60 1ya0A1 LYS 66 HE2 0.51 0.01 -0.04 -0.04 2.99 3.43 1ya0A1 LYS 66 HE3 0.30 0.00 -0.03 -0.04 2.99 3.22 1ya0A1 ASN 67 H -0.13 0.69 0.02 -0.55 8.53 8.56 1ya0A1 ASN 67 HA -0.06 0.00 0.39 -0.75 4.76 4.34 1ya0A1 ASN 67 HB2 -0.08 0.07 0.06 -0.04 2.88 2.89 1ya0A1 ASN 67 HB3 -0.07 -0.00 -0.01 -0.04 2.79 2.67 1ya0A1 ASN 67 HD21 0.05 -0.05 -0.07 -0.04 7.03 6.92 1ya0A1 ASN 67 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 1ya0A1 GLN 68 H -0.11 0.19 -0.36 -0.55 8.47 7.64 1ya0A1 GLN 68 HA -0.12 0.02 0.42 -0.75 4.36 3.92 1ya0A1 GLN 68 HB2 -0.23 0.16 0.06 -0.04 2.15 2.11 1ya0A1 GLN 68 HB3 -0.39 -0.06 -0.01 -0.04 2.02 1.52 1ya0A1 GLN 68 HG2 -0.09 -0.01 -0.01 -0.04 2.40 2.24 1ya0A1 GLN 68 HG3 -0.27 -0.03 -0.02 -0.04 2.39 2.03 1ya0A1 GLN 68 HE21 -0.17 0.87 0.23 -0.04 6.97 7.86 1ya0A1 GLN 68 HE22 -0.40 -0.13 0.03 -0.04 7.69 7.14 1ya0A1 ILE 69 H -0.06 0.75 -0.02 -0.55 8.25 8.37 1ya0A1 ILE 69 HA -0.06 -0.01 0.38 -0.75 4.18 3.74 1ya0A1 ILE 69 HB -0.11 0.04 0.08 -0.04 1.89 1.87 1ya0A1 ILE 69 HG12 0.37 -0.04 -0.04 -0.04 1.49 1.74 1ya0A1 ILE 69 HG13 0.31 0.20 0.01 -0.04 1.21 1.69 1ya0A1 ILE 69 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.53 1ya0A1 ILE 69 HD13 0.18 -0.03 -0.18 -0.04 0.88 0.81 1ya0A1 THR 70 H -0.10 0.74 -0.10 -0.55 8.28 8.28 1ya0A1 THR 70 HA -0.09 0.02 0.43 -0.75 4.39 3.99 1ya0A1 THR 70 HB -0.04 -0.04 0.01 -0.04 4.32 4.22 1ya0A1 THR 70 HG23 -0.04 0.01 0.02 -0.04 1.22 1.17 1ya0A1 THR 71 H -0.07 0.64 -0.02 -0.55 8.28 8.28 1ya0A1 THR 71 HA -0.04 -0.01 0.38 -0.75 4.39 3.97 1ya0A1 THR 71 HB -0.06 0.07 0.19 -0.04 4.32 4.48 1ya0A1 THR 71 HG23 -0.03 -0.03 -0.07 -0.04 1.22 1.06 1ya0A1 LEU 72 H -0.08 0.84 -0.16 -0.55 8.37 8.42 1ya0A1 LEU 72 HA -0.04 -0.05 0.42 -0.75 4.35 3.92 1ya0A1 LEU 72 HB2 -0.09 0.13 0.17 -0.04 1.64 1.80 1ya0A1 LEU 72 HB3 -0.05 -0.10 -0.04 -0.04 1.64 1.41 1ya0A1 LEU 72 HG -0.12 0.09 0.03 -0.04 1.64 1.59 1ya0A1 LEU 72 HD13 -0.33 -0.04 -0.14 -0.04 0.93 0.38 1ya0A1 LEU 72 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.73 1ya0A1 GLN 73 H -0.07 0.88 0.01 -0.55 8.47 8.75 1ya0A1 GLN 73 HA -0.03 -0.04 0.35 -0.75 4.36 3.88 1ya0A1 GLN 73 HB2 -0.06 0.07 0.14 -0.04 2.15 2.25 1ya0A1 GLN 73 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.92 1ya0A1 GLN 73 HG2 -0.09 -0.07 0.04 -0.04 2.40 2.24 1ya0A1 GLN 73 HG3 -0.12 0.60 0.12 -0.04 2.39 2.94 1ya0A1 GLN 73 HE21 -0.18 -0.04 -0.03 -0.04 6.97 6.67 1ya0A1 GLN 73 HE22 -0.09 0.02 -0.00 -0.04 7.69 7.58 1ya0A1 GLY 74 H -0.04 0.61 -0.35 -0.55 8.43 8.11 1ya0A1 GLY 74 HA2 -0.01 0.04 0.41 -0.51 4.01 3.93 1ya0A1 GLY 74 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 1ya0A1 GLN 75 H -0.02 0.61 0.10 -0.55 8.47 8.62 1ya0A1 GLN 75 HA -0.01 0.02 0.28 -0.75 4.36 3.90 1ya0A1 GLN 75 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 1ya0A1 GLN 75 HB3 -0.01 -0.11 0.01 -0.04 2.02 1.87 1ya0A1 GLN 75 HG2 -0.01 0.09 0.07 -0.04 2.40 2.51 1ya0A1 GLN 75 HG3 -0.01 -0.06 0.03 -0.04 2.39 2.31 1ya0A1 GLN 75 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1ya0A1 GLN 75 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1ya0A1 ALA 76 H -0.01 0.50 -0.61 -0.55 8.40 7.73 1ya0A1 ALA 76 HA -0.01 -0.05 0.68 -0.75 4.34 4.21 1ya0A1 ALA 76 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 1ya0A1 LYS 77 H -0.01 0.53 -0.22 -0.55 8.42 8.18 1ya0A1 LYS 77 HA 0.00 -0.01 0.81 -0.75 4.32 4.37 1ya0A1 LYS 77 HB2 -0.00 0.05 0.30 -0.04 1.87 2.18 1ya0A1 LYS 77 HB3 0.00 -0.11 0.13 -0.04 1.79 1.77 1ya0A1 LYS 77 HG2 0.00 -0.13 0.02 -0.04 1.46 1.31 1ya0A1 LYS 77 HG3 -0.01 0.88 0.28 -0.04 1.46 2.57 1ya0A1 LYS 77 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.54 1ya0A1 LYS 77 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 1ya0A1 LYS 77 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1ya0A1 LYS 77 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.89 1ya0A1 ASN 78 H 0.00 0.21 0.01 -0.55 8.53 8.21 1ya0A1 ASN 78 HA 0.00 -0.24 0.33 -0.75 4.76 4.10 1ya0A1 ASN 78 HB2 0.00 0.06 0.04 -0.04 2.88 2.95 1ya0A1 ASN 78 HB3 0.00 -0.08 0.04 -0.04 2.79 2.71 1ya0A1 ASN 78 HD21 0.01 0.01 0.07 -0.04 7.03 7.07 1ya0A1 ASN 78 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1ya0A1 ARG 79 H -0.00 -0.11 0.06 -0.55 8.46 7.86 1ya0A1 ARG 79 HA 0.00 0.14 0.55 -0.75 4.34 4.27 1ya0A1 ARG 79 HB2 -0.00 0.00 -0.13 -0.04 1.90 1.73 1ya0A1 ARG 79 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 1ya0A1 ARG 79 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 1ya0A1 ARG 79 HG3 -0.00 0.25 -0.24 -0.04 1.67 1.64 1ya0A1 ARG 79 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1ya0A1 ARG 79 HD3 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1ya0A1 ALA 80 H 0.00 0.09 0.04 -0.55 8.40 7.99 1ya0A1 ALA 80 HA 0.00 0.02 0.31 -0.75 4.34 3.92 1ya0A1 ALA 80 HB3 0.00 0.08 0.07 -0.04 1.41 1.52 1ya0A1 ASN 81 H -0.00 -0.10 -0.09 -0.55 8.53 7.79 1ya0A1 ASN 81 HA -0.00 0.23 0.33 -0.75 4.76 4.56 1ya0A1 ASN 81 HB2 -0.00 0.02 0.01 -0.04 2.88 2.87 1ya0A1 ASN 81 HB3 -0.00 -0.16 -0.05 -0.04 2.79 2.54 1ya0A1 ASN 81 HD21 -0.01 -0.11 0.02 -0.04 7.03 6.89 1ya0A1 ASN 81 HD22 -0.00 0.01 0.16 -0.04 7.74 7.87 1ya0A1 PRO 82 HA -0.00 0.07 0.34 -0.51 4.44 4.34 1ya0A1 PRO 82 HB2 -0.00 -0.19 0.15 -0.04 2.28 2.20 1ya0A1 PRO 82 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1ya0A1 PRO 82 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1ya0A1 PRO 82 HG3 -0.00 0.09 0.13 -0.04 2.03 2.21 1ya0A1 PRO 82 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 1ya0A1 PRO 82 HD3 -0.00 0.29 0.26 -0.04 3.65 4.16 1ya0A1 ASN 83 H -0.00 0.17 0.04 -0.55 8.53 8.19 1ya0A1 ASN 83 HA -0.00 0.15 0.38 -0.75 4.76 4.54 1ya0A1 ASN 83 HB2 -0.01 0.02 0.20 -0.04 2.88 3.05 1ya0A1 ASN 83 HB3 -0.01 -0.17 0.12 -0.04 2.79 2.69 1ya0A1 ASN 83 HD21 -0.00 0.05 -0.00 -0.04 7.03 7.03 1ya0A1 ASN 83 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 1ya0A1 ARG 84 H -0.00 0.26 -0.09 -0.55 8.46 8.07 1ya0A1 ARG 84 HA -0.01 0.21 0.85 -0.75 4.34 4.65 1ya0A1 ARG 84 HB2 -0.00 0.18 0.18 -0.04 1.90 2.21 1ya0A1 ARG 84 HB3 -0.00 -0.02 -0.06 -0.04 1.80 1.68 1ya0A1 ARG 84 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.48 1ya0A1 ARG 84 HG3 0.00 0.04 -0.28 -0.04 1.67 1.40 1ya0A1 ARG 84 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 1ya0A1 ARG 84 HD3 0.00 -0.07 0.04 -0.04 3.22 3.15 1ya0A1 SER 85 H -0.00 0.07 0.08 -0.55 8.46 8.07 1ya0A1 SER 85 HA 0.00 0.24 0.42 -0.75 4.49 4.39 1ya0A1 SER 85 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1ya0A1 SER 85 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 1ya0A1 GLU 86 H -0.01 0.06 -0.09 -0.55 8.60 8.02 1ya0A1 GLU 86 HA -0.01 0.12 0.37 -0.75 4.29 4.02 1ya0A1 GLU 86 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 1ya0A1 GLU 86 HB3 -0.01 0.14 0.06 -0.04 1.99 2.13 1ya0A1 GLU 86 HG2 -0.02 0.02 -0.05 -0.04 2.34 2.25 1ya0A1 GLU 86 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1ya0A1 VAL 87 H -0.01 0.17 -0.12 -0.55 8.24 7.73 1ya0A1 VAL 87 HA -0.03 0.08 0.45 -0.75 4.13 3.88 1ya0A1 VAL 87 HB -0.01 0.02 0.07 -0.04 2.12 2.15 1ya0A1 VAL 87 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 1ya0A1 VAL 87 HG23 -0.01 0.08 0.08 -0.04 0.95 1.06 1ya0A1 GLN 88 H -0.00 0.09 -0.44 -0.55 8.47 7.57 1ya0A1 GLN 88 HA 0.01 0.09 0.33 -0.75 4.36 4.02 1ya0A1 GLN 88 HB2 0.00 0.00 -0.01 -0.04 2.15 2.11 1ya0A1 GLN 88 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 1ya0A1 GLN 88 HG2 0.00 0.01 0.12 -0.04 2.40 2.50 1ya0A1 GLN 88 HG3 0.00 0.14 0.22 -0.04 2.39 2.71 1ya0A1 GLN 88 HE21 0.01 -0.16 0.13 -0.04 6.97 6.91 1ya0A1 GLN 88 HE22 0.00 0.20 0.25 -0.04 7.69 8.10 1ya0A1 ALA 89 H -0.00 0.40 -0.54 -0.55 8.40 7.72 1ya0A1 ALA 89 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1ya0A1 ALA 89 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1ya0A1 ASN 90 H -0.02 0.43 -0.10 -0.55 8.53 8.29 1ya0A1 ASN 90 HA -0.02 0.00 0.45 -0.75 4.76 4.44 1ya0A1 ASN 90 HB2 -0.06 0.09 0.15 -0.04 2.88 3.03 1ya0A1 ASN 90 HB3 -0.11 -0.04 0.04 -0.04 2.79 2.63 1ya0A1 ASN 90 HD21 -0.06 -0.06 -0.05 -0.04 7.03 6.82 1ya0A1 ASN 90 HD22 -0.07 -0.02 -0.00 -0.04 7.74 7.61 1ya0A1 LEU 91 H -0.00 0.71 -0.11 -0.55 8.37 8.42 1ya0A1 LEU 91 HA 0.06 -0.01 0.36 -0.75 4.35 4.00 1ya0A1 LEU 91 HB2 -0.00 -0.00 -0.02 -0.04 1.64 1.57 1ya0A1 LEU 91 HB3 0.02 0.12 0.09 -0.04 1.64 1.83 1ya0A1 LEU 91 HG 0.07 0.01 -0.32 -0.04 1.64 1.36 1ya0A1 LEU 91 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.90 1ya0A1 LEU 91 HD23 0.01 0.02 -0.11 -0.04 0.89 0.76 1ya0A1 SER 92 H 0.04 0.46 -0.40 -0.55 8.46 8.01 1ya0A1 SER 92 HA 0.08 0.01 0.39 -0.75 4.49 4.22 1ya0A1 SER 92 HB2 0.04 0.10 0.15 -0.04 3.95 4.19 1ya0A1 SER 92 HB3 0.03 0.21 0.24 -0.04 3.93 4.37 1ya0A1 LEU 93 H 0.04 0.56 -0.02 -0.55 8.37 8.41 1ya0A1 LEU 93 HA 0.03 0.00 0.44 -0.75 4.35 4.07 1ya0A1 LEU 93 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 1ya0A1 LEU 93 HB3 0.02 0.07 0.19 -0.04 1.64 1.88 1ya0A1 LEU 93 HG 0.00 -0.00 -0.20 -0.04 1.64 1.40 1ya0A1 LEU 93 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1ya0A1 LEU 93 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1ya0A1 PHE 94 H 0.18 0.89 -0.11 -0.55 8.34 8.74 1ya0A1 PHE 94 HA 0.01 -0.03 0.38 -0.75 4.62 4.22 1ya0A1 PHE 94 HB2 -0.06 0.06 0.08 -0.04 3.15 3.19 1ya0A1 PHE 94 HB3 0.03 0.10 0.13 -0.04 3.06 3.28 1ya0A1 PHE 94 HD2 -0.02 -0.00 -0.08 -0.04 7.28 7.13 1ya0A1 PHE 94 HE2 0.21 -0.01 0.02 -0.04 7.38 7.56 1ya0A1 PHE 94 HZ -0.03 0.27 0.14 -0.04 7.32 7.66 1ya0A1 LEU 95 H 0.21 0.75 -0.07 -0.55 8.37 8.71 1ya0A1 LEU 95 HA 0.17 -0.04 0.43 -0.75 4.35 4.15 1ya0A1 LEU 95 HB2 0.14 0.12 0.12 -0.04 1.64 1.98 1ya0A1 LEU 95 HB3 0.17 -0.04 -0.04 -0.04 1.64 1.69 1ya0A1 LEU 95 HG 0.25 0.13 0.05 -0.04 1.64 2.03 1ya0A1 LEU 95 HD13 0.17 -0.01 -0.18 -0.04 0.93 0.87 1ya0A1 LEU 95 HD23 0.35 -0.03 -0.02 -0.04 0.89 1.15 1ya0A1 GLU 96 H 0.07 0.62 -0.15 -0.55 8.60 8.60 1ya0A1 GLU 96 HA 0.05 -0.01 0.37 -0.75 4.29 3.95 1ya0A1 GLU 96 HB2 0.04 0.18 0.25 -0.04 2.09 2.52 1ya0A1 GLU 96 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1ya0A1 GLU 96 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 1ya0A1 GLU 96 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 1ya0A1 ALA 97 H -0.00 0.75 -0.14 -0.55 8.40 8.46 1ya0A1 ALA 97 HA 0.03 -0.02 0.45 -0.75 4.34 4.04 1ya0A1 ALA 97 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1ya0A1 ALA 98 H -0.07 0.78 -0.01 -0.55 8.40 8.55 1ya0A1 ALA 98 HA 0.24 -0.03 0.37 -0.75 4.34 4.16 1ya0A1 ALA 98 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1ya0A1 SER 99 H 0.08 0.71 -0.20 -0.55 8.46 8.50 1ya0A1 SER 99 HA 0.07 -0.04 0.38 -0.75 4.49 4.14 1ya0A1 SER 99 HB2 0.06 0.08 0.08 -0.04 3.95 4.13 1ya0A1 SER 99 HB3 0.06 0.15 0.11 -0.04 3.93 4.20 1ya0A1 GLY 100 H 0.07 0.45 -0.24 -0.55 8.43 8.16 1ya0A1 GLY 100 HA2 0.03 -0.03 0.40 -0.51 4.01 3.91 1ya0A1 GLY 100 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 1ya0A1 PHE 101 H 0.21 0.66 -0.06 -0.55 8.34 8.59 1ya0A1 PHE 101 HA -0.03 -0.00 0.41 -0.75 4.62 4.25 1ya0A1 PHE 101 HB2 0.06 -0.01 0.06 -0.04 3.15 3.22 1ya0A1 PHE 101 HB3 -0.05 0.15 0.17 -0.04 3.06 3.29 1ya0A1 PHE 101 HD2 -0.63 0.01 -0.09 -0.04 7.28 6.54 1ya0A1 PHE 101 HE2 -0.27 -0.01 -0.11 -0.04 7.38 6.95 1ya0A1 PHE 101 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1ya0A1 TYR 102 H 0.17 0.60 -0.08 -0.55 8.29 8.42 1ya0A1 TYR 102 HA -0.34 -0.01 0.46 -0.75 4.56 3.92 1ya0A1 TYR 102 HB2 -0.12 0.11 0.09 -0.04 3.06 3.11 1ya0A1 TYR 102 HB3 -0.17 0.00 -0.02 -0.04 2.98 2.75 1ya0A1 TYR 102 HD2 -0.08 0.12 -0.01 -0.04 7.15 7.15 1ya0A1 TYR 102 HE2 -0.41 -0.02 -0.07 -0.04 6.85 6.31 1ya0A1 THR 103 H -0.00 0.61 -0.13 -0.55 8.28 8.20 1ya0A1 THR 103 HA -0.04 0.01 0.40 -0.75 4.39 4.00 1ya0A1 THR 103 HB -0.01 0.08 0.16 -0.04 4.32 4.51 1ya0A1 THR 103 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1ya0A1 GLN 104 H -0.10 0.55 -0.20 -0.55 8.47 8.18 1ya0A1 GLN 104 HA -0.08 -0.00 0.36 -0.75 4.36 3.89 1ya0A1 GLN 104 HB2 -0.06 -0.05 0.08 -0.04 2.15 2.08 1ya0A1 GLN 104 HB3 -0.16 0.23 0.21 -0.04 2.02 2.26 1ya0A1 GLN 104 HG2 -0.15 -0.01 -0.56 -0.04 2.40 1.64 1ya0A1 GLN 104 HG3 -0.06 -0.06 -0.06 -0.04 2.39 2.17 1ya0A1 GLN 104 HE21 -0.10 -0.10 -0.00 -0.04 6.97 6.72 1ya0A1 GLN 104 HE22 -0.59 0.45 0.16 -0.04 7.69 7.67 1ya0A1 LEU 105 H -0.40 0.56 -0.10 -0.55 8.37 7.88 1ya0A1 LEU 105 HA -0.24 -0.00 0.36 -0.75 4.35 3.71 1ya0A1 LEU 105 HB2 -0.95 0.09 0.08 -0.04 1.64 0.82 1ya0A1 LEU 105 HB3 -0.35 0.05 0.12 -0.04 1.64 1.42 1ya0A1 LEU 105 HG -0.11 -0.02 -0.16 -0.04 1.64 1.32 1ya0A1 LEU 105 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 1ya0A1 LEU 105 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 1ya0A1 LEU 106 H -0.12 0.72 -0.22 -0.55 8.37 8.21 1ya0A1 LEU 106 HA -0.05 -0.05 0.37 -0.75 4.35 3.86 1ya0A1 LEU 106 HB2 -0.06 0.06 0.10 -0.04 1.64 1.70 1ya0A1 LEU 106 HB3 -0.06 0.11 0.17 -0.04 1.64 1.82 1ya0A1 LEU 106 HG -0.04 0.00 -0.16 -0.04 1.64 1.40 1ya0A1 LEU 106 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.84 1ya0A1 LEU 106 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1ya0A1 GLN 107 H -0.06 0.59 -0.06 -0.55 8.47 8.40 1ya0A1 GLN 107 HA -0.03 -0.01 0.19 -0.75 4.36 3.76 1ya0A1 GLN 107 HB2 -0.04 0.08 0.07 -0.04 2.15 2.22 1ya0A1 GLN 107 HB3 -0.03 -0.06 -0.00 -0.04 2.02 1.89 1ya0A1 GLN 107 HG2 -0.03 -0.06 0.01 -0.04 2.40 2.28 1ya0A1 GLN 107 HG3 -0.04 0.39 0.09 -0.04 2.39 2.79 1ya0A1 GLN 107 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1ya0A1 GLN 107 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1ya0A1 GLU 108 H -0.07 0.39 -0.49 -0.55 8.60 7.89 1ya0A1 GLU 108 HA -0.03 0.04 0.45 -0.75 4.29 4.00 1ya0A1 GLU 108 HB2 -0.06 0.09 0.08 -0.04 2.09 2.16 1ya0A1 GLU 108 HB3 -0.05 -0.00 0.10 -0.04 1.99 2.00 1ya0A1 GLU 108 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.24 1ya0A1 GLU 108 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1ya0A1 LEU 109 H -0.04 0.60 0.07 -0.55 8.37 8.45 1ya0A1 LEU 109 HA -0.01 0.03 0.45 -0.75 4.35 4.06 1ya0A1 LEU 109 HB2 -0.03 0.06 0.12 -0.04 1.64 1.75 1ya0A1 LEU 109 HB3 -0.01 -0.11 -0.00 -0.04 1.64 1.48 1ya0A1 LEU 109 HG -0.03 0.12 0.08 -0.04 1.64 1.76 1ya0A1 LEU 109 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.73 1ya0A1 LEU 109 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1ya0A1 CYS 110 H -0.02 0.75 -0.09 -0.55 8.50 8.59 1ya0A1 CYS 110 HA -0.00 0.09 0.70 -0.75 4.58 4.61 1ya0A1 CYS 110 HB2 -0.00 -0.05 0.07 -0.04 2.97 2.95 1ya0A1 CYS 110 HB3 -0.01 -0.08 -0.00 -0.04 2.97 2.83 1ya0A1 THR 111 H -0.01 0.45 -0.71 -0.55 8.28 7.47 1ya0A1 THR 111 HA -0.00 0.08 0.48 -0.75 4.39 4.20 1ya0A1 THR 111 HB -0.01 0.47 0.12 -0.04 4.32 4.86 1ya0A1 THR 111 HG23 -0.00 -0.05 0.05 -0.04 1.22 1.18 1ya0A1 GLN 143 HA 0.02 0.02 0.20 -0.75 4.36 3.85 1ya0A1 GLN 143 HB2 0.02 -0.08 0.06 -0.04 2.15 2.11 1ya0A1 GLN 143 HB3 0.02 -0.04 -0.05 -0.04 2.02 1.91 1ya0A1 GLN 143 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 1ya0A1 GLN 143 HG3 0.02 0.02 0.06 -0.04 2.39 2.44 1ya0A1 GLN 143 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 1ya0A1 GLN 143 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1ya0A1 SER 144 H 0.02 0.16 0.14 -0.55 8.46 8.24 1ya0A1 SER 144 HA 0.02 0.03 0.50 -0.75 4.49 4.29 1ya0A1 SER 144 HB2 0.02 0.11 0.18 -0.04 3.95 4.22 1ya0A1 SER 144 HB3 0.02 0.08 0.19 -0.04 3.93 4.18 1ya0A1 SER 145 H 0.01 0.07 0.28 -0.55 8.46 8.28 1ya0A1 SER 145 HA 0.02 0.30 0.71 -0.75 4.49 4.76 1ya0A1 SER 145 HB2 -0.01 0.06 0.08 -0.04 3.95 4.03 1ya0A1 SER 145 HB3 0.00 0.12 0.12 -0.04 3.93 4.14 1ya0A1 SER 146 H 0.01 0.04 0.14 -0.55 8.46 8.11 1ya0A1 SER 146 HA 0.06 0.12 0.45 -0.75 4.49 4.36 1ya0A1 SER 146 HB2 0.04 0.04 0.02 -0.04 3.95 4.01 1ya0A1 SER 146 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 1ya0A1 CYS 147 H 0.04 -0.01 -0.40 -0.55 8.50 7.59 1ya0A1 CYS 147 HA 0.03 0.10 0.40 -0.75 4.58 4.36 1ya0A1 CYS 147 HB2 0.02 0.03 0.06 -0.04 2.97 3.04 1ya0A1 CYS 147 HB3 0.02 0.14 -0.06 -0.04 2.97 3.03 1ya0A1 SER 148 H 0.04 0.33 -0.26 -0.55 8.46 8.02 1ya0A1 SER 148 HA 0.01 0.05 0.29 -0.75 4.49 4.09 1ya0A1 SER 148 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1ya0A1 SER 148 HB3 0.03 0.08 -0.02 -0.04 3.93 3.97 1ya0A1 TYR 149 H 0.13 0.39 -0.58 -0.55 8.29 7.68 1ya0A1 TYR 149 HA -0.04 0.07 0.41 -0.75 4.56 4.24 1ya0A1 TYR 149 HB2 -0.06 0.06 0.09 -0.04 3.06 3.11 1ya0A1 TYR 149 HB3 -0.05 0.05 0.23 -0.04 2.98 3.17 1ya0A1 TYR 149 HD2 -0.07 0.03 0.02 -0.04 7.15 7.09 1ya0A1 TYR 149 HE2 -0.10 -0.03 -0.02 -0.04 6.85 6.65 1ya0A1 ILE 150 H 0.06 0.58 0.07 -0.55 8.25 8.41 1ya0A1 ILE 150 HA -0.42 -0.06 0.36 -0.75 4.18 3.31 1ya0A1 ILE 150 HB 0.01 0.01 0.17 -0.04 1.89 2.03 1ya0A1 ILE 150 HG12 -0.03 -0.00 -0.02 -0.04 1.49 1.40 1ya0A1 ILE 150 HG13 -0.10 -0.10 0.06 -0.04 1.21 1.03 1ya0A1 ILE 150 HG23 -0.01 0.06 -0.04 -0.04 0.93 0.91 1ya0A1 ILE 150 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1ya0A1 CYS 151 H -0.05 0.60 -0.38 -0.55 8.50 8.12 1ya0A1 CYS 151 HA -0.06 -0.00 0.42 -0.75 4.58 4.18 1ya0A1 CYS 151 HB2 -0.03 0.14 0.04 -0.04 2.97 3.08 1ya0A1 CYS 151 HB3 -0.03 -0.00 -0.06 -0.04 2.97 2.84 1ya0A1 GLN 152 H -0.12 0.52 -0.21 -0.55 8.47 8.12 1ya0A1 GLN 152 HA -0.12 0.04 0.49 -0.75 4.36 4.01 1ya0A1 GLN 152 HB2 -0.07 0.11 0.18 -0.04 2.15 2.33 1ya0A1 GLN 152 HB3 -0.16 0.09 0.24 -0.04 2.02 2.14 1ya0A1 GLN 152 HG2 -0.20 -0.18 -0.17 -0.04 2.40 1.81 1ya0A1 GLN 152 HG3 -0.13 0.22 0.13 -0.04 2.39 2.57 1ya0A1 GLN 152 HE21 -0.07 0.30 0.10 -0.04 6.97 7.26 1ya0A1 GLN 152 HE22 -0.10 0.58 0.13 -0.04 7.69 8.26 1ya0A1 HIS 153 H -0.32 0.64 -0.02 -0.55 8.41 8.17 1ya0A1 HIS 153 HA -0.47 -0.04 0.35 -0.75 4.63 3.72 1ya0A1 HIS 153 HB2 -0.83 0.03 0.04 -0.04 3.26 2.46 1ya0A1 HIS 153 HB3 -0.34 0.13 0.09 -0.04 3.20 3.04 1ya0A1 HIS 153 HD2 0.00 0.05 -0.17 -0.04 6.97 6.81 1ya0A1 HIS 153 HE1 0.04 -0.02 -0.08 -0.04 7.75 7.64 1ya0A1 CYS 154 H -0.13 0.59 -0.32 -0.55 8.50 8.09 1ya0A1 CYS 154 HA -0.12 -0.04 0.46 -0.75 4.58 4.13 1ya0A1 CYS 154 HB2 -0.07 0.16 0.15 -0.04 2.97 3.17 1ya0A1 CYS 154 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.85 1ya0A1 LEU 155 H -0.19 0.63 -0.08 -0.55 8.37 8.19 1ya0A1 LEU 155 HA -0.32 -0.02 0.34 -0.75 4.35 3.60 1ya0A1 LEU 155 HB2 -0.13 0.10 0.18 -0.04 1.64 1.74 1ya0A1 LEU 155 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.56 1ya0A1 LEU 155 HG -0.09 0.19 0.06 -0.04 1.64 1.77 1ya0A1 LEU 155 HD13 0.02 -0.03 -0.24 -0.04 0.93 0.64 1ya0A1 LEU 155 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1ya0A1 VAL 156 H -0.36 0.68 -0.21 -0.55 8.24 7.81 1ya0A1 VAL 156 HA -0.11 0.04 0.28 -0.75 4.13 3.59 1ya0A1 VAL 156 HB -0.76 0.13 0.12 -0.04 2.12 1.57 1ya0A1 VAL 156 HG13 -0.61 -0.03 -0.22 -0.04 0.97 0.06 1ya0A1 VAL 156 HG23 -0.35 0.04 -0.04 -0.04 0.95 0.56 1ya0A1 HIS 157 H -0.85 0.55 -0.06 -0.55 8.41 7.50 1ya0A1 HIS 157 HA -0.95 -0.04 0.45 -0.75 4.63 3.33 1ya0A1 HIS 157 HB2 -1.21 0.17 0.14 -0.04 3.26 2.32 1ya0A1 HIS 157 HB3 -1.62 -0.05 0.02 -0.04 3.20 1.51 1ya0A1 HIS 157 HD2 -0.61 0.05 -0.01 -0.04 6.97 6.36 1ya0A1 HIS 157 HE1 -0.97 -0.02 -0.03 -0.04 7.75 6.69 1ya0A1 LEU 158 H -0.57 0.64 -0.33 -0.55 8.37 7.56 1ya0A1 LEU 158 HA -0.41 -0.04 0.35 -0.75 4.35 3.50 1ya0A1 LEU 158 HB2 -0.53 0.35 0.11 -0.04 1.64 1.53 1ya0A1 LEU 158 HB3 -1.13 0.13 0.00 -0.04 1.64 0.60 1ya0A1 LEU 158 HG -1.07 -0.05 -0.01 -0.04 1.64 0.47 1ya0A1 LEU 158 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.77 1ya0A1 LEU 158 HD23 -0.31 -0.00 -0.15 -0.04 0.89 0.38 1ya0A1 GLY 159 H -0.42 0.38 -0.70 -0.55 8.43 7.14 1ya0A1 GLY 159 HA2 -0.28 0.01 0.60 -0.51 4.01 3.84 1ya0A1 GLY 159 HA3 -0.70 0.09 0.32 -0.51 4.01 3.22 1ya0A1 ASP 160 H -0.25 0.41 0.10 -0.55 8.40 8.11 1ya0A1 ASP 160 HA -0.16 0.02 0.40 -0.75 4.63 4.13 1ya0A1 ASP 160 HB2 -0.30 0.08 0.15 -0.04 2.71 2.61 1ya0A1 ASP 160 HB3 -0.36 -0.04 -0.00 -0.04 2.70 2.26 1ya0A1 ILE 161 H -0.24 0.74 -0.15 -0.55 8.25 8.05 1ya0A1 ILE 161 HA 0.00 0.00 0.35 -0.75 4.18 3.78 1ya0A1 ILE 161 HB -0.07 0.10 0.04 -0.04 1.89 1.93 1ya0A1 ILE 161 HG12 0.31 -0.05 -0.03 -0.04 1.49 1.67 1ya0A1 ILE 161 HG13 0.23 0.03 0.01 -0.04 1.21 1.43 1ya0A1 ILE 161 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 1ya0A1 ILE 161 HD13 0.05 -0.03 -0.26 -0.04 0.88 0.60 1ya0A1 ALA 162 H -0.12 0.41 -0.35 -0.55 8.40 7.80 1ya0A1 ALA 162 HA 0.02 0.02 0.30 -0.75 4.34 3.93 1ya0A1 ALA 162 HB3 -0.00 0.06 0.03 -0.04 1.41 1.45 1ya0A1 ARG 163 H -0.17 0.56 -0.31 -0.55 8.46 7.98 1ya0A1 ARG 163 HA -0.00 -0.08 0.22 -0.75 4.34 3.72 1ya0A1 ARG 163 HB2 -0.09 0.10 0.09 -0.04 1.90 1.95 1ya0A1 ARG 163 HB3 -0.11 0.17 0.11 -0.04 1.80 1.93 1ya0A1 ARG 163 HG2 0.12 0.01 -0.13 -0.04 1.67 1.63 1ya0A1 ARG 163 HG3 0.05 -0.06 -0.04 -0.04 1.67 1.58 1ya0A1 ARG 163 HD2 0.13 -0.04 -0.13 -0.04 3.22 3.13 1ya0A1 ARG 163 HD3 0.18 0.01 -0.07 -0.04 3.22 3.30 1ya0A1 TYR 164 H -0.10 0.64 -0.13 -0.55 8.29 8.15 1ya0A1 TYR 164 HA 0.08 -0.01 0.36 -0.75 4.56 4.24 1ya0A1 TYR 164 HB2 0.11 0.14 0.15 -0.04 3.06 3.43 1ya0A1 TYR 164 HB3 0.11 -0.06 0.01 -0.04 2.98 2.99 1ya0A1 TYR 164 HD2 0.16 -0.04 -0.08 -0.04 7.15 7.15 1ya0A1 TYR 164 HE2 0.27 -0.05 -0.09 -0.04 6.85 6.94 1ya0A1 ARG 165 H 0.13 0.55 -0.35 -0.55 8.46 8.24 1ya0A1 ARG 165 HA 0.10 0.07 0.57 -0.75 4.34 4.33 1ya0A1 ARG 165 HB2 0.07 0.02 0.10 -0.04 1.90 2.04 1ya0A1 ARG 165 HB3 0.06 -0.07 0.16 -0.04 1.80 1.91 1ya0A1 ARG 165 HG2 0.12 -0.01 -0.06 -0.04 1.67 1.67 1ya0A1 ARG 165 HG3 0.12 0.07 -0.11 -0.04 1.67 1.71 1ya0A1 ARG 165 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1ya0A1 ARG 165 HD3 0.08 -0.04 -0.13 -0.04 3.22 3.08 1ya0A1 ASN 166 H 0.10 0.46 -0.80 -0.55 8.53 7.75 1ya0A1 ASN 166 HA 0.05 0.09 0.31 -0.75 4.76 4.46 1ya0A1 ASN 166 HB2 0.03 -0.10 0.26 -0.04 2.88 3.03 1ya0A1 ASN 166 HB3 0.05 0.00 0.10 -0.04 2.79 2.90 1ya0A1 ASN 166 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 1ya0A1 ASN 166 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 1ya0A1 GLN 167 H 0.02 0.85 -0.41 -0.55 8.47 8.38 1ya0A1 GLN 167 HA -0.01 0.13 0.77 -0.75 4.36 4.50 1ya0A1 GLN 167 HB2 -0.01 -0.08 0.11 -0.04 2.15 2.12 1ya0A1 GLN 167 HB3 -0.03 -0.14 0.11 -0.04 2.02 1.92 1ya0A1 GLN 167 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 1ya0A1 GLN 167 HG3 0.03 0.27 -0.11 -0.04 2.39 2.54 1ya0A1 GLN 167 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1ya0A1 GLN 167 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 1ya0A1 THR 168 H -0.01 0.39 -0.33 -0.55 8.28 7.79 1ya0A1 THR 168 HA -0.03 0.06 0.19 -0.75 4.39 3.85 1ya0A1 THR 168 HB -0.01 0.01 -0.08 -0.04 4.32 4.20 1ya0A1 THR 168 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 1ya0A1 SER 169 H -0.04 0.13 -0.19 -0.55 8.46 7.82 1ya0A1 SER 169 HA -0.04 0.10 0.41 -0.75 4.49 4.20 1ya0A1 SER 169 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.91 1ya0A1 SER 169 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.85 1ya0A1 GLN 170 H -0.10 0.13 -0.10 -0.55 8.47 7.85 1ya0A1 GLN 170 HA -0.27 0.03 0.38 -0.75 4.36 3.75 1ya0A1 GLN 170 HB2 -0.17 -0.02 0.08 -0.04 2.15 2.01 1ya0A1 GLN 170 HB3 -0.12 0.09 0.08 -0.04 2.02 2.04 1ya0A1 GLN 170 HG2 -0.16 0.03 -0.03 -0.04 2.40 2.20 1ya0A1 GLN 170 HG3 -0.56 0.03 -0.17 -0.04 2.39 1.64 1ya0A1 GLN 170 HE21 -0.80 0.03 -0.04 -0.04 6.97 6.12 1ya0A1 GLN 170 HE22 -1.64 -0.07 0.03 -0.04 7.69 5.97 1ya0A1 ALA 171 H -0.12 0.60 -0.27 -0.55 8.40 8.07 1ya0A1 ALA 171 HA -0.23 0.05 0.44 -0.75 4.34 3.85 1ya0A1 ALA 171 HB3 -0.23 0.01 -0.09 -0.04 1.41 1.06 1ya0A1 GLU 172 H -0.12 0.49 -0.27 -0.55 8.60 8.15 1ya0A1 GLU 172 HA -0.02 0.00 0.38 -0.75 4.29 3.90 1ya0A1 GLU 172 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1ya0A1 GLU 172 HB3 -0.04 0.16 0.24 -0.04 1.99 2.31 1ya0A1 GLU 172 HG2 0.01 -0.00 -0.25 -0.04 2.34 2.05 1ya0A1 GLU 172 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 1ya0A1 SER 173 H -0.10 0.64 0.04 -0.55 8.46 8.50 1ya0A1 SER 173 HA 0.03 -0.01 0.34 -0.75 4.49 4.09 1ya0A1 SER 173 HB2 -0.08 -0.01 0.08 -0.04 3.95 3.90 1ya0A1 SER 173 HB3 -0.24 0.07 0.12 -0.04 3.93 3.83 1ya0A1 TYR 174 H -0.13 0.62 -0.33 -0.55 8.29 7.90 1ya0A1 TYR 174 HA -0.05 -0.01 0.36 -0.75 4.56 4.10 1ya0A1 TYR 174 HB2 -0.35 0.12 0.15 -0.04 3.06 2.94 1ya0A1 TYR 174 HB3 -0.23 0.12 -0.10 -0.04 2.98 2.73 1ya0A1 TYR 174 HD2 -0.20 -0.03 -0.11 -0.04 7.15 6.77 1ya0A1 TYR 174 HE2 -0.12 -0.04 -0.05 -0.04 6.85 6.60 1ya0A1 TYR 175 H -0.11 0.60 -0.05 -0.55 8.29 8.18 1ya0A1 TYR 175 HA -0.15 -0.05 0.31 -0.75 4.56 3.92 1ya0A1 TYR 175 HB2 -0.12 0.10 0.14 -0.04 3.06 3.13 1ya0A1 TYR 175 HB3 -0.21 -0.00 0.01 -0.04 2.98 2.73 1ya0A1 TYR 175 HD2 -0.19 -0.04 -0.11 -0.04 7.15 6.76 1ya0A1 TYR 175 HE2 -0.21 0.09 -0.09 -0.04 6.85 6.60 1ya0A1 ARG 176 H 0.07 0.66 -0.26 -0.55 8.46 8.38 1ya0A1 ARG 176 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1ya0A1 ARG 176 HB2 -0.07 0.04 0.15 -0.04 1.90 1.99 1ya0A1 ARG 176 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 1ya0A1 ARG 176 HG2 0.04 0.37 0.01 -0.04 1.67 2.05 1ya0A1 ARG 176 HG3 0.01 -0.11 -0.15 -0.04 1.67 1.38 1ya0A1 ARG 176 HD2 0.11 0.00 -0.05 -0.04 3.22 3.23 1ya0A1 ARG 176 HD3 0.09 -0.07 -0.09 -0.04 3.22 3.11 1ya0A1 HIS 177 H 0.09 0.58 0.02 -0.55 8.41 8.56 1ya0A1 HIS 177 HA 0.03 -0.01 0.31 -0.75 4.63 4.20 1ya0A1 HIS 177 HB2 0.04 0.15 0.16 -0.04 3.26 3.58 1ya0A1 HIS 177 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 1ya0A1 HIS 177 HD2 0.02 0.01 -0.01 -0.04 6.97 6.95 1ya0A1 HIS 177 HE1 -0.05 -0.07 -0.02 -0.04 7.75 7.57 1ya0A1 ALA 178 H 0.07 0.57 -0.44 -0.55 8.40 8.06 1ya0A1 ALA 178 HA -0.04 -0.03 0.41 -0.75 4.34 3.92 1ya0A1 ALA 178 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 1ya0A1 ALA 179 H -0.08 0.60 -0.09 -0.55 8.40 8.28 1ya0A1 ALA 179 HA -0.26 -0.03 0.33 -0.75 4.34 3.62 1ya0A1 ALA 179 HB3 -0.14 0.01 0.07 -0.04 1.41 1.32 1ya0A1 GLN 180 H -0.00 0.47 -0.16 -0.55 8.47 8.23 1ya0A1 GLN 180 HA 0.02 0.04 0.28 -0.75 4.36 3.94 1ya0A1 GLN 180 HB2 0.04 0.09 0.03 -0.04 2.15 2.27 1ya0A1 GLN 180 HB3 0.11 -0.01 0.00 -0.04 2.02 2.08 1ya0A1 GLN 180 HG2 0.23 0.02 -0.04 -0.04 2.40 2.56 1ya0A1 GLN 180 HG3 0.07 0.01 -0.09 -0.04 2.39 2.34 1ya0A1 GLN 180 HE21 -0.23 -0.07 -0.14 -0.04 6.97 6.48 1ya0A1 GLN 180 HE22 -0.03 -0.00 -0.22 -0.04 7.69 7.40 1ya0A1 LEU 181 H -0.01 0.32 -0.65 -0.55 8.37 7.49 1ya0A1 LEU 181 HA 0.01 0.05 0.55 -0.75 4.35 4.22 1ya0A1 LEU 181 HB2 -0.03 0.18 0.16 -0.04 1.64 1.92 1ya0A1 LEU 181 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.51 1ya0A1 LEU 181 HG 0.03 0.19 -0.02 -0.04 1.64 1.80 1ya0A1 LEU 181 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1ya0A1 LEU 181 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 1ya0A1 VAL 182 H -0.03 0.34 -0.10 -0.55 8.24 7.90 1ya0A1 VAL 182 HA 0.01 0.16 0.80 -0.75 4.13 4.35 1ya0A1 VAL 182 HB 0.02 -0.04 0.19 -0.04 2.12 2.25 1ya0A1 VAL 182 HG13 0.04 -0.05 -0.00 -0.04 0.97 0.92 1ya0A1 VAL 182 HG23 0.04 0.01 -0.25 -0.04 0.95 0.71 1ya0A1 PRO 183 HA 0.11 0.17 0.36 -0.51 4.44 4.58 1ya0A1 PRO 183 HB2 -0.02 -0.13 -0.14 -0.04 2.28 1.96 1ya0A1 PRO 183 HB3 0.00 0.12 -0.32 -0.04 2.02 1.79 1ya0A1 PRO 183 HG2 -0.21 -0.02 -0.05 -0.04 2.03 1.72 1ya0A1 PRO 183 HG3 -0.08 0.15 -0.06 -0.04 2.03 2.00 1ya0A1 PRO 183 HD2 -0.03 -0.01 0.00 -0.04 3.68 3.60 1ya0A1 PRO 183 HD3 -0.04 0.24 -0.64 -0.04 3.65 3.17 1ya0A1 SER 184 H 0.09 0.03 -0.42 -0.55 8.46 7.62 1ya0A1 SER 184 HA 0.17 0.08 0.36 -0.75 4.49 4.34 1ya0A1 SER 184 HB2 0.23 0.01 -0.02 -0.04 3.95 4.12 1ya0A1 SER 184 HB3 0.39 -0.10 0.07 -0.04 3.93 4.24 1ya0A1 ASN 185 H 0.11 0.63 -0.29 -0.55 8.53 8.44 1ya0A1 ASN 185 HA 0.22 0.16 0.84 -0.75 4.76 5.23 1ya0A1 ASN 185 HB2 0.00 0.16 0.13 -0.04 2.88 3.13 1ya0A1 ASN 185 HB3 0.04 -0.19 0.06 -0.04 2.79 2.66 1ya0A1 ASN 185 HD21 0.07 -0.05 -0.01 -0.04 7.03 7.00 1ya0A1 ASN 185 HD22 0.08 0.06 0.04 -0.04 7.74 7.87 1ya0A1 GLY 186 H 0.19 0.39 0.23 -0.55 8.43 8.70 1ya0A1 GLY 186 HA2 0.36 0.27 0.65 -0.51 4.01 4.78 1ya0A1 GLY 186 HA3 0.25 0.09 0.46 -0.51 4.01 4.29 1ya0A1 GLN 187 H -0.08 0.15 -0.08 -0.55 8.47 7.91 1ya0A1 GLN 187 HA -0.93 0.01 0.47 -0.75 4.36 3.15 1ya0A1 GLN 187 HB2 -0.25 -0.01 0.08 -0.04 2.15 1.94 1ya0A1 GLN 187 HB3 -0.29 0.09 0.05 -0.04 2.02 1.83 1ya0A1 GLN 187 HG2 -0.55 0.02 -0.26 -0.04 2.40 1.57 1ya0A1 GLN 187 HG3 -0.99 -0.06 0.01 -0.04 2.39 1.31 1ya0A1 GLN 187 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1ya0A1 GLN 187 HE22 -0.21 -0.02 -0.04 -0.04 7.69 7.38 1ya0A1 PRO 188 HA -0.52 0.00 0.38 -0.51 4.44 3.79 1ya0A1 PRO 188 HB2 -0.71 0.13 -0.03 -0.04 2.28 1.62 1ya0A1 PRO 188 HB3 -0.35 0.14 0.02 -0.04 2.02 1.80 1ya0A1 PRO 188 HG2 -0.31 0.22 -0.15 -0.04 2.03 1.75 1ya0A1 PRO 188 HG3 -0.31 -0.03 -0.08 -0.04 2.03 1.56 1ya0A1 PRO 188 HD2 -0.36 0.37 -0.25 -0.04 3.68 3.39 1ya0A1 PRO 188 HD3 -0.27 -0.04 -0.00 -0.04 3.65 3.30 1ya0A1 TYR 189 H -0.53 0.27 -0.41 -0.55 8.29 7.07 1ya0A1 TYR 189 HA -0.24 0.04 0.36 -0.75 4.56 3.96 1ya0A1 TYR 189 HB2 -0.04 0.06 -0.00 -0.04 3.06 3.04 1ya0A1 TYR 189 HB3 0.01 0.05 -0.01 -0.04 2.98 2.98 1ya0A1 TYR 189 HD2 0.05 -0.10 -0.08 -0.04 7.15 6.98 1ya0A1 TYR 189 HE2 0.05 0.13 -0.05 -0.04 6.85 6.94 1ya0A1 ASN 190 H -0.15 0.44 -0.10 -0.55 8.53 8.18 1ya0A1 ASN 190 HA 0.07 0.03 0.36 -0.75 4.76 4.47 1ya0A1 ASN 190 HB2 0.14 0.01 0.13 -0.04 2.88 3.11 1ya0A1 ASN 190 HB3 -0.56 0.11 0.18 -0.04 2.79 2.48 1ya0A1 ASN 190 HD21 0.34 0.01 -0.18 -0.04 7.03 7.17 1ya0A1 ASN 190 HD22 0.39 -0.00 -0.07 -0.04 7.74 8.02 1ya0A1 GLN 191 H -0.50 0.57 -0.26 -0.55 8.47 7.73 1ya0A1 GLN 191 HA -0.34 -0.01 0.40 -0.75 4.36 3.65 1ya0A1 GLN 191 HB2 -1.28 0.19 0.11 -0.04 2.15 1.13 1ya0A1 GLN 191 HB3 -1.79 -0.04 -0.03 -0.04 2.02 0.11 1ya0A1 GLN 191 HG2 -0.63 0.20 -0.04 -0.04 2.40 1.89 1ya0A1 GLN 191 HG3 -0.65 -0.03 -0.07 -0.04 2.39 1.59 1ya0A1 GLN 191 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.76 1ya0A1 GLN 191 HE22 -0.43 -0.00 -0.07 -0.04 7.69 7.15 1ya0A1 LEU 192 H -0.53 0.54 -0.17 -0.55 8.37 7.67 1ya0A1 LEU 192 HA -0.17 -0.01 0.39 -0.75 4.35 3.80 1ya0A1 LEU 192 HB2 -0.84 0.16 0.15 -0.04 1.64 1.07 1ya0A1 LEU 192 HB3 -1.55 -0.07 -0.02 -0.04 1.64 -0.04 1ya0A1 LEU 192 HG -0.14 -0.05 -0.02 -0.04 1.64 1.39 1ya0A1 LEU 192 HD13 -0.24 0.05 -0.29 -0.04 0.93 0.41 1ya0A1 LEU 192 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.67 1ya0A1 ALA 193 H -0.25 0.43 -0.45 -0.55 8.40 7.58 1ya0A1 ALA 193 HA -0.08 0.04 0.55 -0.75 4.34 4.09 1ya0A1 ALA 193 HB3 -0.59 0.02 0.00 -0.04 1.41 0.80 1ya0A1 ILE 194 H -0.11 0.48 -0.11 -0.55 8.25 7.97 1ya0A1 ILE 194 HA 0.04 0.02 0.41 -0.75 4.18 3.89 1ya0A1 ILE 194 HB -0.01 0.16 0.16 -0.04 1.89 2.15 1ya0A1 ILE 194 HG12 0.13 -0.04 0.00 -0.04 1.49 1.54 1ya0A1 ILE 194 HG13 0.09 0.16 0.06 -0.04 1.21 1.48 1ya0A1 ILE 194 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1ya0A1 ILE 194 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 1ya0A1 LEU 195 H -0.02 0.50 -0.25 -0.55 8.37 8.06 1ya0A1 LEU 195 HA 0.05 0.04 0.36 -0.75 4.35 4.05 1ya0A1 LEU 195 HB2 0.16 0.05 0.02 -0.04 1.64 1.83 1ya0A1 LEU 195 HB3 0.04 0.12 0.05 -0.04 1.64 1.81 1ya0A1 LEU 195 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 1ya0A1 LEU 195 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1ya0A1 LEU 195 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1ya0A1 ALA 196 H -0.02 0.36 -0.40 -0.55 8.40 7.80 1ya0A1 ALA 196 HA 0.02 0.00 0.32 -0.75 4.34 3.94 1ya0A1 ALA 196 HB3 0.05 0.04 0.04 -0.04 1.41 1.49 1ya0A1 SER 197 H -0.04 0.73 -0.18 -0.55 8.46 8.42 1ya0A1 SER 197 HA -0.08 -0.07 0.34 -0.75 4.49 3.93 1ya0A1 SER 197 HB2 -0.01 0.09 0.08 -0.04 3.95 4.08 1ya0A1 SER 197 HB3 0.03 0.09 0.07 -0.04 3.93 4.08 1ya0A1 SER 198 H 0.01 0.54 -0.26 -0.55 8.46 8.21 1ya0A1 SER 198 HA 0.02 0.01 0.34 -0.75 4.49 4.11 1ya0A1 SER 198 HB2 0.04 -0.06 0.10 -0.04 3.95 3.99 1ya0A1 SER 198 HB3 0.05 0.03 0.11 -0.04 3.93 4.08 1ya0A1 LYS 199 H -0.01 0.29 -0.70 -0.55 8.42 7.45 1ya0A1 LYS 199 HA 0.00 0.17 0.81 -0.75 4.32 4.55 1ya0A1 LYS 199 HB2 -0.00 0.02 0.04 -0.04 1.87 1.90 1ya0A1 LYS 199 HB3 0.00 -0.07 0.12 -0.04 1.79 1.80 1ya0A1 LYS 199 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 1ya0A1 LYS 199 HG3 0.01 0.21 -0.07 -0.04 1.46 1.57 1ya0A1 LYS 199 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 1ya0A1 LYS 199 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1ya0A1 LYS 199 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 1ya0A1 LYS 199 HE3 0.02 0.06 -0.10 -0.04 2.99 2.92 1ya0A1 GLY 200 H -0.07 0.60 -0.21 -0.55 8.43 8.20 1ya0A1 GLY 200 HA2 -0.26 0.03 0.31 -0.51 4.01 3.58 1ya0A1 GLY 200 HA3 -0.08 0.04 0.41 -0.51 4.01 3.88 1ya0A1 ASP 201 H -0.10 0.54 -0.20 -0.55 8.40 8.09 1ya0A1 ASP 201 HA 0.00 0.12 0.74 -0.75 4.63 4.74 1ya0A1 ASP 201 HB2 0.01 0.12 -0.01 -0.04 2.71 2.79 1ya0A1 ASP 201 HB3 0.01 0.02 0.15 -0.04 2.70 2.84 1ya0A1 HIS 202 H -0.01 0.36 -0.07 -0.55 8.41 8.14 1ya0A1 HIS 202 HA 0.04 0.10 0.25 -0.75 4.63 4.26 1ya0A1 HIS 202 HB2 0.06 -0.05 0.05 -0.04 3.26 3.28 1ya0A1 HIS 202 HB3 0.05 0.04 -0.05 -0.04 3.20 3.20 1ya0A1 HIS 202 HD2 0.04 0.02 -0.04 -0.04 6.97 6.94 1ya0A1 HIS 202 HE1 0.03 0.04 0.05 -0.04 7.75 7.82 1ya0A1 LEU 203 H 0.18 0.12 -0.08 -0.55 8.37 8.04 1ya0A1 LEU 203 HA 0.15 0.12 0.36 -0.75 4.35 4.23 1ya0A1 LEU 203 HB2 0.18 0.02 0.07 -0.04 1.64 1.88 1ya0A1 LEU 203 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 1ya0A1 LEU 203 HG 0.18 0.00 -0.23 -0.04 1.64 1.55 1ya0A1 LEU 203 HD13 0.22 0.01 -0.06 -0.04 0.93 1.06 1ya0A1 LEU 203 HD23 0.11 0.01 -0.02 -0.04 0.89 0.96 1ya0A1 THR 204 H 0.09 0.06 -0.27 -0.55 8.28 7.62 1ya0A1 THR 204 HA -0.23 0.04 0.28 -0.75 4.39 3.73 1ya0A1 THR 204 HB 0.06 0.15 0.03 -0.04 4.32 4.52 1ya0A1 THR 204 HG23 0.16 0.02 -0.10 -0.04 1.22 1.25 1ya0A1 THR 205 H 0.01 0.42 -0.32 -0.55 8.28 7.84 1ya0A1 THR 205 HA -0.11 0.00 0.38 -0.75 4.39 3.91 1ya0A1 THR 205 HB -0.01 0.08 0.10 -0.04 4.32 4.45 1ya0A1 THR 205 HG23 -0.24 0.01 -0.14 -0.04 1.22 0.80 1ya0A1 ILE 206 H 0.02 0.63 -0.00 -0.55 8.25 8.35 1ya0A1 ILE 206 HA 0.06 -0.01 0.34 -0.75 4.18 3.81 1ya0A1 ILE 206 HB 0.03 0.06 0.11 -0.04 1.89 2.05 1ya0A1 ILE 206 HG12 0.09 0.23 0.07 -0.04 1.49 1.84 1ya0A1 ILE 206 HG13 0.06 -0.04 -0.02 -0.04 1.21 1.17 1ya0A1 ILE 206 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1ya0A1 ILE 206 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.87 1ya0A1 PHE 207 H -0.01 0.60 -0.25 -0.55 8.34 8.13 1ya0A1 PHE 207 HA -0.29 -0.00 0.34 -0.75 4.62 3.91 1ya0A1 PHE 207 HB2 -0.46 -0.07 0.04 -0.04 3.15 2.63 1ya0A1 PHE 207 HB3 -0.66 0.17 0.14 -0.04 3.06 2.67 1ya0A1 PHE 207 HD2 -0.98 0.04 -0.05 -0.04 7.28 6.25 1ya0A1 PHE 207 HE2 -0.57 0.02 -0.12 -0.04 7.38 6.67 1ya0A1 PHE 207 HZ -0.20 0.10 -0.14 -0.04 7.32 7.04 1ya0A1 TYR 208 H -0.13 0.57 -0.11 -0.55 8.29 8.07 1ya0A1 TYR 208 HA -0.47 0.03 0.43 -0.75 4.56 3.80 1ya0A1 TYR 208 HB2 -0.21 0.07 0.07 -0.04 3.06 2.96 1ya0A1 TYR 208 HB3 -0.15 0.17 -0.04 -0.04 2.98 2.93 1ya0A1 TYR 208 HD2 -0.03 -0.00 -0.11 -0.04 7.15 6.96 1ya0A1 TYR 208 HE2 0.17 0.01 -0.07 -0.04 6.85 6.91 1ya0A1 TYR 209 H -0.16 0.53 -0.17 -0.55 8.29 7.94 1ya0A1 TYR 209 HA -0.04 -0.01 0.46 -0.75 4.56 4.21 1ya0A1 TYR 209 HB2 -0.17 0.15 0.14 -0.04 3.06 3.13 1ya0A1 TYR 209 HB3 -0.15 -0.02 0.00 -0.04 2.98 2.76 1ya0A1 TYR 209 HD2 -0.02 -0.03 -0.06 -0.04 7.15 6.99 1ya0A1 TYR 209 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.71 1ya0A1 CYS 210 H -0.29 0.56 -0.17 -0.55 8.50 8.05 1ya0A1 CYS 210 HA -0.91 -0.01 0.37 -0.75 4.58 3.27 1ya0A1 CYS 210 HB2 -0.48 0.23 0.16 -0.04 2.97 2.84 1ya0A1 CYS 210 HB3 -0.56 -0.04 -0.02 -0.04 2.97 2.31 1ya0A1 ARG 211 H -0.46 0.45 -0.15 -0.55 8.46 7.75 1ya0A1 ARG 211 HA -0.22 0.06 0.36 -0.75 4.34 3.78 1ya0A1 ARG 211 HB2 -0.44 0.01 0.09 -0.04 1.90 1.52 1ya0A1 ARG 211 HB3 -1.23 0.06 -0.04 -0.04 1.80 0.55 1ya0A1 ARG 211 HG2 -1.24 0.08 -0.01 -0.04 1.67 0.46 1ya0A1 ARG 211 HG3 -1.15 -0.05 -0.07 -0.04 1.67 0.36 1ya0A1 ARG 211 HD2 -0.36 0.00 -0.01 -0.04 3.22 2.81 1ya0A1 ARG 211 HD3 -0.68 -0.08 -0.06 -0.04 3.22 2.35 1ya0A1 SER 212 H -0.04 0.37 -0.46 -0.55 8.46 7.79 1ya0A1 SER 212 HA 0.30 0.05 0.49 -0.75 4.49 4.58 1ya0A1 SER 212 HB2 0.18 0.01 0.02 -0.04 3.95 4.11 1ya0A1 SER 212 HB3 0.17 0.10 0.13 -0.04 3.93 4.29 1ya0A1 ILE 213 H 0.03 0.41 -0.26 -0.55 8.25 7.87 1ya0A1 ILE 213 HA 0.15 -0.02 0.62 -0.75 4.18 4.18 1ya0A1 ILE 213 HB 0.08 0.10 0.10 -0.04 1.89 2.14 1ya0A1 ILE 213 HG12 0.11 -0.12 -0.14 -0.04 1.49 1.30 1ya0A1 ILE 213 HG13 0.06 0.08 -0.13 -0.04 1.21 1.19 1ya0A1 ILE 213 HG23 0.36 -0.02 -0.12 -0.04 0.93 1.11 1ya0A1 ILE 213 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59 1ya0A1 ALA 214 H 0.13 0.50 -0.15 -0.55 8.40 8.33 1ya0A1 ALA 214 HA 0.11 0.14 0.81 -0.75 4.34 4.65 1ya0A1 ALA 214 HB3 0.09 -0.04 0.14 -0.04 1.41 1.56 1ya0A1 VAL 215 H 0.07 0.46 0.02 -0.55 8.24 8.24 1ya0A1 VAL 215 HA 0.03 0.24 0.67 -0.75 4.13 4.33 1ya0A1 VAL 215 HB 0.15 0.06 0.01 -0.04 2.12 2.31 1ya0A1 VAL 215 HG13 0.17 0.10 -0.25 -0.04 0.97 0.95 1ya0A1 VAL 215 HG23 0.18 -0.08 -0.58 -0.04 0.95 0.43 1ya0A1 LYS 216 H -0.03 0.17 0.18 -0.55 8.42 8.18 1ya0A1 LYS 216 HA -0.24 0.03 0.43 -0.75 4.32 3.78 1ya0A1 LYS 216 HB2 -0.42 0.01 0.11 -0.04 1.87 1.54 1ya0A1 LYS 216 HB3 -0.87 -0.03 0.09 -0.04 1.79 0.94 1ya0A1 LYS 216 HG2 -0.15 -0.00 0.07 -0.04 1.46 1.34 1ya0A1 LYS 216 HG3 -0.07 0.02 0.11 -0.04 1.46 1.48 1ya0A1 LYS 216 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1ya0A1 LYS 216 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.53 1ya0A1 LYS 216 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 1ya0A1 LYS 216 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1ya0A1 PHE 217 H 0.07 0.31 -0.36 -0.55 8.34 7.81 1ya0A1 PHE 217 HA 0.05 0.19 0.89 -0.75 4.62 4.99 1ya0A1 PHE 217 HB2 0.06 -0.00 0.19 -0.04 3.15 3.35 1ya0A1 PHE 217 HB3 0.05 -0.05 0.11 -0.04 3.06 3.13 1ya0A1 PHE 217 HD2 0.03 0.06 -0.08 -0.04 7.28 7.24 1ya0A1 PHE 217 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.28 1ya0A1 PHE 217 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1ya0A1 PRO 218 HA 0.19 0.22 0.52 -0.51 4.44 4.86 1ya0A1 PRO 218 HB2 0.13 -0.10 0.00 -0.04 2.28 2.27 1ya0A1 PRO 218 HB3 0.12 0.32 0.18 -0.04 2.02 2.60 1ya0A1 PRO 218 HG2 0.09 -0.11 0.05 -0.04 2.03 2.02 1ya0A1 PRO 218 HG3 0.07 0.04 0.09 -0.04 2.03 2.19 1ya0A1 PRO 218 HD2 0.05 0.08 0.08 -0.04 3.68 3.85 1ya0A1 PRO 218 HD3 0.03 0.53 -0.04 -0.04 3.65 4.13 1ya0A1 PHE 219 H 0.30 0.47 0.20 -0.55 8.34 8.76 1ya0A1 PHE 219 HA 0.07 0.13 0.61 -0.75 4.62 4.67 1ya0A1 PHE 219 HB2 0.06 -0.05 -0.32 -0.04 3.15 2.80 1ya0A1 PHE 219 HB3 0.07 -0.01 0.13 -0.04 3.06 3.21 1ya0A1 PHE 219 HD2 0.04 0.02 -0.02 -0.04 7.28 7.28 1ya0A1 PHE 219 HE2 0.03 0.04 -0.04 -0.04 7.38 7.36 1ya0A1 PHE 219 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 1ya0A1 PRO 220 HA -0.04 0.09 0.34 -0.51 4.44 4.33 1ya0A1 PRO 220 HB2 -0.23 -0.03 0.06 -0.04 2.28 2.04 1ya0A1 PRO 220 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1ya0A1 PRO 220 HG2 -0.06 0.02 0.10 -0.04 2.03 2.05 1ya0A1 PRO 220 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 1ya0A1 PRO 220 HD2 -0.26 -0.00 0.23 -0.04 3.68 3.61 1ya0A1 PRO 220 HD3 0.04 0.62 0.46 -0.04 3.65 4.73 1ya0A1 ALA 221 H -0.81 0.12 -0.31 -0.55 8.40 6.86 1ya0A1 ALA 221 HA -0.13 0.07 0.42 -0.75 4.34 3.95 1ya0A1 ALA 221 HB3 -0.20 0.02 0.01 -0.04 1.41 1.20 1ya0A1 ALA 222 H 0.08 0.66 -0.24 -0.55 8.40 8.35 1ya0A1 ALA 222 HA 0.07 0.01 0.41 -0.75 4.34 4.06 1ya0A1 ALA 222 HB3 0.20 0.06 0.03 -0.04 1.41 1.66 1ya0A1 SER 223 H 0.02 0.34 -0.22 -0.55 8.46 8.05 1ya0A1 SER 223 HA 0.05 0.08 0.42 -0.75 4.49 4.28 1ya0A1 SER 223 HB2 0.03 0.13 0.14 -0.04 3.95 4.21 1ya0A1 SER 223 HB3 0.09 0.00 -0.02 -0.04 3.93 3.97 1ya0A1 THR 224 H -0.03 0.26 -0.12 -0.55 8.28 7.84 1ya0A1 THR 224 HA -0.01 0.06 0.45 -0.75 4.39 4.14 1ya0A1 THR 224 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1ya0A1 THR 224 HG23 -0.04 0.08 0.09 -0.04 1.22 1.30 1ya0A1 ASN 225 H -0.16 0.40 -0.37 -0.55 8.53 7.86 1ya0A1 ASN 225 HA -0.18 0.04 0.43 -0.75 4.76 4.29 1ya0A1 ASN 225 HB2 -0.67 0.10 0.16 -0.04 2.88 2.43 1ya0A1 ASN 225 HB3 -0.86 -0.05 -0.03 -0.04 2.79 1.80 1ya0A1 ASN 225 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.91 1ya0A1 ASN 225 HD22 -0.06 -0.03 -0.11 -0.04 7.74 7.50 1ya0A1 LEU 226 H -0.40 0.63 -0.06 -0.55 8.37 8.00 1ya0A1 LEU 226 HA -0.31 -0.01 0.38 -0.75 4.35 3.66 1ya0A1 LEU 226 HB2 -0.28 0.05 0.08 -0.04 1.64 1.45 1ya0A1 LEU 226 HB3 -0.22 0.09 0.15 -0.04 1.64 1.62 1ya0A1 LEU 226 HG -0.50 -0.01 -0.25 -0.04 1.64 0.83 1ya0A1 LEU 226 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.74 1ya0A1 LEU 226 HD23 -0.65 0.01 -0.09 -0.04 0.89 0.11 1ya0A1 GLN 227 H -0.03 0.64 -0.07 -0.55 8.47 8.47 1ya0A1 GLN 227 HA 0.13 0.01 0.32 -0.75 4.36 4.07 1ya0A1 GLN 227 HB2 0.18 0.04 0.08 -0.04 2.15 2.41 1ya0A1 GLN 227 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1ya0A1 GLN 227 HG2 0.03 0.01 -0.28 -0.04 2.40 2.11 1ya0A1 GLN 227 HG3 0.06 -0.03 -0.06 -0.04 2.39 2.32 1ya0A1 GLN 227 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1ya0A1 GLN 227 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1ya0A1 LYS 228 H -0.05 0.53 -0.35 -0.55 8.42 8.00 1ya0A1 LYS 228 HA -0.00 -0.02 0.32 -0.75 4.32 3.87 1ya0A1 LYS 228 HB2 -0.02 0.05 0.13 -0.04 1.87 2.00 1ya0A1 LYS 228 HB3 -0.04 0.12 0.14 -0.04 1.79 1.97 1ya0A1 LYS 228 HG2 0.01 -0.02 -0.20 -0.04 1.46 1.21 1ya0A1 LYS 228 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1ya0A1 LYS 228 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1ya0A1 LYS 228 HD3 0.01 0.00 -0.04 -0.04 1.68 1.62 1ya0A1 LYS 228 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1ya0A1 LYS 228 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1ya0A1 ALA 229 H -0.06 0.53 -0.24 -0.55 8.40 8.09 1ya0A1 ALA 229 HA 0.05 0.00 0.47 -0.75 4.34 4.10 1ya0A1 ALA 229 HB3 0.09 0.00 0.09 -0.04 1.41 1.54 1ya0A1 LEU 230 H -0.02 0.86 0.03 -0.55 8.37 8.69 1ya0A1 LEU 230 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 1ya0A1 LEU 230 HB2 0.03 0.11 0.08 -0.04 1.64 1.81 1ya0A1 LEU 230 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 1ya0A1 LEU 230 HG -0.10 0.10 -0.02 -0.04 1.64 1.57 1ya0A1 LEU 230 HD13 -0.14 0.00 -0.18 -0.04 0.93 0.58 1ya0A1 LEU 230 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1ya0A1 SER 231 H 0.01 0.67 -0.18 -0.55 8.46 8.41 1ya0A1 SER 231 HA -0.02 0.01 0.35 -0.75 4.49 4.07 1ya0A1 SER 231 HB2 0.00 0.09 0.06 -0.04 3.95 4.07 1ya0A1 SER 231 HB3 -0.00 -0.05 -0.07 -0.04 3.93 3.77 1ya0A1 LYS 232 H 0.00 0.44 -0.24 -0.55 8.42 8.07 1ya0A1 LYS 232 HA 0.00 0.01 0.36 -0.75 4.32 3.94 1ya0A1 LYS 232 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1ya0A1 LYS 232 HB3 0.03 0.11 0.15 -0.04 1.79 2.04 1ya0A1 LYS 232 HG2 0.02 -0.02 -0.22 -0.04 1.46 1.19 1ya0A1 LYS 232 HG3 0.02 -0.03 0.02 -0.04 1.46 1.42 1ya0A1 LYS 232 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1ya0A1 LYS 232 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.65 1ya0A1 LYS 232 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.91 1ya0A1 LYS 232 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1ya0A1 ALA 233 H -0.00 0.55 -0.18 -0.55 8.40 8.22 1ya0A1 ALA 233 HA -0.03 -0.04 0.38 -0.75 4.34 3.89 1ya0A1 ALA 233 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1ya0A1 LEU 234 H -0.06 0.55 -0.23 -0.55 8.37 8.08 1ya0A1 LEU 234 HA -0.11 0.01 0.39 -0.75 4.35 3.88 1ya0A1 LEU 234 HB2 -0.10 0.13 0.06 -0.04 1.64 1.69 1ya0A1 LEU 234 HB3 -0.17 -0.08 0.13 -0.04 1.64 1.48 1ya0A1 LEU 234 HG -0.17 0.18 0.03 -0.04 1.64 1.64 1ya0A1 LEU 234 HD13 -0.20 -0.03 -0.28 -0.04 0.93 0.38 1ya0A1 LEU 234 HD23 -0.71 -0.02 0.01 -0.04 0.89 0.12 1ya0A1 GLU 235 H -0.03 0.46 -0.99 -0.55 8.60 7.49 1ya0A1 GLU 235 HA -0.01 0.07 0.73 -0.75 4.29 4.32 1ya0A1 GLU 235 HB2 -0.01 0.35 0.15 -0.04 2.09 2.55 1ya0A1 GLU 235 HB3 -0.00 -0.15 0.09 -0.04 1.99 1.88 1ya0A1 GLU 235 HG2 -0.00 -0.10 -0.00 -0.04 2.34 2.20 1ya0A1 GLU 235 HG3 -0.01 0.27 -0.04 -0.04 2.34 2.51 1ya0A1 SER 236 H -0.02 0.42 0.02 -0.55 8.46 8.33 1ya0A1 SER 236 HA -0.01 0.04 0.72 -0.75 4.49 4.50 1ya0A1 SER 236 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 1ya0A1 SER 236 HB3 -0.03 0.03 0.03 -0.04 3.93 3.92 1ya0A1 ARG 237 H -0.00 0.04 0.11 -0.55 8.46 8.06 1ya0A1 ARG 237 HA 0.02 0.14 0.51 -0.75 4.34 4.26 1ya0A1 ARG 237 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1ya0A1 ARG 237 HB3 0.02 0.13 -0.04 -0.04 1.80 1.86 1ya0A1 ARG 237 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 1ya0A1 ARG 237 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1ya0A1 ARG 237 HD2 0.03 -0.10 0.11 -0.04 3.22 3.22 1ya0A1 ARG 237 HD3 0.04 0.12 0.12 -0.04 3.22 3.46 1ya0A1 ASP 238 H 0.04 0.06 0.10 -0.55 8.40 8.05 1ya0A1 ASP 238 HA 0.05 0.02 0.33 -0.75 4.63 4.28 1ya0A1 ASP 238 HB2 0.07 0.03 -0.05 -0.04 2.71 2.72 1ya0A1 ASP 238 HB3 0.10 0.02 0.06 -0.04 2.70 2.83 1ya0A1 GLU 239 H 0.04 0.06 0.13 -0.55 8.60 8.28 1ya0A1 GLU 239 HA -0.03 0.03 0.46 -0.75 4.29 4.00 1ya0A1 GLU 239 HB2 0.07 0.05 0.08 -0.04 2.09 2.26 1ya0A1 GLU 239 HB3 -0.14 -0.10 0.05 -0.04 1.99 1.75 1ya0A1 GLU 239 HG2 -0.25 0.04 0.03 -0.04 2.34 2.13 1ya0A1 GLU 239 HG3 -0.25 0.02 0.07 -0.04 2.34 2.13 1ya0A1 VAL 240 H 0.03 0.06 0.19 -0.55 8.24 7.97 1ya0A1 VAL 240 HA 0.08 0.17 0.57 -0.75 4.13 4.21 1ya0A1 VAL 240 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 1ya0A1 VAL 240 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1ya0A1 VAL 240 HG23 0.03 0.02 0.02 -0.04 0.95 0.97 1ya0A1 LYS 241 H 0.12 -0.05 -0.05 -0.55 8.42 7.89 1ya0A1 LYS 241 HA 0.13 0.09 0.47 -0.75 4.32 4.26 1ya0A1 LYS 241 HB2 0.31 -0.02 -0.10 -0.04 1.87 2.02 1ya0A1 LYS 241 HB3 0.21 0.03 0.07 -0.04 1.79 2.05 1ya0A1 LYS 241 HG2 0.08 0.05 0.02 -0.04 1.46 1.56 1ya0A1 LYS 241 HG3 0.06 -0.10 0.08 -0.04 1.46 1.45 1ya0A1 LYS 241 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1ya0A1 LYS 241 HD3 0.09 0.09 0.05 -0.04 1.68 1.87 1ya0A1 LYS 241 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 1ya0A1 LYS 241 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1ya0A1 THR 242 H 0.12 0.09 0.17 -0.55 8.28 8.11 1ya0A1 THR 242 HA 0.06 0.22 0.70 -0.75 4.39 4.62 1ya0A1 THR 242 HB -0.01 0.02 0.09 -0.04 4.32 4.38 1ya0A1 THR 242 HG23 0.05 0.02 -0.03 -0.04 1.22 1.22 1ya0A1 LYS 243 H 0.16 0.03 -0.01 -0.55 8.42 8.05 1ya0A1 LYS 243 HA -0.04 0.20 0.83 -0.75 4.32 4.56 1ya0A1 LYS 243 HB2 0.02 0.00 -0.06 -0.04 1.87 1.79 1ya0A1 LYS 243 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 1ya0A1 LYS 243 HG2 0.04 0.06 -0.13 -0.04 1.46 1.39 1ya0A1 LYS 243 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 1ya0A1 LYS 243 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1ya0A1 LYS 243 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1ya0A1 LYS 243 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1ya0A1 LYS 243 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1ya0A1 TRP 244 H 0.12 0.21 0.03 -0.55 7.97 7.78 1ya0A1 TRP 244 HA 0.04 0.13 0.84 -0.75 4.62 4.89 1ya0A1 TRP 244 HB2 0.13 0.04 -0.02 -0.04 3.23 3.34 1ya0A1 TRP 244 HB3 0.13 -0.07 -0.00 -0.04 3.23 3.25 1ya0A1 TRP 244 HD1 0.05 -0.09 -0.87 -0.04 7.22 6.27 1ya0A1 TRP 244 HE1 0.05 0.40 -0.22 -0.04 10.20 10.40 1ya0A1 TRP 244 HE3 0.31 -0.06 -0.12 -0.04 7.59 7.68 1ya0A1 TRP 244 HZ2 0.06 0.05 -0.07 -0.04 7.44 7.44 1ya0A1 TRP 244 HZ3 0.06 0.02 -0.11 -0.04 7.13 7.06 1ya0A1 TRP 244 HH2 0.07 0.03 -0.08 -0.04 7.19 7.16 1ya0A1 GLY 245 H 0.16 0.04 0.21 -0.55 8.43 8.29 1ya0A1 GLY 245 HA2 0.05 0.31 0.81 -0.51 4.01 4.67 1ya0A1 GLY 245 HA3 0.05 0.04 0.36 -0.51 4.01 3.95 1ya0A1 VAL 246 H -0.05 0.28 0.15 -0.55 8.24 8.07 1ya0A1 VAL 246 HA 0.00 0.10 0.31 -0.75 4.13 3.79 1ya0A1 VAL 246 HB -0.05 -0.01 0.13 -0.04 2.12 2.15 1ya0A1 VAL 246 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1ya0A1 VAL 246 HG23 -0.40 0.10 0.04 -0.04 0.95 0.64 1ya0A1 SER 247 H 0.04 0.10 -0.20 -0.55 8.46 7.86 1ya0A1 SER 247 HA 0.08 0.08 0.39 -0.75 4.49 4.29 1ya0A1 SER 247 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 1ya0A1 SER 247 HB3 0.01 -0.02 0.02 -0.04 3.93 3.91 1ya0A1 ASP 248 H 0.03 0.10 -0.28 -0.55 8.40 7.71 1ya0A1 ASP 248 HA -0.21 0.10 0.49 -0.75 4.63 4.25 1ya0A1 ASP 248 HB2 -0.04 0.04 0.17 -0.04 2.71 2.84 1ya0A1 ASP 248 HB3 -0.81 0.05 -0.00 -0.04 2.70 1.90 1ya0A1 PHE 249 H 0.30 0.52 -0.09 -0.55 8.34 8.52 1ya0A1 PHE 249 HA 0.37 0.04 0.29 -0.75 4.62 4.56 1ya0A1 PHE 249 HB2 0.40 0.02 -0.04 -0.04 3.15 3.49 1ya0A1 PHE 249 HB3 0.29 0.09 0.09 -0.04 3.06 3.50 1ya0A1 PHE 249 HD2 0.43 -0.02 -0.17 -0.04 7.28 7.48 1ya0A1 PHE 249 HE2 0.03 0.11 -0.04 -0.04 7.38 7.45 1ya0A1 PHE 249 HZ -0.12 0.05 -0.07 -0.04 7.32 7.13 1ya0A1 ILE 250 H 0.33 0.55 -0.20 -0.55 8.25 8.38 1ya0A1 ILE 250 HA 0.26 0.00 0.32 -0.75 4.18 4.01 1ya0A1 ILE 250 HB 0.15 0.14 0.14 -0.04 1.89 2.27 1ya0A1 ILE 250 HG12 0.30 -0.04 0.02 -0.04 1.49 1.72 1ya0A1 ILE 250 HG13 0.41 0.14 0.06 -0.04 1.21 1.78 1ya0A1 ILE 250 HG23 0.16 -0.03 -0.13 -0.04 0.93 0.89 1ya0A1 ILE 250 HD13 0.19 -0.05 -0.03 -0.04 0.88 0.96 1ya0A1 LYS 251 H -0.03 0.40 -0.22 -0.55 8.42 8.02 1ya0A1 LYS 251 HA -0.06 -0.00 0.40 -0.75 4.32 3.89 1ya0A1 LYS 251 HB2 -0.13 0.04 0.18 -0.04 1.87 1.92 1ya0A1 LYS 251 HB3 -0.21 0.07 0.21 -0.04 1.79 1.82 1ya0A1 LYS 251 HG2 -0.12 0.01 -0.16 -0.04 1.46 1.16 1ya0A1 LYS 251 HG3 -0.13 -0.02 0.04 -0.04 1.46 1.31 1ya0A1 LYS 251 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.51 1ya0A1 LYS 251 HD3 -0.17 -0.04 -0.00 -0.04 1.68 1.43 1ya0A1 LYS 251 HE2 -0.09 0.07 -0.06 -0.04 2.99 2.88 1ya0A1 LYS 251 HE3 -0.09 0.01 0.00 -0.04 2.99 2.87 1ya0A1 ALA 252 H -0.27 0.64 -0.00 -0.55 8.40 8.21 1ya0A1 ALA 252 HA -0.07 0.01 0.39 -0.75 4.34 3.91 1ya0A1 ALA 252 HB3 -0.30 0.00 0.06 -0.04 1.41 1.13 1ya0A1 PHE 253 H -0.02 0.71 -0.20 -0.55 8.34 8.27 1ya0A1 PHE 253 HA -0.09 0.01 0.40 -0.75 4.62 4.19 1ya0A1 PHE 253 HB2 -0.61 0.02 0.01 -0.04 3.15 2.53 1ya0A1 PHE 253 HB3 -0.07 0.07 0.12 -0.04 3.06 3.14 1ya0A1 PHE 253 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 1ya0A1 PHE 253 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1ya0A1 PHE 253 HZ 0.14 0.16 -0.01 -0.04 7.32 7.57 1ya0A1 ILE 254 H 0.10 0.62 -0.07 -0.55 8.25 8.35 1ya0A1 ILE 254 HA -0.03 0.01 0.42 -0.75 4.18 3.82 1ya0A1 ILE 254 HB 0.02 0.15 0.12 -0.04 1.89 2.14 1ya0A1 ILE 254 HG12 0.12 -0.05 -0.03 -0.04 1.49 1.49 1ya0A1 ILE 254 HG13 0.18 0.23 0.07 -0.04 1.21 1.64 1ya0A1 ILE 254 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.78 1ya0A1 ILE 254 HD13 0.12 -0.04 -0.20 -0.04 0.88 0.72 1ya0A1 LYS 255 H 0.01 0.52 -0.17 -0.55 8.42 8.22 1ya0A1 LYS 255 HA -0.06 0.05 0.42 -0.75 4.32 3.98 1ya0A1 LYS 255 HB2 0.05 0.07 0.09 -0.04 1.87 2.04 1ya0A1 LYS 255 HB3 0.06 -0.04 -0.07 -0.04 1.79 1.71 1ya0A1 LYS 255 HG2 -0.06 -0.07 -0.24 -0.04 1.46 1.05 1ya0A1 LYS 255 HG3 -0.04 0.05 -0.07 -0.04 1.46 1.36 1ya0A1 LYS 255 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1ya0A1 LYS 255 HD3 -0.03 0.23 -0.05 -0.04 1.68 1.79 1ya0A1 LYS 255 HE2 -0.03 -0.04 -0.17 -0.04 2.99 2.70 1ya0A1 LYS 255 HE3 0.03 -0.10 -0.11 -0.04 2.99 2.78 1ya0A1 PHE 256 H 0.13 0.50 -0.28 -0.55 8.34 8.14 1ya0A1 PHE 256 HA 0.03 -0.02 0.32 -0.75 4.62 4.19 1ya0A1 PHE 256 HB2 -0.08 0.05 0.09 -0.04 3.15 3.17 1ya0A1 PHE 256 HB3 -0.35 0.26 0.15 -0.04 3.06 3.08 1ya0A1 PHE 256 HD2 -0.48 0.01 -0.20 -0.04 7.28 6.57 1ya0A1 PHE 256 HE2 -0.22 0.00 -0.07 -0.04 7.38 7.05 1ya0A1 PHE 256 HZ -0.17 0.03 -0.46 -0.04 7.32 6.68 1ya0A1 HIS 257 H 0.01 0.38 -0.25 -0.55 8.41 8.00 1ya0A1 HIS 257 HA 0.00 -0.01 0.44 -0.75 4.63 4.31 1ya0A1 HIS 257 HB2 -0.14 0.11 0.13 -0.04 3.26 3.31 1ya0A1 HIS 257 HB3 -0.06 -0.04 0.01 -0.04 3.20 3.07 1ya0A1 HIS 257 HD2 -1.28 0.23 -0.06 -0.04 6.97 5.82 1ya0A1 HIS 257 HE1 0.02 0.01 -0.11 -0.04 7.75 7.63 1ya0A1 GLY 258 H 0.00 0.48 -0.25 -0.55 8.43 8.11 1ya0A1 GLY 258 HA2 0.02 -0.06 0.36 -0.51 4.01 3.82 1ya0A1 GLY 258 HA3 -0.08 0.08 0.32 -0.51 4.01 3.82 1ya0A1 HIS 259 H -0.13 0.87 -0.01 -0.55 8.41 8.59 1ya0A1 HIS 259 HA -0.06 -0.00 0.32 -0.75 4.63 4.14 1ya0A1 HIS 259 HB2 -0.24 0.10 0.15 -0.04 3.26 3.23 1ya0A1 HIS 259 HB3 -0.17 -0.10 -0.06 -0.04 3.20 2.83 1ya0A1 HIS 259 HD2 -0.04 -0.05 -0.29 -0.04 6.97 6.54 1ya0A1 HIS 259 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.60 1ya0A1 VAL 260 H -0.15 0.53 -0.18 -0.55 8.24 7.90 1ya0A1 VAL 260 HA -0.08 -0.05 0.41 -0.75 4.13 3.67 1ya0A1 VAL 260 HB -0.10 0.04 0.15 -0.04 2.12 2.18 1ya0A1 VAL 260 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 1ya0A1 VAL 260 HG23 -0.42 0.01 0.03 -0.04 0.95 0.53 1ya0A1 TYR 261 H 0.14 0.69 0.05 -0.55 8.29 8.62 1ya0A1 TYR 261 HA -0.02 -0.00 0.34 -0.75 4.56 4.12 1ya0A1 TYR 261 HB2 0.02 0.02 0.12 -0.04 3.06 3.18 1ya0A1 TYR 261 HB3 -0.01 0.01 0.08 -0.04 2.98 3.03 1ya0A1 TYR 261 HD2 -0.16 0.00 -0.10 -0.04 7.15 6.85 1ya0A1 TYR 261 HE2 -0.20 -0.02 -0.05 -0.04 6.85 6.54 1ya0A1 LEU 262 H 0.08 0.65 -0.15 -0.55 8.37 8.42 1ya0A1 LEU 262 HA -0.06 0.07 0.60 -0.75 4.35 4.20 1ya0A1 LEU 262 HB2 0.00 0.05 -0.09 -0.04 1.64 1.56 1ya0A1 LEU 262 HB3 0.00 -0.07 0.02 -0.04 1.64 1.55 1ya0A1 LEU 262 HG 0.14 0.03 -0.03 -0.04 1.64 1.74 1ya0A1 LEU 262 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 1ya0A1 LEU 262 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.88 1ya0A1 SER 263 H -0.00 0.30 -0.56 -0.55 8.46 7.65 1ya0A1 SER 263 HA -0.01 0.00 0.38 -0.75 4.49 4.11 1ya0A1 SER 263 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 1ya0A1 SER 263 HB3 -0.02 0.12 -0.07 -0.04 3.93 3.92 1ya0A1 LYS 264 H 0.04 0.52 0.02 -0.55 8.42 8.45 1ya0A1 LYS 264 HA 0.03 0.09 0.84 -0.75 4.32 4.52 1ya0A1 LYS 264 HB2 0.00 0.04 -0.21 -0.04 1.87 1.66 1ya0A1 LYS 264 HB3 0.02 -0.00 -0.13 -0.04 1.79 1.64 1ya0A1 LYS 264 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 1ya0A1 LYS 264 HG3 0.02 -0.10 0.02 -0.04 1.46 1.35 1ya0A1 LYS 264 HD2 0.01 0.14 -0.00 -0.04 1.69 1.79 1ya0A1 LYS 264 HD3 -0.00 0.09 -0.11 -0.04 1.68 1.62 1ya0A1 LYS 264 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ya0A1 LYS 264 HE3 0.01 -0.08 0.03 -0.04 2.99 2.90 1ya0A1 SER 265 H 0.04 0.16 0.11 -0.55 8.46 8.24 1ya0A1 SER 265 HA 0.02 -0.04 0.37 -0.75 4.49 4.08 1ya0A1 SER 265 HB2 0.05 -0.06 0.21 -0.04 3.95 4.11 1ya0A1 SER 265 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 1ya0A1 LEU 266 H -0.02 0.13 -0.19 -0.55 8.37 7.75 1ya0A1 LEU 266 HA -0.15 0.16 0.30 -0.75 4.35 3.91 1ya0A1 LEU 266 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.50 1ya0A1 LEU 266 HB3 -0.07 0.01 0.01 -0.04 1.64 1.54 1ya0A1 LEU 266 HG -0.02 -0.03 -0.20 -0.04 1.64 1.35 1ya0A1 LEU 266 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1ya0A1 LEU 266 HD23 -0.04 0.05 -0.20 -0.04 0.89 0.65 1ya0A1 GLU 267 H -0.06 0.07 -0.39 -0.55 8.60 7.67 1ya0A1 GLU 267 HA -0.04 0.05 0.33 -0.75 4.29 3.87 1ya0A1 GLU 267 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 1ya0A1 GLU 267 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.96 1ya0A1 GLU 267 HG2 -0.06 0.10 -0.21 -0.04 2.34 2.13 1ya0A1 GLU 267 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 1ya0A1 LYS 268 H -0.20 0.37 -0.44 -0.55 8.42 7.59 1ya0A1 LYS 268 HA -0.09 0.04 0.38 -0.75 4.32 3.89 1ya0A1 LYS 268 HB2 -0.77 0.13 0.07 -0.04 1.87 1.26 1ya0A1 LYS 268 HB3 -0.26 -0.05 -0.01 -0.04 1.79 1.43 1ya0A1 LYS 268 HG2 -0.16 -0.06 0.07 -0.04 1.46 1.26 1ya0A1 LYS 268 HG3 -0.23 0.07 0.05 -0.04 1.46 1.31 1ya0A1 LYS 268 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1ya0A1 LYS 268 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 1ya0A1 LYS 268 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1ya0A1 LYS 268 HE3 0.07 0.08 0.00 -0.04 2.99 3.10 1ya0A1 LEU 269 H -0.21 0.36 -0.19 -0.55 8.37 7.78 1ya0A1 LEU 269 HA -0.10 0.00 0.31 -0.75 4.35 3.81 1ya0A1 LEU 269 HB2 -0.10 0.05 0.13 -0.04 1.64 1.67 1ya0A1 LEU 269 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.43 1ya0A1 LEU 269 HG -0.25 -0.00 0.11 -0.04 1.64 1.46 1ya0A1 LEU 269 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.65 1ya0A1 LEU 269 HD23 -0.64 -0.01 -0.01 -0.04 0.89 0.19 1ya0A1 SER 270 H -0.02 0.20 -0.10 -0.55 8.46 7.99 1ya0A1 SER 270 HA 0.04 0.02 0.35 -0.75 4.49 4.14 1ya0A1 SER 270 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1ya0A1 SER 270 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 1ya0A1 PRO 271 HA 0.03 0.04 0.51 -0.51 4.44 4.51 1ya0A1 PRO 271 HB2 0.05 0.06 0.04 -0.04 2.28 2.39 1ya0A1 PRO 271 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1ya0A1 PRO 271 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1ya0A1 PRO 271 HG3 0.02 -0.00 0.06 -0.04 2.03 2.06 1ya0A1 PRO 271 HD2 0.00 0.44 -0.07 -0.04 3.68 4.01 1ya0A1 PRO 271 HD3 0.00 0.05 0.10 -0.04 3.65 3.76 1ya0A1 LEU 272 H 0.07 0.56 -0.08 -0.55 8.37 8.37 1ya0A1 LEU 272 HA 0.19 -0.03 0.35 -0.75 4.35 4.10 1ya0A1 LEU 272 HB2 0.13 0.02 0.06 -0.04 1.64 1.80 1ya0A1 LEU 272 HB3 0.19 0.11 0.06 -0.04 1.64 1.96 1ya0A1 LEU 272 HG 0.31 -0.01 -0.18 -0.04 1.64 1.72 1ya0A1 LEU 272 HD13 0.30 -0.02 0.02 -0.04 0.93 1.19 1ya0A1 LEU 272 HD23 0.24 0.01 -0.08 -0.04 0.89 1.03 1ya0A1 ARG 273 H 0.15 0.75 -0.17 -0.55 8.46 8.64 1ya0A1 ARG 273 HA -0.01 -0.01 0.39 -0.75 4.34 3.94 1ya0A1 ARG 273 HB2 0.20 0.14 0.11 -0.04 1.90 2.31 1ya0A1 ARG 273 HB3 0.07 0.04 0.16 -0.04 1.80 2.04 1ya0A1 ARG 273 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.47 1ya0A1 ARG 273 HG3 0.03 0.03 0.05 -0.04 1.67 1.73 1ya0A1 ARG 273 HD2 0.01 0.08 0.09 -0.04 3.22 3.35 1ya0A1 ARG 273 HD3 0.06 -0.04 0.03 -0.04 3.22 3.23 1ya0A1 GLU 274 H 0.05 0.51 0.02 -0.55 8.60 8.64 1ya0A1 GLU 274 HA 0.03 -0.01 0.39 -0.75 4.29 3.95 1ya0A1 GLU 274 HB2 0.02 0.12 0.22 -0.04 2.09 2.41 1ya0A1 GLU 274 HB3 0.00 -0.05 0.04 -0.04 1.99 1.95 1ya0A1 GLU 274 HG2 0.03 0.08 0.12 -0.04 2.34 2.54 1ya0A1 GLU 274 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 1ya0A1 LYS 275 H 0.02 0.68 -0.15 -0.55 8.42 8.42 1ya0A1 LYS 275 HA -0.17 -0.01 0.45 -0.75 4.32 3.84 1ya0A1 LYS 275 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 1ya0A1 LYS 275 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 1ya0A1 LYS 275 HG2 -0.17 0.02 -0.04 -0.04 1.46 1.23 1ya0A1 LYS 275 HG3 -1.30 -0.08 -0.11 -0.04 1.46 -0.07 1ya0A1 LYS 275 HD2 -0.38 -0.06 0.10 -0.04 1.69 1.31 1ya0A1 LYS 275 HD3 -0.18 0.01 0.02 -0.04 1.68 1.49 1ya0A1 LYS 275 HE2 -0.26 0.05 0.01 -0.04 2.99 2.75 1ya0A1 LYS 275 HE3 -1.01 -0.10 -0.05 -0.04 2.99 1.79 1ya0A1 LEU 276 H 0.09 0.75 -0.08 -0.55 8.37 8.59 1ya0A1 LEU 276 HA 0.34 -0.08 0.40 -0.75 4.35 4.26 1ya0A1 LEU 276 HB2 0.09 0.19 0.21 -0.04 1.64 2.09 1ya0A1 LEU 276 HB3 0.36 -0.08 -0.02 -0.04 1.64 1.86 1ya0A1 LEU 276 HG 0.30 0.06 0.01 -0.04 1.64 1.96 1ya0A1 LEU 276 HD13 -0.10 -0.00 -0.14 -0.04 0.93 0.65 1ya0A1 LEU 276 HD23 0.12 -0.05 -0.17 -0.04 0.89 0.75 1ya0A1 GLU 277 H 0.14 0.66 -0.13 -0.55 8.60 8.73 1ya0A1 GLU 277 HA 0.43 -0.00 0.38 -0.75 4.29 4.35 1ya0A1 GLU 277 HB2 0.09 0.14 0.19 -0.04 2.09 2.46 1ya0A1 GLU 277 HB3 0.13 -0.03 -0.04 -0.04 1.99 2.01 1ya0A1 GLU 277 HG2 0.23 -0.04 -0.01 -0.04 2.34 2.48 1ya0A1 GLU 277 HG3 0.09 0.09 -0.01 -0.04 2.34 2.48 1ya0A1 GLU 278 H 0.01 0.65 -0.01 -0.55 8.60 8.70 1ya0A1 GLU 278 HA -0.06 0.02 0.39 -0.75 4.29 3.89 1ya0A1 GLU 278 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1ya0A1 GLU 278 HB3 -0.16 0.07 0.21 -0.04 1.99 2.07 1ya0A1 GLU 278 HG2 -0.14 -0.05 -0.24 -0.04 2.34 1.87 1ya0A1 GLU 278 HG3 -0.10 -0.02 0.03 -0.04 2.34 2.21 1ya0A1 GLN 279 H -0.11 0.68 -0.07 -0.55 8.47 8.43 1ya0A1 GLN 279 HA -0.09 -0.01 0.44 -0.75 4.36 3.94 1ya0A1 GLN 279 HB2 0.19 0.13 0.10 -0.04 2.15 2.52 1ya0A1 GLN 279 HB3 0.29 -0.13 -0.02 -0.04 2.02 2.12 1ya0A1 GLN 279 HG2 -0.77 0.23 0.09 -0.04 2.40 1.91 1ya0A1 GLN 279 HG3 -1.50 -0.09 -0.05 -0.04 2.39 0.71 1ya0A1 GLN 279 HE21 -0.21 0.01 0.08 -0.04 6.97 6.80 1ya0A1 GLN 279 HE22 -0.37 0.05 0.01 -0.04 7.69 7.34 1ya0A1 PHE 280 H 0.30 0.74 -0.17 -0.55 8.34 8.66 1ya0A1 PHE 280 HA -0.40 -0.10 0.37 -0.75 4.62 3.74 1ya0A1 PHE 280 HB2 -0.09 0.06 0.11 -0.04 3.15 3.20 1ya0A1 PHE 280 HB3 -0.26 0.13 0.15 -0.04 3.06 3.04 1ya0A1 PHE 280 HD2 -0.84 0.00 -0.06 -0.04 7.28 6.34 1ya0A1 PHE 280 HE2 -0.66 0.02 -0.06 -0.04 7.38 6.64 1ya0A1 PHE 280 HZ -0.41 -0.00 -0.08 -0.04 7.32 6.79 1ya0A1 LYS 281 H -0.07 0.56 -0.20 -0.55 8.42 8.15 1ya0A1 LYS 281 HA -0.49 0.01 0.36 -0.75 4.32 3.45 1ya0A1 LYS 281 HB2 -0.21 0.05 0.13 -0.04 1.87 1.79 1ya0A1 LYS 281 HB3 -0.29 0.16 0.20 -0.04 1.79 1.83 1ya0A1 LYS 281 HG2 -0.98 -0.01 -0.18 -0.04 1.46 0.25 1ya0A1 LYS 281 HG3 -0.89 -0.01 0.02 -0.04 1.46 0.54 1ya0A1 LYS 281 HD2 -0.22 -0.01 -0.01 -0.04 1.69 1.41 1ya0A1 LYS 281 HD3 -0.28 -0.02 -0.01 -0.04 1.68 1.34 1ya0A1 LYS 281 HE2 -0.34 0.01 -0.05 -0.04 2.99 2.57 1ya0A1 LYS 281 HE3 -0.35 0.02 -0.03 -0.04 2.99 2.58 1ya0A1 GLU 282 H -0.23 0.44 -0.04 -0.55 8.60 8.24 1ya0A1 GLU 282 HA -0.23 0.06 0.35 -0.75 4.29 3.72 1ya0A1 GLU 282 HB2 -0.15 0.05 0.12 -0.04 2.09 2.06 1ya0A1 GLU 282 HB3 -0.12 -0.00 0.14 -0.04 1.99 1.97 1ya0A1 GLU 282 HG2 -0.09 -0.01 -0.07 -0.04 2.34 2.13 1ya0A1 GLU 282 HG3 -0.09 0.00 0.02 -0.04 2.34 2.23 1ya0A1 LEU 283 H -0.17 0.69 -0.08 -0.55 8.37 8.28 1ya0A1 LEU 283 HA -0.21 -0.00 0.41 -0.75 4.35 3.80 1ya0A1 LEU 283 HB2 -0.28 0.13 0.12 -0.04 1.64 1.57 1ya0A1 LEU 283 HB3 -0.83 -0.14 -0.06 -0.04 1.64 0.57 1ya0A1 LEU 283 HG -0.07 0.13 0.03 -0.04 1.64 1.68 1ya0A1 LEU 283 HD13 -0.03 -0.04 -0.29 -0.04 0.93 0.53 1ya0A1 LEU 283 HD23 -0.16 0.02 -0.02 -0.04 0.89 0.70 1ya0A1 LEU 284 H -0.24 0.78 -0.01 -0.55 8.37 8.35 1ya0A1 LEU 284 HA 0.15 -0.16 0.34 -0.75 4.35 3.92 1ya0A1 LEU 284 HB2 -0.78 -0.04 0.10 -0.04 1.64 0.88 1ya0A1 LEU 284 HB3 -0.16 0.16 0.11 -0.04 1.64 1.72 1ya0A1 LEU 284 HG -0.07 0.07 -0.16 -0.04 1.64 1.44 1ya0A1 LEU 284 HD13 -0.15 -0.05 -0.03 -0.04 0.93 0.65 1ya0A1 LEU 284 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 1ya0A1 PHE 285 H 0.20 0.56 -0.28 -0.55 8.34 8.27 1ya0A1 PHE 285 HA -0.04 0.12 0.56 -0.75 4.62 4.51 1ya0A1 PHE 285 HB2 -0.12 0.08 0.15 -0.04 3.15 3.22 1ya0A1 PHE 285 HB3 -0.09 -0.05 0.07 -0.04 3.06 2.96 1ya0A1 PHE 285 HD2 -0.16 -0.13 -0.04 -0.04 7.28 6.91 1ya0A1 PHE 285 HE2 -0.22 -0.00 -0.02 -0.04 7.38 7.09 1ya0A1 PHE 285 HZ -0.31 -0.04 -0.03 -0.04 7.32 6.90 1ya0A1 GLN 286 H 0.01 0.41 -0.19 -0.55 8.47 8.15 1ya0A1 GLN 286 HA -0.02 0.11 0.67 -0.75 4.36 4.37 1ya0A1 GLN 286 HB2 -0.09 0.02 0.19 -0.04 2.15 2.22 1ya0A1 GLN 286 HB3 -0.07 -0.10 0.16 -0.04 2.02 1.97 1ya0A1 GLN 286 HG2 -0.03 -0.03 0.05 -0.04 2.40 2.34 1ya0A1 GLN 286 HG3 -0.03 0.15 0.03 -0.04 2.39 2.50 1ya0A1 GLN 286 HE21 -0.05 -0.08 -0.04 -0.04 6.97 6.76 1ya0A1 GLN 286 HE22 -0.05 0.04 -0.03 -0.04 7.69 7.61 1ya0A1 LYS 287 H 0.01 0.38 -0.52 -0.55 8.42 7.74 1ya0A1 LYS 287 HA -0.19 0.10 0.34 -0.75 4.32 3.81 1ya0A1 LYS 287 HB2 -0.14 0.29 0.00 -0.04 1.87 1.98 1ya0A1 LYS 287 HB3 -0.25 -0.11 0.28 -0.04 1.79 1.66 1ya0A1 LYS 287 HG2 -0.47 0.03 0.07 -0.04 1.46 1.04 1ya0A1 LYS 287 HG3 -0.11 0.10 -0.13 -0.04 1.46 1.28 1ya0A1 LYS 287 HD2 -0.12 -0.02 -0.01 -0.04 1.69 1.50 1ya0A1 LYS 287 HD3 -0.23 -0.08 0.05 -0.04 1.68 1.39 1ya0A1 LYS 287 HE2 -0.18 0.10 0.02 -0.04 2.99 2.89 1ya0A1 LYS 287 HE3 -0.06 0.05 0.02 -0.04 2.99 2.95 1ya0A1 ALA 288 H -0.19 0.48 -0.17 -0.55 8.40 7.98 1ya0A1 ALA 288 HA -0.20 0.12 0.39 -0.75 4.34 3.89 1ya0A1 ALA 288 HB3 -0.41 -0.05 0.04 -0.04 1.41 0.94 1ya0A1 PHE 289 H -0.06 0.15 -0.33 -0.55 8.34 7.55 1ya0A1 PHE 289 HA -0.07 0.12 0.87 -0.75 4.62 4.78 1ya0A1 PHE 289 HB2 -0.03 0.07 -0.14 -0.04 3.15 3.01 1ya0A1 PHE 289 HB3 -0.05 -0.08 -0.00 -0.04 3.06 2.89 1ya0A1 PHE 289 HD2 -0.16 0.02 -0.09 -0.04 7.28 7.00 1ya0A1 PHE 289 HE2 -0.38 0.04 -0.04 -0.04 7.38 6.95 1ya0A1 PHE 289 HZ -1.29 0.00 -0.09 -0.04 7.32 5.90 1ya0A1 ASN 290 H 0.11 0.02 0.19 -0.55 8.53 8.30 1ya0A1 ASN 290 HA -0.02 0.31 0.78 -0.75 4.76 5.08 1ya0A1 ASN 290 HB2 -0.04 -0.01 0.12 -0.04 2.88 2.92 1ya0A1 ASN 290 HB3 -0.03 0.17 0.05 -0.04 2.79 2.93 1ya0A1 ASN 290 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 1ya0A1 ASN 290 HD22 -0.02 0.15 0.03 -0.04 7.74 7.86 1ya0A1 SER 291 H 0.03 0.27 0.16 -0.55 8.46 8.37 1ya0A1 SER 291 HA 0.04 0.16 0.31 -0.75 4.49 4.24 1ya0A1 SER 291 HB2 0.01 0.21 0.24 -0.04 3.95 4.37 1ya0A1 SER 291 HB3 0.06 0.03 0.29 -0.04 3.93 4.26 1ya0A1 GLN 292 H -0.09 0.03 -0.51 -0.55 8.47 7.35 1ya0A1 GLN 292 HA -0.24 0.13 0.39 -0.75 4.36 3.88 1ya0A1 GLN 292 HB2 -0.15 0.05 0.04 -0.04 2.15 2.05 1ya0A1 GLN 292 HB3 -0.19 -0.06 0.05 -0.04 2.02 1.77 1ya0A1 GLN 292 HG2 -0.91 -0.04 -0.24 -0.04 2.40 1.16 1ya0A1 GLN 292 HG3 -0.30 0.06 -0.03 -0.04 2.39 2.08 1ya0A1 GLN 292 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1ya0A1 GLN 292 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.59 1ya0A1 GLN 293 H -0.15 0.18 -0.01 -0.55 8.47 7.94 1ya0A1 GLN 293 HA -0.28 0.03 0.40 -0.75 4.36 3.75 1ya0A1 GLN 293 HB2 0.03 0.06 0.13 -0.04 2.15 2.33 1ya0A1 GLN 293 HB3 0.02 0.02 0.01 -0.04 2.02 2.02 1ya0A1 GLN 293 HG2 0.03 -0.01 0.03 -0.04 2.40 2.40 1ya0A1 GLN 293 HG3 -0.06 -0.05 0.09 -0.04 2.39 2.32 1ya0A1 GLN 293 HE21 0.11 0.07 0.03 -0.04 6.97 7.13 1ya0A1 GLN 293 HE22 0.13 -0.05 0.01 -0.04 7.69 7.74 1ya0A1 LEU 294 H -0.12 0.36 -0.33 -0.55 8.37 7.73 1ya0A1 LEU 294 HA -0.20 0.02 0.30 -0.75 4.35 3.71 1ya0A1 LEU 294 HB2 -0.06 0.19 0.05 -0.04 1.64 1.78 1ya0A1 LEU 294 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.53 1ya0A1 LEU 294 HG -0.03 0.06 -0.20 -0.04 1.64 1.44 1ya0A1 LEU 294 HD13 0.04 0.05 -0.27 -0.04 0.93 0.71 1ya0A1 LEU 294 HD23 -0.33 -0.01 -0.11 -0.04 0.89 0.39 1ya0A1 VAL 295 H -0.15 0.39 -0.33 -0.55 8.24 7.61 1ya0A1 VAL 295 HA -0.01 0.04 0.41 -0.75 4.13 3.82 1ya0A1 VAL 295 HB -0.18 0.13 0.16 -0.04 2.12 2.19 1ya0A1 VAL 295 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1ya0A1 VAL 295 HG23 -0.03 0.06 -0.05 -0.04 0.95 0.89 1ya0A1 HIS 296 H -0.24 0.50 -0.07 -0.55 8.41 8.06 1ya0A1 HIS 296 HA -0.22 0.05 0.36 -0.75 4.63 4.06 1ya0A1 HIS 296 HB2 -0.18 0.04 0.13 -0.04 3.26 3.21 1ya0A1 HIS 296 HB3 -0.14 -0.03 -0.09 -0.04 3.20 2.90 1ya0A1 HIS 296 HD2 -1.19 -0.00 -0.11 -0.04 6.97 5.62 1ya0A1 HIS 296 HE1 -0.30 -0.03 -0.08 -0.04 7.75 7.30 1ya0A1 VAL 297 H -0.04 0.71 -0.14 -0.55 8.24 8.22 1ya0A1 VAL 297 HA 0.02 -0.01 0.36 -0.75 4.13 3.75 1ya0A1 VAL 297 HB -0.18 0.13 0.09 -0.04 2.12 2.11 1ya0A1 VAL 297 HG13 -0.39 -0.00 -0.20 -0.04 0.97 0.34 1ya0A1 VAL 297 HG23 -0.38 -0.01 -0.04 -0.04 0.95 0.48 1ya0A1 THR 298 H 0.02 0.47 -0.27 -0.55 8.28 7.95 1ya0A1 THR 298 HA 0.18 0.03 0.40 -0.75 4.39 4.24 1ya0A1 THR 298 HB 0.08 0.06 0.15 -0.04 4.32 4.57 1ya0A1 THR 298 HG23 0.22 -0.00 -0.08 -0.04 1.22 1.32 1ya0A1 VAL 299 H 0.06 0.80 -0.03 -0.55 8.24 8.53 1ya0A1 VAL 299 HA -0.07 0.03 0.37 -0.75 4.13 3.70 1ya0A1 VAL 299 HB 0.16 0.04 0.10 -0.04 2.12 2.37 1ya0A1 VAL 299 HG13 -0.72 -0.01 -0.14 -0.04 0.97 0.06 1ya0A1 VAL 299 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 1ya0A1 ILE 300 H 0.11 0.70 -0.20 -0.55 8.25 8.31 1ya0A1 ILE 300 HA 0.02 0.01 0.40 -0.75 4.18 3.85 1ya0A1 ILE 300 HB 0.18 0.10 0.09 -0.04 1.89 2.22 1ya0A1 ILE 300 HG12 -0.07 -0.04 -0.12 -0.04 1.49 1.22 1ya0A1 ILE 300 HG13 0.11 0.18 0.05 -0.04 1.21 1.50 1ya0A1 ILE 300 HG23 -0.65 -0.02 -0.12 -0.04 0.93 0.09 1ya0A1 ILE 300 HD13 0.14 -0.03 -0.13 -0.04 0.88 0.81 1ya0A1 ASN 301 H 0.17 0.49 -0.30 -0.55 8.53 8.34 1ya0A1 ASN 301 HA 0.28 -0.03 0.40 -0.75 4.76 4.66 1ya0A1 ASN 301 HB2 0.18 0.16 0.19 -0.04 2.88 3.37 1ya0A1 ASN 301 HB3 0.04 -0.06 -0.03 -0.04 2.79 2.71 1ya0A1 ASN 301 HD21 0.10 -0.08 -0.11 -0.04 7.03 6.91 1ya0A1 ASN 301 HD22 0.22 -0.01 -0.08 -0.04 7.74 7.83 1ya0A1 LEU 302 H -0.03 0.60 -0.14 -0.55 8.37 8.25 1ya0A1 LEU 302 HA -0.79 0.01 0.39 -0.75 4.35 3.20 1ya0A1 LEU 302 HB2 0.13 0.09 0.12 -0.04 1.64 1.94 1ya0A1 LEU 302 HB3 -0.09 -0.08 -0.06 -0.04 1.64 1.37 1ya0A1 LEU 302 HG -0.06 0.17 -0.08 -0.04 1.64 1.63 1ya0A1 LEU 302 HD13 0.13 0.00 -0.16 -0.04 0.93 0.86 1ya0A1 LEU 302 HD23 -0.96 -0.01 -0.05 -0.04 0.89 -0.17 1ya0A1 PHE 303 H 0.28 0.68 -0.19 -0.55 8.34 8.56 1ya0A1 PHE 303 HA 0.08 -0.04 0.35 -0.75 4.62 4.26 1ya0A1 PHE 303 HB2 0.19 0.02 0.08 -0.04 3.15 3.40 1ya0A1 PHE 303 HB3 0.01 0.17 0.20 -0.04 3.06 3.40 1ya0A1 PHE 303 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 1ya0A1 PHE 303 HE2 -0.11 -0.01 -0.08 -0.04 7.38 7.14 1ya0A1 PHE 303 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1ya0A1 GLN 304 H 0.19 0.54 -0.12 -0.55 8.47 8.54 1ya0A1 GLN 304 HA -0.09 0.01 0.32 -0.75 4.36 3.83 1ya0A1 GLN 304 HB2 0.20 0.11 0.12 -0.04 2.15 2.54 1ya0A1 GLN 304 HB3 0.12 -0.05 -0.07 -0.04 2.02 1.98 1ya0A1 GLN 304 HG2 0.43 0.01 0.04 -0.04 2.40 2.84 1ya0A1 GLN 304 HG3 1.00 -0.03 0.01 -0.04 2.39 3.33 1ya0A1 GLN 304 HE21 0.23 0.01 -0.06 -0.04 6.97 7.11 1ya0A1 GLN 304 HE22 0.11 0.01 0.01 -0.04 7.69 7.77 1ya0A1 LEU 305 H -0.16 0.57 -0.18 -0.55 8.37 8.05 1ya0A1 LEU 305 HA 0.04 -0.06 0.33 -0.75 4.35 3.91 1ya0A1 LEU 305 HB2 -0.72 0.10 0.17 -0.04 1.64 1.15 1ya0A1 LEU 305 HB3 -0.38 0.00 -0.02 -0.04 1.64 1.20 1ya0A1 LEU 305 HG -0.39 0.03 -0.01 -0.04 1.64 1.23 1ya0A1 LEU 305 HD13 -1.19 -0.01 -0.13 -0.04 0.93 -0.44 1ya0A1 LEU 305 HD23 -0.69 -0.03 -0.06 -0.04 0.89 0.07 1ya0A1 HIS 306 H -0.15 0.64 -0.09 -0.55 8.41 8.27 1ya0A1 HIS 306 HA -0.02 0.16 0.27 -0.75 4.63 4.28 1ya0A1 HIS 306 HB2 -0.24 0.01 0.11 -0.04 3.26 3.10 1ya0A1 HIS 306 HB3 -0.27 0.12 0.11 -0.04 3.20 3.12 1ya0A1 HIS 306 HD2 -0.41 0.10 0.02 -0.04 6.97 6.63 1ya0A1 HIS 306 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 1ya0A1 HIS 307 H -0.13 0.70 -0.19 -0.55 8.41 8.24 1ya0A1 HIS 307 HA -0.20 -0.06 0.34 -0.75 4.63 3.96 1ya0A1 HIS 307 HB2 -0.73 -0.05 0.03 -0.04 3.26 2.47 1ya0A1 HIS 307 HB3 -0.32 0.09 0.12 -0.04 3.20 3.05 1ya0A1 HIS 307 HD2 0.02 -0.03 -0.00 -0.04 6.97 6.91 1ya0A1 HIS 307 HE1 -0.20 0.04 -0.02 -0.04 7.75 7.53 1ya0A1 LEU 308 H 0.04 0.53 -0.36 -0.55 8.37 8.03 1ya0A1 LEU 308 HA -0.09 0.02 0.64 -0.75 4.35 4.17 1ya0A1 LEU 308 HB2 0.29 0.16 0.15 -0.04 1.64 2.20 1ya0A1 LEU 308 HB3 0.12 -0.14 0.00 -0.04 1.64 1.58 1ya0A1 LEU 308 HG 0.19 0.12 -0.08 -0.04 1.64 1.82 1ya0A1 LEU 308 HD13 0.15 -0.05 -0.16 -0.04 0.93 0.83 1ya0A1 LEU 308 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1ya0A1 ARG 309 H -0.03 0.63 -0.03 -0.55 8.46 8.48 1ya0A1 ARG 309 HA -0.18 -0.01 0.70 -0.75 4.34 4.08 1ya0A1 ARG 309 HB2 -0.60 0.01 0.09 -0.04 1.90 1.36 1ya0A1 ARG 309 HB3 -0.37 -0.05 0.04 -0.04 1.80 1.39 1ya0A1 ARG 309 HG2 -0.50 0.09 -0.05 -0.04 1.67 1.17 1ya0A1 ARG 309 HG3 -0.60 -0.09 -0.56 -0.04 1.67 0.38 1ya0A1 ARG 309 HD2 -2.77 -0.01 -0.06 -0.04 3.22 0.34 1ya0A1 ARG 309 HD3 -1.09 -0.00 -0.05 -0.04 3.22 2.04 1ya0A1 ASP 310 H -0.25 0.04 0.08 -0.55 8.40 7.72 1ya0A1 ASP 310 HA -0.71 0.22 0.59 -0.75 4.63 3.98 1ya0A1 ASP 310 HB2 -0.21 -0.16 0.22 -0.04 2.71 2.52 1ya0A1 ASP 310 HB3 -0.62 0.20 0.10 -0.04 2.70 2.34 1ya0A1 PHE 311 H 0.13 0.19 0.14 -0.55 8.34 8.25 1ya0A1 PHE 311 HA 0.05 0.18 0.40 -0.75 4.62 4.49 1ya0A1 PHE 311 HB2 0.06 -0.05 0.06 -0.04 3.15 3.18 1ya0A1 PHE 311 HB3 0.03 0.05 0.09 -0.04 3.06 3.19 1ya0A1 PHE 311 HD2 0.13 -0.00 0.05 -0.04 7.28 7.41 1ya0A1 PHE 311 HE2 -0.02 0.05 -0.10 -0.04 7.38 7.27 1ya0A1 PHE 311 HZ 0.04 0.34 0.04 -0.04 7.32 7.70 1ya0A1 SER 312 H 0.07 0.02 -0.48 -0.55 8.46 7.53 1ya0A1 SER 312 HA 0.11 0.08 0.41 -0.75 4.49 4.34 1ya0A1 SER 312 HB2 0.20 0.01 0.03 -0.04 3.95 4.15 1ya0A1 SER 312 HB3 0.06 0.01 0.07 -0.04 3.93 4.02 1ya0A1 ASN 313 H 0.05 0.38 -0.29 -0.55 8.53 8.13 1ya0A1 ASN 313 HA 0.12 0.20 0.38 -0.75 4.76 4.70 1ya0A1 ASN 313 HB2 0.00 -0.07 0.04 -0.04 2.88 2.81 1ya0A1 ASN 313 HB3 -0.06 0.11 -0.11 -0.04 2.79 2.69 1ya0A1 ASN 313 HD21 -0.19 -0.05 -0.04 -0.04 7.03 6.71 1ya0A1 ASN 313 HD22 -0.19 0.03 -0.13 -0.04 7.74 7.41 1ya0A1 GLU 314 H 0.07 0.33 -0.66 -0.55 8.60 7.79 1ya0A1 GLU 314 HA 0.02 0.04 0.58 -0.75 4.29 4.18 1ya0A1 GLU 314 HB2 0.11 0.22 0.11 -0.04 2.09 2.49 1ya0A1 GLU 314 HB3 0.07 -0.03 0.16 -0.04 1.99 2.14 1ya0A1 GLU 314 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.17 1ya0A1 GLU 314 HG3 0.07 0.17 0.11 -0.04 2.34 2.64 1ya0A1 THR 315 H 0.03 0.47 -0.45 -0.55 8.28 7.77 1ya0A1 THR 315 HA 0.01 0.15 0.90 -0.75 4.39 4.69 1ya0A1 THR 315 HB 0.02 -0.03 0.30 -0.04 4.32 4.57 1ya0A1 THR 315 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.11 1ya0A1 GLU 316 H -0.05 0.31 0.24 -0.55 8.60 8.55 1ya0A1 GLU 316 HA -0.13 0.09 0.74 -0.75 4.29 4.24 1ya0A1 GLU 316 HB2 -0.21 -0.00 -0.04 -0.04 2.09 1.80 1ya0A1 GLU 316 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.88 1ya0A1 GLU 316 HG2 -0.01 0.11 0.21 -0.04 2.34 2.60 1ya0A1 GLU 316 HG3 -0.16 -0.03 -0.10 -0.04 2.34 2.01 1ya0A1 GLN 317 H -0.21 0.11 0.14 -0.55 8.47 7.96 1ya0A1 GLN 317 HA -0.25 0.12 0.61 -0.75 4.36 4.09 1ya0A1 GLN 317 HB2 -0.12 -0.06 0.17 -0.04 2.15 2.10 1ya0A1 GLN 317 HB3 -0.10 0.04 0.02 -0.04 2.02 1.93 1ya0A1 GLN 317 HG2 -0.08 0.10 -0.06 -0.04 2.40 2.33 1ya0A1 GLN 317 HG3 -0.10 -0.02 0.09 -0.04 2.39 2.32 1ya0A1 GLN 317 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1ya0A1 GLN 317 HE22 -0.03 0.08 0.00 -0.04 7.69 7.70 1ya0A1 HIS 318 H -0.25 0.20 0.21 -0.55 8.41 8.02 1ya0A1 HIS 318 HA -0.22 0.13 0.75 -0.75 4.63 4.55 1ya0A1 HIS 318 HB2 -0.66 0.02 -0.01 -0.04 3.26 2.57 1ya0A1 HIS 318 HB3 -0.46 0.01 0.09 -0.04 3.20 2.79 1ya0A1 HIS 318 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.66 1ya0A1 HIS 318 HE1 -0.05 -0.15 -0.37 -0.04 7.75 7.13 1ya0A1 THR 319 H -0.23 0.14 0.18 -0.55 8.28 7.82 1ya0A1 THR 319 HA -0.17 0.15 0.80 -0.75 4.39 4.42 1ya0A1 THR 319 HB -0.13 -0.02 0.12 -0.04 4.32 4.25 1ya0A1 THR 319 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 1ya0A1 TYR 320 H 0.01 0.22 0.17 -0.55 8.29 8.13 1ya0A1 TYR 320 HA -0.05 0.18 1.03 -0.75 4.56 4.96 1ya0A1 TYR 320 HB2 -0.06 -0.01 0.04 -0.04 3.06 3.00 1ya0A1 TYR 320 HB3 -0.05 -0.05 -0.03 -0.04 2.98 2.80 1ya0A1 TYR 320 HD2 -0.11 -0.03 -0.04 -0.04 7.15 6.93 1ya0A1 TYR 320 HE2 -0.19 0.09 -0.01 -0.04 6.85 6.70 1ya0A1 SER 321 H 0.08 0.16 0.16 -0.55 8.46 8.32 1ya0A1 SER 321 HA 0.02 0.14 0.45 -0.75 4.49 4.35 1ya0A1 SER 321 HB2 0.01 0.16 0.16 -0.04 3.95 4.24 1ya0A1 SER 321 HB3 0.03 -0.05 0.16 -0.04 3.93 4.04 1ya0A1 GLN 322 H 0.02 0.18 0.21 -0.55 8.47 8.34 1ya0A1 GLN 322 HA 0.03 0.17 0.50 -0.75 4.36 4.32 1ya0A1 GLN 322 HB2 0.01 -0.03 0.19 -0.04 2.15 2.28 1ya0A1 GLN 322 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 1ya0A1 GLN 322 HG2 0.02 0.04 0.07 -0.04 2.40 2.50 1ya0A1 GLN 322 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 1ya0A1 GLN 322 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 1ya0A1 GLN 322 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1ya0A1 ASP 323 H 0.02 0.10 -0.03 -0.55 8.40 7.93 1ya0A1 ASP 323 HA 0.01 0.10 0.45 -0.75 4.63 4.43 1ya0A1 ASP 323 HB2 0.01 -0.02 0.10 -0.04 2.71 2.75 1ya0A1 ASP 323 HB3 -0.00 0.12 -0.03 -0.04 2.70 2.76 1ya0A1 GLU 324 H 0.04 0.00 -0.37 -0.55 8.60 7.72 1ya0A1 GLU 324 HA 0.03 0.16 0.44 -0.75 4.29 4.16 1ya0A1 GLU 324 HB2 0.11 0.00 0.07 -0.04 2.09 2.23 1ya0A1 GLU 324 HB3 0.06 0.13 0.06 -0.04 1.99 2.20 1ya0A1 GLU 324 HG2 0.03 0.15 0.05 -0.04 2.34 2.53 1ya0A1 GLU 324 HG3 0.03 -0.15 0.07 -0.04 2.34 2.25 1ya0A1 GLN 325 H 0.05 0.38 -0.37 -0.55 8.47 7.98 1ya0A1 GLN 325 HA 0.04 0.06 0.43 -0.75 4.36 4.14 1ya0A1 GLN 325 HB2 0.05 0.14 0.16 -0.04 2.15 2.46 1ya0A1 GLN 325 HB3 0.06 -0.05 0.00 -0.04 2.02 1.99 1ya0A1 GLN 325 HG2 0.07 -0.09 -0.05 -0.04 2.40 2.29 1ya0A1 GLN 325 HG3 0.07 0.15 -0.04 -0.04 2.39 2.52 1ya0A1 GLN 325 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 1ya0A1 GLN 325 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.69 1ya0A1 LEU 326 H 0.03 0.42 -0.16 -0.55 8.37 8.12 1ya0A1 LEU 326 HA 0.03 0.01 0.37 -0.75 4.35 4.01 1ya0A1 LEU 326 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1ya0A1 LEU 326 HB3 -0.00 0.14 0.15 -0.04 1.64 1.89 1ya0A1 LEU 326 HG -0.04 0.01 -0.15 -0.04 1.64 1.42 1ya0A1 LEU 326 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 1ya0A1 LEU 326 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 1ya0A1 CYS 327 H 0.02 0.38 -0.37 -0.55 8.50 7.99 1ya0A1 CYS 327 HA -0.08 0.01 0.42 -0.75 4.58 4.17 1ya0A1 CYS 327 HB2 0.04 0.15 0.15 -0.04 2.97 3.27 1ya0A1 CYS 327 HB3 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1ya0A1 TRP 328 H 0.19 0.56 -0.00 -0.55 7.97 8.17 1ya0A1 TRP 328 HA -0.06 0.04 0.43 -0.75 4.62 4.28 1ya0A1 TRP 328 HB2 -0.17 0.07 0.10 -0.04 3.23 3.19 1ya0A1 TRP 328 HB3 -0.14 0.03 0.17 -0.04 3.23 3.26 1ya0A1 TRP 328 HD1 -0.07 -0.03 -0.14 -0.04 7.22 6.94 1ya0A1 TRP 328 HE1 -0.01 -0.04 -0.05 -0.04 10.20 10.05 1ya0A1 TRP 328 HE3 -0.09 0.01 0.01 -0.04 7.59 7.47 1ya0A1 TRP 328 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.40 1ya0A1 TRP 328 HZ3 0.02 0.19 0.01 -0.04 7.13 7.31 1ya0A1 TRP 328 HH2 0.26 0.05 -0.06 -0.04 7.19 7.40 1ya0A1 THR 329 H 0.14 0.72 -0.20 -0.55 8.28 8.39 1ya0A1 THR 329 HA -0.02 -0.04 0.35 -0.75 4.39 3.92 1ya0A1 THR 329 HB 0.04 0.12 0.14 -0.04 4.32 4.58 1ya0A1 THR 329 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.00 1ya0A1 GLN 330 H -0.01 0.59 -0.09 -0.55 8.47 8.41 1ya0A1 GLN 330 HA 0.03 0.01 0.47 -0.75 4.36 4.12 1ya0A1 GLN 330 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 1ya0A1 GLN 330 HB3 0.11 -0.06 -0.03 -0.04 2.02 2.00 1ya0A1 GLN 330 HG2 -0.01 0.21 0.13 -0.04 2.40 2.70 1ya0A1 GLN 330 HG3 -0.05 -0.09 -0.01 -0.04 2.39 2.20 1ya0A1 GLN 330 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1ya0A1 GLN 330 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1ya0A1 LEU 331 H -0.04 0.87 -0.03 -0.55 8.37 8.62 1ya0A1 LEU 331 HA 0.20 -0.01 0.44 -0.75 4.35 4.23 1ya0A1 LEU 331 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1ya0A1 LEU 331 HB3 -0.13 0.08 0.13 -0.04 1.64 1.69 1ya0A1 LEU 331 HG -0.19 0.00 -0.32 -0.04 1.64 1.10 1ya0A1 LEU 331 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 1ya0A1 LEU 331 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1ya0A1 LEU 332 H -0.43 0.86 0.01 -0.55 8.37 8.26 1ya0A1 LEU 332 HA -0.35 0.02 0.38 -0.75 4.35 3.65 1ya0A1 LEU 332 HB2 -1.17 0.28 0.17 -0.04 1.64 0.87 1ya0A1 LEU 332 HB3 -0.37 -0.04 -0.05 -0.04 1.64 1.14 1ya0A1 LEU 332 HG -1.00 0.02 0.01 -0.04 1.64 0.64 1ya0A1 LEU 332 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.70 1ya0A1 LEU 332 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1ya0A1 ALA 333 H -0.13 0.40 -0.42 -0.55 8.40 7.70 1ya0A1 ALA 333 HA -0.05 0.04 0.38 -0.75 4.34 3.96 1ya0A1 ALA 333 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1ya0A1 LEU 334 H -0.11 0.59 -0.05 -0.55 8.37 8.25 1ya0A1 LEU 334 HA -0.27 -0.02 0.37 -0.75 4.35 3.68 1ya0A1 LEU 334 HB2 -0.42 0.03 0.14 -0.04 1.64 1.35 1ya0A1 LEU 334 HB3 -0.41 0.13 0.13 -0.04 1.64 1.46 1ya0A1 LEU 334 HG -1.50 -0.04 -0.15 -0.04 1.64 -0.09 1ya0A1 LEU 334 HD13 -0.44 -0.02 0.01 -0.04 0.93 0.43 1ya0A1 LEU 334 HD23 -1.01 -0.00 -0.05 -0.04 0.89 -0.22 1ya0A1 PHE 335 H -0.06 0.49 -0.36 -0.55 8.34 7.85 1ya0A1 PHE 335 HA -0.25 -0.01 0.40 -0.75 4.62 4.01 1ya0A1 PHE 335 HB2 -0.20 -0.00 0.05 -0.04 3.15 2.95 1ya0A1 PHE 335 HB3 -0.17 0.17 0.13 -0.04 3.06 3.15 1ya0A1 PHE 335 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1ya0A1 PHE 335 HE2 0.19 -0.00 -0.06 -0.04 7.38 7.47 1ya0A1 PHE 335 HZ 0.26 0.11 0.04 -0.04 7.32 7.69 1ya0A1 MET 336 H -0.01 0.57 -0.06 -0.55 8.47 8.42 1ya0A1 MET 336 HA -0.29 0.02 0.45 -0.75 4.52 3.95 1ya0A1 MET 336 HB2 -0.07 0.09 0.13 -0.04 2.15 2.26 1ya0A1 MET 336 HB3 -0.14 -0.03 0.03 -0.04 2.03 1.85 1ya0A1 MET 336 HG2 0.11 0.18 0.02 -0.04 2.63 2.90 1ya0A1 MET 336 HG3 0.02 -0.03 -0.09 -0.04 2.56 2.42 1ya0A1 MET 336 HE3 -0.08 -0.01 -0.02 -0.04 2.10 1.95 1ya0A1 SER 337 H -0.07 0.66 -0.13 -0.55 8.46 8.37 1ya0A1 SER 337 HA 0.08 0.02 0.42 -0.75 4.49 4.25 1ya0A1 SER 337 HB2 0.03 0.10 0.14 -0.04 3.95 4.18 1ya0A1 SER 337 HB3 0.17 -0.06 -0.02 -0.04 3.93 3.98 1ya0A1 PHE 338 H 0.08 0.64 -0.14 -0.55 8.34 8.36 1ya0A1 PHE 338 HA -0.02 -0.02 0.36 -0.75 4.62 4.19 1ya0A1 PHE 338 HB2 -0.27 0.16 0.18 -0.04 3.15 3.18 1ya0A1 PHE 338 HB3 -0.37 -0.06 -0.06 -0.04 3.06 2.53 1ya0A1 PHE 338 HD2 -0.34 -0.05 -0.08 -0.04 7.28 6.76 1ya0A1 PHE 338 HE2 -0.21 -0.05 -0.18 -0.04 7.38 6.91 1ya0A1 PHE 338 HZ 0.12 -0.05 -0.11 -0.04 7.32 7.25 1ya0A1 LEU 339 H -0.20 0.66 -0.16 -0.55 8.37 8.13 1ya0A1 LEU 339 HA -0.08 -0.03 0.29 -0.75 4.35 3.78 1ya0A1 LEU 339 HB2 -0.51 0.01 0.08 -0.04 1.64 1.18 1ya0A1 LEU 339 HB3 -0.31 0.13 0.16 -0.04 1.64 1.58 1ya0A1 LEU 339 HG -0.15 0.00 -0.31 -0.04 1.64 1.14 1ya0A1 LEU 339 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ya0A1 LEU 339 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.72 1ya0A1 GLY 340 H -0.02 0.59 -0.26 -0.55 8.43 8.20 1ya0A1 GLY 340 HA2 0.18 0.00 0.43 -0.51 4.01 4.11 1ya0A1 GLY 340 HA3 0.28 0.06 0.32 -0.51 4.01 4.15 1ya0A1 ILE 341 H 0.14 0.63 -0.07 -0.55 8.25 8.39 1ya0A1 ILE 341 HA -0.09 0.01 0.41 -0.75 4.18 3.74 1ya0A1 ILE 341 HB 0.24 0.09 0.14 -0.04 1.89 2.33 1ya0A1 ILE 341 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 1ya0A1 ILE 341 HG13 0.14 0.17 0.07 -0.04 1.21 1.56 1ya0A1 ILE 341 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.64 1ya0A1 ILE 341 HD13 0.18 -0.05 -0.07 -0.04 0.88 0.90 1ya0A1 LEU 342 H 0.08 0.65 -0.23 -0.55 8.37 8.33 1ya0A1 LEU 342 HA -0.07 -0.01 0.42 -0.75 4.35 3.93 1ya0A1 LEU 342 HB2 0.02 0.18 0.06 -0.04 1.64 1.86 1ya0A1 LEU 342 HB3 -0.02 -0.11 -0.09 -0.04 1.64 1.38 1ya0A1 LEU 342 HG 0.24 0.10 -0.06 -0.04 1.64 1.88 1ya0A1 LEU 342 HD13 0.05 -0.04 -0.25 -0.04 0.93 0.65 1ya0A1 LEU 342 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1ya0A1 CYS 343 H 0.02 0.45 -0.27 -0.55 8.50 8.16 1ya0A1 CYS 343 HA -0.00 -0.00 0.45 -0.75 4.58 4.27 1ya0A1 CYS 343 HB2 0.19 0.14 0.06 -0.04 2.97 3.31 1ya0A1 CYS 343 HB3 0.15 -0.05 -0.25 -0.04 2.97 2.78 1ya0A1 LYS 344 H -0.19 0.30 -0.36 -0.55 8.42 7.61 1ya0A1 LYS 344 HA -0.33 0.08 0.63 -0.75 4.32 3.95 1ya0A1 LYS 344 HB2 -0.51 0.09 0.14 -0.04 1.87 1.54 1ya0A1 LYS 344 HB3 -0.38 -0.01 -0.13 -0.04 1.79 1.23 1ya0A1 LYS 344 HG2 -1.25 -0.02 -0.01 -0.04 1.46 0.14 1ya0A1 LYS 344 HG3 -2.67 0.00 -0.03 -0.04 1.46 -1.28 1ya0A1 LYS 344 HD2 -2.05 -0.01 -0.03 -0.04 1.69 -0.44 1ya0A1 LYS 344 HD3 -1.29 -0.02 -0.04 -0.04 1.68 0.29 1ya0A1 LYS 344 HE2 -0.24 -0.04 -0.04 -0.04 2.99 2.63 1ya0A1 LYS 344 HE3 -0.18 0.02 -0.07 -0.04 2.99 2.72 1ya0A1 CYS 345 H -0.24 0.38 -0.03 -0.55 8.50 8.06 1ya0A1 CYS 345 HA -1.01 0.00 0.32 -0.75 4.58 3.14 1ya0A1 CYS 345 HB2 -0.30 -0.00 0.11 -0.04 2.97 2.74 1ya0A1 CYS 345 HB3 -0.33 0.06 0.10 -0.04 2.97 2.76 1ya0A1 PRO 346 HA 0.07 0.08 0.24 -0.51 4.44 4.31 1ya0A1 PRO 346 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1ya0A1 PRO 346 HB3 0.00 -0.11 0.03 -0.04 2.02 1.90 1ya0A1 PRO 346 HG2 -0.06 0.03 0.02 -0.04 2.03 1.97 1ya0A1 PRO 346 HG3 -0.15 -0.19 0.05 -0.04 2.03 1.71 1ya0A1 PRO 346 HD2 -0.14 0.18 -0.86 -0.04 3.68 2.82 1ya0A1 PRO 346 HD3 -0.21 0.22 -0.04 -0.04 3.65 3.57 1ya0A1 LEU 347 H -0.03 0.19 -0.06 -0.55 8.37 7.93 1ya0A1 LEU 347 HA -0.02 -0.02 0.28 -0.75 4.35 3.84 1ya0A1 LEU 347 HB2 -0.06 0.08 0.05 -0.04 1.64 1.67 1ya0A1 LEU 347 HB3 -0.03 -0.08 0.14 -0.04 1.64 1.62 1ya0A1 LEU 347 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1ya0A1 LEU 347 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 1ya0A1 LEU 347 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 1ya0A1 GLN 348 H -0.18 0.40 -0.93 -0.55 8.47 7.21 1ya0A1 GLN 348 HA -0.14 -0.02 0.90 -0.75 4.36 4.35 1ya0A1 GLN 348 HB2 -0.45 0.16 0.04 -0.04 2.15 1.86 1ya0A1 GLN 348 HB3 -0.26 -0.07 -0.02 -0.04 2.02 1.64 1ya0A1 GLN 348 HG2 -0.12 -0.04 -0.07 -0.04 2.40 2.13 1ya0A1 GLN 348 HG3 -0.23 0.04 -0.20 -0.04 2.39 1.97 1ya0A1 GLN 348 HE21 0.24 -0.06 -0.05 -0.04 6.97 7.06 1ya0A1 GLN 348 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 1ya0A1 ASN 349 H -0.13 0.09 0.12 -0.55 8.53 8.06 1ya0A1 ASN 349 HA -0.12 -0.02 0.26 -0.75 4.76 4.12 1ya0A1 ASN 349 HB2 -0.10 0.24 -0.02 -0.04 2.88 2.96 1ya0A1 ASN 349 HB3 -0.08 -0.05 0.11 -0.04 2.79 2.73 1ya0A1 ASN 349 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 1ya0A1 ASN 349 HD22 -0.05 0.09 -0.12 -0.04 7.74 7.63 1ya0A1 SER 351 HA -0.00 -0.02 0.23 -0.75 4.49 3.94 1ya0A1 SER 351 HB2 0.01 -0.14 0.15 -0.04 3.95 3.93 1ya0A1 SER 351 HB3 0.01 0.14 -0.01 -0.04 3.93 4.02 1ya0A1 GLN 352 H 0.03 0.16 0.05 -0.55 8.47 8.17 1ya0A1 GLN 352 HA 0.02 0.04 0.23 -0.75 4.36 3.90 1ya0A1 GLN 352 HB2 0.02 -0.05 -0.01 -0.04 2.15 2.08 1ya0A1 GLN 352 HB3 0.01 0.03 0.19 -0.04 2.02 2.20 1ya0A1 GLN 352 HG2 -0.01 -0.00 0.09 -0.04 2.40 2.44 1ya0A1 GLN 352 HG3 -0.01 0.02 0.10 -0.04 2.39 2.46 1ya0A1 GLN 352 HE21 -0.06 -0.02 0.03 -0.04 6.97 6.88 1ya0A1 GLN 352 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 1ya0A1 GLU 353 H 0.11 1.85 0.91 -0.55 8.60 10.93 1ya0A1 GLU 353 HA 0.19 -0.04 0.50 -0.75 4.29 4.18 1ya0A1 GLU 353 HB2 0.04 0.01 -0.06 -0.04 2.09 2.05 1ya0A1 GLU 353 HB3 0.07 -0.01 0.11 -0.04 1.99 2.11 1ya0A1 GLU 353 HG2 0.04 0.05 0.11 -0.04 2.34 2.50 1ya0A1 GLU 353 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1ya0A1 GLU 354 H 0.32 0.16 0.03 -0.55 8.60 8.56 1ya0A1 GLU 354 HA -0.14 0.05 0.30 -0.75 4.29 3.74 1ya0A1 GLU 354 HB2 0.01 0.44 0.59 -0.04 2.09 3.09 1ya0A1 GLU 354 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.95 1ya0A1 GLU 354 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 1ya0A1 GLU 354 HG3 0.08 -0.02 -0.20 -0.04 2.34 2.16 1ya0A1 SER 355 H 0.03 0.23 -0.75 -0.55 8.46 7.42 1ya0A1 SER 355 HA -0.07 0.23 0.65 -0.75 4.49 4.54 1ya0A1 SER 355 HB2 -0.02 0.01 -0.02 -0.04 3.95 3.88 1ya0A1 SER 355 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.78 1ya0A1 TYR 356 H 0.02 -0.06 -0.36 -0.55 8.29 7.34 1ya0A1 TYR 356 HA 0.06 0.05 0.48 -0.75 4.56 4.40 1ya0A1 TYR 356 HB2 -0.03 0.35 0.20 -0.04 3.06 3.55 1ya0A1 TYR 356 HB3 -0.01 0.01 0.12 -0.04 2.98 3.06 1ya0A1 TYR 356 HD2 -0.03 0.11 -0.10 -0.04 7.15 7.10 1ya0A1 TYR 356 HE2 -0.00 -0.08 -0.17 -0.04 6.85 6.55 1ya0A1 ASN 357 H -0.76 -0.01 -0.46 -0.55 8.53 6.75 1ya0A1 ASN 357 HA -0.17 0.27 0.89 -0.75 4.76 5.00 1ya0A1 ASN 357 HB2 -0.14 -0.20 0.18 -0.04 2.88 2.67 1ya0A1 ASN 357 HB3 -0.38 0.08 -0.01 -0.04 2.79 2.44 1ya0A1 ASN 357 HD21 -0.11 0.00 -0.01 -0.04 7.03 6.87 1ya0A1 ASN 357 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 1ya0A1 ALA 358 H -0.11 0.10 0.12 -0.55 8.40 7.97 1ya0A1 ALA 358 HA -0.04 -0.07 0.34 -0.75 4.34 3.81 1ya0A1 ALA 358 HB3 -0.05 0.10 0.04 -0.04 1.41 1.46 1ya0A1 TYR 359 H 0.14 0.36 -0.53 -0.55 8.29 7.71 1ya0A1 TYR 359 HA -0.05 0.07 0.89 -0.75 4.56 4.72 1ya0A1 TYR 359 HB2 -0.04 -0.20 0.01 -0.04 3.06 2.79 1ya0A1 TYR 359 HB3 -0.05 0.04 0.08 -0.04 2.98 3.01 1ya0A1 TYR 359 HD2 -0.05 -0.01 -0.18 -0.04 7.15 6.87 1ya0A1 TYR 359 HE2 -0.06 0.17 0.09 -0.04 6.85 7.02 1ya0A1 PRO 360 HA -0.20 0.06 0.38 -0.51 4.44 4.17 1ya0A1 PRO 360 HB2 -0.22 0.09 -0.01 -0.04 2.28 2.10 1ya0A1 PRO 360 HB3 -0.30 0.08 0.09 -0.04 2.02 1.85 1ya0A1 PRO 360 HG2 -0.58 0.21 0.03 -0.04 2.03 1.65 1ya0A1 PRO 360 HG3 -1.29 0.09 0.01 -0.04 2.03 0.79 1ya0A1 PRO 360 HD2 -0.29 -0.14 0.09 -0.04 3.68 3.30 1ya0A1 PRO 360 HD3 -0.84 0.09 0.04 -0.04 3.65 2.90 1ya0A1 LEU 361 H -0.09 0.03 -0.24 -0.55 8.37 7.52 1ya0A1 LEU 361 HA 0.01 0.07 0.26 -0.75 4.35 3.93 1ya0A1 LEU 361 HB2 -0.02 0.10 0.02 -0.04 1.64 1.70 1ya0A1 LEU 361 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 1ya0A1 LEU 361 HG -0.04 -0.34 0.15 -0.04 1.64 1.36 1ya0A1 LEU 361 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 1ya0A1 LEU 361 HD23 0.11 0.04 -0.00 -0.04 0.89 0.99 1ya0A1 PRO 362 HA 0.04 0.06 0.48 -0.51 4.44 4.52 1ya0A1 PRO 362 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 1ya0A1 PRO 362 HB3 0.03 -0.06 0.05 -0.04 2.02 2.00 1ya0A1 PRO 362 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1ya0A1 PRO 362 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 1ya0A1 PRO 362 HD2 -0.01 0.37 -0.37 -0.04 3.68 3.63 1ya0A1 PRO 362 HD3 -0.01 0.13 -0.15 -0.04 3.65 3.58 1ya0A1 ALA 363 H -0.00 0.34 -0.27 -0.55 8.40 7.92 1ya0A1 ALA 363 HA 0.05 0.02 0.37 -0.75 4.34 4.02 1ya0A1 ALA 363 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1ya0A1 VAL 364 H 0.03 0.36 -0.25 -0.55 8.24 7.83 1ya0A1 VAL 364 HA 0.06 0.07 0.38 -0.75 4.13 3.88 1ya0A1 VAL 364 HB 0.06 0.03 0.03 -0.04 2.12 2.20 1ya0A1 VAL 364 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 1ya0A1 VAL 364 HG23 0.00 0.05 -0.26 -0.04 0.95 0.71 1ya0A1 LYS 365 H 0.08 0.59 -0.11 -0.55 8.42 8.42 1ya0A1 LYS 365 HA 0.12 0.03 0.30 -0.75 4.32 4.01 1ya0A1 LYS 365 HB2 0.08 0.04 0.09 -0.04 1.87 2.05 1ya0A1 LYS 365 HB3 0.09 0.07 0.16 -0.04 1.79 2.07 1ya0A1 LYS 365 HG2 0.10 0.00 -0.07 -0.04 1.46 1.45 1ya0A1 LYS 365 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.44 1ya0A1 LYS 365 HD2 0.12 0.03 -0.16 -0.04 1.69 1.64 1ya0A1 LYS 365 HD3 0.13 -0.00 -0.45 -0.04 1.68 1.32 1ya0A1 LYS 365 HE2 0.12 0.05 -0.10 -0.04 2.99 3.02 1ya0A1 LYS 365 HE3 0.11 -0.08 -0.08 -0.04 2.99 2.90 1ya0A1 VAL 366 H 0.12 0.57 -0.17 -0.55 8.24 8.21 1ya0A1 VAL 366 HA 0.17 0.03 0.29 -0.75 4.13 3.86 1ya0A1 VAL 366 HB 0.13 0.03 0.06 -0.04 2.12 2.30 1ya0A1 VAL 366 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1ya0A1 VAL 366 HG23 0.12 0.07 -0.00 -0.04 0.95 1.10 1ya0A1 SER 367 H 0.18 0.47 -0.31 -0.55 8.46 8.26 1ya0A1 SER 367 HA 0.53 -0.02 0.35 -0.75 4.49 4.60 1ya0A1 SER 367 HB2 0.13 0.14 0.18 -0.04 3.95 4.36 1ya0A1 SER 367 HB3 0.06 -0.07 -0.00 -0.04 3.93 3.88 1ya0A1 MET 368 H 0.21 0.76 -0.10 -0.55 8.47 8.79 1ya0A1 MET 368 HA 0.30 -0.03 0.37 -0.75 4.52 4.40 1ya0A1 MET 368 HB2 0.16 0.09 0.07 -0.04 2.15 2.43 1ya0A1 MET 368 HB3 0.20 -0.06 -0.04 -0.04 2.03 2.09 1ya0A1 MET 368 HG2 0.19 0.22 -0.02 -0.04 2.63 2.98 1ya0A1 MET 368 HG3 0.20 -0.05 -0.09 -0.04 2.56 2.58 1ya0A1 MET 368 HE3 0.37 -0.01 -0.09 -0.04 2.10 2.33 1ya0A1 ASP 369 H 0.17 0.71 -0.14 -0.55 8.40 8.60 1ya0A1 ASP 369 HA 0.02 -0.01 0.32 -0.75 4.63 4.21 1ya0A1 ASP 369 HB2 0.15 0.12 0.11 -0.04 2.71 3.05 1ya0A1 ASP 369 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.65 1ya0A1 TRP 370 H 0.38 0.43 -0.41 -0.55 7.97 7.81 1ya0A1 TRP 370 HA 0.03 0.11 0.49 -0.75 4.62 4.49 1ya0A1 TRP 370 HB2 0.06 -0.02 0.01 -0.04 3.23 3.24 1ya0A1 TRP 370 HB3 0.08 0.13 0.10 -0.04 3.23 3.49 1ya0A1 TRP 370 HD1 -0.05 0.18 -0.02 -0.04 7.22 7.29 1ya0A1 TRP 370 HE1 -0.21 -0.03 -0.04 -0.04 10.20 9.88 1ya0A1 TRP 370 HE3 -0.14 0.07 -0.10 -0.04 7.59 7.38 1ya0A1 TRP 370 HZ2 0.04 0.06 -0.11 -0.04 7.44 7.39 1ya0A1 TRP 370 HZ3 -0.27 -0.02 -0.07 -0.04 7.13 6.72 1ya0A1 TRP 370 HH2 -0.09 -0.04 -0.06 -0.04 7.19 6.96 1ya0A1 LEU 371 H 0.31 0.43 -0.01 -0.55 8.37 8.55 1ya0A1 LEU 371 HA -0.42 -0.01 0.35 -0.75 4.35 3.52 1ya0A1 LEU 371 HB2 0.25 0.10 0.12 -0.04 1.64 2.07 1ya0A1 LEU 371 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1ya0A1 LEU 371 HG 0.52 0.12 0.01 -0.04 1.64 2.25 1ya0A1 LEU 371 HD13 0.37 -0.02 -0.09 -0.04 0.93 1.15 1ya0A1 LEU 371 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1ya0A1 ARG 372 H -0.05 0.56 -0.37 -0.55 8.46 8.05 1ya0A1 ARG 372 HA -0.72 -0.01 0.25 -0.75 4.34 3.11 1ya0A1 ARG 372 HB2 -0.40 -0.03 0.01 -0.04 1.90 1.44 1ya0A1 ARG 372 HB3 -0.35 0.22 0.02 -0.04 1.80 1.64 1ya0A1 ARG 372 HG2 -1.04 0.01 -0.14 -0.04 1.67 0.47 1ya0A1 ARG 372 HG3 -2.91 -0.05 0.01 -0.04 1.67 -1.32 1ya0A1 ARG 372 HD2 -0.41 -0.05 -0.05 -0.04 3.22 2.68 1ya0A1 ARG 372 HD3 -0.38 0.03 -0.05 -0.04 3.22 2.79 1ya0A1 LEU 373 H -0.24 0.46 -0.55 -0.55 8.37 7.49 1ya0A1 LEU 373 HA -0.10 0.11 0.78 -0.75 4.35 4.39 1ya0A1 LEU 373 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 1ya0A1 LEU 373 HB3 0.25 -0.12 0.14 -0.04 1.64 1.88 1ya0A1 LEU 373 HG -0.07 0.30 0.06 -0.04 1.64 1.88 1ya0A1 LEU 373 HD13 0.12 -0.03 0.04 -0.04 0.93 1.01 1ya0A1 LEU 373 HD23 -0.12 -0.02 -0.14 -0.04 0.89 0.58 1ya0A1 ARG 374 H -0.30 0.43 -0.27 -0.55 8.46 7.77 1ya0A1 ARG 374 HA -0.10 0.17 0.93 -0.75 4.34 4.59 1ya0A1 ARG 374 HB2 -0.92 0.01 0.14 -0.04 1.90 1.09 1ya0A1 ARG 374 HB3 -0.39 -0.14 0.07 -0.04 1.80 1.30 1ya0A1 ARG 374 HG2 -0.93 0.09 -0.29 -0.04 1.67 0.50 1ya0A1 ARG 374 HG3 -1.54 -0.05 -0.10 -0.04 1.67 -0.07 1ya0A1 ARG 374 HD2 -0.12 0.16 -0.05 -0.04 3.22 3.17 1ya0A1 ARG 374 HD3 -0.41 -0.04 -0.13 -0.04 3.22 2.59 1ya0A1 PRO 375 HA 0.42 0.10 0.39 -0.51 4.44 4.84 1ya0A1 PRO 375 HB2 0.12 -0.03 0.10 -0.04 2.28 2.42 1ya0A1 PRO 375 HB3 0.18 0.05 0.07 -0.04 2.02 2.27 1ya0A1 PRO 375 HG2 0.17 0.03 0.04 -0.04 2.03 2.24 1ya0A1 PRO 375 HG3 0.37 0.12 0.00 -0.04 2.03 2.49 1ya0A1 PRO 375 HD2 0.09 0.08 0.08 -0.04 3.68 3.89 1ya0A1 PRO 375 HD3 0.09 0.22 -0.65 -0.04 3.65 3.26 1ya0A1 ARG 376 H 0.07 0.20 -0.16 -0.55 8.46 8.02 1ya0A1 ARG 376 HA 0.09 0.06 0.33 -0.75 4.34 4.06 1ya0A1 ARG 376 HB2 0.03 0.04 -0.04 -0.04 1.90 1.88 1ya0A1 ARG 376 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1ya0A1 ARG 376 HG2 0.04 -0.04 0.02 -0.04 1.67 1.66 1ya0A1 ARG 376 HG3 0.04 0.04 0.06 -0.04 1.67 1.78 1ya0A1 ARG 376 HD2 0.01 0.19 0.04 -0.04 3.22 3.41 1ya0A1 ARG 376 HD3 0.01 -0.09 -0.02 -0.04 3.22 3.09 1ya0A1 VAL 377 H -0.00 0.62 -0.53 -0.55 8.24 7.79 1ya0A1 VAL 377 HA 0.15 -0.00 0.50 -0.75 4.13 4.02 1ya0A1 VAL 377 HB -0.30 0.32 0.13 -0.04 2.12 2.23 1ya0A1 VAL 377 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1ya0A1 VAL 377 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1ya0A1 PHE 378 H 0.18 0.63 -0.06 -0.55 8.34 8.54 1ya0A1 PHE 378 HA 0.14 0.03 0.38 -0.75 4.62 4.41 1ya0A1 PHE 378 HB2 0.05 0.21 0.12 -0.04 3.15 3.49 1ya0A1 PHE 378 HB3 0.04 -0.06 0.07 -0.04 3.06 3.06 1ya0A1 PHE 378 HD2 0.12 0.04 0.03 -0.04 7.28 7.43 1ya0A1 PHE 378 HE2 0.09 0.05 -0.15 -0.04 7.38 7.32 1ya0A1 PHE 378 HZ 0.13 -0.03 -0.13 -0.04 7.32 7.25 1ya0A1 GLN 379 H 0.16 0.28 -0.70 -0.55 8.47 7.66 1ya0A1 GLN 379 HA 0.12 0.11 0.62 -0.75 4.36 4.46 1ya0A1 GLN 379 HB2 0.09 0.21 0.02 -0.04 2.15 2.43 1ya0A1 GLN 379 HB3 0.08 -0.09 0.06 -0.04 2.02 2.03 1ya0A1 GLN 379 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.38 1ya0A1 GLN 379 HG3 0.11 0.02 -0.08 -0.04 2.39 2.39 1ya0A1 GLN 379 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1ya0A1 GLN 379 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 1ya0A1 GLU 380 H 0.14 0.42 -0.30 -0.55 8.60 8.32 1ya0A1 GLU 380 HA 0.14 0.01 0.47 -0.75 4.29 4.15 1ya0A1 GLU 380 HB2 0.14 0.34 0.18 -0.04 2.09 2.71 1ya0A1 GLU 380 HB3 0.17 -0.22 -0.03 -0.04 1.99 1.87 1ya0A1 GLU 380 HG2 0.23 0.14 0.14 -0.04 2.34 2.82 1ya0A1 GLU 380 HG3 0.41 -0.00 0.07 -0.04 2.34 2.78 1ya0A1 ALA 381 H 0.11 0.16 0.19 -0.55 8.40 8.32 1ya0A1 ALA 381 HA 0.07 0.12 0.40 -0.75 4.34 4.18 1ya0A1 ALA 381 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1ya0A1 VAL 382 H 0.07 0.11 -0.11 -0.55 8.24 7.76 1ya0A1 VAL 382 HA 0.03 0.07 0.31 -0.75 4.13 3.78 1ya0A1 VAL 382 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1ya0A1 VAL 382 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1ya0A1 VAL 382 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.72 1ya0A1 VAL 383 H 0.07 0.27 -0.78 -0.55 8.24 7.26 1ya0A1 VAL 383 HA 0.02 0.11 0.66 -0.75 4.13 4.17 1ya0A1 VAL 383 HB 0.12 0.18 0.03 -0.04 2.12 2.41 1ya0A1 VAL 383 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 1ya0A1 VAL 383 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.83 1ya0A1 ASP 384 H 0.09 0.59 0.04 -0.55 8.40 8.58 1ya0A1 ASP 384 HA 0.13 0.06 0.37 -0.75 4.63 4.44 1ya0A1 ASP 384 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 1ya0A1 ASP 384 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.61 1ya0A1 GLU 385 H 0.04 0.51 -0.22 -0.55 8.60 8.39 1ya0A1 GLU 385 HA 0.04 -0.01 0.30 -0.75 4.29 3.87 1ya0A1 GLU 385 HB2 0.04 0.17 0.07 -0.04 2.09 2.33 1ya0A1 GLU 385 HB3 0.01 0.13 -0.08 -0.04 1.99 2.02 1ya0A1 GLU 385 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 1ya0A1 GLU 385 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 1ya0A1 ARG 386 H -0.08 0.36 -0.70 -0.55 8.46 7.49 1ya0A1 ARG 386 HA -0.71 0.15 0.93 -0.75 4.34 3.96 1ya0A1 ARG 386 HB2 -0.28 0.10 0.10 -0.04 1.90 1.78 1ya0A1 ARG 386 HB3 -0.67 -0.09 0.15 -0.04 1.80 1.15 1ya0A1 ARG 386 HG2 -0.12 -0.02 -0.14 -0.04 1.67 1.35 1ya0A1 ARG 386 HG3 -0.09 0.08 -0.13 -0.04 1.67 1.49 1ya0A1 ARG 386 HD2 -0.08 0.08 0.01 -0.04 3.22 3.20 1ya0A1 ARG 386 HD3 -0.12 -0.05 -0.15 -0.04 3.22 2.85 1ya0A1 GLN 387 H -0.08 0.59 -0.19 -0.55 8.47 8.25 1ya0A1 GLN 387 HA -0.16 0.06 0.48 -0.75 4.36 3.98 1ya0A1 GLN 387 HB2 0.43 -0.05 0.21 -0.04 2.15 2.70 1ya0A1 GLN 387 HB3 0.28 0.06 0.14 -0.04 2.02 2.46 1ya0A1 GLN 387 HG2 0.07 0.26 0.11 -0.04 2.40 2.79 1ya0A1 GLN 387 HG3 0.09 -0.05 -0.06 -0.04 2.39 2.34 1ya0A1 GLN 387 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1ya0A1 GLN 387 HE22 0.08 -0.02 0.00 -0.04 7.69 7.71 1ya0A1 TYR 388 H -0.63 0.08 -0.90 -0.55 8.29 6.28 1ya0A1 TYR 388 HA -0.25 0.20 0.54 -0.75 4.56 4.30 1ya0A1 TYR 388 HB2 -0.40 -0.06 0.11 -0.04 3.06 2.67 1ya0A1 TYR 388 HB3 -0.18 0.02 0.02 -0.04 2.98 2.80 1ya0A1 TYR 388 HD2 -0.52 0.03 -0.22 -0.04 7.15 6.40 1ya0A1 TYR 388 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 1ya0A1 ILE 389 H -0.84 0.47 -0.14 -0.55 8.25 7.20 1ya0A1 ILE 389 HA -0.78 0.09 0.52 -0.75 4.18 3.25 1ya0A1 ILE 389 HB -0.26 -0.05 0.04 -0.04 1.89 1.58 1ya0A1 ILE 389 HG12 -1.18 0.35 0.13 -0.04 1.49 0.75 1ya0A1 ILE 389 HG13 -2.02 -0.03 -0.15 -0.04 1.21 -1.03 1ya0A1 ILE 389 HG23 -0.30 0.04 0.08 -0.04 0.93 0.71 1ya0A1 ILE 389 HD13 -1.09 -0.00 -0.08 -0.04 0.88 -0.33 1ya0A1 TRP 390 H -0.65 0.24 -0.27 -0.55 7.97 6.74 1ya0A1 TRP 390 HA 0.01 -0.03 0.32 -0.75 4.62 4.17 1ya0A1 TRP 390 HB2 -0.05 0.19 0.06 -0.04 3.23 3.39 1ya0A1 TRP 390 HB3 -0.01 -0.01 -0.04 -0.04 3.23 3.13 1ya0A1 TRP 390 HD1 -0.03 0.17 0.16 -0.04 7.22 7.48 1ya0A1 TRP 390 HE1 0.08 0.04 -0.02 -0.04 10.20 10.25 1ya0A1 TRP 390 HE3 0.06 -0.06 -0.07 -0.04 7.59 7.48 1ya0A1 TRP 390 HZ2 0.28 0.02 -0.07 -0.04 7.44 7.63 1ya0A1 TRP 390 HZ3 0.14 -0.01 -0.10 -0.04 7.13 7.11 1ya0A1 TRP 390 HH2 0.24 0.00 -0.09 -0.04 7.19 7.30 1ya0A1 PRO 391 HA 0.07 0.03 0.38 -0.51 4.44 4.40 1ya0A1 PRO 391 HB2 -0.29 0.02 -0.02 -0.04 2.28 1.95 1ya0A1 PRO 391 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.90 1ya0A1 PRO 391 HG2 -0.12 0.21 -0.19 -0.04 2.03 1.88 1ya0A1 PRO 391 HG3 0.00 0.13 -0.12 -0.04 2.03 2.01 1ya0A1 PRO 391 HD2 -0.28 0.28 -0.48 -0.04 3.68 3.16 1ya0A1 PRO 391 HD3 0.08 0.15 -0.01 -0.04 3.65 3.83 1ya0A1 TRP 392 H -0.11 0.35 -0.38 -0.55 7.97 7.29 1ya0A1 TRP 392 HA 0.01 0.03 0.37 -0.75 4.62 4.28 1ya0A1 TRP 392 HB2 -0.01 0.17 0.09 -0.04 3.23 3.44 1ya0A1 TRP 392 HB3 0.00 0.04 -0.25 -0.04 3.23 2.98 1ya0A1 TRP 392 HD1 0.02 -0.03 -0.09 -0.04 7.22 7.08 1ya0A1 TRP 392 HE1 0.02 0.04 -0.01 -0.04 10.20 10.20 1ya0A1 TRP 392 HE3 -0.01 0.03 0.09 -0.04 7.59 7.66 1ya0A1 TRP 392 HZ2 -0.02 0.05 0.02 -0.04 7.44 7.45 1ya0A1 TRP 392 HZ3 0.16 -0.09 -0.10 -0.04 7.13 7.07 1ya0A1 TRP 392 HH2 0.04 -0.06 -0.07 -0.04 7.19 7.06 1ya0A1 LEU 393 H 0.22 0.33 -0.13 -0.55 8.37 8.25 1ya0A1 LEU 393 HA 0.10 0.07 0.46 -0.75 4.35 4.22 1ya0A1 LEU 393 HB2 0.24 0.00 0.03 -0.04 1.64 1.87 1ya0A1 LEU 393 HB3 0.33 0.09 0.11 -0.04 1.64 2.13 1ya0A1 LEU 393 HG 0.04 -0.02 -0.30 -0.04 1.64 1.31 1ya0A1 LEU 393 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1ya0A1 LEU 393 HD23 0.34 -0.00 -0.10 -0.04 0.89 1.09 1ya0A1 ILE 394 H 0.14 0.71 -0.10 -0.55 8.25 8.44 1ya0A1 ILE 394 HA -0.05 -0.03 0.40 -0.75 4.18 3.74 1ya0A1 ILE 394 HB 0.10 0.14 0.11 -0.04 1.89 2.20 1ya0A1 ILE 394 HG12 0.13 -0.09 -0.09 -0.04 1.49 1.39 1ya0A1 ILE 394 HG13 0.09 -0.03 -0.04 -0.04 1.21 1.18 1ya0A1 ILE 394 HG23 0.11 -0.03 -0.31 -0.04 0.93 0.65 1ya0A1 ILE 394 HD13 0.11 -0.03 -0.30 -0.04 0.88 0.62 1ya0A1 SER 395 H 0.08 0.65 -0.12 -0.55 8.46 8.53 1ya0A1 SER 395 HA 0.01 0.01 0.42 -0.75 4.49 4.18 1ya0A1 SER 395 HB2 0.03 -0.05 0.10 -0.04 3.95 3.99 1ya0A1 SER 395 HB3 0.07 -0.01 0.10 -0.04 3.93 4.06 1ya0A1 LEU 396 H -0.04 0.24 -0.78 -0.55 8.37 7.25 1ya0A1 LEU 396 HA -0.20 0.05 0.62 -0.75 4.35 4.06 1ya0A1 LEU 396 HB2 -0.05 0.15 0.17 -0.04 1.64 1.87 1ya0A1 LEU 396 HB3 -0.08 0.18 0.28 -0.04 1.64 1.98 1ya0A1 LEU 396 HG -0.29 -0.04 -0.21 -0.04 1.64 1.06 1ya0A1 LEU 396 HD13 -0.09 -0.04 0.07 -0.04 0.93 0.83 1ya0A1 LEU 396 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1ya0A1 LEU 397 H -0.22 0.47 0.01 -0.55 8.37 8.08 1ya0A1 LEU 397 HA -0.59 0.05 0.55 -0.75 4.35 3.61 1ya0A1 LEU 397 HB2 -0.42 0.08 0.18 -0.04 1.64 1.44 1ya0A1 LEU 397 HB3 -0.54 -0.06 0.02 -0.04 1.64 1.01 1ya0A1 LEU 397 HG -0.28 0.24 -0.05 -0.04 1.64 1.51 1ya0A1 LEU 397 HD13 -0.95 -0.02 -0.06 -0.04 0.93 -0.13 1ya0A1 LEU 397 HD23 -0.13 -0.02 -0.20 -0.04 0.89 0.50 1ya0A1 ASN 398 H -0.07 0.58 -0.01 -0.55 8.53 8.48 1ya0A1 ASN 398 HA 0.05 0.08 0.57 -0.75 4.76 4.71 1ya0A1 ASN 398 HB2 -0.00 0.09 0.09 -0.04 2.88 3.01 1ya0A1 ASN 398 HB3 0.01 -0.03 0.18 -0.04 2.79 2.91 1ya0A1 ASN 398 HD21 0.14 0.55 0.19 -0.04 7.03 7.87 1ya0A1 ASN 398 HD22 0.07 -0.04 0.01 -0.04 7.74 7.73 1ya0A1 SER 399 H -0.33 0.17 -0.96 -0.55 8.46 6.79 1ya0A1 SER 399 HA -0.17 0.03 0.45 -0.75 4.49 4.04 1ya0A1 SER 399 HB2 -0.15 0.15 0.20 -0.04 3.95 4.12 1ya0A1 SER 399 HB3 -0.51 0.39 0.13 -0.04 3.93 3.90 1ya0A1 PHE 400 H -0.22 0.35 -0.54 -0.55 8.34 7.38 1ya0A1 PHE 400 HA -0.02 0.09 0.58 -0.75 4.62 4.51 1ya0A1 PHE 400 HB2 0.02 0.20 0.08 -0.04 3.15 3.41 1ya0A1 PHE 400 HB3 0.03 -0.10 0.05 -0.04 3.06 3.00 1ya0A1 PHE 400 HD2 0.00 0.03 -0.14 -0.04 7.28 7.12 1ya0A1 PHE 400 HE2 -0.02 -0.07 -0.02 -0.04 7.38 7.23 1ya0A1 PHE 400 HZ -0.03 -0.11 -0.02 -0.04 7.32 7.12 1ya0A1 HIS 401 H -0.17 0.30 -0.37 -0.55 8.41 7.62 1ya0A1 HIS 401 HA -0.02 0.04 0.33 -0.75 4.63 4.22 1ya0A1 HIS 401 HB2 0.04 0.18 0.08 -0.04 3.26 3.52 1ya0A1 HIS 401 HB3 -0.01 -0.07 0.17 -0.04 3.20 3.25 1ya0A1 HIS 401 HD2 0.10 -0.01 -0.16 -0.04 6.97 6.86 1ya0A1 HIS 401 HE1 0.05 -0.06 0.01 -0.04 7.75 7.70 1ya0A1 PRO 402 HA 0.02 -0.02 0.33 -0.51 4.44 4.26 1ya0A1 PRO 402 HB2 0.03 0.11 0.04 -0.04 2.28 2.43 1ya0A1 PRO 402 HB3 0.20 -0.04 0.05 -0.04 2.02 2.19 1ya0A1 PRO 402 HG2 0.38 -0.07 -0.11 -0.04 2.03 2.19 1ya0A1 PRO 402 HG3 0.27 0.05 0.03 -0.04 2.03 2.35 1ya0A1 PRO 402 HD2 0.05 0.14 0.22 -0.04 3.68 4.04 1ya0A1 PRO 402 HD3 0.07 -0.08 0.14 -0.04 3.65 3.74 1ya0A1 HIS 403 H 0.07 0.11 0.11 -0.55 8.41 8.15 1ya0A1 HIS 403 HA 0.04 0.21 0.82 -0.75 4.63 4.94 1ya0A1 HIS 403 HB2 0.06 -0.02 0.01 -0.04 3.26 3.27 1ya0A1 HIS 403 HB3 0.04 -0.05 0.23 -0.04 3.20 3.37 1ya0A1 HIS 403 HD2 0.07 -0.07 -0.01 -0.04 6.97 6.92 1ya0A1 HIS 403 HE1 0.05 -0.09 -0.00 -0.04 7.75 7.66 1ya0A1 GLU 404 H 0.15 0.23 0.13 -0.55 8.60 8.56 1ya0A1 GLU 404 HA 0.07 0.02 0.53 -0.75 4.29 4.15 1ya0A1 GLU 404 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1ya0A1 GLU 404 HB3 0.06 0.02 0.17 -0.04 1.99 2.20 1ya0A1 GLU 404 HG2 0.03 0.01 -0.09 -0.04 2.34 2.25 1ya0A1 GLU 404 HG3 0.05 -0.00 -0.33 -0.04 2.34 2.02 1ya0A1 GLU 405 H 0.09 0.20 0.28 -0.55 8.60 8.63 1ya0A1 GLU 405 HA 0.08 0.19 0.69 -0.75 4.29 4.50 1ya0A1 GLU 405 HB2 0.13 0.02 0.01 -0.04 2.09 2.21 1ya0A1 GLU 405 HB3 0.10 0.02 0.08 -0.04 1.99 2.15 1ya0A1 GLU 405 HG2 0.13 0.14 -0.08 -0.04 2.34 2.49 1ya0A1 GLU 405 HG3 0.15 0.02 -0.00 -0.04 2.34 2.47 1ya0A1 ASP 406 H 0.08 0.01 0.08 -0.55 8.40 8.03 1ya0A1 ASP 406 HA 0.08 0.15 0.38 -0.75 4.63 4.49 1ya0A1 ASP 406 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 1ya0A1 ASP 406 HB3 0.07 0.06 0.15 -0.04 2.70 2.94 1ya0A1 LEU 407 H 0.06 0.54 -1.90 -0.55 8.37 6.52 1ya0A1 LEU 407 HA 0.04 -0.02 -0.02 -0.75 4.35 3.60 1ya0A1 LEU 407 HB2 0.05 0.25 -0.34 -0.04 1.64 1.56 1ya0A1 LEU 407 HB3 0.04 -0.07 -0.21 -0.04 1.64 1.36 1ya0A1 LEU 407 HG 0.06 -0.26 -0.52 -0.04 1.64 0.87 1ya0A1 LEU 407 HD13 0.06 0.02 0.10 -0.04 0.93 1.07 1ya0A1 LEU 407 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1ya0A1 SER 409 HA 0.05 0.07 0.33 -0.75 4.49 4.19 1ya0A1 SER 409 HB2 0.05 -0.02 -0.22 -0.04 3.95 3.73 1ya0A1 SER 409 HB3 0.05 -0.35 -0.19 -0.04 3.93 3.40 1ya0A1 ILE 410 H 0.03 0.29 -0.07 -0.55 8.25 7.94 1ya0A1 ILE 410 HA 0.03 0.16 0.80 -0.75 4.18 4.41 1ya0A1 ILE 410 HB 0.02 0.02 0.07 -0.04 1.89 1.96 1ya0A1 ILE 410 HG12 0.04 0.10 -0.24 -0.04 1.49 1.34 1ya0A1 ILE 410 HG13 0.04 -0.09 -0.77 -0.04 1.21 0.35 1ya0A1 ILE 410 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1ya0A1 ILE 410 HD13 0.03 -0.00 -0.12 -0.04 0.88 0.75 1ya0A1 SER 411 H 0.02 0.22 -0.08 -0.55 8.46 8.08 1ya0A1 SER 411 HA 0.01 0.06 0.35 -0.75 4.49 4.16 1ya0A1 SER 411 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 1ya0A1 SER 411 HB3 0.02 0.03 0.12 -0.04 3.93 4.05 1ya0A1 ALA 412 H -0.01 -0.07 -1.04 -0.55 8.40 6.73 1ya0A1 ALA 412 HA -0.05 -0.06 0.21 -0.75 4.34 3.68 1ya0A1 ALA 412 HB3 -0.02 0.07 0.10 -0.04 1.41 1.52 1ya0A1 THR 413 H -0.01 0.05 -1.18 -0.55 8.28 6.59 1ya0A1 THR 413 HA -0.02 0.29 0.72 -0.75 4.39 4.62 1ya0A1 THR 413 HB 0.01 0.00 0.05 -0.04 4.32 4.33 1ya0A1 THR 413 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 1ya0A1 PRO 414 HA -0.03 -0.09 0.35 -0.51 4.44 4.16 1ya0A1 PRO 414 HB2 0.53 0.04 -0.04 -0.04 2.28 2.77 1ya0A1 PRO 414 HB3 -0.12 -0.05 -0.07 -0.04 2.02 1.74 1ya0A1 PRO 414 HG2 -0.80 0.02 -0.24 -0.04 2.03 0.97 1ya0A1 PRO 414 HG3 -0.85 -0.07 -0.21 -0.04 2.03 0.86 1ya0A1 PRO 414 HD2 0.11 0.13 0.18 -0.04 3.68 4.06 1ya0A1 PRO 414 HD3 -0.15 0.56 0.36 -0.04 3.65 4.39 1ya0A1 LEU 415 H 0.09 0.04 0.13 -0.55 8.37 8.08 1ya0A1 LEU 415 HA 0.06 0.23 0.60 -0.75 4.35 4.49 1ya0A1 LEU 415 HB2 0.09 -0.08 0.05 -0.04 1.64 1.66 1ya0A1 LEU 415 HB3 0.06 -0.04 0.12 -0.04 1.64 1.73 1ya0A1 LEU 415 HG 0.05 0.08 0.00 -0.04 1.64 1.73 1ya0A1 LEU 415 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1ya0A1 LEU 415 HD23 0.02 0.00 0.12 -0.04 0.89 0.99 1ya0A1 PRO 416 HA 0.07 0.15 0.42 -0.51 4.44 4.57 1ya0A1 PRO 416 HB2 0.03 -0.09 0.14 -0.04 2.28 2.32 1ya0A1 PRO 416 HB3 0.01 0.05 0.06 -0.04 2.02 2.11 1ya0A1 PRO 416 HG2 -0.00 0.03 0.09 -0.04 2.03 2.12 1ya0A1 PRO 416 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1ya0A1 PRO 416 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1ya0A1 PRO 416 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 1ya0A1 GLU 417 H 0.07 0.16 -0.07 -0.55 8.60 8.21 1ya0A1 GLU 417 HA 0.09 0.05 0.25 -0.75 4.29 3.92 1ya0A1 GLU 417 HB2 0.09 0.05 0.03 -0.04 2.09 2.23 1ya0A1 GLU 417 HB3 0.05 -0.03 0.05 -0.04 1.99 2.02 1ya0A1 GLU 417 HG2 0.13 0.07 -0.30 -0.04 2.34 2.20 1ya0A1 GLU 417 HG3 0.10 0.09 -0.05 -0.04 2.34 2.43 1ya0A1 GLU 418 H 0.16 0.20 -0.92 -0.55 8.60 7.49 1ya0A1 GLU 418 HA 0.19 0.14 0.56 -0.75 4.29 4.42 1ya0A1 GLU 418 HB2 0.15 0.09 0.06 -0.04 2.09 2.35 1ya0A1 GLU 418 HB3 0.15 0.06 -0.04 -0.04 1.99 2.12 1ya0A1 GLU 418 HG2 0.27 0.08 -0.15 -0.04 2.34 2.51 1ya0A1 GLU 418 HG3 0.15 -0.15 -0.14 -0.04 2.34 2.17 1ya0A1 PHE 419 H 0.33 0.45 0.05 -0.55 8.34 8.61 1ya0A1 PHE 419 HA 0.19 0.06 0.36 -0.75 4.62 4.47 1ya0A1 PHE 419 HB2 0.07 0.06 0.13 -0.04 3.15 3.37 1ya0A1 PHE 419 HB3 0.06 -0.03 -0.09 -0.04 3.06 2.95 1ya0A1 PHE 419 HD2 0.06 -0.05 -0.09 -0.04 7.28 7.16 1ya0A1 PHE 419 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1ya0A1 PHE 419 HZ 0.09 0.51 0.07 -0.04 7.32 7.94 1ya0A1 GLU 420 H 0.20 0.50 -0.12 -0.55 8.60 8.64 1ya0A1 GLU 420 HA 0.17 0.05 0.32 -0.75 4.29 4.08 1ya0A1 GLU 420 HB2 0.12 0.01 -0.04 -0.04 2.09 2.14 1ya0A1 GLU 420 HB3 0.15 -0.01 -0.17 -0.04 1.99 1.92 1ya0A1 GLU 420 HG2 0.12 0.02 -0.06 -0.04 2.34 2.37 1ya0A1 GLU 420 HG3 0.08 -0.10 -0.11 -0.04 2.34 2.17 1ya0A1 LEU 421 H 0.05 0.24 -0.62 -0.55 8.37 7.50 1ya0A1 LEU 421 HA 0.04 0.19 0.73 -0.75 4.35 4.55 1ya0A1 LEU 421 HB2 0.32 0.09 0.03 -0.04 1.64 2.04 1ya0A1 LEU 421 HB3 0.19 -0.11 0.10 -0.04 1.64 1.78 1ya0A1 LEU 421 HG 0.12 0.07 -0.08 -0.04 1.64 1.71 1ya0A1 LEU 421 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 1ya0A1 LEU 421 HD23 0.02 0.00 -0.20 -0.04 0.89 0.67 1ya0A1 GLN 422 H -0.14 0.36 -0.41 -0.55 8.47 7.74 1ya0A1 GLN 422 HA -0.44 -0.04 0.34 -0.75 4.36 3.47 1ya0A1 GLN 422 HB2 -0.22 0.12 0.07 -0.04 2.15 2.08 1ya0A1 GLN 422 HB3 -0.32 -0.07 -0.05 -0.04 2.02 1.53 1ya0A1 GLN 422 HG2 -1.43 -0.08 0.02 -0.04 2.40 0.87 1ya0A1 GLN 422 HG3 -0.78 0.15 0.09 -0.04 2.39 1.80 1ya0A1 GLN 422 HE21 -0.58 0.01 0.05 -0.04 6.97 6.41 1ya0A1 GLN 422 HE22 -0.41 0.25 0.16 -0.04 7.69 7.65 1ya0A1 GLY 423 H 0.11 0.10 0.09 -0.55 8.43 8.18 1ya0A1 GLY 423 HA2 0.10 -0.10 0.24 -0.51 4.01 3.73 1ya0A1 GLY 423 HA3 0.11 0.23 0.35 -0.51 4.01 4.19 1ya0A1 PHE 424 H 0.34 0.51 -0.38 -0.55 8.34 8.25 1ya0A1 PHE 424 HA -0.02 0.23 0.50 -0.75 4.62 4.57 1ya0A1 PHE 424 HB2 0.04 0.17 0.06 -0.04 3.15 3.37 1ya0A1 PHE 424 HB3 0.16 -0.08 0.11 -0.04 3.06 3.21 1ya0A1 PHE 424 HD2 -0.03 0.06 -0.05 -0.04 7.28 7.23 1ya0A1 PHE 424 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 1ya0A1 PHE 424 HZ 0.03 0.02 -0.11 -0.04 7.32 7.21 1ya0A1 LEU 425 H -0.24 0.46 0.20 -0.55 8.37 8.24 1ya0A1 LEU 425 HA -0.08 0.03 0.27 -0.75 4.35 3.82 1ya0A1 LEU 425 HB2 -0.55 -0.08 0.09 -0.04 1.64 1.06 1ya0A1 LEU 425 HB3 -0.23 -0.02 -0.05 -0.04 1.64 1.30 1ya0A1 LEU 425 HG -0.09 0.24 -0.44 -0.04 1.64 1.31 1ya0A1 LEU 425 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 1ya0A1 LEU 425 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1ya0A1 ALA 426 H -0.95 0.11 -0.13 -0.55 8.40 6.89 1ya0A1 ALA 426 HA -0.20 0.02 0.30 -0.75 4.34 3.70 1ya0A1 ALA 426 HB3 -0.36 0.01 -0.02 -0.04 1.41 0.99 1ya0A1 LEU 427 H 0.01 0.25 -0.52 -0.55 8.37 7.57 1ya0A1 LEU 427 HA 0.10 0.21 0.85 -0.75 4.35 4.76 1ya0A1 LEU 427 HB2 0.27 0.10 -0.06 -0.04 1.64 1.91 1ya0A1 LEU 427 HB3 -0.16 -0.05 0.00 -0.04 1.64 1.40 1ya0A1 LEU 427 HG 0.53 -0.12 -0.22 -0.04 1.64 1.79 1ya0A1 LEU 427 HD13 0.28 -0.00 -0.08 -0.04 0.93 1.09 1ya0A1 LEU 427 HD23 0.24 0.03 -0.18 -0.04 0.89 0.95 1ya0A1 ARG 428 H 0.01 0.50 -0.05 -0.55 8.46 8.37 1ya0A1 ARG 428 HA 0.08 -0.06 0.25 -0.75 4.34 3.86 1ya0A1 ARG 428 HB2 -0.01 0.20 0.11 -0.04 1.90 2.16 1ya0A1 ARG 428 HB3 -0.01 -0.06 -0.08 -0.04 1.80 1.62 1ya0A1 ARG 428 HG2 0.18 -0.13 -0.14 -0.04 1.67 1.54 1ya0A1 ARG 428 HG3 0.05 0.06 -0.36 -0.04 1.67 1.38 1ya0A1 ARG 428 HD2 0.07 -0.02 -0.06 -0.04 3.22 3.17 1ya0A1 ARG 428 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.14 1ya0A1 PRO 429 HA -0.06 -0.00 0.43 -0.51 4.44 4.29 1ya0A1 PRO 429 HB2 -0.11 0.10 -0.01 -0.04 2.28 2.21 1ya0A1 PRO 429 HB3 -0.12 0.01 0.06 -0.04 2.02 1.93 1ya0A1 PRO 429 HG2 -0.43 0.07 0.03 -0.04 2.03 1.65 1ya0A1 PRO 429 HG3 -0.24 -0.03 0.03 -0.04 2.03 1.75 1ya0A1 PRO 429 HD2 -0.02 0.20 -0.23 -0.04 3.68 3.60 1ya0A1 PRO 429 HD3 -0.12 0.11 0.04 -0.04 3.65 3.63 1ya0A1 SER 430 H -0.26 0.45 -0.29 -0.55 8.46 7.82 1ya0A1 SER 430 HA -0.09 0.04 0.32 -0.75 4.49 4.00 1ya0A1 SER 430 HB2 -0.09 -0.09 0.07 -0.04 3.95 3.80 1ya0A1 SER 430 HB3 -0.14 0.04 0.07 -0.04 3.93 3.85 1ya0A1 PHE 431 H -0.16 0.54 -0.49 -0.55 8.34 7.68 1ya0A1 PHE 431 HA 0.15 0.08 0.77 -0.75 4.62 4.87 1ya0A1 PHE 431 HB2 0.12 0.12 0.04 -0.04 3.15 3.40 1ya0A1 PHE 431 HB3 0.43 -0.07 0.06 -0.04 3.06 3.45 1ya0A1 PHE 431 HD2 0.12 -0.05 -0.14 -0.04 7.28 7.17 1ya0A1 PHE 431 HE2 0.14 -0.02 -0.16 -0.04 7.38 7.30 1ya0A1 PHE 431 HZ 0.15 -0.03 -0.15 -0.04 7.32 7.24 1ya0A1 ARG 432 H 0.11 0.40 -0.07 -0.55 8.46 8.34 1ya0A1 ARG 432 HA 0.14 0.02 0.22 -0.75 4.34 3.97 1ya0A1 ARG 432 HB2 0.04 0.08 0.11 -0.04 1.90 2.09 1ya0A1 ARG 432 HB3 0.05 -0.06 0.20 -0.04 1.80 1.94 1ya0A1 ARG 432 HG2 0.06 -0.04 0.01 -0.04 1.67 1.65 1ya0A1 ARG 432 HG3 0.02 0.08 0.18 -0.04 1.67 1.91 1ya0A1 ARG 432 HD2 -0.02 0.04 0.06 -0.04 3.22 3.26 1ya0A1 ARG 432 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 1ya0A1 ASN 433 H 0.14 0.38 -0.37 -0.55 8.53 8.13 1ya0A1 ASN 433 HA 0.05 0.10 0.73 -0.75 4.76 4.89 1ya0A1 ASN 433 HB2 0.05 -0.00 -0.13 -0.04 2.88 2.76 1ya0A1 ASN 433 HB3 0.03 -0.04 -0.02 -0.04 2.79 2.72 1ya0A1 ASN 433 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.90 1ya0A1 ASN 433 HD22 0.04 0.00 -0.13 -0.04 7.74 7.61 1ya0A1 LEU 434 H 0.05 0.10 0.17 -0.55 8.37 8.14 1ya0A1 LEU 434 HA -0.12 -0.01 0.44 -0.75 4.35 3.91 1ya0A1 LEU 434 HB2 -0.75 -0.00 0.00 -0.04 1.64 0.85 1ya0A1 LEU 434 HB3 -0.41 0.07 -0.13 -0.04 1.64 1.13 1ya0A1 LEU 434 HG 0.05 0.00 0.14 -0.04 1.64 1.79 1ya0A1 LEU 434 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 1ya0A1 LEU 434 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 1ya0A1 ASP 435 H -0.17 0.65 0.34 -0.55 8.40 8.67 1ya0A1 ASP 435 HA -0.01 0.11 1.02 -0.75 4.63 5.00 1ya0A1 ASP 435 HB2 -0.02 0.04 0.16 -0.04 2.71 2.84 1ya0A1 ASP 435 HB3 -0.03 0.08 0.26 -0.04 2.70 2.97 1ya0A1 PHE 436 H 0.20 0.21 0.05 -0.55 8.34 8.25 1ya0A1 PHE 436 HA -0.10 0.14 0.44 -0.75 4.62 4.35 1ya0A1 PHE 436 HB2 -0.25 -0.01 0.02 -0.04 3.15 2.88 1ya0A1 PHE 436 HB3 -0.87 0.03 0.11 -0.04 3.06 2.29 1ya0A1 PHE 436 HD2 -0.76 -0.00 -0.01 -0.04 7.28 6.47 1ya0A1 PHE 436 HE2 -0.28 0.06 -0.18 -0.04 7.38 6.94 1ya0A1 PHE 436 HZ -0.30 -0.04 -0.04 -0.04 7.32 6.90 1ya0A1 SER 437 H 0.09 -0.04 -0.43 -0.55 8.46 7.53 1ya0A1 SER 437 HA 0.12 0.08 0.39 -0.75 4.49 4.32 1ya0A1 SER 437 HB2 0.05 -0.01 0.11 -0.04 3.95 4.06 1ya0A1 SER 437 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 1ya0A1 LYS 438 H 0.03 0.03 0.07 -0.55 8.42 8.00 1ya0A1 LYS 438 HA -0.02 -0.04 0.49 -0.75 4.32 4.00 1ya0A1 LYS 438 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 1ya0A1 LYS 438 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.65 1ya0A1 LYS 438 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1ya0A1 LYS 438 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1ya0A1 LYS 438 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1ya0A1 LYS 438 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 1ya0A1 LYS 438 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1ya0A1 LYS 438 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1ya0A1 GLY 439 H -0.15 -0.55 0.29 -0.55 8.43 7.47 1ya0A1 GLY 439 HA2 -0.08 0.00 0.31 -0.51 4.01 3.73 1ya0A1 GLY 439 HA3 0.05 0.19 0.35 -0.51 4.01 4.08 1ya0A1 HIS 440 H -0.19 -0.37 0.17 -0.55 8.41 7.47 1ya0A1 HIS 440 HA -0.03 0.02 0.23 -0.75 4.63 4.09 1ya0A1 HIS 440 HB2 -0.07 0.40 0.50 -0.04 3.26 4.05 1ya0A1 HIS 440 HB3 -0.05 -0.04 0.18 -0.04 3.20 3.25 1ya0A1 HIS 440 HD2 -0.02 0.14 -0.27 -0.04 6.97 6.77 1ya0A1 HIS 440 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1ya0A1 LYS 447 HA -0.05 0.05 0.26 -0.75 4.32 3.82 1ya0A1 LYS 447 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 1ya0A1 LYS 447 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 1ya0A1 LYS 447 HG2 -0.10 0.04 0.21 -0.04 1.46 1.56 1ya0A1 LYS 447 HG3 -0.07 -0.02 0.08 -0.04 1.46 1.40 1ya0A1 LYS 447 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 1ya0A1 LYS 447 HD3 -0.06 0.03 -0.15 -0.04 1.68 1.46 1ya0A1 LYS 447 HE2 -0.10 0.02 -0.00 -0.04 2.99 2.87 1ya0A1 LYS 447 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1ya0A1 GLU 448 H -0.03 0.22 0.13 -0.55 8.60 8.37 1ya0A1 GLU 448 HA -0.03 0.15 0.67 -0.75 4.29 4.33 1ya0A1 GLU 448 HB2 -0.03 0.03 0.07 -0.04 2.09 2.12 1ya0A1 GLU 448 HB3 -0.03 0.07 0.13 -0.04 1.99 2.12 1ya0A1 GLU 448 HG2 -0.03 0.11 0.20 -0.04 2.34 2.59 1ya0A1 GLU 448 HG3 -0.02 -0.59 0.28 -0.04 2.34 1.96 1ya0A1 GLY 449 H -0.02 0.22 0.16 -0.55 8.43 8.24 1ya0A1 GLY 449 HA2 -0.03 0.05 0.41 -0.51 4.01 3.94 1ya0A1 GLY 449 HA3 -0.02 0.13 0.34 -0.51 4.01 3.96 1ya0A1 GLN 450 H -0.02 0.06 -0.80 -0.55 8.47 7.16 1ya0A1 GLN 450 HA -0.01 0.11 0.49 -0.75 4.36 4.20 1ya0A1 GLN 450 HB2 -0.01 0.09 -0.13 -0.04 2.15 2.05 1ya0A1 GLN 450 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 1ya0A1 GLN 450 HG2 -0.00 0.02 -0.06 -0.04 2.40 2.31 1ya0A1 GLN 450 HG3 -0.02 -0.11 -0.10 -0.04 2.39 2.13 1ya0A1 GLN 450 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1ya0A1 GLN 450 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1ya0A1 GLN 451 H -0.02 1.09 -0.01 -0.55 8.47 8.99 1ya0A1 GLN 451 HA -0.00 0.19 1.00 -0.75 4.36 4.79 1ya0A1 GLN 451 HB2 -0.02 -0.01 0.29 -0.04 2.15 2.37 1ya0A1 GLN 451 HB3 -0.01 -0.13 0.12 -0.04 2.02 1.97 1ya0A1 GLN 451 HG2 0.00 0.04 -0.11 -0.04 2.40 2.29 1ya0A1 GLN 451 HG3 -0.01 0.67 0.19 -0.04 2.39 3.19 1ya0A1 GLN 451 HE21 -0.01 -0.04 0.07 -0.04 6.97 6.95 1ya0A1 GLN 451 HE22 0.01 0.13 0.05 -0.04 7.69 7.85 1ya0A1 ARG 452 H -0.04 0.69 0.20 -0.55 8.46 8.77 1ya0A1 ARG 452 HA -0.07 0.06 0.51 -0.75 4.34 4.09 1ya0A1 ARG 452 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.78 1ya0A1 ARG 452 HB3 -0.09 0.06 -0.00 -0.04 1.80 1.72 1ya0A1 ARG 452 HG2 -0.05 0.02 0.03 -0.04 1.67 1.63 1ya0A1 ARG 452 HG3 -0.04 -0.06 0.00 -0.04 1.67 1.53 1ya0A1 ARG 452 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.05 1ya0A1 ARG 452 HD3 -0.06 0.08 -0.03 -0.04 3.22 3.16 1ya0A1 ARG 453 H -0.05 0.33 -0.08 -0.55 8.46 8.11 1ya0A1 ARG 453 HA -0.12 0.09 0.46 -0.75 4.34 4.02 1ya0A1 ARG 453 HB2 -0.02 0.33 0.17 -0.04 1.90 2.34 1ya0A1 ARG 453 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 1ya0A1 ARG 453 HG2 -0.05 0.02 0.02 -0.04 1.67 1.63 1ya0A1 ARG 453 HG3 -0.04 -0.14 0.12 -0.04 1.67 1.57 1ya0A1 ARG 453 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.22 1ya0A1 ARG 453 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1ya0A1 ILE 454 H -0.03 0.07 -0.73 -0.55 8.25 7.01 1ya0A1 ILE 454 HA -0.00 0.11 0.55 -0.75 4.18 4.09 1ya0A1 ILE 454 HB -0.00 0.04 0.16 -0.04 1.89 2.05 1ya0A1 ILE 454 HG12 0.01 -0.08 0.03 -0.04 1.49 1.40 1ya0A1 ILE 454 HG13 0.00 0.11 0.02 -0.04 1.21 1.31 1ya0A1 ILE 454 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 1ya0A1 ILE 454 HD13 0.02 -0.01 0.08 -0.04 0.88 0.92 1ya0A1 ARG 455 H -0.03 0.72 0.01 -0.55 8.46 8.60 1ya0A1 ARG 455 HA 0.02 -0.01 0.40 -0.75 4.34 4.00 1ya0A1 ARG 455 HB2 0.00 -0.05 0.13 -0.04 1.90 1.94 1ya0A1 ARG 455 HB3 -0.05 0.14 0.24 -0.04 1.80 2.09 1ya0A1 ARG 455 HG2 -0.04 0.04 -0.20 -0.04 1.67 1.43 1ya0A1 ARG 455 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 1ya0A1 ARG 455 HD2 0.01 -0.12 -0.32 -0.04 3.22 2.75 1ya0A1 ARG 455 HD3 0.03 -0.03 -0.16 -0.04 3.22 3.01 1ya0A1 GLN 456 H -0.16 0.47 -0.36 -0.55 8.47 7.87 1ya0A1 GLN 456 HA -0.32 0.01 0.35 -0.75 4.36 3.64 1ya0A1 GLN 456 HB2 -0.26 0.14 0.06 -0.04 2.15 2.04 1ya0A1 GLN 456 HB3 -0.69 0.00 0.01 -0.04 2.02 1.29 1ya0A1 GLN 456 HG2 -1.26 -0.07 0.02 -0.04 2.40 1.05 1ya0A1 GLN 456 HG3 -0.40 0.50 0.13 -0.04 2.39 2.58 1ya0A1 GLN 456 HE21 -0.15 0.02 -0.03 -0.04 6.97 6.76 1ya0A1 GLN 456 HE22 -0.44 -0.04 -0.04 -0.04 7.69 7.12 1ya0A1 GLN 457 H -0.03 0.33 -0.36 -0.55 8.47 7.86 1ya0A1 GLN 457 HA 0.08 -0.02 0.44 -0.75 4.36 4.10 1ya0A1 GLN 457 HB2 0.03 0.15 0.20 -0.04 2.15 2.49 1ya0A1 GLN 457 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 1ya0A1 GLN 457 HG2 0.05 -0.09 0.07 -0.04 2.40 2.40 1ya0A1 GLN 457 HG3 0.01 0.40 0.24 -0.04 2.39 3.00 1ya0A1 GLN 457 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 1ya0A1 GLN 457 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1ya0A1 ARG 458 H 0.04 0.57 -0.11 -0.55 8.46 8.40 1ya0A1 ARG 458 HA 0.07 0.05 0.37 -0.75 4.34 4.08 1ya0A1 ARG 458 HB2 0.06 0.18 0.19 -0.04 1.90 2.29 1ya0A1 ARG 458 HB3 0.08 -0.04 -0.00 -0.04 1.80 1.79 1ya0A1 ARG 458 HG2 0.05 0.12 -0.01 -0.04 1.67 1.78 1ya0A1 ARG 458 HG3 0.06 -0.10 -0.03 -0.04 1.67 1.56 1ya0A1 ARG 458 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 1ya0A1 ARG 458 HD3 0.06 0.05 -0.01 -0.04 3.22 3.28 1ya0A1 LEU 459 H 0.09 0.54 -0.26 -0.55 8.37 8.19 1ya0A1 LEU 459 HA 0.11 -0.00 0.45 -0.75 4.35 4.15 1ya0A1 LEU 459 HB2 0.28 0.17 0.16 -0.04 1.64 2.21 1ya0A1 LEU 459 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.71 1ya0A1 LEU 459 HG 0.10 0.16 0.03 -0.04 1.64 1.89 1ya0A1 LEU 459 HD13 0.20 -0.02 -0.07 -0.04 0.93 1.00 1ya0A1 LEU 459 HD23 0.12 -0.02 -0.08 -0.04 0.89 0.86 1ya0A1 ILE 460 H 0.16 0.76 0.04 -0.55 8.25 8.66 1ya0A1 ILE 460 HA 0.10 -0.02 0.36 -0.75 4.18 3.86 1ya0A1 ILE 460 HB 0.17 0.10 0.14 -0.04 1.89 2.26 1ya0A1 ILE 460 HG12 0.23 0.45 0.02 -0.04 1.49 2.15 1ya0A1 ILE 460 HG13 0.23 -0.08 -0.03 -0.04 1.21 1.29 1ya0A1 ILE 460 HG23 0.34 -0.04 -0.05 -0.04 0.93 1.14 1ya0A1 ILE 460 HD13 0.41 -0.03 0.04 -0.04 0.88 1.26 1ya0A1 SER 461 H 0.13 0.68 -0.38 -0.55 8.46 8.33 1ya0A1 SER 461 HA 0.16 -0.05 0.38 -0.75 4.49 4.23 1ya0A1 SER 461 HB2 0.10 0.01 0.03 -0.04 3.95 4.05 1ya0A1 SER 461 HB3 0.10 0.21 0.18 -0.04 3.93 4.38 1ya0A1 ILE 462 H 0.11 0.52 -0.08 -0.55 8.25 8.26 1ya0A1 ILE 462 HA 0.19 0.02 0.40 -0.75 4.18 4.04 1ya0A1 ILE 462 HB 0.11 0.10 0.12 -0.04 1.89 2.18 1ya0A1 ILE 462 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1ya0A1 ILE 462 HG13 0.09 0.37 0.15 -0.04 1.21 1.77 1ya0A1 ILE 462 HG23 0.16 -0.03 -0.13 -0.04 0.93 0.88 1ya0A1 ILE 462 HD13 0.10 -0.05 -0.11 -0.04 0.88 0.77 1ya0A1 GLY 463 H 0.05 0.56 -0.29 -0.55 8.43 8.21 1ya0A1 GLY 463 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 1ya0A1 GLY 463 HA3 -0.26 0.07 0.23 -0.51 4.01 3.54 1ya0A1 LYS 464 H 0.24 0.42 -0.38 -0.55 8.42 8.14 1ya0A1 LYS 464 HA 0.20 -0.02 0.38 -0.75 4.32 4.13 1ya0A1 LYS 464 HB2 0.21 0.11 0.17 -0.04 1.87 2.32 1ya0A1 LYS 464 HB3 0.17 0.09 0.05 -0.04 1.79 2.06 1ya0A1 LYS 464 HG2 0.09 -0.05 0.01 -0.04 1.46 1.46 1ya0A1 LYS 464 HG3 0.09 -0.03 0.01 -0.04 1.46 1.48 1ya0A1 LYS 464 HD2 0.04 0.03 -0.12 -0.04 1.69 1.60 1ya0A1 LYS 464 HD3 0.04 -0.04 0.08 -0.04 1.68 1.72 1ya0A1 LYS 464 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ya0A1 LYS 464 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1ya0A1 TRP 465 H 0.32 0.46 -0.11 -0.55 7.97 8.08 1ya0A1 TRP 465 HA -0.00 0.02 0.36 -0.75 4.62 4.24 1ya0A1 TRP 465 HB2 0.03 0.02 0.08 -0.04 3.23 3.32 1ya0A1 TRP 465 HB3 0.02 0.10 0.10 -0.04 3.23 3.40 1ya0A1 TRP 465 HD1 0.01 -0.03 -0.01 -0.04 7.22 7.15 1ya0A1 TRP 465 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 1ya0A1 TRP 465 HE3 -0.03 0.03 -0.33 -0.04 7.59 7.23 1ya0A1 TRP 465 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.40 1ya0A1 TRP 465 HZ3 0.03 -0.03 -0.17 -0.04 7.13 6.92 1ya0A1 TRP 465 HH2 0.06 -0.02 -0.05 -0.04 7.19 7.14 1ya0A1 ILE 466 H 0.20 0.60 -0.23 -0.55 8.25 8.28 1ya0A1 ILE 466 HA -0.27 0.03 0.40 -0.75 4.18 3.59 1ya0A1 ILE 466 HB -0.06 0.08 0.11 -0.04 1.89 1.99 1ya0A1 ILE 466 HG12 0.26 0.27 0.00 -0.04 1.49 1.98 1ya0A1 ILE 466 HG13 -0.00 -0.07 -0.09 -0.04 1.21 1.01 1ya0A1 ILE 466 HG23 -0.48 -0.01 -0.15 -0.04 0.93 0.25 1ya0A1 ILE 466 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.91 1ya0A1 ALA 467 H -0.03 0.60 -0.18 -0.55 8.40 8.24 1ya0A1 ALA 467 HA -0.14 0.31 0.25 -0.75 4.34 4.01 1ya0A1 ALA 467 HB3 0.02 -0.03 -0.00 -0.04 1.41 1.35 1ya0A1 ASP 468 H -0.24 0.38 -0.48 -0.55 8.40 7.52 1ya0A1 ASP 468 HA -0.19 0.08 0.71 -0.75 4.63 4.48 1ya0A1 ASP 468 HB2 -0.32 0.07 0.03 -0.04 2.71 2.45 1ya0A1 ASP 468 HB3 -0.20 -0.09 0.12 -0.04 2.70 2.50 1ya0A1 ASN 469 H -0.57 0.36 -0.25 -0.55 8.53 7.52 1ya0A1 ASN 469 HA -0.43 0.15 1.05 -0.75 4.76 4.77 1ya0A1 ASN 469 HB2 -1.72 0.15 0.10 -0.04 2.88 1.37 1ya0A1 ASN 469 HB3 -0.84 -0.09 0.07 -0.04 2.79 1.89 1ya0A1 ASN 469 HD21 -0.92 -0.10 -0.08 -0.04 7.03 5.89 1ya0A1 ASN 469 HD22 -1.66 0.52 0.01 -0.04 7.74 6.56 1ya0A1 GLN 470 H -0.45 0.75 0.04 -0.55 8.47 8.26 1ya0A1 GLN 470 HA -0.31 0.09 0.70 -0.75 4.36 4.09 1ya0A1 GLN 470 HB2 -0.65 0.02 0.19 -0.04 2.15 1.68 1ya0A1 GLN 470 HB3 -0.49 -0.11 0.17 -0.04 2.02 1.54 1ya0A1 GLN 470 HG2 -0.74 0.01 -0.38 -0.04 2.40 1.24 1ya0A1 GLN 470 HG3 -1.68 -0.04 -0.03 -0.04 2.39 0.61 1ya0A1 GLN 470 HE21 -0.05 -0.07 0.01 -0.04 6.97 6.82 1ya0A1 GLN 470 HE22 -0.23 0.01 -0.05 -0.04 7.69 7.39 1ya0A1 PRO 471 HA -0.15 0.38 0.55 -0.51 4.44 4.71 1ya0A1 PRO 471 HB2 -0.10 -0.07 -0.02 -0.04 2.28 2.04 1ya0A1 PRO 471 HB3 -0.10 0.02 0.10 -0.04 2.02 1.99 1ya0A1 PRO 471 HG2 -0.13 -0.01 -0.02 -0.04 2.03 1.82 1ya0A1 PRO 471 HG3 -0.17 0.22 -0.03 -0.04 2.03 2.01 1ya0A1 PRO 471 HD2 -0.16 0.03 0.00 -0.04 3.68 3.51 1ya0A1 PRO 471 HD3 -0.24 0.14 -0.62 -0.04 3.65 2.89 1ya0A1 ARG 472 H -0.14 0.08 -0.33 -0.55 8.46 7.52 1ya0A1 ARG 472 HA -0.06 0.07 0.43 -0.75 4.34 4.02 1ya0A1 ARG 472 HB2 -0.08 0.02 -0.01 -0.04 1.90 1.79 1ya0A1 ARG 472 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.75 1ya0A1 ARG 472 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.56 1ya0A1 ARG 472 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 1ya0A1 ARG 472 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 1ya0A1 ARG 472 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ya0A1 LEU 473 H -0.21 0.35 -0.26 -0.55 8.37 7.70 1ya0A1 LEU 473 HA -0.08 0.08 0.70 -0.75 4.35 4.29 1ya0A1 LEU 473 HB2 -0.57 0.08 0.12 -0.04 1.64 1.24 1ya0A1 LEU 473 HB3 -0.82 -0.06 0.03 -0.04 1.64 0.75 1ya0A1 LEU 473 HG -0.32 -0.03 0.04 -0.04 1.64 1.29 1ya0A1 LEU 473 HD13 -0.59 0.00 0.00 -0.04 0.93 0.30 1ya0A1 LEU 473 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1ya0A1 ILE 474 H -0.23 0.42 0.10 -0.55 8.25 7.99 1ya0A1 ILE 474 HA -0.03 0.26 1.06 -0.75 4.18 4.71 1ya0A1 ILE 474 HB -0.13 -0.04 -0.10 -0.04 1.89 1.58 1ya0A1 ILE 474 HG12 -0.02 0.10 -0.20 -0.04 1.49 1.34 1ya0A1 ILE 474 HG13 -0.37 -0.11 -0.36 -0.04 1.21 0.33 1ya0A1 ILE 474 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 1ya0A1 ILE 474 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.67 1ya0A1 GLN 475 H 0.03 0.65 0.37 -0.55 8.47 8.98 1ya0A1 GLN 475 HA -0.04 0.18 0.80 -0.75 4.36 4.55 1ya0A1 GLN 475 HB2 -0.03 -0.07 -0.07 -0.04 2.15 1.94 1ya0A1 GLN 475 HB3 -0.04 0.11 0.05 -0.04 2.02 2.10 1ya0A1 GLN 475 HG2 0.00 -0.01 -0.14 -0.04 2.40 2.20 1ya0A1 GLN 475 HG3 -0.02 -0.05 -0.14 -0.04 2.39 2.14 1ya0A1 GLN 475 HE21 -0.05 0.14 -0.24 -0.04 6.97 6.78 1ya0A1 GLN 475 HE22 -0.05 -0.02 -0.13 -0.04 7.69 7.45 1ya0A1 CYS 476 H -0.05 0.23 0.08 -0.55 8.50 8.22 1ya0A1 CYS 476 HA -0.20 0.26 0.98 -0.75 4.58 4.87 1ya0A1 CYS 476 HB2 -0.06 0.04 -0.14 -0.04 2.97 2.77 1ya0A1 CYS 476 HB3 -0.10 -0.00 0.11 -0.04 2.97 2.94 1ya0A1 GLU 477 H -0.12 0.55 0.16 -0.55 8.60 8.65 1ya0A1 GLU 477 HA -0.07 0.06 0.62 -0.75 4.29 4.15 1ya0A1 GLU 477 HB2 -0.06 0.08 0.18 -0.04 2.09 2.25 1ya0A1 GLU 477 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 1ya0A1 GLU 477 HG2 -0.04 0.00 -0.05 -0.04 2.34 2.22 1ya0A1 GLU 477 HG3 -0.04 0.00 -0.10 -0.04 2.34 2.17 1ya0A1 ASN 478 H -0.07 0.25 0.16 -0.55 8.53 8.32 1ya0A1 ASN 478 HA -0.08 0.17 0.61 -0.75 4.76 4.71 1ya0A1 ASN 478 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 1ya0A1 ASN 478 HB3 -0.03 -0.05 -0.04 -0.04 2.79 2.62 1ya0A1 ASN 478 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 1ya0A1 ASN 478 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.66 1ya0A1 GLU 479 H -0.03 0.69 0.22 -0.55 8.60 8.92 1ya0A1 GLU 479 HA -0.01 0.09 0.97 -0.75 4.29 4.59 1ya0A1 GLU 479 HB2 -0.01 0.07 0.01 -0.04 2.09 2.12 1ya0A1 GLU 479 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.89 1ya0A1 GLU 479 HG2 -0.02 0.05 -0.21 -0.04 2.34 2.12 1ya0A1 GLU 479 HG3 -0.03 -0.08 -0.66 -0.04 2.34 1.54 1ya0A1 VAL 480 H 0.00 0.17 0.13 -0.55 8.24 7.98 1ya0A1 VAL 480 HA 0.01 0.02 0.32 -0.75 4.13 3.73 1ya0A1 VAL 480 HB 0.02 0.19 -0.05 -0.04 2.12 2.23 1ya0A1 VAL 480 HG13 0.02 0.00 0.14 -0.04 0.97 1.08 1ya0A1 VAL 480 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 1ya0A1 GLY 481 H 0.01 0.06 -0.38 -0.55 8.43 7.58 1ya0A1 GLY 481 HA2 0.03 -0.03 0.15 -0.51 4.01 3.64 1ya0A1 GLY 481 HA3 0.03 0.04 0.25 -0.51 4.01 3.82 1ya0A1 LYS 482 H 0.04 0.42 -0.78 -0.55 8.42 7.54 1ya0A1 LYS 482 HA 0.16 0.19 0.96 -0.75 4.32 4.88 1ya0A1 LYS 482 HB2 0.05 0.10 0.10 -0.04 1.87 2.08 1ya0A1 LYS 482 HB3 0.05 0.04 -0.06 -0.04 1.79 1.78 1ya0A1 LYS 482 HG2 0.30 0.05 0.03 -0.04 1.46 1.80 1ya0A1 LYS 482 HG3 0.11 0.03 -0.02 -0.04 1.46 1.54 1ya0A1 LYS 482 HD2 0.07 -0.07 -0.00 -0.04 1.69 1.65 1ya0A1 LYS 482 HD3 0.09 0.04 -0.02 -0.04 1.68 1.75 1ya0A1 LYS 482 HE2 0.31 0.06 0.00 -0.04 2.99 3.32 1ya0A1 LYS 482 HE3 0.10 -0.06 0.00 -0.04 2.99 2.99 1ya0A1 LEU 483 H -0.02 0.46 -0.16 -0.55 8.37 8.10 1ya0A1 LEU 483 HA -0.13 0.12 0.75 -0.75 4.35 4.33 1ya0A1 LEU 483 HB2 -0.12 -0.01 -0.12 -0.04 1.64 1.36 1ya0A1 LEU 483 HB3 -0.39 -0.02 -0.19 -0.04 1.64 1.00 1ya0A1 LEU 483 HG 0.01 0.07 -0.43 -0.04 1.64 1.24 1ya0A1 LEU 483 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 1ya0A1 LEU 483 HD23 -0.05 -0.01 -0.41 -0.04 0.89 0.37 1ya0A1 LEU 484 H -0.21 0.42 0.09 -0.55 8.37 8.12 1ya0A1 LEU 484 HA -0.07 0.18 0.93 -0.75 4.35 4.63 1ya0A1 LEU 484 HB2 -0.03 0.03 -0.07 -0.04 1.64 1.53 1ya0A1 LEU 484 HB3 -0.06 -0.02 0.15 -0.04 1.64 1.67 1ya0A1 LEU 484 HG -0.00 0.06 -0.35 -0.04 1.64 1.30 1ya0A1 LEU 484 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 1ya0A1 LEU 484 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1ya0A1 PHE 485 H 0.13 0.17 0.11 -0.55 8.34 8.19 1ya0A1 PHE 485 HA -0.00 0.17 0.90 -0.75 4.62 4.93 1ya0A1 PHE 485 HB2 -0.00 0.03 0.14 -0.04 3.15 3.27 1ya0A1 PHE 485 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 1ya0A1 PHE 485 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.14 1ya0A1 PHE 485 HE2 0.03 0.02 -0.28 -0.04 7.38 7.11 1ya0A1 PHE 485 HZ 0.06 0.13 -0.02 -0.04 7.32 7.44 1ya0A1 ILE 486 H 0.12 0.70 0.45 -0.55 8.25 8.97 1ya0A1 ILE 486 HA 0.08 0.15 0.73 -0.75 4.18 4.38 1ya0A1 ILE 486 HB 0.03 -0.02 0.04 -0.04 1.89 1.89 1ya0A1 ILE 486 HG12 0.00 0.07 -0.06 -0.04 1.49 1.46 1ya0A1 ILE 486 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.93 1ya0A1 ILE 486 HG23 0.02 -0.01 -0.34 -0.04 0.93 0.56 1ya0A1 ILE 486 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.68 1ya0A1 THR 487 H 0.04 0.30 0.18 -0.55 8.28 8.25 1ya0A1 THR 487 HA 0.02 0.12 0.65 -0.75 4.39 4.42 1ya0A1 THR 487 HB 0.07 0.04 -0.07 -0.04 4.32 4.32 1ya0A1 THR 487 HG23 0.06 0.03 -0.09 -0.04 1.22 1.17 1ya0A1 GLU 488 H 0.01 0.25 0.12 -0.55 8.60 8.43 1ya0A1 GLU 488 HA 0.01 0.08 0.56 -0.75 4.29 4.20 1ya0A1 GLU 488 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 1ya0A1 GLU 488 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 1ya0A1 GLU 488 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.24 1ya0A1 GLU 488 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 1ya0A1 ILE 489 H 0.03 0.04 -0.09 -0.55 8.25 7.68 1ya0A1 ILE 489 HA 0.03 0.03 0.41 -0.75 4.18 3.90 1ya0A1 ILE 489 HB 0.07 -0.05 0.11 -0.04 1.89 1.97 1ya0A1 ILE 489 HG12 0.06 -0.04 0.05 -0.04 1.49 1.52 1ya0A1 ILE 489 HG13 0.05 -0.03 0.15 -0.04 1.21 1.33 1ya0A1 ILE 489 HG23 0.03 0.11 -0.09 -0.04 0.93 0.94 1ya0A1 ILE 489 HD13 0.19 0.07 0.13 -0.04 0.88 1.23 1ya0A1 PRO 490 HA 0.00 0.07 0.47 -0.51 4.44 4.47 1ya0A1 PRO 490 HB2 -0.01 -0.00 -0.06 -0.04 2.28 2.17 1ya0A1 PRO 490 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 1ya0A1 PRO 490 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1ya0A1 PRO 490 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1ya0A1 PRO 490 HD2 0.01 0.03 0.18 -0.04 3.68 3.85 1ya0A1 PRO 490 HD3 0.01 0.16 0.29 -0.04 3.65 4.08 1ya0A1 GLU 491 H -0.00 0.08 0.13 -0.55 8.60 8.27 1ya0A1 GLU 491 HA -0.12 0.14 0.56 -0.75 4.29 4.11 1ya0A1 GLU 491 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1ya0A1 GLU 491 HB3 0.04 -0.05 0.04 -0.04 1.99 1.97 1ya0A1 GLU 491 HG2 0.15 0.09 -0.25 -0.04 2.34 2.28 1ya0A1 GLU 491 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.28 1ya0A1 LEU 492 H -0.23 0.23 0.14 -0.55 8.37 7.96 1ya0A1 LEU 492 HA -0.06 0.06 0.53 -0.75 4.35 4.12 1ya0A1 LEU 492 HB2 -0.26 0.02 0.07 -0.04 1.64 1.43 1ya0A1 LEU 492 HB3 -0.27 0.03 0.17 -0.04 1.64 1.54 1ya0A1 LEU 492 HG -0.04 -0.05 -0.26 -0.04 1.64 1.25 1ya0A1 LEU 492 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.67 1ya0A1 LEU 492 HD23 -0.64 -0.00 -0.04 -0.04 0.89 0.16 1ya0A1 ILE 493 H 0.01 0.22 0.11 -0.55 8.25 8.05 1ya0A1 ILE 493 HA 0.10 0.15 0.87 -0.75 4.18 4.55 1ya0A1 ILE 493 HB 0.03 -0.04 0.17 -0.04 1.89 2.01 1ya0A1 ILE 493 HG12 0.10 0.05 -0.18 -0.04 1.49 1.43 1ya0A1 ILE 493 HG13 0.06 0.04 -0.43 -0.04 1.21 0.85 1ya0A1 ILE 493 HG23 0.04 0.03 -0.05 -0.04 0.93 0.90 1ya0A1 ILE 493 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.84 1ya0A1 LEU 494 H 0.06 0.17 -0.03 -0.55 8.37 8.02 1ya0A1 LEU 494 HA -0.00 0.03 0.35 -0.75 4.35 3.98 1ya0A1 LEU 494 HB2 0.01 0.08 -0.00 -0.04 1.64 1.69 1ya0A1 LEU 494 HB3 -0.01 -0.10 0.13 -0.04 1.64 1.62 1ya0A1 LEU 494 HG 0.03 0.04 -0.07 -0.04 1.64 1.59 1ya0A1 LEU 494 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1ya0A1 LEU 494 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.74 1ya0A1 GLU 495 H -0.01 0.05 0.11 -0.55 8.60 8.21 1ya0A1 GLU 495 HA 0.00 0.10 0.65 -0.75 4.29 4.29 1ya0A1 GLU 495 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.15 1ya0A1 GLU 495 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.90 1ya0A1 GLU 495 HG2 -0.00 0.01 0.06 -0.04 2.34 2.36 1ya0A1 GLU 495 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1ya0A1 ASP 496 H 0.00 0.07 0.15 -0.55 8.40 8.07 1ya0A1 ASP 496 HA 0.00 0.09 0.30 -0.75 4.63 4.27 1ya0A1 ASP 496 HB2 -0.00 -0.08 0.11 -0.04 2.71 2.70 1ya0A1 ASP 496 HB3 -0.00 0.00 -0.05 -0.04 2.70 2.61 1ya0A1 PRO 497 HA -0.01 0.01 0.15 -0.51 4.44 4.08 1ya0A1 PRO 497 HB2 -0.02 0.10 -0.02 -0.04 2.28 2.30 1ya0A1 PRO 497 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.01 1ya0A1 PRO 497 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.98 1ya0A1 PRO 497 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.00 1ya0A1 PRO 497 HD2 -0.01 0.37 -0.44 -0.04 3.68 3.56 1ya0A1 PRO 497 HD3 -0.01 0.00 -0.02 -0.04 3.65 3.58