============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 3 0.900 92.346 3.485 28.390 -99.200 -91.000 PHE 4 1.000 87.047 -1.205 31.452 -99.200 -91.000 TYR 20 0.840 74.582 5.884 41.963 -99.200 -91.000 PHE 35 1.000 87.372 -12.063 49.435 -99.200 -91.000 HIS 39 0.900 83.325 -9.151 50.319 -99.200 -91.000 HIS 44 0.900 81.356 -5.029 51.966 -99.200 -91.000 HIS 45 0.900 81.036 -9.135 57.212 -99.200 -91.000 HIS 53 0.900 72.171 12.968 60.327 -99.200 -91.000 TYR 55 0.840 80.910 11.166 62.895 -99.200 -91.000 TYR 61 0.840 85.091 13.125 60.717 -99.200 -91.000 TRP 72 1.040 73.640 6.933 53.299 -99.200 -91.000 TRP6 72 1.020 74.545 5.273 51.855 -99.200 -91.000 TYR 73 0.840 66.229 10.483 54.086 -99.200 -91.000 HIS 80 0.900 65.012 -4.241 43.857 -99.200 -91.000 HIS 81 0.900 68.424 -4.566 46.394 -99.200 -91.000 PHE 84 1.000 67.953 6.666 57.436 -99.200 -91.000 PHE 92 1.000 73.437 4.711 77.459 -99.200 -91.000 PHE 100 1.000 80.341 8.989 71.084 -99.200 -91.000 HIS 111 0.900 78.070 21.625 62.601 -99.200 -91.000 TRP 127 1.040 64.222 5.240 73.884 -99.200 -91.000 TRP6 127 1.020 65.473 7.215 74.199 -99.200 -91.000 TYR 136 0.840 75.976 6.055 82.579 -99.200 -91.000 PHE 140 1.000 66.014 9.806 69.762 -99.200 -91.000 PHE 148 1.000 67.907 -1.745 56.948 -99.200 -91.000 TYR 156 0.840 75.575 3.852 46.241 -99.200 -91.000 HIS 170 0.900 84.722 -14.822 43.703 -99.200 -91.000 PHE 176 1.000 97.757 -1.012 42.907 -99.200 -91.000 TYR 192 0.840 91.549 -6.433 33.563 -99.200 -91.000 TRP 204 1.040 92.927 -7.811 51.809 -99.200 -91.000 TRP6 204 1.020 90.674 -8.023 52.525 -99.200 -91.000 TYR 221 0.840 92.943 -2.078 65.831 -99.200 -91.000 PHE 227 1.000 73.567 -10.394 63.775 -99.200 -91.000 PHE 228 1.000 74.100 -10.736 72.317 -99.200 -91.000 TYR 235 0.840 65.743 -4.478 74.968 -99.200 -91.000 PHE 241 1.000 66.603 -0.202 72.621 -99.200 -91.000 PHE 244 1.000 72.640 0.359 71.668 -99.200 -91.000 TYR 253 0.840 80.203 -2.441 75.256 -99.200 -91.000 TYR 254 0.840 79.207 -1.143 66.922 -99.200 -91.000 PHE 256 1.000 73.389 -1.391 64.174 -99.200 -91.000 PHE 259 1.000 66.217 -2.453 62.240 -99.200 -91.000 TYR 268 0.840 84.631 -3.265 74.190 -99.200 -91.000 HIS 269 0.900 84.002 2.198 67.468 -99.200 -91.000 PHE 271 1.000 89.771 -6.396 72.636 -99.200 -91.000 PHE 284 1.000 80.189 -13.586 68.269 -99.200 -91.000 TYR 287 0.840 90.316 -14.356 69.097 -99.200 -91.000 PHE 297 1.000 75.629 -1.749 76.402 -99.200 -91.000 TYR 301 0.840 75.770 0.033 81.357 -99.200 -91.000 TYR 317 0.840 85.751 -0.981 64.069 -99.200 -91.000 HIS 324 0.900 90.283 13.029 62.664 -99.200 -91.000 PHE 325 1.000 86.181 8.808 57.775 -99.200 -91.000 HIS 330 0.900 100.664 7.917 45.085 -99.200 -91.000 HIS 333 0.900 102.137 8.289 40.681 -99.200 -91.000 PHE 342 1.000 87.006 5.709 54.343 -99.200 -91.000 HIS 345 0.900 85.062 7.665 62.268 -99.200 -91.000 PHE 347 1.000 77.808 1.124 54.388 -99.200 -91.000 PHE 349 1.000 80.980 10.377 57.953 -99.200 -91.000 HIS 368 0.900 80.729 17.441 49.370 -99.200 -91.000 PHE 373 1.000 87.801 13.399 56.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m13D1 SER 1 HA -0.02 -0.03 0.22 -0.75 4.49 3.90 3m13D1 SER 1 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 3m13D1 SER 1 HB3 -0.02 0.01 0.04 -0.04 3.93 3.93 3m13D1 THR 2 H -0.00 0.11 0.09 -0.55 8.28 7.92 3m13D1 THR 2 HA -0.08 0.09 0.43 -0.75 4.39 4.08 3m13D1 THR 2 HB 0.21 -0.04 0.09 -0.04 4.32 4.54 3m13D1 THR 2 HG23 -0.38 0.03 -0.09 -0.04 1.22 0.74 3m13D1 HIS 3 H -0.03 0.28 0.35 -0.55 8.41 8.46 3m13D1 HIS 3 HA 0.07 0.24 0.91 -0.75 4.63 5.09 3m13D1 HIS 3 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.20 3m13D1 HIS 3 HB3 -0.08 -0.01 0.13 -0.04 3.20 3.20 3m13D1 HIS 3 HD2 -0.03 -0.09 -0.25 -0.04 6.97 6.56 3m13D1 HIS 3 HE1 0.02 0.05 -0.20 -0.04 7.75 7.57 3m13D1 PHE 4 H -0.31 0.69 0.45 -0.55 8.34 8.62 3m13D1 PHE 4 HA -0.06 0.14 0.77 -0.75 4.62 4.72 3m13D1 PHE 4 HB2 -0.12 -0.01 -0.11 -0.04 3.15 2.86 3m13D1 PHE 4 HB3 -0.08 0.08 0.02 -0.04 3.06 3.04 3m13D1 PHE 4 HD2 -0.01 -0.01 -0.35 -0.04 7.28 6.88 3m13D1 PHE 4 HE2 0.06 0.02 -0.13 -0.04 7.38 7.29 3m13D1 PHE 4 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.19 3m13D1 ASP 5 H 0.12 0.37 0.28 -0.55 8.40 8.63 3m13D1 ASP 5 HA 0.03 0.07 0.89 -0.75 4.63 4.86 3m13D1 ASP 5 HB2 0.04 0.06 0.22 -0.04 2.71 2.99 3m13D1 ASP 5 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 3m13D1 VAL 6 H 0.05 0.51 0.23 -0.55 8.24 8.48 3m13D1 VAL 6 HA -0.01 0.29 0.90 -0.75 4.13 4.55 3m13D1 VAL 6 HB -0.03 -0.07 -0.12 -0.04 2.12 1.87 3m13D1 VAL 6 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.61 3m13D1 VAL 6 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 3m13D1 ILE 7 H -0.03 0.66 0.31 -0.55 8.25 8.64 3m13D1 ILE 7 HA -0.16 0.29 0.94 -0.75 4.18 4.49 3m13D1 ILE 7 HB -0.01 0.01 0.04 -0.04 1.89 1.88 3m13D1 ILE 7 HG12 -0.16 -0.00 -0.12 -0.04 1.49 1.17 3m13D1 ILE 7 HG13 -0.04 -0.01 -0.46 -0.04 1.21 0.66 3m13D1 ILE 7 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.52 3m13D1 ILE 7 HD13 0.07 -0.01 -0.41 -0.04 0.88 0.49 3m13D1 VAL 8 H -0.12 0.60 0.29 -0.55 8.24 8.46 3m13D1 VAL 8 HA -0.03 0.18 0.91 -0.75 4.13 4.44 3m13D1 VAL 8 HB -0.07 -0.10 0.11 -0.04 2.12 2.02 3m13D1 VAL 8 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.69 3m13D1 VAL 8 HG23 -0.06 0.03 -0.23 -0.04 0.95 0.64 3m13D1 VAL 9 H 0.02 0.78 0.32 -0.55 8.24 8.82 3m13D1 VAL 9 HA -0.02 0.16 1.00 -0.75 4.13 4.52 3m13D1 VAL 9 HB 0.14 -0.02 0.20 -0.04 2.12 2.40 3m13D1 VAL 9 HG13 0.13 -0.03 -0.18 -0.04 0.97 0.85 3m13D1 VAL 9 HG23 0.14 0.03 -0.16 -0.04 0.95 0.92 3m13D1 GLY 10 H -0.03 0.81 0.24 -0.55 8.43 8.90 3m13D1 GLY 10 HA2 0.00 -0.11 0.47 -0.51 4.01 3.86 3m13D1 GLY 10 HA3 0.05 0.17 0.69 -0.51 4.01 4.41 3m13D1 ALA 11 H 0.01 0.15 -0.04 -0.55 8.40 7.98 3m13D1 ALA 11 HA -0.02 0.10 0.43 -0.75 4.34 4.10 3m13D1 ALA 11 HB3 -0.03 0.04 -0.09 -0.04 1.41 1.29 3m13D1 GLY 12 H 0.05 0.24 -0.45 -0.55 8.43 7.73 3m13D1 GLY 12 HA2 -0.05 0.30 0.78 -0.51 4.01 4.53 3m13D1 GLY 12 HA3 0.15 -0.08 0.32 -0.51 4.01 3.89 3m13D1 SER 13 H 0.14 0.09 0.07 -0.55 8.46 8.21 3m13D1 SER 13 HA 0.04 0.16 0.30 -0.75 4.49 4.23 3m13D1 SER 13 HB2 -0.09 -0.06 0.04 -0.04 3.95 3.79 3m13D1 SER 13 HB3 -0.19 0.10 -0.02 -0.04 3.93 3.79 3m13D1 MET 14 H -0.10 -0.00 -0.15 -0.55 8.47 7.68 3m13D1 MET 14 HA -0.23 0.22 0.43 -0.75 4.52 4.20 3m13D1 MET 14 HB2 -0.09 0.02 -0.04 -0.04 2.15 2.00 3m13D1 MET 14 HB3 -0.16 0.10 -0.10 -0.04 2.03 1.83 3m13D1 MET 14 HG2 -0.45 -0.16 -0.05 -0.04 2.63 1.92 3m13D1 MET 14 HG3 -0.70 0.08 -0.11 -0.04 2.56 1.79 3m13D1 MET 14 HE3 -1.21 0.00 -0.19 -0.04 2.10 0.66 3m13D1 GLY 15 H -0.04 -0.09 -0.20 -0.55 8.43 7.56 3m13D1 GLY 15 HA2 -0.05 0.11 0.32 -0.51 4.01 3.88 3m13D1 GLY 15 HA3 -0.03 0.32 0.31 -0.51 4.01 4.11 3m13D1 MET 16 H -0.04 0.49 -0.34 -0.55 8.47 8.04 3m13D1 MET 16 HA -0.04 0.08 0.36 -0.75 4.52 4.17 3m13D1 MET 16 HB2 -0.02 0.04 -0.17 -0.04 2.15 1.95 3m13D1 MET 16 HB3 0.02 0.02 -0.11 -0.04 2.03 1.93 3m13D1 MET 16 HG2 0.04 0.15 -0.06 -0.04 2.63 2.72 3m13D1 MET 16 HG3 0.08 -0.05 -0.26 -0.04 2.56 2.29 3m13D1 MET 16 HE3 -0.01 0.06 -0.06 -0.04 2.10 2.05 3m13D1 ALA 17 H -0.15 0.20 -0.46 -0.55 8.40 7.44 3m13D1 ALA 17 HA -1.01 0.08 0.35 -0.75 4.34 3.00 3m13D1 ALA 17 HB3 -0.38 0.01 0.04 -0.04 1.41 1.04 3m13D1 ALA 18 H -0.16 0.42 -0.16 -0.55 8.40 7.95 3m13D1 ALA 18 HA -0.12 0.17 0.55 -0.75 4.34 4.20 3m13D1 ALA 18 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 3m13D1 GLY 19 H -0.08 0.55 -0.28 -0.55 8.43 8.07 3m13D1 GLY 19 HA2 -0.06 0.01 0.20 -0.51 4.01 3.65 3m13D1 GLY 19 HA3 -0.05 0.04 0.18 -0.51 4.01 3.68 3m13D1 TYR 20 H -0.02 0.42 -0.30 -0.55 8.29 7.84 3m13D1 TYR 20 HA -0.04 0.06 0.49 -0.75 4.56 4.32 3m13D1 TYR 20 HB2 -0.02 0.05 0.09 -0.04 3.06 3.14 3m13D1 TYR 20 HB3 -0.45 0.06 0.14 -0.04 2.98 2.70 3m13D1 TYR 20 HD2 -0.09 0.02 -0.09 -0.04 7.15 6.95 3m13D1 TYR 20 HE2 0.08 0.01 -0.09 -0.04 6.85 6.80 3m13D1 GLN 21 H -0.08 0.51 -0.14 -0.55 8.47 8.21 3m13D1 GLN 21 HA -0.37 0.02 0.35 -0.75 4.36 3.61 3m13D1 GLN 21 HB2 -0.11 0.14 0.09 -0.04 2.15 2.24 3m13D1 GLN 21 HB3 -0.10 -0.05 -0.03 -0.04 2.02 1.80 3m13D1 GLN 21 HG2 -0.06 0.15 -0.06 -0.04 2.40 2.39 3m13D1 GLN 21 HG3 -0.09 -0.09 -0.59 -0.04 2.39 1.58 3m13D1 GLN 21 HE21 0.08 -0.01 -0.05 -0.04 6.97 6.96 3m13D1 GLN 21 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.63 3m13D1 LEU 22 H -0.11 0.41 -0.36 -0.55 8.37 7.77 3m13D1 LEU 22 HA -0.07 0.03 0.39 -0.75 4.35 3.95 3m13D1 LEU 22 HB2 -0.06 0.06 0.05 -0.04 1.64 1.65 3m13D1 LEU 22 HB3 -0.04 -0.03 -0.18 -0.04 1.64 1.35 3m13D1 LEU 22 HG -0.06 0.08 -0.08 -0.04 1.64 1.54 3m13D1 LEU 22 HD13 -0.05 -0.04 -0.29 -0.04 0.93 0.51 3m13D1 LEU 22 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72 3m13D1 ALA 23 H -0.08 0.63 -0.01 -0.55 8.40 8.40 3m13D1 ALA 23 HA -0.03 0.19 0.39 -0.75 4.34 4.14 3m13D1 ALA 23 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 3m13D1 LYS 24 H -0.22 0.53 -0.33 -0.55 8.42 7.84 3m13D1 LYS 24 HA -0.11 0.04 0.44 -0.75 4.32 3.93 3m13D1 LYS 24 HB2 -0.58 0.13 0.06 -0.04 1.87 1.44 3m13D1 LYS 24 HB3 -0.29 0.08 -0.01 -0.04 1.79 1.52 3m13D1 LYS 24 HG2 -0.13 -0.03 -0.09 -0.04 1.46 1.18 3m13D1 LYS 24 HG3 -0.13 -0.01 0.06 -0.04 1.46 1.34 3m13D1 LYS 24 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.48 3m13D1 LYS 24 HD3 -0.31 -0.02 -0.06 -0.04 1.68 1.25 3m13D1 LYS 24 HE2 -0.83 -0.03 -0.12 -0.04 2.99 1.96 3m13D1 LYS 24 HE3 -0.29 0.09 -0.05 -0.04 2.99 2.71 3m13D1 GLN 25 H -0.10 0.37 -0.31 -0.55 8.47 7.88 3m13D1 GLN 25 HA -0.05 0.13 0.84 -0.75 4.36 4.52 3m13D1 GLN 25 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 3m13D1 GLN 25 HB3 -0.04 -0.07 0.16 -0.04 2.02 2.02 3m13D1 GLN 25 HG2 -0.08 -0.08 -0.04 -0.04 2.40 2.16 3m13D1 GLN 25 HG3 -0.09 0.34 0.21 -0.04 2.39 2.80 3m13D1 GLN 25 HE21 -0.05 -0.11 -0.10 -0.04 6.97 6.66 3m13D1 GLN 25 HE22 -0.08 0.25 -0.12 -0.04 7.69 7.70 3m13D1 GLY 26 H -0.04 0.50 -0.47 -0.55 8.43 7.88 3m13D1 GLY 26 HA2 -0.01 0.11 0.29 -0.51 4.01 3.89 3m13D1 GLY 26 HA3 -0.01 0.01 0.62 -0.51 4.01 4.12 3m13D1 VAL 27 H -0.02 0.37 -0.20 -0.55 8.24 7.83 3m13D1 VAL 27 HA 0.01 0.05 0.60 -0.75 4.13 4.04 3m13D1 VAL 27 HB -0.02 -0.07 -0.18 -0.04 2.12 1.80 3m13D1 VAL 27 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 3m13D1 VAL 27 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 3m13D1 LYS 28 H 0.04 0.12 0.18 -0.55 8.42 8.20 3m13D1 LYS 28 HA 0.09 0.20 0.59 -0.75 4.32 4.45 3m13D1 LYS 28 HB2 0.05 0.12 0.15 -0.04 1.87 2.15 3m13D1 LYS 28 HB3 0.08 -0.21 0.27 -0.04 1.79 1.88 3m13D1 LYS 28 HG2 0.30 -0.01 -0.08 -0.04 1.46 1.62 3m13D1 LYS 28 HG3 0.07 0.10 0.06 -0.04 1.46 1.65 3m13D1 LYS 28 HD2 -0.04 0.01 0.05 -0.04 1.69 1.67 3m13D1 LYS 28 HD3 -0.08 -0.12 0.10 -0.04 1.68 1.55 3m13D1 LYS 28 HE2 -0.22 -0.00 0.01 -0.04 2.99 2.74 3m13D1 LYS 28 HE3 -0.19 -0.03 0.04 -0.04 2.99 2.77 3m13D1 THR 29 H 0.09 0.30 0.18 -0.55 8.28 8.30 3m13D1 THR 29 HA -0.02 0.21 0.90 -0.75 4.39 4.73 3m13D1 THR 29 HB -0.04 -0.03 -0.01 -0.04 4.32 4.20 3m13D1 THR 29 HG23 -0.08 -0.03 -0.28 -0.04 1.22 0.79 3m13D1 LEU 30 H -0.36 0.65 0.39 -0.55 8.37 8.50 3m13D1 LEU 30 HA -0.52 0.25 0.98 -0.75 4.35 4.31 3m13D1 LEU 30 HB2 -2.43 0.04 0.01 -0.04 1.64 -0.77 3m13D1 LEU 30 HB3 -0.88 -0.02 0.12 -0.04 1.64 0.82 3m13D1 LEU 30 HG -0.47 -0.05 -0.35 -0.04 1.64 0.73 3m13D1 LEU 30 HD13 -0.44 0.02 -0.13 -0.04 0.93 0.34 3m13D1 LEU 30 HD23 -0.59 -0.01 -0.15 -0.04 0.89 0.09 3m13D1 LEU 31 H -0.23 0.96 0.38 -0.55 8.37 8.94 3m13D1 LEU 31 HA -0.14 0.14 0.93 -0.75 4.35 4.53 3m13D1 LEU 31 HB2 -0.10 0.08 0.07 -0.04 1.64 1.64 3m13D1 LEU 31 HB3 -0.08 -0.12 -0.11 -0.04 1.64 1.28 3m13D1 LEU 31 HG -0.11 0.05 -0.34 -0.04 1.64 1.20 3m13D1 LEU 31 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.64 3m13D1 LEU 31 HD23 -0.05 -0.04 -0.15 -0.04 0.89 0.60 3m13D1 VAL 32 H -0.11 0.44 0.27 -0.55 8.24 8.29 3m13D1 VAL 32 HA -0.17 0.31 1.04 -0.75 4.13 4.56 3m13D1 VAL 32 HB -0.13 -0.11 0.11 -0.04 2.12 1.95 3m13D1 VAL 32 HG13 -0.16 0.02 -0.18 -0.04 0.97 0.61 3m13D1 VAL 32 HG23 -0.29 0.02 -0.26 -0.04 0.95 0.37 3m13D1 ASP 33 H -0.13 0.89 0.42 -0.55 8.40 9.03 3m13D1 ASP 33 HA -0.11 -0.04 1.05 -0.75 4.63 4.78 3m13D1 ASP 33 HB2 -0.04 0.04 -0.15 -0.04 2.71 2.52 3m13D1 ASP 33 HB3 -0.09 0.26 0.03 -0.04 2.70 2.86 3m13D1 ALA 34 H -0.27 0.06 0.14 -0.55 8.40 7.79 3m13D1 ALA 34 HA -0.40 0.04 0.09 -0.75 4.34 3.33 3m13D1 ALA 34 HB3 -0.72 0.01 0.03 -0.04 1.41 0.68 3m13D1 PHE 35 H -0.22 -0.05 -0.27 -0.55 8.34 7.25 3m13D1 PHE 35 HA -0.40 0.28 0.71 -0.75 4.62 4.45 3m13D1 PHE 35 HB2 -0.98 -0.09 -0.04 -0.04 3.15 2.00 3m13D1 PHE 35 HB3 -0.46 -0.02 0.13 -0.04 3.06 2.67 3m13D1 PHE 35 HD2 -0.33 -0.04 -0.06 -0.04 7.28 6.82 3m13D1 PHE 35 HE2 -0.31 0.04 -0.05 -0.04 7.38 7.02 3m13D1 PHE 35 HZ 0.03 0.09 -0.03 -0.04 7.32 7.37 3m13D1 ASP 36 H -0.02 0.15 -0.02 -0.55 8.40 7.96 3m13D1 ASP 36 HA -0.11 0.22 0.84 -0.75 4.63 4.83 3m13D1 ASP 36 HB2 -0.16 -0.02 -0.05 -0.04 2.71 2.44 3m13D1 ASP 36 HB3 0.05 -0.01 0.17 -0.04 2.70 2.86 3m13D1 PRO 37 HA 0.23 -0.16 0.05 -0.51 4.44 4.05 3m13D1 PRO 37 HB2 -0.02 0.14 -0.06 -0.04 2.28 2.30 3m13D1 PRO 37 HB3 0.08 -0.20 0.01 -0.04 2.02 1.87 3m13D1 PRO 37 HG2 0.03 0.18 0.02 -0.04 2.03 2.22 3m13D1 PRO 37 HG3 0.15 -0.21 -0.12 -0.04 2.03 1.81 3m13D1 PRO 37 HD2 0.02 0.20 0.06 -0.04 3.68 3.91 3m13D1 PRO 37 HD3 0.00 0.16 0.01 -0.04 3.65 3.79 3m13D1 PRO 38 HA -0.13 -0.11 0.33 -0.51 4.44 4.02 3m13D1 PRO 38 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 3m13D1 PRO 38 HB3 -0.14 0.01 0.14 -0.04 2.02 1.98 3m13D1 PRO 38 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 3m13D1 PRO 38 HG3 -0.08 0.15 0.11 -0.04 2.03 2.17 3m13D1 PRO 38 HD2 -0.02 0.19 0.37 -0.04 3.68 4.17 3m13D1 PRO 38 HD3 -0.06 0.05 0.08 -0.04 3.65 3.68 3m13D1 HIS 39 H 0.13 0.05 0.13 -0.55 8.41 8.17 3m13D1 HIS 39 HA 0.00 0.33 0.74 -0.75 4.63 4.95 3m13D1 HIS 39 HB2 -0.09 -0.05 0.16 -0.04 3.26 3.24 3m13D1 HIS 39 HB3 0.04 0.40 -0.23 -0.04 3.20 3.36 3m13D1 HIS 39 HD2 0.14 0.09 -0.47 -0.04 6.97 6.69 3m13D1 HIS 39 HE1 -0.06 0.05 -0.15 -0.04 7.75 7.54 3m13D1 THR 40 H -0.04 0.26 0.14 -0.55 8.28 8.09 3m13D1 THR 40 HA -0.96 0.13 0.93 -0.75 4.39 3.74 3m13D1 THR 40 HB -0.56 0.07 0.24 -0.04 4.32 4.04 3m13D1 THR 40 HG23 -0.10 -0.00 -0.06 -0.04 1.22 1.02 3m13D1 ASN 41 H 0.38 -0.07 -0.17 -0.55 8.53 8.13 3m13D1 ASN 41 HA -0.13 0.37 0.88 -0.75 4.76 5.12 3m13D1 ASN 41 HB2 -1.19 -0.13 0.01 -0.04 2.88 1.53 3m13D1 ASN 41 HB3 -0.65 0.10 0.08 -0.04 2.79 2.28 3m13D1 ASN 41 HD21 -0.19 0.04 -0.06 -0.04 7.03 6.78 3m13D1 ASN 41 HD22 -0.18 0.12 0.00 -0.04 7.74 7.64 3m13D1 GLY 42 H -0.07 -0.08 -0.10 -0.55 8.43 7.64 3m13D1 GLY 42 HA2 0.43 0.24 0.60 -0.51 4.01 4.77 3m13D1 GLY 42 HA3 0.07 -0.13 0.34 -0.51 4.01 3.78 3m13D1 SER 43 H 0.05 0.05 0.15 -0.55 8.46 8.16 3m13D1 SER 43 HA 0.07 0.17 1.05 -0.75 4.49 5.02 3m13D1 SER 43 HB2 0.15 -0.15 0.11 -0.04 3.95 4.03 3m13D1 SER 43 HB3 0.14 0.14 0.29 -0.04 3.93 4.47 3m13D1 HIS 44 H -0.27 -0.01 -0.12 -0.55 8.41 7.46 3m13D1 HIS 44 HA -0.07 0.33 0.95 -0.75 4.63 5.09 3m13D1 HIS 44 HB2 -0.02 0.10 0.04 -0.04 3.26 3.34 3m13D1 HIS 44 HB3 0.13 -0.09 -0.05 -0.04 3.20 3.15 3m13D1 HIS 44 HD2 -0.10 0.15 -0.17 -0.04 6.97 6.81 3m13D1 HIS 44 HE1 -0.27 0.04 -0.01 -0.04 7.75 7.47 3m13D1 HIS 45 H 0.03 0.06 -0.13 -0.55 8.41 7.82 3m13D1 HIS 45 HA -0.03 0.15 0.80 -0.75 4.63 4.80 3m13D1 HIS 45 HB2 -0.01 -0.08 0.13 -0.04 3.26 3.26 3m13D1 HIS 45 HB3 -0.04 0.23 0.06 -0.04 3.20 3.41 3m13D1 HIS 45 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 3m13D1 HIS 45 HE1 -0.02 0.20 -0.11 -0.04 7.75 7.77 3m13D1 GLY 46 H 0.14 0.17 0.09 -0.55 8.43 8.29 3m13D1 GLY 46 HA2 0.18 0.07 0.28 -0.51 4.01 4.03 3m13D1 GLY 46 HA3 -0.05 0.25 0.76 -0.51 4.01 4.46 3m13D1 ASP 47 H -0.03 -0.03 -0.20 -0.55 8.40 7.59 3m13D1 ASP 47 HA -0.06 -0.12 0.34 -0.75 4.63 4.04 3m13D1 ASP 47 HB2 -0.05 0.20 -0.01 -0.04 2.71 2.80 3m13D1 ASP 47 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.65 3m13D1 THR 48 H -0.36 0.52 -0.24 -0.55 8.28 7.65 3m13D1 THR 48 HA -0.47 0.33 0.93 -0.75 4.39 4.43 3m13D1 THR 48 HB -0.93 0.00 -0.07 -0.04 4.32 3.28 3m13D1 THR 48 HG23 -0.13 0.00 -0.16 -0.04 1.22 0.89 3m13D1 ARG 49 H -0.40 0.59 0.34 -0.55 8.46 8.44 3m13D1 ARG 49 HA 0.02 0.16 0.79 -0.75 4.34 4.56 3m13D1 ARG 49 HB2 -0.36 -0.03 -0.01 -0.04 1.90 1.45 3m13D1 ARG 49 HB3 -0.07 0.04 -0.16 -0.04 1.80 1.57 3m13D1 ARG 49 HG2 -0.57 -0.02 -0.43 -0.04 1.67 0.60 3m13D1 ARG 49 HG3 -0.88 -0.10 -0.12 -0.04 1.67 0.52 3m13D1 ARG 49 HD2 -0.06 -0.10 -0.02 -0.04 3.22 2.99 3m13D1 ARG 49 HD3 -0.12 0.20 0.04 -0.04 3.22 3.29 3m13D1 ILE 50 H 0.10 0.15 0.13 -0.55 8.25 8.07 3m13D1 ILE 50 HA 0.02 0.25 0.62 -0.75 4.18 4.32 3m13D1 ILE 50 HB -0.13 -0.06 0.11 -0.04 1.89 1.76 3m13D1 ILE 50 HG12 -0.42 -0.08 0.01 -0.04 1.49 0.95 3m13D1 ILE 50 HG13 -0.39 0.07 0.04 -0.04 1.21 0.89 3m13D1 ILE 50 HG23 -0.11 0.00 -0.24 -0.04 0.93 0.54 3m13D1 ILE 50 HD13 -0.33 0.05 0.02 -0.04 0.88 0.58 3m13D1 ILE 51 H -0.03 0.71 0.38 -0.55 8.25 8.76 3m13D1 ILE 51 HA -0.11 0.09 0.65 -0.75 4.18 4.05 3m13D1 ILE 51 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 3m13D1 ILE 51 HG12 -0.21 -0.02 -0.32 -0.04 1.49 0.89 3m13D1 ILE 51 HG13 -0.19 -0.01 0.04 -0.04 1.21 1.01 3m13D1 ILE 51 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 3m13D1 ILE 51 HD13 0.14 0.06 -0.03 -0.04 0.88 1.02 3m13D1 ARG 52 H -0.13 0.24 0.07 -0.55 8.46 8.08 3m13D1 ARG 52 HA -0.39 0.14 0.63 -0.75 4.34 3.96 3m13D1 ARG 52 HB2 -0.08 -0.09 0.06 -0.04 1.90 1.75 3m13D1 ARG 52 HB3 -0.09 0.10 -0.15 -0.04 1.80 1.62 3m13D1 ARG 52 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.48 3m13D1 ARG 52 HG3 0.16 -0.02 -0.30 -0.04 1.67 1.47 3m13D1 ARG 52 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.07 3m13D1 ARG 52 HD3 -0.00 0.03 -0.16 -0.04 3.22 3.05 3m13D1 HIS 53 H -0.08 0.04 0.08 -0.55 8.41 7.90 3m13D1 HIS 53 HA 0.06 0.28 0.97 -0.75 4.63 5.19 3m13D1 HIS 53 HB2 0.03 0.01 -0.09 -0.04 3.26 3.17 3m13D1 HIS 53 HB3 0.02 0.05 -0.03 -0.04 3.20 3.20 3m13D1 HIS 53 HD2 -0.02 0.04 -0.36 -0.04 6.97 6.59 3m13D1 HIS 53 HE1 0.05 0.36 -0.29 -0.04 7.75 7.82 3m13D1 ALA 54 H 0.08 -0.02 -0.01 -0.55 8.40 7.91 3m13D1 ALA 54 HA 0.11 0.16 0.32 -0.75 4.34 4.17 3m13D1 ALA 54 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 3m13D1 TYR 55 H 0.22 0.41 -0.03 -0.55 8.29 8.35 3m13D1 TYR 55 HA 0.04 0.07 0.16 -0.75 4.56 4.07 3m13D1 TYR 55 HB2 0.16 0.14 -0.13 -0.04 3.06 3.18 3m13D1 TYR 55 HB3 0.16 -0.03 0.09 -0.04 2.98 3.16 3m13D1 TYR 55 HD2 -0.22 -0.05 -0.26 -0.04 7.15 6.59 3m13D1 TYR 55 HE2 -0.12 0.01 -0.08 -0.04 6.85 6.62 3m13D1 GLY 56 H -0.11 0.26 0.10 -0.55 8.43 8.14 3m13D1 GLY 56 HA2 0.06 0.10 0.21 -0.51 4.01 3.87 3m13D1 GLY 56 HA3 -0.03 0.00 0.05 -0.51 4.01 3.53 3m13D1 GLU 57 H -0.17 0.04 -0.34 -0.55 8.60 7.58 3m13D1 GLU 57 HA 0.04 0.06 0.35 -0.75 4.29 4.00 3m13D1 GLU 57 HB2 -0.36 -0.03 -0.07 -0.04 2.09 1.59 3m13D1 GLU 57 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 3m13D1 GLU 57 HG2 -0.44 0.10 -0.02 -0.04 2.34 1.94 3m13D1 GLU 57 HG3 -0.22 0.00 -0.01 -0.04 2.34 2.07 3m13D1 GLY 58 H 0.27 0.32 -0.58 -0.55 8.43 7.89 3m13D1 GLY 58 HA2 0.14 0.07 0.31 -0.51 4.01 4.02 3m13D1 GLY 58 HA3 0.24 0.10 0.58 -0.51 4.01 4.42 3m13D1 ARG 59 H 0.07 0.21 0.15 -0.55 8.46 8.34 3m13D1 ARG 59 HA 0.21 0.13 0.34 -0.75 4.34 4.27 3m13D1 ARG 59 HB2 0.21 0.08 0.12 -0.04 1.90 2.26 3m13D1 ARG 59 HB3 0.10 0.03 0.14 -0.04 1.80 2.03 3m13D1 ARG 59 HG2 0.03 0.05 0.03 -0.04 1.67 1.73 3m13D1 ARG 59 HG3 -0.00 -0.10 0.03 -0.04 1.67 1.55 3m13D1 ARG 59 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 3m13D1 ARG 59 HD3 0.02 -0.04 -0.27 -0.04 3.22 2.88 3m13D1 GLU 60 H -0.08 0.06 -0.26 -0.55 8.60 7.78 3m13D1 GLU 60 HA -0.06 0.11 0.38 -0.75 4.29 3.97 3m13D1 GLU 60 HB2 -0.50 0.00 -0.03 -0.04 2.09 1.52 3m13D1 GLU 60 HB3 -0.32 0.15 0.05 -0.04 1.99 1.83 3m13D1 GLU 60 HG2 -0.28 -0.14 -0.01 -0.04 2.34 1.87 3m13D1 GLU 60 HG3 -0.13 0.06 0.01 -0.04 2.34 2.24 3m13D1 TYR 61 H 0.15 0.41 -0.40 -0.55 8.29 7.89 3m13D1 TYR 61 HA -0.07 0.04 0.37 -0.75 4.56 4.14 3m13D1 TYR 61 HB2 0.23 0.24 0.09 -0.04 3.06 3.58 3m13D1 TYR 61 HB3 -0.02 -0.05 -0.04 -0.04 2.98 2.83 3m13D1 TYR 61 HD2 -0.37 0.04 -0.14 -0.04 7.15 6.64 3m13D1 TYR 61 HE2 -0.64 0.09 -0.15 -0.04 6.85 6.10 3m13D1 VAL 62 H 0.14 0.27 -0.13 -0.55 8.24 7.97 3m13D1 VAL 62 HA 0.08 0.05 0.40 -0.75 4.13 3.90 3m13D1 VAL 62 HB -0.39 0.16 0.19 -0.04 2.12 2.03 3m13D1 VAL 62 HG13 -0.43 0.01 -0.08 -0.04 0.97 0.43 3m13D1 VAL 62 HG23 -0.25 -0.01 0.13 -0.04 0.95 0.78 3m13D1 PRO 63 HA 0.02 0.06 0.47 -0.51 4.44 4.48 3m13D1 PRO 63 HB2 0.07 -0.01 -0.01 -0.04 2.28 2.29 3m13D1 PRO 63 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 3m13D1 PRO 63 HG2 0.03 0.15 0.08 -0.04 2.03 2.25 3m13D1 PRO 63 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 3m13D1 PRO 63 HD2 0.02 0.22 0.03 -0.04 3.68 3.91 3m13D1 PRO 63 HD3 0.02 0.12 0.13 -0.04 3.65 3.87 3m13D1 LEU 64 H 0.06 0.39 -0.39 -0.55 8.37 7.89 3m13D1 LEU 64 HA -0.09 0.03 0.51 -0.75 4.35 4.05 3m13D1 LEU 64 HB2 -0.02 0.09 0.08 -0.04 1.64 1.76 3m13D1 LEU 64 HB3 0.06 0.09 0.11 -0.04 1.64 1.86 3m13D1 LEU 64 HG 0.11 -0.09 -0.03 -0.04 1.64 1.59 3m13D1 LEU 64 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 3m13D1 LEU 64 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 3m13D1 ALA 65 H 0.28 0.75 0.08 -0.55 8.40 8.96 3m13D1 ALA 65 HA 0.05 -0.02 0.57 -0.75 4.34 4.19 3m13D1 ALA 65 HB3 0.14 0.04 0.10 -0.04 1.41 1.66 3m13D1 LEU 66 H 0.05 0.50 -0.11 -0.55 8.37 8.27 3m13D1 LEU 66 HA -0.11 0.05 0.43 -0.75 4.35 3.96 3m13D1 LEU 66 HB2 -0.00 0.03 0.13 -0.04 1.64 1.76 3m13D1 LEU 66 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.54 3m13D1 LEU 66 HG -0.02 0.18 0.04 -0.04 1.64 1.81 3m13D1 LEU 66 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 3m13D1 LEU 66 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.54 3m13D1 ARG 67 H -0.01 0.56 -0.09 -0.55 8.46 8.37 3m13D1 ARG 67 HA -0.02 0.05 0.56 -0.75 4.34 4.19 3m13D1 ARG 67 HB2 0.03 0.05 0.14 -0.04 1.90 2.07 3m13D1 ARG 67 HB3 -0.11 0.05 0.20 -0.04 1.80 1.90 3m13D1 ARG 67 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.58 3m13D1 ARG 67 HG3 -0.11 -0.06 -0.21 -0.04 1.67 1.24 3m13D1 ARG 67 HD2 -0.01 -0.07 0.07 -0.04 3.22 3.18 3m13D1 ARG 67 HD3 0.08 0.03 0.02 -0.04 3.22 3.31 3m13D1 SER 68 H -0.07 0.71 -0.06 -0.55 8.46 8.49 3m13D1 SER 68 HA -0.41 -0.11 0.57 -0.75 4.49 3.78 3m13D1 SER 68 HB2 -0.04 0.12 0.28 -0.04 3.95 4.26 3m13D1 SER 68 HB3 -0.17 0.18 0.16 -0.04 3.93 4.06 3m13D1 GLN 69 H -0.02 0.64 -0.19 -0.55 8.47 8.36 3m13D1 GLN 69 HA 0.03 -0.03 0.42 -0.75 4.36 4.02 3m13D1 GLN 69 HB2 0.08 0.10 0.10 -0.04 2.15 2.39 3m13D1 GLN 69 HB3 -0.05 0.16 0.07 -0.04 2.02 2.15 3m13D1 GLN 69 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.30 3m13D1 GLN 69 HG3 -0.09 -0.02 -0.15 -0.04 2.39 2.09 3m13D1 GLN 69 HE21 -0.28 -0.07 -0.10 -0.04 6.97 6.47 3m13D1 GLN 69 HE22 0.58 0.01 -0.10 -0.04 7.69 8.14 3m13D1 GLU 70 H -0.03 0.46 -0.15 -0.55 8.60 8.33 3m13D1 GLU 70 HA 0.15 0.02 0.48 -0.75 4.29 4.19 3m13D1 GLU 70 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 3m13D1 GLU 70 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 3m13D1 GLU 70 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 3m13D1 GLU 70 HG3 0.02 0.13 0.11 -0.04 2.34 2.56 3m13D1 LEU 71 H -0.16 0.52 -0.23 -0.55 8.37 7.96 3m13D1 LEU 71 HA -0.04 0.04 0.46 -0.75 4.35 4.05 3m13D1 LEU 71 HB2 -0.48 0.10 0.13 -0.04 1.64 1.35 3m13D1 LEU 71 HB3 -0.30 -0.07 -0.03 -0.04 1.64 1.20 3m13D1 LEU 71 HG -0.10 0.08 -0.02 -0.04 1.64 1.56 3m13D1 LEU 71 HD13 -0.18 -0.02 -0.25 -0.04 0.93 0.45 3m13D1 LEU 71 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.81 3m13D1 TRP 72 H -0.18 0.59 -0.09 -0.55 7.97 7.75 3m13D1 TRP 72 HA -0.14 -0.02 0.54 -0.75 4.62 4.24 3m13D1 TRP 72 HB2 -0.46 0.17 0.13 -0.04 3.23 3.03 3m13D1 TRP 72 HB3 -0.36 -0.07 -0.10 -0.04 3.23 2.66 3m13D1 TRP 72 HD1 -0.26 -0.02 -0.24 -0.04 7.22 6.65 3m13D1 TRP 72 HE1 -0.18 0.41 0.07 -0.04 10.20 10.46 3m13D1 TRP 72 HE3 -0.18 0.02 -0.01 -0.04 7.59 7.38 3m13D1 TRP 72 HZ2 -0.42 0.07 -0.04 -0.04 7.44 7.00 3m13D1 TRP 72 HZ3 -0.37 0.03 -0.07 -0.04 7.13 6.68 3m13D1 TRP 72 HH2 -0.24 -0.03 -0.11 -0.04 7.19 6.77 3m13D1 TYR 73 H -0.02 0.59 -0.10 -0.55 8.29 8.20 3m13D1 TYR 73 HA 0.08 0.00 0.58 -0.75 4.56 4.47 3m13D1 TYR 73 HB2 0.02 0.12 0.15 -0.04 3.06 3.30 3m13D1 TYR 73 HB3 0.04 -0.02 -0.01 -0.04 2.98 2.95 3m13D1 TYR 73 HD2 0.04 -0.00 -0.02 -0.04 7.15 7.13 3m13D1 TYR 73 HE2 0.14 -0.02 -0.06 -0.04 6.85 6.87 3m13D1 GLU 74 H 0.13 0.54 -0.14 -0.55 8.60 8.58 3m13D1 GLU 74 HA 0.10 0.03 0.52 -0.75 4.29 4.19 3m13D1 GLU 74 HB2 0.07 0.11 0.13 -0.04 2.09 2.35 3m13D1 GLU 74 HB3 0.09 -0.03 -0.07 -0.04 1.99 1.94 3m13D1 GLU 74 HG2 0.07 -0.04 0.02 -0.04 2.34 2.35 3m13D1 GLU 74 HG3 0.07 0.29 0.06 -0.04 2.34 2.72 3m13D1 LEU 75 H 0.08 0.64 -0.08 -0.55 8.37 8.46 3m13D1 LEU 75 HA -0.01 0.03 0.44 -0.75 4.35 4.06 3m13D1 LEU 75 HB2 -0.04 0.05 0.12 -0.04 1.64 1.73 3m13D1 LEU 75 HB3 0.12 0.02 0.12 -0.04 1.64 1.86 3m13D1 LEU 75 HG -0.12 0.01 -0.22 -0.04 1.64 1.27 3m13D1 LEU 75 HD13 -0.31 -0.01 -0.08 -0.04 0.93 0.48 3m13D1 LEU 75 HD23 -0.50 -0.02 -0.04 -0.04 0.89 0.29 3m13D1 GLU 76 H 0.12 0.60 -0.07 -0.55 8.60 8.71 3m13D1 GLU 76 HA 0.07 -0.02 0.44 -0.75 4.29 4.02 3m13D1 GLU 76 HB2 0.17 -0.01 0.19 -0.04 2.09 2.40 3m13D1 GLU 76 HB3 0.19 0.17 0.10 -0.04 1.99 2.41 3m13D1 GLU 76 HG2 0.19 -0.01 0.04 -0.04 2.34 2.52 3m13D1 GLU 76 HG3 0.11 0.09 -0.00 -0.04 2.34 2.50 3m13D1 LYS 77 H 0.10 0.34 -0.43 -0.55 8.42 7.87 3m13D1 LYS 77 HA 0.07 0.02 0.50 -0.75 4.32 4.15 3m13D1 LYS 77 HB2 0.08 0.17 0.17 -0.04 1.87 2.24 3m13D1 LYS 77 HB3 0.06 -0.07 0.04 -0.04 1.79 1.78 3m13D1 LYS 77 HG2 0.06 -0.06 0.03 -0.04 1.46 1.45 3m13D1 LYS 77 HG3 0.10 0.05 0.03 -0.04 1.46 1.59 3m13D1 LYS 77 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 3m13D1 LYS 77 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 3m13D1 LYS 77 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3m13D1 LYS 77 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 3m13D1 GLU 78 H 0.06 0.45 -0.12 -0.55 8.60 8.44 3m13D1 GLU 78 HA 0.07 0.09 0.55 -0.75 4.29 4.24 3m13D1 GLU 78 HB2 0.05 0.01 0.05 -0.04 2.09 2.16 3m13D1 GLU 78 HB3 0.10 -0.07 0.06 -0.04 1.99 2.03 3m13D1 GLU 78 HG2 0.09 -0.05 -0.05 -0.04 2.34 2.29 3m13D1 GLU 78 HG3 0.08 0.44 0.10 -0.04 2.34 2.92 3m13D1 THR 79 H 0.04 0.41 -0.10 -0.55 8.28 8.09 3m13D1 THR 79 HA 0.08 0.14 0.88 -0.75 4.39 4.74 3m13D1 THR 79 HB 0.03 0.03 -0.11 -0.04 4.32 4.23 3m13D1 THR 79 HG23 -0.01 0.10 -0.15 -0.04 1.22 1.12 3m13D1 HIS 80 H 0.06 0.07 0.13 -0.55 8.41 8.13 3m13D1 HIS 80 HA -0.04 0.25 0.74 -0.75 4.63 4.82 3m13D1 HIS 80 HB2 -0.10 -0.02 0.09 -0.04 3.26 3.19 3m13D1 HIS 80 HB3 -0.08 0.04 0.04 -0.04 3.20 3.16 3m13D1 HIS 80 HD2 -0.22 -0.02 -0.13 -0.04 6.97 6.56 3m13D1 HIS 80 HE1 -0.19 0.02 -0.01 -0.04 7.75 7.52 3m13D1 HIS 81 H -0.53 -0.03 -0.08 -0.55 8.41 7.22 3m13D1 HIS 81 HA -0.25 0.07 0.71 -0.75 4.63 4.41 3m13D1 HIS 81 HB2 -0.20 0.02 -0.07 -0.04 3.26 2.97 3m13D1 HIS 81 HB3 -0.17 -0.01 -0.03 -0.04 3.20 2.94 3m13D1 HIS 81 HD2 -0.22 0.00 -0.01 -0.04 6.97 6.70 3m13D1 HIS 81 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 3m13D1 LYS 82 H -0.05 0.08 0.11 -0.55 8.42 8.00 3m13D1 LYS 82 HA 0.01 0.16 0.39 -0.75 4.32 4.13 3m13D1 LYS 82 HB2 -0.14 0.07 0.06 -0.04 1.87 1.82 3m13D1 LYS 82 HB3 -0.28 -0.07 0.09 -0.04 1.79 1.49 3m13D1 LYS 82 HG2 -0.41 -0.01 -0.12 -0.04 1.46 0.87 3m13D1 LYS 82 HG3 0.11 -0.07 -0.41 -0.04 1.46 1.05 3m13D1 LYS 82 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 3m13D1 LYS 82 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.62 3m13D1 LYS 82 HE2 0.06 -0.07 -0.12 -0.04 2.99 2.82 3m13D1 LYS 82 HE3 0.12 0.22 -0.05 -0.04 2.99 3.24 3m13D1 ILE 83 H 0.11 0.15 0.17 -0.55 8.25 8.13 3m13D1 ILE 83 HA 0.02 0.11 0.59 -0.75 4.18 4.14 3m13D1 ILE 83 HB 0.09 0.05 0.12 -0.04 1.89 2.11 3m13D1 ILE 83 HG12 0.03 0.22 -0.23 -0.04 1.49 1.47 3m13D1 ILE 83 HG13 0.02 -0.01 -0.28 -0.04 1.21 0.91 3m13D1 ILE 83 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 3m13D1 ILE 83 HD13 -0.07 -0.01 -0.36 -0.04 0.88 0.39 3m13D1 PHE 84 H 0.19 0.17 0.15 -0.55 8.34 8.29 3m13D1 PHE 84 HA -0.33 0.32 1.06 -0.75 4.62 4.92 3m13D1 PHE 84 HB2 -0.29 -0.00 -0.32 -0.04 3.15 2.50 3m13D1 PHE 84 HB3 -0.11 0.01 -0.08 -0.04 3.06 2.84 3m13D1 PHE 84 HD2 -0.16 -0.01 -0.28 -0.04 7.28 6.79 3m13D1 PHE 84 HE2 0.01 -0.02 -0.24 -0.04 7.38 7.09 3m13D1 PHE 84 HZ 0.02 0.13 -0.37 -0.04 7.32 7.05 3m13D1 THR 85 H -0.68 0.73 0.33 -0.55 8.28 8.11 3m13D1 THR 85 HA -0.22 0.20 0.94 -0.75 4.39 4.55 3m13D1 THR 85 HB -0.08 -0.03 0.10 -0.04 4.32 4.26 3m13D1 THR 85 HG23 0.12 0.01 -0.12 -0.04 1.22 1.18 3m13D1 LYS 86 H -0.19 0.21 0.06 -0.55 8.42 7.94 3m13D1 LYS 86 HA -0.40 0.08 0.68 -0.75 4.32 3.93 3m13D1 LYS 86 HB2 0.20 -0.05 0.04 -0.04 1.87 2.03 3m13D1 LYS 86 HB3 0.10 0.01 0.23 -0.04 1.79 2.08 3m13D1 LYS 86 HG2 0.15 0.16 -0.02 -0.04 1.46 1.70 3m13D1 LYS 86 HG3 0.31 0.07 -0.21 -0.04 1.46 1.59 3m13D1 LYS 86 HD2 0.28 -0.03 -0.01 -0.04 1.69 1.89 3m13D1 LYS 86 HD3 0.32 -0.06 -0.01 -0.04 1.68 1.89 3m13D1 LYS 86 HE2 0.15 -0.03 0.03 -0.04 2.99 3.10 3m13D1 LYS 86 HE3 0.15 0.20 -0.02 -0.04 2.99 3.28 3m13D1 THR 87 H -0.09 0.14 0.36 -0.55 8.28 8.14 3m13D1 THR 87 HA 0.11 0.06 0.17 -0.75 4.39 3.98 3m13D1 THR 87 HB 0.09 0.10 0.11 -0.04 4.32 4.58 3m13D1 THR 87 HG23 0.23 -0.01 0.00 -0.04 1.22 1.40 3m13D1 GLY 88 H 0.04 0.30 -0.05 -0.55 8.43 8.18 3m13D1 GLY 88 HA2 -0.09 0.14 0.34 -0.51 4.01 3.89 3m13D1 GLY 88 HA3 0.23 0.14 0.71 -0.51 4.01 4.57 3m13D1 VAL 89 H -0.32 0.38 0.16 -0.55 8.24 7.91 3m13D1 VAL 89 HA -0.04 0.38 0.66 -0.75 4.13 4.37 3m13D1 VAL 89 HB -0.11 -0.14 0.09 -0.04 2.12 1.91 3m13D1 VAL 89 HG13 -0.08 -0.02 -0.37 -0.04 0.97 0.46 3m13D1 VAL 89 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.54 3m13D1 LEU 90 H -0.04 0.78 0.22 -0.55 8.37 8.78 3m13D1 LEU 90 HA 0.13 0.14 0.95 -0.75 4.35 4.81 3m13D1 LEU 90 HB2 -0.39 0.04 -0.02 -0.04 1.64 1.22 3m13D1 LEU 90 HB3 -0.29 0.07 0.08 -0.04 1.64 1.46 3m13D1 LEU 90 HG 0.01 -0.08 -0.48 -0.04 1.64 1.05 3m13D1 LEU 90 HD13 0.15 0.01 -0.17 -0.04 0.93 0.88 3m13D1 LEU 90 HD23 -0.43 0.01 -0.16 -0.04 0.89 0.27 3m13D1 VAL 91 H 0.05 0.69 0.38 -0.55 8.24 8.81 3m13D1 VAL 91 HA -0.01 0.44 0.95 -0.75 4.13 4.75 3m13D1 VAL 91 HB -0.07 0.06 0.29 -0.04 2.12 2.36 3m13D1 VAL 91 HG13 -0.29 -0.02 -0.01 -0.04 0.97 0.61 3m13D1 VAL 91 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 3m13D1 PHE 92 H -0.18 0.21 0.16 -0.55 8.34 7.99 3m13D1 PHE 92 HA 0.07 0.24 0.72 -0.75 4.62 4.89 3m13D1 PHE 92 HB2 0.19 0.12 0.11 -0.04 3.15 3.52 3m13D1 PHE 92 HB3 0.10 -0.02 -0.07 -0.04 3.06 3.03 3m13D1 PHE 92 HD2 0.15 0.04 -0.39 -0.04 7.28 7.04 3m13D1 PHE 92 HE2 -0.10 0.04 -0.18 -0.04 7.38 7.10 3m13D1 PHE 92 HZ -0.09 0.03 -0.17 -0.04 7.32 7.05 3m13D1 GLY 93 H 0.21 0.58 0.36 -0.55 8.43 9.04 3m13D1 GLY 93 HA2 0.22 0.41 0.52 -0.51 4.01 4.64 3m13D1 GLY 93 HA3 0.06 -0.07 0.47 -0.51 4.01 3.97 3m13D1 PRO 94 HA -0.92 0.03 0.38 -0.51 4.44 3.43 3m13D1 PRO 94 HB2 -0.13 -0.01 0.03 -0.04 2.28 2.14 3m13D1 PRO 94 HB3 -0.18 0.03 0.07 -0.04 2.02 1.90 3m13D1 PRO 94 HG2 -0.02 0.08 0.00 -0.04 2.03 2.05 3m13D1 PRO 94 HG3 -0.10 0.01 0.06 -0.04 2.03 1.96 3m13D1 PRO 94 HD2 -0.07 0.06 0.04 -0.04 3.68 3.67 3m13D1 PRO 94 HD3 -0.07 0.55 0.26 -0.04 3.65 4.35 3m13D1 LYS 95 H -0.14 0.84 0.52 -0.55 8.42 9.08 3m13D1 LYS 95 HA -0.05 -0.07 0.45 -0.75 4.32 3.90 3m13D1 LYS 95 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 3m13D1 LYS 95 HB3 -0.01 0.04 0.22 -0.04 1.79 2.00 3m13D1 LYS 95 HG2 -0.00 -0.00 -0.10 -0.04 1.46 1.32 3m13D1 LYS 95 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.40 3m13D1 LYS 95 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3m13D1 LYS 95 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 3m13D1 LYS 95 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3m13D1 LYS 95 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3m13D1 GLY 96 H -0.02 0.10 0.15 -0.55 8.43 8.11 3m13D1 GLY 96 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 3m13D1 GLY 96 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 3m13D1 GLU 97 H -0.04 0.56 -0.68 -0.55 8.60 7.89 3m13D1 GLU 97 HA 0.00 0.16 0.66 -0.75 4.29 4.36 3m13D1 GLU 97 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 3m13D1 GLU 97 HB3 0.01 -0.03 0.15 -0.04 1.99 2.07 3m13D1 GLU 97 HG2 0.00 -0.00 -0.16 -0.04 2.34 2.13 3m13D1 GLU 97 HG3 -0.02 0.24 -0.10 -0.04 2.34 2.42 3m13D1 SER 98 H -0.00 0.16 -0.44 -0.55 8.46 7.63 3m13D1 SER 98 HA 0.04 0.15 0.60 -0.75 4.49 4.53 3m13D1 SER 98 HB2 0.03 0.25 -0.10 -0.04 3.95 4.09 3m13D1 SER 98 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 3m13D1 ALA 99 H 0.04 0.26 0.04 -0.55 8.40 8.20 3m13D1 ALA 99 HA 0.02 0.11 0.58 -0.75 4.34 4.29 3m13D1 ALA 99 HB3 0.03 0.05 0.05 -0.04 1.41 1.49 3m13D1 PHE 100 H 0.16 0.12 -0.13 -0.55 8.34 7.94 3m13D1 PHE 100 HA -0.07 0.08 0.38 -0.75 4.62 4.26 3m13D1 PHE 100 HB2 -0.06 0.06 0.05 -0.04 3.15 3.16 3m13D1 PHE 100 HB3 -0.03 -0.04 0.05 -0.04 3.06 3.00 3m13D1 PHE 100 HD2 -0.10 -0.02 -0.07 -0.04 7.28 7.04 3m13D1 PHE 100 HE2 -0.20 0.14 -0.13 -0.04 7.38 7.15 3m13D1 PHE 100 HZ -0.17 0.02 -0.07 -0.04 7.32 7.05 3m13D1 VAL 101 H 0.01 0.10 -0.25 -0.55 8.24 7.55 3m13D1 VAL 101 HA -0.37 0.06 0.27 -0.75 4.13 3.33 3m13D1 VAL 101 HB -0.03 0.06 -0.02 -0.04 2.12 2.08 3m13D1 VAL 101 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.70 3m13D1 VAL 101 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 3m13D1 ALA 102 H -0.04 0.49 -0.19 -0.55 8.40 8.11 3m13D1 ALA 102 HA -0.04 0.00 0.28 -0.75 4.34 3.83 3m13D1 ALA 102 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3m13D1 GLU 103 H -0.05 0.72 -0.10 -0.55 8.60 8.62 3m13D1 GLU 103 HA -0.02 0.02 0.49 -0.75 4.29 4.03 3m13D1 GLU 103 HB2 -0.05 0.15 0.12 -0.04 2.09 2.27 3m13D1 GLU 103 HB3 -0.02 -0.12 -0.04 -0.04 1.99 1.77 3m13D1 GLU 103 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 3m13D1 GLU 103 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3m13D1 THR 104 H -0.24 0.59 -0.12 -0.55 8.28 7.96 3m13D1 THR 104 HA -0.13 0.08 0.53 -0.75 4.39 4.11 3m13D1 THR 104 HB -0.33 0.15 0.23 -0.04 4.32 4.34 3m13D1 THR 104 HG23 -0.17 0.01 0.01 -0.04 1.22 1.02 3m13D1 MET 105 H -0.09 0.66 -0.07 -0.55 8.47 8.42 3m13D1 MET 105 HA -0.01 -0.03 0.22 -0.75 4.52 3.95 3m13D1 MET 105 HB2 -0.03 0.16 0.16 -0.04 2.15 2.41 3m13D1 MET 105 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.95 3m13D1 MET 105 HG2 -0.00 -0.03 0.00 -0.04 2.63 2.56 3m13D1 MET 105 HG3 -0.05 0.13 0.02 -0.04 2.56 2.62 3m13D1 MET 105 HE3 0.02 -0.01 -0.17 -0.04 2.10 1.90 3m13D1 GLU 106 H -0.01 0.60 -0.07 -0.55 8.60 8.57 3m13D1 GLU 106 HA 0.01 0.01 0.57 -0.75 4.29 4.14 3m13D1 GLU 106 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 3m13D1 GLU 106 HB3 0.02 -0.04 -0.10 -0.04 1.99 1.83 3m13D1 GLU 106 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 3m13D1 GLU 106 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 3m13D1 ALA 107 H 0.03 0.75 -0.14 -0.55 8.40 8.49 3m13D1 ALA 107 HA 0.16 0.01 0.41 -0.75 4.34 4.16 3m13D1 ALA 107 HB3 0.11 0.01 -0.20 -0.04 1.41 1.29 3m13D1 ALA 108 H 0.05 0.52 -0.23 -0.55 8.40 8.19 3m13D1 ALA 108 HA 0.11 -0.04 0.30 -0.75 4.34 3.96 3m13D1 ALA 108 HB3 0.04 0.03 -0.00 -0.04 1.41 1.44 3m13D1 LYS 109 H 0.04 0.53 -0.05 -0.55 8.42 8.38 3m13D1 LYS 109 HA 0.03 0.03 0.42 -0.75 4.32 4.05 3m13D1 LYS 109 HB2 0.02 0.15 0.24 -0.04 1.87 2.24 3m13D1 LYS 109 HB3 0.01 0.02 0.06 -0.04 1.79 1.85 3m13D1 LYS 109 HG2 0.02 -0.01 0.08 -0.04 1.46 1.50 3m13D1 LYS 109 HG3 0.02 -0.02 0.05 -0.04 1.46 1.48 3m13D1 LYS 109 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3m13D1 LYS 109 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3m13D1 LYS 109 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3m13D1 LYS 109 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3m13D1 GLU 110 H 0.03 0.58 -0.20 -0.55 8.60 8.48 3m13D1 GLU 110 HA -0.07 0.03 0.28 -0.75 4.29 3.78 3m13D1 GLU 110 HB2 -0.06 -0.06 0.09 -0.04 2.09 2.01 3m13D1 GLU 110 HB3 -0.00 0.19 0.17 -0.04 1.99 2.30 3m13D1 GLU 110 HG2 -0.65 0.04 -0.18 -0.04 2.34 1.51 3m13D1 GLU 110 HG3 -0.30 -0.03 0.01 -0.04 2.34 1.98 3m13D1 HIS 111 H 0.13 0.37 -0.31 -0.55 8.41 8.05 3m13D1 HIS 111 HA 0.03 0.14 0.83 -0.75 4.63 4.88 3m13D1 HIS 111 HB2 0.06 0.04 0.05 -0.04 3.26 3.38 3m13D1 HIS 111 HB3 0.05 -0.05 0.10 -0.04 3.20 3.26 3m13D1 HIS 111 HD2 0.04 -0.00 0.01 -0.04 6.97 6.98 3m13D1 HIS 111 HE1 0.07 -0.09 0.03 -0.04 7.75 7.71 3m13D1 SER 112 H 0.05 0.35 -0.38 -0.55 8.46 7.93 3m13D1 SER 112 HA 0.04 0.04 0.35 -0.75 4.49 4.17 3m13D1 SER 112 HB2 0.04 0.03 -0.21 -0.04 3.95 3.77 3m13D1 SER 112 HB3 0.03 -0.08 0.16 -0.04 3.93 4.01 3m13D1 LEU 113 H 0.09 0.43 -0.03 -0.55 8.37 8.31 3m13D1 LEU 113 HA 0.06 0.12 0.55 -0.75 4.35 4.32 3m13D1 LEU 113 HB2 0.07 -0.08 -0.08 -0.04 1.64 1.51 3m13D1 LEU 113 HB3 0.08 -0.05 -0.07 -0.04 1.64 1.56 3m13D1 LEU 113 HG 0.14 0.07 -0.11 -0.04 1.64 1.69 3m13D1 LEU 113 HD13 0.11 -0.02 -0.27 -0.04 0.93 0.70 3m13D1 LEU 113 HD23 0.07 0.04 -0.14 -0.04 0.89 0.82 3m13D1 THR 114 H 0.05 0.10 0.15 -0.55 8.28 8.04 3m13D1 THR 114 HA 0.05 0.15 0.67 -0.75 4.39 4.51 3m13D1 THR 114 HB 0.05 -0.08 0.20 -0.04 4.32 4.45 3m13D1 THR 114 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 3m13D1 VAL 115 H 0.06 0.36 0.29 -0.55 8.24 8.40 3m13D1 VAL 115 HA 0.05 0.21 1.00 -0.75 4.13 4.63 3m13D1 VAL 115 HB 0.06 0.06 0.04 -0.04 2.12 2.24 3m13D1 VAL 115 HG13 0.03 -0.05 -0.44 -0.04 0.97 0.46 3m13D1 VAL 115 HG23 0.05 0.01 -0.15 -0.04 0.95 0.83 3m13D1 ASP 116 H 0.20 0.43 0.34 -0.55 8.40 8.82 3m13D1 ASP 116 HA 0.11 0.14 0.83 -0.75 4.63 4.95 3m13D1 ASP 116 HB2 0.34 -0.06 0.07 -0.04 2.71 3.02 3m13D1 ASP 116 HB3 0.13 0.06 -0.01 -0.04 2.70 2.85 3m13D1 LEU 117 H 0.08 0.19 0.15 -0.55 8.37 8.25 3m13D1 LEU 117 HA 0.11 0.28 0.96 -0.75 4.35 4.94 3m13D1 LEU 117 HB2 0.05 -0.02 0.15 -0.04 1.64 1.78 3m13D1 LEU 117 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 3m13D1 LEU 117 HG 0.07 -0.10 -0.23 -0.04 1.64 1.34 3m13D1 LEU 117 HD13 0.04 0.00 -0.00 -0.04 0.93 0.93 3m13D1 LEU 117 HD23 0.05 0.02 0.07 -0.04 0.89 0.99 3m13D1 LEU 118 H 0.12 0.56 0.29 -0.55 8.37 8.79 3m13D1 LEU 118 HA 0.05 0.17 0.65 -0.75 4.35 4.46 3m13D1 LEU 118 HB2 0.07 -0.07 -0.09 -0.04 1.64 1.51 3m13D1 LEU 118 HB3 0.03 0.09 0.05 -0.04 1.64 1.77 3m13D1 LEU 118 HG 0.26 -0.04 -0.23 -0.04 1.64 1.59 3m13D1 LEU 118 HD13 -0.14 0.03 -0.25 -0.04 0.93 0.52 3m13D1 LEU 118 HD23 0.21 0.01 -0.39 -0.04 0.89 0.68 3m13D1 GLU 119 H 0.04 0.22 0.18 -0.55 8.60 8.49 3m13D1 GLU 119 HA 0.07 0.15 0.62 -0.75 4.29 4.37 3m13D1 GLU 119 HB2 0.04 0.15 0.20 -0.04 2.09 2.44 3m13D1 GLU 119 HB3 0.05 0.02 0.20 -0.04 1.99 2.21 3m13D1 GLU 119 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.18 3m13D1 GLU 119 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 3m13D1 GLY 120 H 0.07 0.87 0.27 -0.55 8.43 9.09 3m13D1 GLY 120 HA2 0.03 0.17 0.36 -0.51 4.01 4.05 3m13D1 GLY 120 HA3 0.02 0.01 0.48 -0.51 4.01 4.01 3m13D1 ASP 121 H -0.00 0.16 0.26 -0.55 8.40 8.27 3m13D1 ASP 121 HA -0.03 0.08 0.25 -0.75 4.63 4.18 3m13D1 ASP 121 HB2 -0.02 -0.02 0.16 -0.04 2.71 2.80 3m13D1 ASP 121 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 3m13D1 GLU 122 H -0.01 0.51 -0.17 -0.55 8.60 8.39 3m13D1 GLU 122 HA -0.05 0.06 0.47 -0.75 4.29 4.01 3m13D1 GLU 122 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 3m13D1 GLU 122 HB3 -0.03 0.02 0.06 -0.04 1.99 1.99 3m13D1 GLU 122 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 3m13D1 GLU 122 HG3 -0.01 -0.03 0.11 -0.04 2.34 2.37 3m13D1 ILE 123 H 0.02 0.45 -0.43 -0.55 8.25 7.74 3m13D1 ILE 123 HA 0.17 0.04 0.26 -0.75 4.18 3.89 3m13D1 ILE 123 HB 0.01 0.12 -0.01 -0.04 1.89 1.97 3m13D1 ILE 123 HG12 0.25 -0.00 -0.23 -0.04 1.49 1.46 3m13D1 ILE 123 HG13 0.10 -0.13 -0.33 -0.04 1.21 0.80 3m13D1 ILE 123 HG23 0.18 0.01 -0.25 -0.04 0.93 0.83 3m13D1 ILE 123 HD13 0.04 -0.00 -0.30 -0.04 0.88 0.57 3m13D1 ASN 124 H 0.00 0.16 -0.15 -0.55 8.53 7.99 3m13D1 ASN 124 HA 0.07 0.30 0.39 -0.75 4.76 4.77 3m13D1 ASN 124 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.87 3m13D1 ASN 124 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 3m13D1 ASN 124 HD21 -0.10 0.07 -0.02 -0.04 7.03 6.95 3m13D1 ASN 124 HD22 -0.05 -0.09 -0.07 -0.04 7.74 7.49 3m13D1 LYS 125 H -0.05 0.40 -0.23 -0.55 8.42 7.99 3m13D1 LYS 125 HA -0.06 0.06 0.58 -0.75 4.32 4.14 3m13D1 LYS 125 HB2 -0.08 0.06 0.14 -0.04 1.87 1.95 3m13D1 LYS 125 HB3 -0.09 -0.02 -0.02 -0.04 1.79 1.61 3m13D1 LYS 125 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.37 3m13D1 LYS 125 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 3m13D1 LYS 125 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 3m13D1 LYS 125 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 3m13D1 LYS 125 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 3m13D1 LYS 125 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.84 3m13D1 ARG 126 H -0.20 0.45 -0.21 -0.55 8.46 7.94 3m13D1 ARG 126 HA -0.43 0.00 0.48 -0.75 4.34 3.64 3m13D1 ARG 126 HB2 -0.57 -0.06 0.09 -0.04 1.90 1.32 3m13D1 ARG 126 HB3 -1.06 0.05 0.10 -0.04 1.80 0.85 3m13D1 ARG 126 HG2 -2.57 0.06 -0.17 -0.04 1.67 -1.04 3m13D1 ARG 126 HG3 -0.86 -0.01 0.07 -0.04 1.67 0.84 3m13D1 ARG 126 HD2 -0.58 -0.06 -0.02 -0.04 3.22 2.52 3m13D1 ARG 126 HD3 -1.23 -0.06 -0.07 -0.04 3.22 1.81 3m13D1 TRP 127 H -0.01 0.52 -0.20 -0.55 7.97 7.73 3m13D1 TRP 127 HA -0.03 0.26 0.85 -0.75 4.62 4.94 3m13D1 TRP 127 HB2 -0.04 -0.07 0.07 -0.04 3.23 3.15 3m13D1 TRP 127 HB3 0.03 0.01 -0.02 -0.04 3.23 3.21 3m13D1 TRP 127 HD1 -0.10 0.11 -0.08 -0.04 7.22 7.10 3m13D1 TRP 127 HE1 -0.30 0.16 -0.00 -0.04 10.20 10.02 3m13D1 TRP 127 HE3 -0.07 0.08 -0.03 -0.04 7.59 7.52 3m13D1 TRP 127 HZ2 -1.48 0.00 -0.08 -0.04 7.44 5.84 3m13D1 TRP 127 HZ3 -0.05 -0.12 -0.14 -0.04 7.13 6.79 3m13D1 TRP 127 HH2 -0.41 -0.11 -0.11 -0.04 7.19 6.52 3m13D1 PRO 128 HA 0.02 0.08 0.64 -0.51 4.44 4.67 3m13D1 PRO 128 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.15 3m13D1 PRO 128 HB3 -0.03 -0.07 0.09 -0.04 2.02 1.96 3m13D1 PRO 128 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 3m13D1 PRO 128 HG3 -0.04 0.03 0.07 -0.04 2.03 2.06 3m13D1 PRO 128 HD2 0.04 0.11 0.19 -0.04 3.68 3.97 3m13D1 PRO 128 HD3 -0.06 0.33 -0.29 -0.04 3.65 3.58 3m13D1 GLY 129 H 0.01 0.14 0.11 -0.55 8.43 8.13 3m13D1 GLY 129 HA2 -0.03 -0.15 0.25 -0.51 4.01 3.57 3m13D1 GLY 129 HA3 -0.39 0.25 0.71 -0.51 4.01 4.06 3m13D1 ILE 130 H 0.18 0.64 -0.19 -0.55 8.25 8.34 3m13D1 ILE 130 HA 0.15 0.26 0.93 -0.75 4.18 4.77 3m13D1 ILE 130 HB 0.19 0.13 0.03 -0.04 1.89 2.20 3m13D1 ILE 130 HG12 0.33 -0.02 -0.14 -0.04 1.49 1.62 3m13D1 ILE 130 HG13 0.42 0.12 -0.16 -0.04 1.21 1.54 3m13D1 ILE 130 HG23 0.02 -0.06 -0.29 -0.04 0.93 0.57 3m13D1 ILE 130 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 3m13D1 THR 131 H -0.04 0.85 0.16 -0.55 8.28 8.71 3m13D1 THR 131 HA -0.08 0.08 0.87 -0.75 4.39 4.51 3m13D1 THR 131 HB -0.13 -0.04 0.06 -0.04 4.32 4.17 3m13D1 THR 131 HG23 -0.05 -0.03 -0.19 -0.04 1.22 0.91 3m13D1 VAL 132 H -0.18 0.14 0.01 -0.55 8.24 7.66 3m13D1 VAL 132 HA -0.32 0.21 0.82 -0.75 4.13 4.09 3m13D1 VAL 132 HB -0.91 -0.01 0.05 -0.04 2.12 1.21 3m13D1 VAL 132 HG13 -1.03 -0.00 -0.17 -0.04 0.97 -0.27 3m13D1 VAL 132 HG23 -0.25 -0.00 -0.12 -0.04 0.95 0.53 3m13D1 PRO 133 HA -0.09 0.17 0.55 -0.51 4.44 4.56 3m13D1 PRO 133 HB2 0.14 -0.16 -0.00 -0.04 2.28 2.22 3m13D1 PRO 133 HB3 -0.00 0.06 0.15 -0.04 2.02 2.18 3m13D1 PRO 133 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 3m13D1 PRO 133 HG3 -0.11 0.12 0.06 -0.04 2.03 2.06 3m13D1 PRO 133 HD2 -1.30 0.06 0.17 -0.04 3.68 2.56 3m13D1 PRO 133 HD3 -0.37 0.27 0.15 -0.04 3.65 3.65 3m13D1 GLU 134 H 0.01 0.20 0.19 -0.55 8.60 8.45 3m13D1 GLU 134 HA 0.01 0.01 0.39 -0.75 4.29 3.95 3m13D1 GLU 134 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 3m13D1 GLU 134 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3m13D1 GLU 134 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.33 3m13D1 GLU 134 HG3 -0.02 0.03 0.10 -0.04 2.34 2.42 3m13D1 ASN 135 H 0.13 0.05 -0.36 -0.55 8.53 7.79 3m13D1 ASN 135 HA 0.06 0.19 0.57 -0.75 4.76 4.82 3m13D1 ASN 135 HB2 0.04 0.05 0.17 -0.04 2.88 3.10 3m13D1 ASN 135 HB3 0.06 -0.01 0.06 -0.04 2.79 2.87 3m13D1 ASN 135 HD21 0.11 0.02 -0.01 -0.04 7.03 7.11 3m13D1 ASN 135 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 3m13D1 TYR 136 H 0.24 0.29 -0.43 -0.55 8.29 7.84 3m13D1 TYR 136 HA 0.03 0.09 0.80 -0.75 4.56 4.73 3m13D1 TYR 136 HB2 -0.08 0.24 0.08 -0.04 3.06 3.26 3m13D1 TYR 136 HB3 -0.12 0.04 -0.05 -0.04 2.98 2.81 3m13D1 TYR 136 HD2 -0.06 -0.10 -0.17 -0.04 7.15 6.78 3m13D1 TYR 136 HE2 0.15 0.05 -0.03 -0.04 6.85 6.98 3m13D1 ASN 137 H 0.00 0.55 0.38 -0.55 8.53 8.91 3m13D1 ASN 137 HA 0.09 0.16 0.94 -0.75 4.76 5.20 3m13D1 ASN 137 HB2 0.05 0.08 0.24 -0.04 2.88 3.21 3m13D1 ASN 137 HB3 0.04 -0.00 0.07 -0.04 2.79 2.85 3m13D1 ASN 137 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.88 3m13D1 ASN 137 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 3m13D1 ALA 138 H 0.11 0.54 0.40 -0.55 8.40 8.91 3m13D1 ALA 138 HA 0.19 0.27 1.09 -0.75 4.34 5.14 3m13D1 ALA 138 HB3 0.26 -0.02 -0.15 -0.04 1.41 1.46 3m13D1 ILE 139 H 0.10 0.63 0.39 -0.55 8.25 8.83 3m13D1 ILE 139 HA 0.14 0.30 0.76 -0.75 4.18 4.62 3m13D1 ILE 139 HB 0.04 0.01 0.14 -0.04 1.89 2.04 3m13D1 ILE 139 HG12 0.03 -0.02 -0.21 -0.04 1.49 1.24 3m13D1 ILE 139 HG13 0.07 0.11 0.02 -0.04 1.21 1.37 3m13D1 ILE 139 HG23 -0.05 -0.04 0.05 -0.04 0.93 0.85 3m13D1 ILE 139 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 3m13D1 PHE 140 H 0.26 0.69 0.34 -0.55 8.34 9.08 3m13D1 PHE 140 HA 0.06 0.18 0.94 -0.75 4.62 5.05 3m13D1 PHE 140 HB2 0.39 0.01 -0.04 -0.04 3.15 3.46 3m13D1 PHE 140 HB3 0.22 -0.07 0.14 -0.04 3.06 3.31 3m13D1 PHE 140 HD2 0.07 -0.06 -0.21 -0.04 7.28 7.04 3m13D1 PHE 140 HE2 0.08 0.04 -0.14 -0.04 7.38 7.32 3m13D1 PHE 140 HZ 0.18 0.19 -0.01 -0.04 7.32 7.63 3m13D1 GLU 141 H -0.50 0.67 0.20 -0.55 8.60 8.43 3m13D1 GLU 141 HA -0.18 0.24 0.80 -0.75 4.29 4.40 3m13D1 GLU 141 HB2 -0.12 0.06 0.04 -0.04 2.09 2.02 3m13D1 GLU 141 HB3 -0.19 -0.07 0.31 -0.04 1.99 1.99 3m13D1 GLU 141 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.23 3m13D1 GLU 141 HG3 -0.01 0.18 0.06 -0.04 2.34 2.52 3m13D1 PRO 142 HA -0.31 0.12 0.40 -0.51 4.44 4.13 3m13D1 PRO 142 HB2 0.10 0.05 0.03 -0.04 2.28 2.43 3m13D1 PRO 142 HB3 0.26 0.05 0.06 -0.04 2.02 2.34 3m13D1 PRO 142 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 3m13D1 PRO 142 HG3 0.09 0.02 -0.05 -0.04 2.03 2.04 3m13D1 PRO 142 HD2 -0.10 0.32 0.51 -0.04 3.68 4.37 3m13D1 PRO 142 HD3 -0.13 0.08 -0.03 -0.04 3.65 3.52 3m13D1 ASN 143 H 0.00 0.07 -0.25 -0.55 8.53 7.81 3m13D1 ASN 143 HA 0.17 0.20 0.35 -0.75 4.76 4.72 3m13D1 ASN 143 HB2 0.16 -0.05 0.05 -0.04 2.88 2.99 3m13D1 ASN 143 HB3 0.19 0.01 0.12 -0.04 2.79 3.06 3m13D1 ASN 143 HD21 0.06 0.02 0.01 -0.04 7.03 7.09 3m13D1 ASN 143 HD22 0.07 -0.04 0.04 -0.04 7.74 7.77 3m13D1 SER 144 H -0.02 0.30 -0.32 -0.55 8.46 7.89 3m13D1 SER 144 HA 0.08 0.12 0.56 -0.75 4.49 4.51 3m13D1 SER 144 HB2 -0.12 0.04 0.13 -0.04 3.95 3.96 3m13D1 SER 144 HB3 -0.13 0.25 0.30 -0.04 3.93 4.30 3m13D1 GLY 145 H 0.06 0.56 0.30 -0.55 8.43 8.80 3m13D1 GLY 145 HA2 -0.03 0.01 0.65 -0.51 4.01 4.12 3m13D1 GLY 145 HA3 -0.20 0.14 0.43 -0.51 4.01 3.87 3m13D1 VAL 146 H -0.46 0.75 0.42 -0.55 8.24 8.40 3m13D1 VAL 146 HA -0.06 0.22 0.86 -0.75 4.13 4.40 3m13D1 VAL 146 HB -0.12 -0.00 0.17 -0.04 2.12 2.13 3m13D1 VAL 146 HG13 -0.36 -0.02 -0.16 -0.04 0.97 0.39 3m13D1 VAL 146 HG23 0.30 0.00 -0.10 -0.04 0.95 1.11 3m13D1 LEU 147 H -0.29 0.75 0.40 -0.55 8.37 8.68 3m13D1 LEU 147 HA -0.51 0.39 0.99 -0.75 4.35 4.47 3m13D1 LEU 147 HB2 -0.34 -0.06 0.06 -0.04 1.64 1.25 3m13D1 LEU 147 HB3 -0.54 -0.02 -0.07 -0.04 1.64 0.97 3m13D1 LEU 147 HG -0.26 -0.05 -0.18 -0.04 1.64 1.12 3m13D1 LEU 147 HD13 -0.49 -0.00 -0.16 -0.04 0.93 0.23 3m13D1 LEU 147 HD23 -1.04 0.03 -0.09 -0.04 0.89 -0.26 3m13D1 PHE 148 H -0.37 0.68 0.17 -0.55 8.34 8.26 3m13D1 PHE 148 HA -0.31 0.35 1.02 -0.75 4.62 4.93 3m13D1 PHE 148 HB2 -0.21 0.20 0.21 -0.04 3.15 3.32 3m13D1 PHE 148 HB3 -0.22 -0.07 0.13 -0.04 3.06 2.86 3m13D1 PHE 148 HD2 -0.26 0.01 -0.39 -0.04 7.28 6.60 3m13D1 PHE 148 HE2 -0.63 -0.01 -0.28 -0.04 7.38 6.43 3m13D1 PHE 148 HZ -0.84 -0.00 -0.14 -0.04 7.32 6.29 3m13D1 SER 149 H -0.38 0.44 0.02 -0.55 8.46 7.99 3m13D1 SER 149 HA -0.39 0.04 0.12 -0.75 4.49 3.50 3m13D1 SER 149 HB2 -1.17 -0.06 -0.04 -0.04 3.95 2.64 3m13D1 SER 149 HB3 -1.86 -0.02 -0.08 -0.04 3.93 1.93 3m13D1 GLU 150 H -0.15 0.18 -0.12 -0.55 8.60 7.97 3m13D1 GLU 150 HA -0.09 0.02 0.53 -0.75 4.29 3.99 3m13D1 GLU 150 HB2 -0.06 0.04 0.06 -0.04 2.09 2.10 3m13D1 GLU 150 HB3 -0.04 0.07 0.01 -0.04 1.99 1.99 3m13D1 GLU 150 HG2 0.06 -0.00 -0.07 -0.04 2.34 2.29 3m13D1 GLU 150 HG3 -0.06 0.02 0.06 -0.04 2.34 2.32 3m13D1 ASN 151 H -0.09 0.12 -0.20 -0.55 8.53 7.81 3m13D1 ASN 151 HA -0.30 0.02 0.49 -0.75 4.76 4.22 3m13D1 ASN 151 HB2 -0.03 0.25 0.18 -0.04 2.88 3.23 3m13D1 ASN 151 HB3 -0.09 0.01 -0.07 -0.04 2.79 2.60 3m13D1 ASN 151 HD21 -0.21 -0.04 0.05 -0.04 7.03 6.80 3m13D1 ASN 151 HD22 -0.12 0.47 0.16 -0.04 7.74 8.21 3m13D1 CYS 152 H -0.10 0.46 -0.21 -0.55 8.50 8.10 3m13D1 CYS 152 HA -0.16 0.07 0.31 -0.75 4.58 4.04 3m13D1 CYS 152 HB2 0.20 0.07 0.12 -0.04 2.97 3.33 3m13D1 CYS 152 HB3 0.12 -0.04 -0.02 -0.04 2.97 2.99 3m13D1 ILE 153 H -0.01 0.42 -0.15 -0.55 8.25 7.97 3m13D1 ILE 153 HA 0.12 0.03 0.17 -0.75 4.18 3.74 3m13D1 ILE 153 HB -0.13 0.09 0.08 -0.04 1.89 1.89 3m13D1 ILE 153 HG12 0.01 0.01 -0.26 -0.04 1.49 1.21 3m13D1 ILE 153 HG13 0.18 0.07 -0.02 -0.04 1.21 1.40 3m13D1 ILE 153 HG23 -0.13 -0.01 -0.27 -0.04 0.93 0.48 3m13D1 ILE 153 HD13 -0.39 -0.05 -0.09 -0.04 0.88 0.31 3m13D1 ARG 154 H -0.14 0.50 -0.10 -0.55 8.46 8.18 3m13D1 ARG 154 HA -0.06 0.08 0.58 -0.75 4.34 4.18 3m13D1 ARG 154 HB2 -0.19 0.07 0.18 -0.04 1.90 1.92 3m13D1 ARG 154 HB3 -0.50 0.03 0.12 -0.04 1.80 1.41 3m13D1 ARG 154 HG2 -0.14 -0.01 -0.06 -0.04 1.67 1.41 3m13D1 ARG 154 HG3 -0.06 0.04 0.09 -0.04 1.67 1.69 3m13D1 ARG 154 HD2 -0.30 -0.04 -0.01 -0.04 3.22 2.83 3m13D1 ARG 154 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 3m13D1 ALA 155 H -0.22 0.68 -0.19 -0.55 8.40 8.12 3m13D1 ALA 155 HA 0.07 -0.01 0.41 -0.75 4.34 4.06 3m13D1 ALA 155 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 3m13D1 TYR 156 H -0.08 0.70 -0.04 -0.55 8.29 8.32 3m13D1 TYR 156 HA -0.19 0.04 0.46 -0.75 4.56 4.12 3m13D1 TYR 156 HB2 -0.04 0.02 0.00 -0.04 3.06 3.00 3m13D1 TYR 156 HB3 -0.03 0.05 -0.26 -0.04 2.98 2.70 3m13D1 TYR 156 HD2 -0.45 -0.02 -0.12 -0.04 7.15 6.52 3m13D1 TYR 156 HE2 -0.49 -0.02 -0.10 -0.04 6.85 6.20 3m13D1 ARG 157 H 0.08 0.68 -0.26 -0.55 8.46 8.41 3m13D1 ARG 157 HA 0.07 -0.03 0.30 -0.75 4.34 3.93 3m13D1 ARG 157 HB2 0.02 -0.08 0.04 -0.04 1.90 1.85 3m13D1 ARG 157 HB3 0.02 0.11 0.18 -0.04 1.80 2.07 3m13D1 ARG 157 HG2 0.04 0.02 -0.37 -0.04 1.67 1.32 3m13D1 ARG 157 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 3m13D1 ARG 157 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 3m13D1 ARG 157 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 3m13D1 GLU 158 H 0.07 0.69 -0.11 -0.55 8.60 8.71 3m13D1 GLU 158 HA 0.08 -0.02 0.50 -0.75 4.29 4.10 3m13D1 GLU 158 HB2 0.12 0.11 0.24 -0.04 2.09 2.51 3m13D1 GLU 158 HB3 0.13 -0.02 -0.02 -0.04 1.99 2.04 3m13D1 GLU 158 HG2 0.11 -0.04 0.06 -0.04 2.34 2.43 3m13D1 GLU 158 HG3 0.09 0.01 0.07 -0.04 2.34 2.47 3m13D1 LEU 159 H 0.12 0.74 -0.09 -0.55 8.37 8.60 3m13D1 LEU 159 HA 0.14 0.03 0.43 -0.75 4.35 4.19 3m13D1 LEU 159 HB2 0.26 0.04 0.12 -0.04 1.64 2.02 3m13D1 LEU 159 HB3 0.35 -0.02 -0.02 -0.04 1.64 1.91 3m13D1 LEU 159 HG 0.11 -0.04 0.04 -0.04 1.64 1.71 3m13D1 LEU 159 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.70 3m13D1 LEU 159 HD23 0.14 0.03 -0.00 -0.04 0.89 1.01 3m13D1 ALA 160 H 0.17 0.46 -0.32 -0.55 8.40 8.16 3m13D1 ALA 160 HA 0.10 0.07 0.41 -0.75 4.34 4.17 3m13D1 ALA 160 HB3 0.08 -0.01 -0.09 -0.04 1.41 1.35 3m13D1 GLU 161 H 0.07 0.64 -0.02 -0.55 8.60 8.74 3m13D1 GLU 161 HA 0.04 0.21 0.59 -0.75 4.29 4.38 3m13D1 GLU 161 HB2 0.05 0.03 0.17 -0.04 2.09 2.30 3m13D1 GLU 161 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 3m13D1 GLU 161 HG2 0.02 0.10 0.00 -0.04 2.34 2.42 3m13D1 GLU 161 HG3 0.03 0.13 0.06 -0.04 2.34 2.53 3m13D1 ALA 162 H 0.07 0.54 -0.19 -0.55 8.40 8.28 3m13D1 ALA 162 HA 0.05 -0.04 0.32 -0.75 4.34 3.91 3m13D1 ALA 162 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 3m13D1 ARG 163 H 0.05 0.26 -0.66 -0.55 8.46 7.56 3m13D1 ARG 163 HA 0.03 0.05 0.57 -0.75 4.34 4.23 3m13D1 ARG 163 HB2 0.02 0.08 0.07 -0.04 1.90 2.03 3m13D1 ARG 163 HB3 0.00 0.10 0.09 -0.04 1.80 1.95 3m13D1 ARG 163 HG2 0.06 0.21 0.04 -0.04 1.67 1.94 3m13D1 ARG 163 HG3 0.00 -0.11 -0.13 -0.04 1.67 1.39 3m13D1 ARG 163 HD2 -0.00 0.04 0.03 -0.04 3.22 3.24 3m13D1 ARG 163 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 3m13D1 GLY 164 H 0.04 0.66 -0.18 -0.55 8.43 8.40 3m13D1 GLY 164 HA2 0.04 -0.04 0.25 -0.51 4.01 3.75 3m13D1 GLY 164 HA3 0.04 0.12 0.70 -0.51 4.01 4.36 3m13D1 ALA 165 H 0.03 0.36 0.14 -0.55 8.40 8.38 3m13D1 ALA 165 HA 0.03 0.08 0.42 -0.75 4.34 4.12 3m13D1 ALA 165 HB3 -0.00 -0.04 -0.19 -0.04 1.41 1.13 3m13D1 LYS 166 H -0.06 0.54 0.38 -0.55 8.42 8.72 3m13D1 LYS 166 HA -0.00 0.16 0.96 -0.75 4.32 4.68 3m13D1 LYS 166 HB2 -0.09 -0.03 0.17 -0.04 1.87 1.88 3m13D1 LYS 166 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.72 3m13D1 LYS 166 HG2 0.10 0.16 -0.24 -0.04 1.46 1.43 3m13D1 LYS 166 HG3 0.26 -0.01 -0.01 -0.04 1.46 1.66 3m13D1 LYS 166 HD2 0.11 -0.05 -0.01 -0.04 1.69 1.70 3m13D1 LYS 166 HD3 0.05 -0.03 0.04 -0.04 1.68 1.69 3m13D1 LYS 166 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 3m13D1 LYS 166 HE3 0.05 0.09 -0.06 -0.04 2.99 3.03 3m13D1 VAL 167 H -0.03 0.28 0.21 -0.55 8.24 8.14 3m13D1 VAL 167 HA -0.11 0.26 1.00 -0.75 4.13 4.52 3m13D1 VAL 167 HB -0.02 0.01 0.07 -0.04 2.12 2.14 3m13D1 VAL 167 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 3m13D1 VAL 167 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 3m13D1 LEU 168 H -0.13 0.59 0.34 -0.55 8.37 8.62 3m13D1 LEU 168 HA -0.07 0.14 0.86 -0.75 4.35 4.53 3m13D1 LEU 168 HB2 -0.19 0.03 -0.10 -0.04 1.64 1.34 3m13D1 LEU 168 HB3 -0.22 -0.08 0.19 -0.04 1.64 1.49 3m13D1 LEU 168 HG -0.11 0.00 -0.17 -0.04 1.64 1.33 3m13D1 LEU 168 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 3m13D1 LEU 168 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.32 3m13D1 THR 169 H -0.04 0.17 0.10 -0.55 8.28 7.96 3m13D1 THR 169 HA -0.16 0.13 0.73 -0.75 4.39 4.34 3m13D1 THR 169 HB -0.33 0.03 0.04 -0.04 4.32 4.02 3m13D1 THR 169 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.05 3m13D1 HIS 170 H -0.48 0.34 -0.13 -0.55 8.41 7.60 3m13D1 HIS 170 HA -0.26 0.32 0.20 -0.75 4.63 4.13 3m13D1 HIS 170 HB2 -0.07 0.10 0.07 -0.04 3.26 3.32 3m13D1 HIS 170 HB3 -0.11 -0.03 0.17 -0.04 3.20 3.19 3m13D1 HIS 170 HD2 -0.02 0.04 -0.23 -0.04 6.97 6.72 3m13D1 HIS 170 HE1 0.06 -0.05 -0.02 -0.04 7.75 7.70 3m13D1 THR 171 H -0.20 0.51 -0.08 -0.55 8.28 7.95 3m13D1 THR 171 HA -0.09 0.08 0.67 -0.75 4.39 4.29 3m13D1 THR 171 HB -0.12 -0.01 -0.12 -0.04 4.32 4.03 3m13D1 THR 171 HG23 -0.06 -0.04 -0.29 -0.04 1.22 0.79 3m13D1 ARG 172 H -0.15 0.19 0.01 -0.55 8.46 7.97 3m13D1 ARG 172 HA -0.23 -0.02 0.60 -0.75 4.34 3.93 3m13D1 ARG 172 HB2 -0.21 0.01 0.10 -0.04 1.90 1.76 3m13D1 ARG 172 HB3 -0.12 0.00 0.13 -0.04 1.80 1.77 3m13D1 ARG 172 HG2 -0.16 0.17 -0.03 -0.04 1.67 1.60 3m13D1 ARG 172 HG3 -0.31 -0.09 0.03 -0.04 1.67 1.27 3m13D1 ARG 172 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 3m13D1 ARG 172 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.11 3m13D1 VAL 173 H -0.14 0.06 0.07 -0.55 8.24 7.68 3m13D1 VAL 173 HA -0.14 0.12 0.55 -0.75 4.13 3.90 3m13D1 VAL 173 HB -0.10 -0.08 0.04 -0.04 2.12 1.93 3m13D1 VAL 173 HG13 -0.48 0.00 -0.15 -0.04 0.97 0.31 3m13D1 VAL 173 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.69 3m13D1 GLU 174 H -0.22 0.65 0.43 -0.55 8.60 8.91 3m13D1 GLU 174 HA -0.09 0.11 0.75 -0.75 4.29 4.30 3m13D1 GLU 174 HB2 -0.09 0.13 0.14 -0.04 2.09 2.23 3m13D1 GLU 174 HB3 -0.07 -0.01 -0.07 -0.04 1.99 1.80 3m13D1 GLU 174 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.24 3m13D1 GLU 174 HG3 -0.06 0.01 -0.23 -0.04 2.34 2.02 3m13D1 ASP 175 H -0.32 0.26 0.38 -0.55 8.40 8.17 3m13D1 ASP 175 HA -0.20 0.13 0.49 -0.75 4.63 4.30 3m13D1 ASP 175 HB2 -0.07 -0.02 -0.26 -0.04 2.71 2.33 3m13D1 ASP 175 HB3 -0.06 -0.00 -0.11 -0.04 2.70 2.48 3m13D1 PHE 176 H 0.15 0.35 0.21 -0.55 8.34 8.50 3m13D1 PHE 176 HA -0.00 0.24 1.05 -0.75 4.62 5.15 3m13D1 PHE 176 HB2 -0.01 0.11 0.04 -0.04 3.15 3.24 3m13D1 PHE 176 HB3 -0.03 0.03 -0.03 -0.04 3.06 2.99 3m13D1 PHE 176 HD2 0.01 0.10 -0.14 -0.04 7.28 7.21 3m13D1 PHE 176 HE2 0.02 0.02 -0.16 -0.04 7.38 7.23 3m13D1 PHE 176 HZ 0.03 -0.08 -0.18 -0.04 7.32 7.05 3m13D1 ASP 177 H 0.08 0.61 0.22 -0.55 8.40 8.76 3m13D1 ASP 177 HA 0.03 0.17 0.90 -0.75 4.63 4.98 3m13D1 ASP 177 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 3m13D1 ASP 177 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 3m13D1 ILE 178 H -0.06 0.23 0.10 -0.55 8.25 7.96 3m13D1 ILE 178 HA -0.11 0.17 0.97 -0.75 4.18 4.46 3m13D1 ILE 178 HB -0.65 0.01 0.04 -0.04 1.89 1.24 3m13D1 ILE 178 HG12 -0.17 -0.01 -0.16 -0.04 1.49 1.12 3m13D1 ILE 178 HG13 -0.45 0.01 -0.08 -0.04 1.21 0.65 3m13D1 ILE 178 HG23 -0.64 0.02 -0.13 -0.04 0.93 0.14 3m13D1 ILE 178 HD13 -0.08 0.00 -0.20 -0.04 0.88 0.57 3m13D1 SER 179 H -0.08 0.73 0.42 -0.55 8.46 8.98 3m13D1 SER 179 HA -0.01 0.15 0.75 -0.75 4.49 4.62 3m13D1 SER 179 HB2 0.00 -0.36 0.07 -0.04 3.95 3.61 3m13D1 SER 179 HB3 0.00 0.02 0.10 -0.04 3.93 4.02 3m13D1 PRO 180 HA 0.04 0.13 0.55 -0.51 4.44 4.64 3m13D1 PRO 180 HB2 0.02 0.02 0.06 -0.04 2.28 2.34 3m13D1 PRO 180 HB3 0.04 0.03 0.16 -0.04 2.02 2.20 3m13D1 PRO 180 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 3m13D1 PRO 180 HG3 0.06 0.07 0.08 -0.04 2.03 2.19 3m13D1 PRO 180 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 3m13D1 PRO 180 HD3 0.03 0.14 0.21 -0.04 3.65 4.00 3m13D1 ASP 181 H 0.01 -0.08 -0.33 -0.55 8.40 7.45 3m13D1 ASP 181 HA 0.02 0.28 0.99 -0.75 4.63 5.16 3m13D1 ASP 181 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 3m13D1 ASP 181 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 3m13D1 SER 182 H 0.01 0.02 0.04 -0.55 8.46 7.98 3m13D1 SER 182 HA 0.06 0.34 0.86 -0.75 4.49 5.00 3m13D1 SER 182 HB2 0.06 0.05 -0.14 -0.04 3.95 3.87 3m13D1 SER 182 HB3 0.03 -0.14 -0.03 -0.04 3.93 3.75 3m13D1 VAL 183 H 0.05 0.63 0.30 -0.55 8.24 8.66 3m13D1 VAL 183 HA -0.01 0.13 0.77 -0.75 4.13 4.26 3m13D1 VAL 183 HB 0.01 -0.06 -0.04 -0.04 2.12 1.99 3m13D1 VAL 183 HG13 -0.03 0.04 -0.30 -0.04 0.97 0.63 3m13D1 VAL 183 HG23 0.02 0.00 -0.44 -0.04 0.95 0.49 3m13D1 LYS 184 H 0.05 0.31 0.22 -0.55 8.42 8.45 3m13D1 LYS 184 HA 0.07 0.30 0.95 -0.75 4.32 4.90 3m13D1 LYS 184 HB2 0.05 0.04 -0.02 -0.04 1.87 1.90 3m13D1 LYS 184 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 3m13D1 LYS 184 HG2 0.02 -0.15 -0.32 -0.04 1.46 0.97 3m13D1 LYS 184 HG3 0.04 0.10 0.05 -0.04 1.46 1.61 3m13D1 LYS 184 HD2 -0.00 -0.02 -0.14 -0.04 1.69 1.49 3m13D1 LYS 184 HD3 0.02 0.03 -0.13 -0.04 1.68 1.56 3m13D1 LYS 184 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 3m13D1 LYS 184 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 3m13D1 ILE 185 H 0.08 0.52 0.39 -0.55 8.25 8.69 3m13D1 ILE 185 HA -0.06 0.26 1.16 -0.75 4.18 4.78 3m13D1 ILE 185 HB -0.10 -0.05 0.02 -0.04 1.89 1.72 3m13D1 ILE 185 HG12 0.08 0.06 -0.06 -0.04 1.49 1.53 3m13D1 ILE 185 HG13 0.18 -0.11 0.09 -0.04 1.21 1.32 3m13D1 ILE 185 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.82 3m13D1 ILE 185 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3m13D1 GLU 186 H -0.20 0.52 0.39 -0.55 8.60 8.76 3m13D1 GLU 186 HA -0.03 0.30 1.06 -0.75 4.29 4.88 3m13D1 GLU 186 HB2 -0.10 -0.10 0.05 -0.04 2.09 1.90 3m13D1 GLU 186 HB3 -0.05 0.07 -0.09 -0.04 1.99 1.87 3m13D1 GLU 186 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.15 3m13D1 GLU 186 HG3 -0.03 0.01 -0.53 -0.04 2.34 1.75 3m13D1 THR 187 H -0.02 0.86 0.37 -0.55 8.28 8.95 3m13D1 THR 187 HA -0.06 0.19 0.90 -0.75 4.39 4.66 3m13D1 THR 187 HB -0.01 -0.09 -0.00 -0.04 4.32 4.17 3m13D1 THR 187 HG23 0.02 0.00 -0.33 -0.04 1.22 0.87 3m13D1 ALA 188 H -0.04 0.20 0.17 -0.55 8.40 8.19 3m13D1 ALA 188 HA -0.02 0.10 0.56 -0.75 4.34 4.22 3m13D1 ALA 188 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 3m13D1 ASN 189 H 0.00 0.03 -0.11 -0.55 8.53 7.91 3m13D1 ASN 189 HA 0.01 0.08 0.38 -0.75 4.76 4.48 3m13D1 ASN 189 HB2 0.10 -0.04 -0.09 -0.04 2.88 2.80 3m13D1 ASN 189 HB3 0.09 0.04 -0.03 -0.04 2.79 2.85 3m13D1 ASN 189 HD21 0.00 0.06 0.02 -0.04 7.03 7.06 3m13D1 ASN 189 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 3m13D1 GLY 190 H -0.01 0.36 -0.65 -0.55 8.43 7.58 3m13D1 GLY 190 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 3m13D1 GLY 190 HA3 -0.11 0.18 0.74 -0.51 4.01 4.30 3m13D1 SER 191 H -0.34 0.29 0.16 -0.55 8.46 8.02 3m13D1 SER 191 HA -0.00 0.20 1.05 -0.75 4.49 4.98 3m13D1 SER 191 HB2 -0.10 -0.03 -0.01 -0.04 3.95 3.77 3m13D1 SER 191 HB3 -0.04 0.08 0.01 -0.04 3.93 3.95 3m13D1 TYR 192 H 0.16 0.34 0.36 -0.55 8.29 8.60 3m13D1 TYR 192 HA 0.07 0.27 0.90 -0.75 4.56 5.05 3m13D1 TYR 192 HB2 0.03 -0.10 -0.08 -0.04 3.06 2.87 3m13D1 TYR 192 HB3 0.16 0.12 0.05 -0.04 2.98 3.27 3m13D1 TYR 192 HD2 0.09 0.02 -0.13 -0.04 7.15 7.08 3m13D1 TYR 192 HE2 0.02 -0.02 -0.25 -0.04 6.85 6.56 3m13D1 THR 193 H 0.22 0.46 0.36 -0.55 8.28 8.76 3m13D1 THR 193 HA 0.10 0.26 1.26 -0.75 4.39 5.25 3m13D1 THR 193 HB 0.16 0.11 0.14 -0.04 4.32 4.69 3m13D1 THR 193 HG23 0.09 -0.00 -0.16 -0.04 1.22 1.11 3m13D1 ALA 194 H 0.03 0.54 0.33 -0.55 8.40 8.75 3m13D1 ALA 194 HA -0.75 0.27 0.62 -0.75 4.34 3.73 3m13D1 ALA 194 HB3 -0.05 0.02 -0.33 -0.04 1.41 1.02 3m13D1 ASP 195 H -0.03 0.45 0.32 -0.55 8.40 8.58 3m13D1 ASP 195 HA 0.08 0.16 0.88 -0.75 4.63 4.99 3m13D1 ASP 195 HB2 0.04 0.14 0.21 -0.04 2.71 3.05 3m13D1 ASP 195 HB3 0.05 -0.01 0.12 -0.04 2.70 2.82 3m13D1 LYS 196 H -0.00 0.22 0.16 -0.55 8.42 8.24 3m13D1 LYS 196 HA 0.00 0.38 0.93 -0.75 4.32 4.88 3m13D1 LYS 196 HB2 -0.00 -0.09 0.01 -0.04 1.87 1.75 3m13D1 LYS 196 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 3m13D1 LYS 196 HG2 0.02 -0.14 -0.46 -0.04 1.46 0.83 3m13D1 LYS 196 HG3 0.01 0.11 -0.09 -0.04 1.46 1.44 3m13D1 LYS 196 HD2 0.01 0.00 0.10 -0.04 1.69 1.76 3m13D1 LYS 196 HD3 0.01 0.11 0.26 -0.04 1.68 2.02 3m13D1 LYS 196 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3m13D1 LYS 196 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 3m13D1 LEU 197 H -0.00 0.74 0.42 -0.55 8.37 8.98 3m13D1 LEU 197 HA -0.00 0.27 1.13 -0.75 4.35 5.00 3m13D1 LEU 197 HB2 0.01 -0.01 -0.20 -0.04 1.64 1.40 3m13D1 LEU 197 HB3 -0.02 -0.00 0.05 -0.04 1.64 1.62 3m13D1 LEU 197 HG 0.01 -0.00 -0.42 -0.04 1.64 1.18 3m13D1 LEU 197 HD13 0.10 0.00 -0.17 -0.04 0.93 0.83 3m13D1 LEU 197 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 3m13D1 ILE 198 H -0.01 0.68 0.40 -0.55 8.25 8.77 3m13D1 ILE 198 HA 0.00 0.19 0.94 -0.75 4.18 4.56 3m13D1 ILE 198 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 3m13D1 ILE 198 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.33 3m13D1 ILE 198 HG13 -0.01 0.01 -0.42 -0.04 1.21 0.75 3m13D1 ILE 198 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 3m13D1 ILE 198 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.56 3m13D1 VAL 199 H 0.01 0.62 0.25 -0.55 8.24 8.57 3m13D1 VAL 199 HA 0.05 0.11 0.91 -0.75 4.13 4.45 3m13D1 VAL 199 HB -0.02 0.03 0.23 -0.04 2.12 2.32 3m13D1 VAL 199 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 3m13D1 VAL 199 HG23 -0.12 0.03 -0.20 -0.04 0.95 0.61 3m13D1 SER 200 H 0.06 0.92 0.14 -0.55 8.46 9.04 3m13D1 SER 200 HA 0.10 0.35 1.03 -0.75 4.49 5.23 3m13D1 SER 200 HB2 0.05 -0.28 0.16 -0.04 3.95 3.83 3m13D1 SER 200 HB3 0.04 0.09 -0.12 -0.04 3.93 3.90 3m13D1 MET 201 H 0.14 0.24 0.04 -0.55 8.47 8.34 3m13D1 MET 201 HA 0.15 0.12 0.73 -0.75 4.52 4.76 3m13D1 MET 201 HB2 0.21 0.02 -0.06 -0.04 2.15 2.28 3m13D1 MET 201 HB3 0.23 -0.05 0.08 -0.04 2.03 2.25 3m13D1 MET 201 HG2 0.09 -0.02 -0.20 -0.04 2.63 2.45 3m13D1 MET 201 HG3 0.13 0.03 -0.08 -0.04 2.56 2.60 3m13D1 MET 201 HE3 0.22 0.02 -0.20 -0.04 2.10 2.10 3m13D1 GLY 202 H 0.20 0.19 -0.22 -0.55 8.43 8.06 3m13D1 GLY 202 HA2 0.23 0.04 0.30 -0.51 4.01 4.06 3m13D1 GLY 202 HA3 0.32 -0.00 0.45 -0.51 4.01 4.28 3m13D1 ALA 203 H 0.25 0.14 0.18 -0.55 8.40 8.42 3m13D1 ALA 203 HA 0.01 0.08 0.39 -0.75 4.34 4.06 3m13D1 ALA 203 HB3 -0.33 0.05 0.07 -0.04 1.41 1.15 3m13D1 TRP 204 H 0.64 0.34 -0.28 -0.55 7.97 8.12 3m13D1 TRP 204 HA 0.07 0.14 0.57 -0.75 4.62 4.64 3m13D1 TRP 204 HB2 0.10 0.15 0.10 -0.04 3.23 3.53 3m13D1 TRP 204 HB3 0.08 0.03 0.07 -0.04 3.23 3.37 3m13D1 TRP 204 HD1 0.06 0.04 0.01 -0.04 7.22 7.29 3m13D1 TRP 204 HE1 0.09 0.06 -0.11 -0.04 10.20 10.20 3m13D1 TRP 204 HE3 0.13 0.12 0.15 -0.04 7.59 7.95 3m13D1 TRP 204 HZ2 0.22 0.12 -0.04 -0.04 7.44 7.70 3m13D1 TRP 204 HZ3 0.15 -0.18 0.02 -0.04 7.13 7.08 3m13D1 TRP 204 HH2 0.09 0.28 -0.00 -0.04 7.19 7.52 3m13D1 ASN 205 H 0.23 0.45 -0.48 -0.55 8.53 8.18 3m13D1 ASN 205 HA 0.16 0.04 0.33 -0.75 4.76 4.53 3m13D1 ASN 205 HB2 0.11 0.09 0.04 -0.04 2.88 3.08 3m13D1 ASN 205 HB3 0.08 0.08 -0.03 -0.04 2.79 2.87 3m13D1 ASN 205 HD21 0.14 0.01 0.19 -0.04 7.03 7.33 3m13D1 ASN 205 HD22 0.14 -0.04 0.16 -0.04 7.74 7.96 3m13D1 SER 206 H 0.06 0.23 -0.40 -0.55 8.46 7.81 3m13D1 SER 206 HA 0.03 0.11 0.48 -0.75 4.49 4.35 3m13D1 SER 206 HB2 -0.02 0.20 0.27 -0.04 3.95 4.36 3m13D1 SER 206 HB3 -0.00 -0.12 0.09 -0.04 3.93 3.86 3m13D1 LYS 207 H 0.11 0.33 -0.41 -0.55 8.42 7.90 3m13D1 LYS 207 HA 0.05 0.21 0.89 -0.75 4.32 4.71 3m13D1 LYS 207 HB2 0.16 0.00 0.17 -0.04 1.87 2.16 3m13D1 LYS 207 HB3 0.12 0.01 0.05 -0.04 1.79 1.93 3m13D1 LYS 207 HG2 0.02 0.06 0.05 -0.04 1.46 1.55 3m13D1 LYS 207 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.32 3m13D1 LYS 207 HD2 -0.05 -0.12 0.04 -0.04 1.69 1.52 3m13D1 LYS 207 HD3 0.10 -0.02 0.03 -0.04 1.68 1.76 3m13D1 LYS 207 HE2 0.10 0.04 0.02 -0.04 2.99 3.11 3m13D1 LYS 207 HE3 0.04 0.05 0.03 -0.04 2.99 3.07 3m13D1 LEU 208 H 0.16 0.30 0.10 -0.55 8.37 8.38 3m13D1 LEU 208 HA 0.16 0.22 0.67 -0.75 4.35 4.64 3m13D1 LEU 208 HB2 0.23 0.01 0.00 -0.04 1.64 1.84 3m13D1 LEU 208 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.87 3m13D1 LEU 208 HG 0.17 0.08 -0.04 -0.04 1.64 1.81 3m13D1 LEU 208 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.89 3m13D1 LEU 208 HD23 0.20 -0.02 -0.02 -0.04 0.89 1.01 3m13D1 LEU 209 H 0.09 0.44 -0.02 -0.55 8.37 8.34 3m13D1 LEU 209 HA 0.03 0.08 0.49 -0.75 4.35 4.20 3m13D1 LEU 209 HB2 0.04 0.14 0.05 -0.04 1.64 1.82 3m13D1 LEU 209 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.61 3m13D1 LEU 209 HG 0.06 -0.00 0.08 -0.04 1.64 1.74 3m13D1 LEU 209 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 3m13D1 LEU 209 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3m13D1 SER 210 H 0.08 0.15 -0.39 -0.55 8.46 7.75 3m13D1 SER 210 HA 0.05 0.23 0.48 -0.75 4.49 4.50 3m13D1 SER 210 HB2 0.05 -0.00 0.06 -0.04 3.95 4.02 3m13D1 SER 210 HB3 0.05 0.05 0.09 -0.04 3.93 4.09 3m13D1 LYS 211 H 0.14 0.19 -0.22 -0.55 8.42 7.98 3m13D1 LYS 211 HA 0.14 0.07 0.47 -0.75 4.32 4.23 3m13D1 LYS 211 HB2 0.45 0.12 0.02 -0.04 1.87 2.41 3m13D1 LYS 211 HB3 0.30 -0.09 0.21 -0.04 1.79 2.16 3m13D1 LYS 211 HG2 0.14 -0.09 0.12 -0.04 1.46 1.59 3m13D1 LYS 211 HG3 0.17 0.05 0.09 -0.04 1.46 1.73 3m13D1 LYS 211 HD2 0.07 0.08 0.21 -0.04 1.69 2.01 3m13D1 LYS 211 HD3 0.10 -0.03 0.11 -0.04 1.68 1.82 3m13D1 LYS 211 HE2 0.07 -0.03 0.05 -0.04 2.99 3.04 3m13D1 LYS 211 HE3 0.05 0.06 0.09 -0.04 2.99 3.15 3m13D1 LEU 212 H 0.08 0.42 -0.83 -0.55 8.37 7.50 3m13D1 LEU 212 HA 0.06 0.16 0.79 -0.75 4.35 4.61 3m13D1 LEU 212 HB2 0.01 0.14 0.05 -0.04 1.64 1.79 3m13D1 LEU 212 HB3 0.19 -0.05 0.09 -0.04 1.64 1.84 3m13D1 LEU 212 HG -0.64 -0.01 -0.30 -0.04 1.64 0.65 3m13D1 LEU 212 HD13 -0.44 -0.03 -0.09 -0.04 0.93 0.33 3m13D1 LEU 212 HD23 -0.35 0.01 -0.04 -0.04 0.89 0.47 3m13D1 ASN 213 H 0.10 0.70 -0.04 -0.55 8.53 8.74 3m13D1 ASN 213 HA 0.07 0.03 0.32 -0.75 4.76 4.42 3m13D1 ASN 213 HB2 0.10 -0.03 -0.24 -0.04 2.88 2.67 3m13D1 ASN 213 HB3 0.16 0.21 -0.16 -0.04 2.79 2.96 3m13D1 ASN 213 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 3m13D1 ASN 213 HD22 0.08 0.02 0.01 -0.04 7.74 7.81 3m13D1 LEU 214 H 0.05 0.25 -0.03 -0.55 8.37 8.10 3m13D1 LEU 214 HA -0.04 0.16 0.77 -0.75 4.35 4.48 3m13D1 LEU 214 HB2 -0.00 0.01 -0.11 -0.04 1.64 1.49 3m13D1 LEU 214 HB3 -0.06 -0.04 -0.15 -0.04 1.64 1.36 3m13D1 LEU 214 HG -0.00 0.20 -0.40 -0.04 1.64 1.40 3m13D1 LEU 214 HD13 -0.17 -0.04 -0.08 -0.04 0.93 0.60 3m13D1 LEU 214 HD23 -0.41 0.02 -0.03 -0.04 0.89 0.42 3m13D1 ASP 215 H -0.02 0.27 0.00 -0.55 8.40 8.10 3m13D1 ASP 215 HA 0.01 0.12 0.71 -0.75 4.63 4.72 3m13D1 ASP 215 HB2 0.01 0.02 -0.07 -0.04 2.71 2.63 3m13D1 ASP 215 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 3m13D1 ILE 216 H 0.00 0.24 -0.10 -0.55 8.25 7.84 3m13D1 ILE 216 HA -0.00 0.33 0.81 -0.75 4.18 4.56 3m13D1 ILE 216 HB -0.00 -0.10 -0.07 -0.04 1.89 1.67 3m13D1 ILE 216 HG12 -0.02 0.19 -0.14 -0.04 1.49 1.47 3m13D1 ILE 216 HG13 -0.03 -0.18 -0.66 -0.04 1.21 0.30 3m13D1 ILE 216 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 3m13D1 ILE 216 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 3m13D1 PRO 217 HA 0.00 0.00 0.52 -0.51 4.44 4.46 3m13D1 PRO 217 HB2 0.01 -0.02 0.21 -0.04 2.28 2.45 3m13D1 PRO 217 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 3m13D1 PRO 217 HG2 0.01 0.12 0.19 -0.04 2.03 2.30 3m13D1 PRO 217 HG3 0.00 -0.02 0.06 -0.04 2.03 2.03 3m13D1 PRO 217 HD2 0.01 0.29 0.25 -0.04 3.68 4.18 3m13D1 PRO 217 HD3 0.00 0.23 0.13 -0.04 3.65 3.97 3m13D1 LEU 218 H 0.00 0.22 0.19 -0.55 8.37 8.24 3m13D1 LEU 218 HA 0.03 0.32 0.75 -0.75 4.35 4.69 3m13D1 LEU 218 HB2 0.02 0.01 0.16 -0.04 1.64 1.78 3m13D1 LEU 218 HB3 0.03 -0.15 -0.13 -0.04 1.64 1.34 3m13D1 LEU 218 HG 0.02 0.18 -0.43 -0.04 1.64 1.36 3m13D1 LEU 218 HD13 0.03 -0.03 -0.28 -0.04 0.93 0.61 3m13D1 LEU 218 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 3m13D1 GLN 219 H 0.06 0.52 0.15 -0.55 8.47 8.66 3m13D1 GLN 219 HA -0.09 0.24 0.93 -0.75 4.36 4.68 3m13D1 GLN 219 HB2 -0.05 0.01 0.03 -0.04 2.15 2.10 3m13D1 GLN 219 HB3 0.13 -0.06 0.14 -0.04 2.02 2.19 3m13D1 GLN 219 HG2 -0.52 -0.03 -0.02 -0.04 2.40 1.79 3m13D1 GLN 219 HG3 -1.03 0.03 -0.27 -0.04 2.39 1.07 3m13D1 GLN 219 HE21 -0.13 -0.00 0.03 -0.04 6.97 6.83 3m13D1 GLN 219 HE22 -0.12 -0.03 0.00 -0.04 7.69 7.50 3m13D1 PRO 220 HA 0.04 0.29 1.10 -0.51 4.44 5.36 3m13D1 PRO 220 HB2 -0.17 0.01 -0.01 -0.04 2.28 2.07 3m13D1 PRO 220 HB3 -0.12 -0.12 0.16 -0.04 2.02 1.90 3m13D1 PRO 220 HG2 -0.16 0.13 0.26 -0.04 2.03 2.22 3m13D1 PRO 220 HG3 -0.13 0.07 0.20 -0.04 2.03 2.13 3m13D1 PRO 220 HD2 -0.13 0.12 0.41 -0.04 3.68 4.03 3m13D1 PRO 220 HD3 -0.06 0.34 0.23 -0.04 3.65 4.12 3m13D1 TYR 221 H 0.14 0.54 0.39 -0.55 8.29 8.81 3m13D1 TYR 221 HA -0.17 0.32 0.97 -0.75 4.56 4.92 3m13D1 TYR 221 HB2 -0.20 -0.13 -0.06 -0.04 3.06 2.63 3m13D1 TYR 221 HB3 -0.31 -0.00 -0.21 -0.04 2.98 2.42 3m13D1 TYR 221 HD2 -0.15 0.07 -0.24 -0.04 7.15 6.80 3m13D1 TYR 221 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.72 3m13D1 ARG 222 H -0.15 0.56 0.16 -0.55 8.46 8.47 3m13D1 ARG 222 HA -0.12 0.18 0.69 -0.75 4.34 4.34 3m13D1 ARG 222 HB2 -0.13 -0.00 0.02 -0.04 1.90 1.75 3m13D1 ARG 222 HB3 -0.23 -0.12 0.26 -0.04 1.80 1.67 3m13D1 ARG 222 HG2 -0.13 -0.06 -0.34 -0.04 1.67 1.10 3m13D1 ARG 222 HG3 -0.06 0.06 -0.12 -0.04 1.67 1.51 3m13D1 ARG 222 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 3m13D1 ARG 222 HD3 -0.23 -0.10 0.03 -0.04 3.22 2.87 3m13D1 GLN 223 H -0.16 0.92 0.39 -0.55 8.47 9.08 3m13D1 GLN 223 HA -0.27 0.17 0.87 -0.75 4.36 4.38 3m13D1 GLN 223 HB2 -0.37 -0.10 -0.07 -0.04 2.15 1.57 3m13D1 GLN 223 HB3 -0.40 0.10 -0.02 -0.04 2.02 1.66 3m13D1 GLN 223 HG2 -0.64 -0.11 -0.45 -0.04 2.40 1.17 3m13D1 GLN 223 HG3 -2.49 -0.08 -0.14 -0.04 2.39 -0.36 3m13D1 GLN 223 HE21 -0.42 0.45 0.09 -0.04 6.97 7.05 3m13D1 GLN 223 HE22 -0.38 -0.09 0.08 -0.04 7.69 7.27 3m13D1 VAL 224 H -0.04 0.17 0.27 -0.55 8.24 8.09 3m13D1 VAL 224 HA 0.13 0.32 1.24 -0.75 4.13 5.06 3m13D1 VAL 224 HB 0.42 0.04 0.17 -0.04 2.12 2.70 3m13D1 VAL 224 HG13 -0.07 -0.03 -0.02 -0.04 0.97 0.80 3m13D1 VAL 224 HG23 0.07 -0.03 -0.03 -0.04 0.95 0.93 3m13D1 VAL 225 H 0.32 0.44 0.39 -0.55 8.24 8.84 3m13D1 VAL 225 HA 0.17 0.27 0.92 -0.75 4.13 4.73 3m13D1 VAL 225 HB 0.23 -0.12 0.11 -0.04 2.12 2.29 3m13D1 VAL 225 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 3m13D1 VAL 225 HG23 0.17 0.01 -0.27 -0.04 0.95 0.81 3m13D1 GLY 226 H 0.24 0.62 0.42 -0.55 8.43 9.16 3m13D1 GLY 226 HA2 -0.35 0.14 1.14 -0.51 4.01 4.42 3m13D1 GLY 226 HA3 -0.17 0.01 0.44 -0.51 4.01 3.78 3m13D1 PHE 227 H -0.16 0.71 0.40 -0.55 8.34 8.74 3m13D1 PHE 227 HA -0.09 0.34 1.14 -0.75 4.62 5.26 3m13D1 PHE 227 HB2 -0.19 -0.13 0.13 -0.04 3.15 2.92 3m13D1 PHE 227 HB3 -0.07 0.15 -0.06 -0.04 3.06 3.04 3m13D1 PHE 227 HD2 -0.13 -0.06 -0.29 -0.04 7.28 6.76 3m13D1 PHE 227 HE2 -0.06 -0.05 -0.18 -0.04 7.38 7.05 3m13D1 PHE 227 HZ -0.06 -0.12 -0.13 -0.04 7.32 6.97 3m13D1 PHE 228 H 0.23 0.72 0.27 -0.55 8.34 9.01 3m13D1 PHE 228 HA 0.03 0.20 0.85 -0.75 4.62 4.95 3m13D1 PHE 228 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 3m13D1 PHE 228 HB3 -0.02 0.08 -0.04 -0.04 3.06 3.04 3m13D1 PHE 228 HD2 0.03 0.22 -0.17 -0.04 7.28 7.32 3m13D1 PHE 228 HE2 0.09 -0.02 -0.03 -0.04 7.38 7.37 3m13D1 PHE 228 HZ 0.15 -0.07 -0.00 -0.04 7.32 7.36 3m13D1 GLU 229 H 0.11 0.61 0.16 -0.55 8.60 8.93 3m13D1 GLU 229 HA 0.06 0.02 0.50 -0.75 4.29 4.11 3m13D1 GLU 229 HB2 0.05 0.10 0.14 -0.04 2.09 2.34 3m13D1 GLU 229 HB3 0.05 -0.14 0.08 -0.04 1.99 1.94 3m13D1 GLU 229 HG2 0.03 -0.03 0.00 -0.04 2.34 2.30 3m13D1 GLU 229 HG3 0.04 -0.00 0.01 -0.04 2.34 2.34 3m13D1 SER 230 H 0.04 0.19 0.19 -0.55 8.46 8.33 3m13D1 SER 230 HA -0.04 0.29 0.85 -0.75 4.49 4.83 3m13D1 SER 230 HB2 0.04 -0.12 -0.05 -0.04 3.95 3.77 3m13D1 SER 230 HB3 0.08 0.02 -0.22 -0.04 3.93 3.76 3m13D1 ASP 231 H 0.18 0.63 0.16 -0.55 8.40 8.82 3m13D1 ASP 231 HA 0.07 0.07 0.61 -0.75 4.63 4.62 3m13D1 ASP 231 HB2 0.11 0.13 0.17 -0.04 2.71 3.08 3m13D1 ASP 231 HB3 0.18 -0.01 0.17 -0.04 2.70 2.99 3m13D1 GLU 232 H 0.05 0.32 0.25 -0.55 8.60 8.67 3m13D1 GLU 232 HA 0.05 -0.02 0.38 -0.75 4.29 3.95 3m13D1 GLU 232 HB2 0.03 0.04 0.12 -0.04 2.09 2.23 3m13D1 GLU 232 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 3m13D1 GLU 232 HG2 0.04 0.17 0.13 -0.04 2.34 2.65 3m13D1 GLU 232 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 3m13D1 SER 233 H 0.00 0.09 -0.22 -0.55 8.46 7.78 3m13D1 SER 233 HA -0.01 0.08 0.34 -0.75 4.49 4.15 3m13D1 SER 233 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 3m13D1 SER 233 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 3m13D1 LYS 234 H -0.10 0.21 -0.63 -0.55 8.42 7.35 3m13D1 LYS 234 HA -0.14 0.34 1.06 -0.75 4.32 4.83 3m13D1 LYS 234 HB2 -0.54 -0.04 -0.00 -0.04 1.87 1.24 3m13D1 LYS 234 HB3 -0.87 0.14 -0.18 -0.04 1.79 0.84 3m13D1 LYS 234 HG2 -0.17 0.06 -0.32 -0.04 1.46 0.98 3m13D1 LYS 234 HG3 -0.12 -0.05 -0.40 -0.04 1.46 0.84 3m13D1 LYS 234 HD2 -0.06 -0.08 -0.11 -0.04 1.69 1.39 3m13D1 LYS 234 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 3m13D1 LYS 234 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 3m13D1 LYS 234 HE3 -0.08 -0.01 -0.20 -0.04 2.99 2.65 3m13D1 TYR 235 H -0.16 0.34 0.13 -0.55 8.29 8.04 3m13D1 TYR 235 HA -0.65 0.34 0.75 -0.75 4.56 4.25 3m13D1 TYR 235 HB2 -0.21 -0.11 -0.11 -0.04 3.06 2.60 3m13D1 TYR 235 HB3 -0.45 -0.02 0.08 -0.04 2.98 2.55 3m13D1 TYR 235 HD2 -1.06 0.02 -0.10 -0.04 7.15 5.97 3m13D1 TYR 235 HE2 -0.22 0.03 -0.22 -0.04 6.85 6.39 3m13D1 SER 236 H 0.01 0.26 -0.15 -0.55 8.46 8.04 3m13D1 SER 236 HA 0.02 0.07 0.53 -0.75 4.49 4.35 3m13D1 SER 236 HB2 0.03 0.27 0.17 -0.04 3.95 4.38 3m13D1 SER 236 HB3 0.05 -0.18 -0.03 -0.04 3.93 3.74 3m13D1 ASN 237 H -0.09 0.61 0.23 -0.55 8.53 8.73 3m13D1 ASN 237 HA 0.06 0.34 0.44 -0.75 4.76 4.84 3m13D1 ASN 237 HB2 -0.37 0.05 -0.01 -0.04 2.88 2.51 3m13D1 ASN 237 HB3 0.03 -0.12 0.14 -0.04 2.79 2.80 3m13D1 ASN 237 HD21 0.23 0.01 -0.12 -0.04 7.03 7.11 3m13D1 ASN 237 HD22 0.31 -0.10 -0.07 -0.04 7.74 7.85 3m13D1 ASP 238 H 0.07 -0.02 -0.22 -0.55 8.40 7.68 3m13D1 ASP 238 HA 0.09 0.10 0.29 -0.75 4.63 4.35 3m13D1 ASP 238 HB2 0.06 -0.02 0.00 -0.04 2.71 2.71 3m13D1 ASP 238 HB3 0.06 0.06 0.04 -0.04 2.70 2.82 3m13D1 ILE 239 H 0.08 0.13 -0.40 -0.55 8.25 7.51 3m13D1 ILE 239 HA 0.06 0.13 0.71 -0.75 4.18 4.33 3m13D1 ILE 239 HB 0.04 -0.13 -0.03 -0.04 1.89 1.73 3m13D1 ILE 239 HG12 0.02 0.00 0.07 -0.04 1.49 1.54 3m13D1 ILE 239 HG13 0.04 0.09 0.12 -0.04 1.21 1.42 3m13D1 ILE 239 HG23 0.07 0.01 -0.23 -0.04 0.93 0.73 3m13D1 ILE 239 HD13 0.02 -0.01 0.06 -0.04 0.88 0.92 3m13D1 ASP 240 H 0.12 0.42 -0.43 -0.55 8.40 7.96 3m13D1 ASP 240 HA 0.15 0.10 0.27 -0.75 4.63 4.39 3m13D1 ASP 240 HB2 0.12 0.17 -0.15 -0.04 2.71 2.82 3m13D1 ASP 240 HB3 0.20 -0.04 0.17 -0.04 2.70 2.98 3m13D1 PHE 241 H 0.26 0.14 -0.46 -0.55 8.34 7.72 3m13D1 PHE 241 HA 0.06 0.11 0.55 -0.75 4.62 4.59 3m13D1 PHE 241 HB2 0.01 0.15 -0.05 -0.04 3.15 3.23 3m13D1 PHE 241 HB3 0.03 -0.11 -0.34 -0.04 3.06 2.61 3m13D1 PHE 241 HD2 0.05 0.07 -0.12 -0.04 7.28 7.23 3m13D1 PHE 241 HE2 0.16 -0.06 -0.24 -0.04 7.38 7.20 3m13D1 PHE 241 HZ -0.07 -0.09 -0.18 -0.04 7.32 6.95 3m13D1 PRO 242 HA -0.03 0.21 0.40 -0.51 4.44 4.50 3m13D1 PRO 242 HB2 -0.19 0.06 -0.09 -0.04 2.28 2.02 3m13D1 PRO 242 HB3 -0.16 0.04 -0.05 -0.04 2.02 1.81 3m13D1 PRO 242 HG2 -0.96 -0.06 -0.11 -0.04 2.03 0.86 3m13D1 PRO 242 HG3 -1.85 -0.04 -0.03 -0.04 2.03 0.06 3m13D1 PRO 242 HD2 -2.48 0.01 0.10 -0.04 3.68 1.27 3m13D1 PRO 242 HD3 -1.33 0.27 0.22 -0.04 3.65 2.77 3m13D1 GLY 243 H -0.01 0.33 0.13 -0.55 8.43 8.34 3m13D1 GLY 243 HA2 -0.15 0.14 0.84 -0.51 4.01 4.33 3m13D1 GLY 243 HA3 -0.13 -0.06 0.40 -0.51 4.01 3.71 3m13D1 PHE 244 H -0.66 0.54 0.32 -0.55 8.34 7.99 3m13D1 PHE 244 HA -0.20 0.13 0.86 -0.75 4.62 4.66 3m13D1 PHE 244 HB2 -0.29 0.01 0.02 -0.04 3.15 2.84 3m13D1 PHE 244 HB3 -0.31 0.12 -0.41 -0.04 3.06 2.43 3m13D1 PHE 244 HD2 -0.17 0.15 -0.36 -0.04 7.28 6.85 3m13D1 PHE 244 HE2 -0.06 0.01 -0.28 -0.04 7.38 7.02 3m13D1 PHE 244 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 3m13D1 MET 245 H 0.00 0.70 0.29 -0.55 8.47 8.91 3m13D1 MET 245 HA -0.06 0.24 0.68 -0.75 4.52 4.63 3m13D1 MET 245 HB2 -0.11 0.01 0.03 -0.04 2.15 2.04 3m13D1 MET 245 HB3 0.11 -0.07 0.11 -0.04 2.03 2.14 3m13D1 MET 245 HG2 -0.26 -0.02 -0.11 -0.04 2.63 2.19 3m13D1 MET 245 HG3 -0.15 0.07 0.08 -0.04 2.56 2.52 3m13D1 MET 245 HE3 -0.72 0.01 -0.08 -0.04 2.10 1.26 3m13D1 VAL 246 H -0.02 0.62 0.38 -0.55 8.24 8.68 3m13D1 VAL 246 HA 0.01 0.15 1.07 -0.75 4.13 4.59 3m13D1 VAL 246 HB -0.73 0.13 -0.02 -0.04 2.12 1.46 3m13D1 VAL 246 HG13 -0.94 -0.07 -0.22 -0.04 0.97 -0.30 3m13D1 VAL 246 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 3m13D1 GLU 247 H 0.18 0.74 0.46 -0.55 8.60 9.43 3m13D1 GLU 247 HA 0.14 0.23 1.07 -0.75 4.29 4.97 3m13D1 GLU 247 HB2 0.17 -0.08 0.03 -0.04 2.09 2.16 3m13D1 GLU 247 HB3 0.20 -0.08 0.25 -0.04 1.99 2.31 3m13D1 GLU 247 HG2 0.09 -0.03 0.04 -0.04 2.34 2.40 3m13D1 GLU 247 HG3 0.12 0.30 -0.04 -0.04 2.34 2.68 3m13D1 VAL 248 H 0.23 0.73 0.37 -0.55 8.24 9.01 3m13D1 VAL 248 HA 0.29 0.16 0.72 -0.75 4.13 4.54 3m13D1 VAL 248 HB 0.21 0.01 0.18 -0.04 2.12 2.48 3m13D1 VAL 248 HG13 -0.33 -0.00 -0.12 -0.04 0.97 0.47 3m13D1 VAL 248 HG23 0.31 -0.02 -0.08 -0.04 0.95 1.12 3m13D1 PRO 249 HA 0.13 0.11 0.46 -0.51 4.44 4.63 3m13D1 PRO 249 HB2 0.15 -0.07 0.17 -0.04 2.28 2.49 3m13D1 PRO 249 HB3 0.11 0.06 0.08 -0.04 2.02 2.23 3m13D1 PRO 249 HG2 0.18 0.05 0.10 -0.04 2.03 2.32 3m13D1 PRO 249 HG3 0.16 0.06 0.09 -0.04 2.03 2.29 3m13D1 PRO 249 HD2 0.33 0.11 0.22 -0.04 3.68 4.29 3m13D1 PRO 249 HD3 0.36 0.12 0.19 -0.04 3.65 4.28 3m13D1 ASN 250 H 0.18 0.10 -0.03 -0.55 8.53 8.23 3m13D1 ASN 250 HA 0.13 0.04 0.46 -0.75 4.76 4.63 3m13D1 ASN 250 HB2 0.17 -0.01 0.06 -0.04 2.88 3.07 3m13D1 ASN 250 HB3 0.31 0.01 -0.15 -0.04 2.79 2.92 3m13D1 ASN 250 HD21 -0.08 -0.02 -0.00 -0.04 7.03 6.88 3m13D1 ASN 250 HD22 0.11 0.01 -0.04 -0.04 7.74 7.78 3m13D1 GLY 251 H 0.20 0.54 -0.56 -0.55 8.43 8.07 3m13D1 GLY 251 HA2 0.12 0.05 0.36 -0.51 4.01 4.03 3m13D1 GLY 251 HA3 0.23 0.08 0.77 -0.51 4.01 4.58 3m13D1 ILE 252 H 0.07 0.10 0.21 -0.55 8.25 8.08 3m13D1 ILE 252 HA 0.07 0.46 0.98 -0.75 4.18 4.93 3m13D1 ILE 252 HB -0.02 -0.06 0.13 -0.04 1.89 1.90 3m13D1 ILE 252 HG12 -0.09 0.07 -0.11 -0.04 1.49 1.31 3m13D1 ILE 252 HG13 -0.02 -0.10 -0.16 -0.04 1.21 0.90 3m13D1 ILE 252 HG23 -0.29 0.01 -0.09 -0.04 0.93 0.51 3m13D1 ILE 252 HD13 -0.31 -0.01 -0.04 -0.04 0.88 0.49 3m13D1 TYR 253 H 0.11 0.56 0.42 -0.55 8.29 8.83 3m13D1 TYR 253 HA -0.06 0.15 1.08 -0.75 4.56 4.97 3m13D1 TYR 253 HB2 -0.55 -0.03 0.12 -0.04 3.06 2.56 3m13D1 TYR 253 HB3 -0.66 0.10 0.10 -0.04 2.98 2.48 3m13D1 TYR 253 HD2 -0.16 0.05 -0.15 -0.04 7.15 6.85 3m13D1 TYR 253 HE2 -0.10 -0.00 -0.20 -0.04 6.85 6.50 3m13D1 TYR 254 H -0.59 0.55 0.38 -0.55 8.29 8.08 3m13D1 TYR 254 HA -0.41 0.24 0.75 -0.75 4.56 4.38 3m13D1 TYR 254 HB2 -0.44 0.07 0.24 -0.04 3.06 2.89 3m13D1 TYR 254 HB3 -0.29 -0.04 0.08 -0.04 2.98 2.69 3m13D1 TYR 254 HD2 -0.18 -0.00 -0.23 -0.04 7.15 6.69 3m13D1 TYR 254 HE2 0.20 0.04 -0.22 -0.04 6.85 6.83 3m13D1 GLY 255 H -1.10 0.50 0.38 -0.55 8.43 7.67 3m13D1 GLY 255 HA2 -0.55 0.16 0.85 -0.51 4.01 3.96 3m13D1 GLY 255 HA3 -1.44 0.06 0.25 -0.51 4.01 2.37 3m13D1 PHE 256 H -0.03 0.54 0.36 -0.55 8.34 8.67 3m13D1 PHE 256 HA -0.06 0.14 0.96 -0.75 4.62 4.91 3m13D1 PHE 256 HB2 -0.05 -0.09 0.10 -0.04 3.15 3.06 3m13D1 PHE 256 HB3 0.07 0.09 -0.01 -0.04 3.06 3.17 3m13D1 PHE 256 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.10 3m13D1 PHE 256 HE2 0.00 -0.04 -0.31 -0.04 7.38 6.99 3m13D1 PHE 256 HZ -0.09 -0.13 -0.14 -0.04 7.32 6.91 3m13D1 PRO 257 HA 0.24 0.14 0.50 -0.51 4.44 4.81 3m13D1 PRO 257 HB2 -0.17 -0.15 -0.19 -0.04 2.28 1.72 3m13D1 PRO 257 HB3 0.25 0.25 -0.28 -0.04 2.02 2.20 3m13D1 PRO 257 HG2 -0.58 -0.13 -0.10 -0.04 2.03 1.17 3m13D1 PRO 257 HG3 -0.00 0.22 -0.12 -0.04 2.03 2.09 3m13D1 PRO 257 HD2 0.14 -0.05 0.11 -0.04 3.68 3.83 3m13D1 PRO 257 HD3 0.07 0.20 -0.22 -0.04 3.65 3.66 3m13D1 SER 258 H -0.01 0.63 0.17 -0.55 8.46 8.70 3m13D1 SER 258 HA -0.03 0.39 0.32 -0.75 4.49 4.41 3m13D1 SER 258 HB2 0.03 0.04 -0.24 -0.04 3.95 3.74 3m13D1 SER 258 HB3 0.02 -0.01 -0.15 -0.04 3.93 3.74 3m13D1 PHE 259 H 0.13 0.31 0.14 -0.55 8.34 8.36 3m13D1 PHE 259 HA 0.08 0.09 0.84 -0.75 4.62 4.87 3m13D1 PHE 259 HB2 0.05 0.03 0.08 -0.04 3.15 3.26 3m13D1 PHE 259 HB3 0.04 0.02 -0.04 -0.04 3.06 3.03 3m13D1 PHE 259 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.28 3m13D1 PHE 259 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 3m13D1 PHE 259 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 3m13D1 GLY 260 H 0.16 0.16 0.11 -0.55 8.43 8.31 3m13D1 GLY 260 HA2 0.07 0.05 0.30 -0.51 4.01 3.93 3m13D1 GLY 260 HA3 0.08 0.10 0.33 -0.51 4.01 4.01 3m13D1 GLY 261 H 0.07 -0.00 -0.44 -0.55 8.43 7.51 3m13D1 GLY 261 HA2 0.05 -0.06 0.22 -0.51 4.01 3.71 3m13D1 GLY 261 HA3 0.04 0.12 0.40 -0.51 4.01 4.06 3m13D1 CYS 262 H 0.08 0.09 -0.26 -0.55 8.50 7.87 3m13D1 CYS 262 HA 0.07 0.22 0.64 -0.75 4.58 4.76 3m13D1 CYS 262 HB2 0.12 0.06 0.03 -0.04 2.97 3.15 3m13D1 CYS 262 HB3 0.13 -0.02 0.07 -0.04 2.97 3.10 3m13D1 GLY 263 H 0.07 -0.14 -0.14 -0.55 8.43 7.66 3m13D1 GLY 263 HA2 0.07 -0.00 0.32 -0.51 4.01 3.88 3m13D1 GLY 263 HA3 0.10 0.24 0.53 -0.51 4.01 4.38 3m13D1 LEU 264 H 0.06 0.30 0.18 -0.55 8.37 8.37 3m13D1 LEU 264 HA 0.06 0.23 0.50 -0.75 4.35 4.39 3m13D1 LEU 264 HB2 -0.07 -0.10 0.09 -0.04 1.64 1.52 3m13D1 LEU 264 HB3 -0.02 0.01 0.15 -0.04 1.64 1.75 3m13D1 LEU 264 HG 0.18 0.26 0.14 -0.04 1.64 2.17 3m13D1 LEU 264 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3m13D1 LEU 264 HD23 0.11 -0.03 -0.21 -0.04 0.89 0.71 3m13D1 ARG 265 H 0.10 0.29 0.27 -0.55 8.46 8.57 3m13D1 ARG 265 HA -0.04 0.37 1.09 -0.75 4.34 5.01 3m13D1 ARG 265 HB2 0.20 -0.09 0.07 -0.04 1.90 2.03 3m13D1 ARG 265 HB3 -0.22 -0.03 0.01 -0.04 1.80 1.52 3m13D1 ARG 265 HG2 -1.52 -0.00 -0.10 -0.04 1.67 0.00 3m13D1 ARG 265 HG3 -0.35 0.08 -0.10 -0.04 1.67 1.26 3m13D1 ARG 265 HD2 -0.54 -0.06 -0.02 -0.04 3.22 2.56 3m13D1 ARG 265 HD3 -0.62 0.02 -0.00 -0.04 3.22 2.57 3m13D1 LEU 266 H 0.14 0.48 0.38 -0.55 8.37 8.82 3m13D1 LEU 266 HA -0.15 0.25 1.01 -0.75 4.35 4.70 3m13D1 LEU 266 HB2 0.16 0.06 -0.22 -0.04 1.64 1.60 3m13D1 LEU 266 HB3 0.27 -0.05 0.01 -0.04 1.64 1.83 3m13D1 LEU 266 HG 0.03 0.03 -0.09 -0.04 1.64 1.56 3m13D1 LEU 266 HD13 -0.18 0.03 -0.08 -0.04 0.93 0.66 3m13D1 LEU 266 HD23 0.08 -0.04 -0.05 -0.04 0.89 0.84 3m13D1 GLY 267 H -0.68 0.73 0.47 -0.55 8.43 8.41 3m13D1 GLY 267 HA2 -0.03 0.19 1.01 -0.51 4.01 4.67 3m13D1 GLY 267 HA3 -0.52 0.04 0.39 -0.51 4.01 3.41 3m13D1 TYR 268 H 0.09 0.28 0.23 -0.55 8.29 8.33 3m13D1 TYR 268 HA -0.57 0.14 1.09 -0.75 4.56 4.47 3m13D1 TYR 268 HB2 -0.16 0.01 0.01 -0.04 3.06 2.89 3m13D1 TYR 268 HB3 -0.06 0.03 0.25 -0.04 2.98 3.16 3m13D1 TYR 268 HD2 -0.43 0.13 0.08 -0.04 7.15 6.89 3m13D1 TYR 268 HE2 -0.15 -0.05 -0.07 -0.04 6.85 6.54 3m13D1 HIS 269 H 0.05 0.61 0.28 -0.55 8.41 8.80 3m13D1 HIS 269 HA 0.19 0.09 0.34 -0.75 4.63 4.51 3m13D1 HIS 269 HB2 0.27 -0.05 -0.11 -0.04 3.26 3.34 3m13D1 HIS 269 HB3 -0.06 -0.02 0.00 -0.04 3.20 3.08 3m13D1 HIS 269 HD2 -0.21 -0.05 -0.14 -0.04 6.97 6.53 3m13D1 HIS 269 HE1 -0.50 0.08 0.01 -0.04 7.75 7.29 3m13D1 THR 270 H -0.44 0.15 0.10 -0.55 8.28 7.54 3m13D1 THR 270 HA -0.31 0.14 0.39 -0.75 4.39 3.85 3m13D1 THR 270 HB -0.14 0.09 0.14 -0.04 4.32 4.37 3m13D1 THR 270 HG23 -0.07 0.01 0.07 -0.04 1.22 1.19 3m13D1 PHE 271 H -0.95 0.10 -0.19 -0.55 8.34 6.75 3m13D1 PHE 271 HA -0.30 0.18 0.91 -0.75 4.62 4.65 3m13D1 PHE 271 HB2 -0.22 0.05 -0.03 -0.04 3.15 2.91 3m13D1 PHE 271 HB3 -0.64 -0.05 0.05 -0.04 3.06 2.38 3m13D1 PHE 271 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.21 3m13D1 PHE 271 HE2 -0.04 -0.03 -0.08 -0.04 7.38 7.19 3m13D1 PHE 271 HZ -0.09 -0.04 -0.08 -0.04 7.32 7.07 3m13D1 GLY 272 H -0.65 0.32 0.17 -0.55 8.43 7.73 3m13D1 GLY 272 HA2 -1.20 0.02 0.01 -0.51 4.01 2.34 3m13D1 GLY 272 HA3 -0.56 0.15 0.46 -0.51 4.01 3.55 3m13D1 GLN 273 H -0.50 0.24 0.20 -0.55 8.47 7.87 3m13D1 GLN 273 HA -0.23 0.05 0.52 -0.75 4.36 3.95 3m13D1 GLN 273 HB2 -0.31 -0.05 0.15 -0.04 2.15 1.90 3m13D1 GLN 273 HB3 -0.21 0.14 0.06 -0.04 2.02 1.97 3m13D1 GLN 273 HG2 -0.74 0.02 0.06 -0.04 2.40 1.69 3m13D1 GLN 273 HG3 -0.24 0.01 0.03 -0.04 2.39 2.15 3m13D1 GLN 273 HE21 -0.23 -0.02 -0.01 -0.04 6.97 6.67 3m13D1 GLN 273 HE22 -0.23 -0.00 -0.00 -0.04 7.69 7.42 3m13D1 LYS 274 H -0.17 0.13 0.26 -0.55 8.42 8.08 3m13D1 LYS 274 HA -0.51 0.24 0.76 -0.75 4.32 4.06 3m13D1 LYS 274 HB2 -0.16 -0.06 0.20 -0.04 1.87 1.81 3m13D1 LYS 274 HB3 -0.22 0.04 0.04 -0.04 1.79 1.61 3m13D1 LYS 274 HG2 -0.61 0.06 0.08 -0.04 1.46 0.95 3m13D1 LYS 274 HG3 -0.38 -0.01 0.13 -0.04 1.46 1.16 3m13D1 LYS 274 HD2 -0.07 -0.02 0.07 -0.04 1.69 1.63 3m13D1 LYS 274 HD3 -0.12 -0.01 0.05 -0.04 1.68 1.56 3m13D1 LYS 274 HE2 -0.15 0.01 0.02 -0.04 2.99 2.82 3m13D1 LYS 274 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 3m13D1 ILE 275 H -0.25 0.61 0.28 -0.55 8.25 8.34 3m13D1 ILE 275 HA -0.11 0.15 0.76 -0.75 4.18 4.23 3m13D1 ILE 275 HB -0.10 -0.03 -0.03 -0.04 1.89 1.69 3m13D1 ILE 275 HG12 -0.12 -0.03 -0.30 -0.04 1.49 1.00 3m13D1 ILE 275 HG13 -0.16 0.09 -0.33 -0.04 1.21 0.77 3m13D1 ILE 275 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.57 3m13D1 ILE 275 HD13 -0.17 -0.01 -0.59 -0.04 0.88 0.07 3m13D1 ASP 276 H -0.09 0.17 0.13 -0.55 8.40 8.06 3m13D1 ASP 276 HA -0.14 0.24 0.77 -0.75 4.63 4.75 3m13D1 ASP 276 HB2 -0.06 0.11 0.04 -0.04 2.71 2.76 3m13D1 ASP 276 HB3 -0.05 -0.05 0.12 -0.04 2.70 2.68 3m13D1 PRO 277 HA -0.32 0.11 0.31 -0.51 4.44 4.03 3m13D1 PRO 277 HB2 -2.02 0.03 -0.04 -0.04 2.28 0.22 3m13D1 PRO 277 HB3 -0.85 -0.01 0.00 -0.04 2.02 1.12 3m13D1 PRO 277 HG2 -1.05 0.04 -0.07 -0.04 2.03 0.91 3m13D1 PRO 277 HG3 -0.90 0.08 -0.28 -0.04 2.03 0.89 3m13D1 PRO 277 HD2 -0.23 0.11 0.18 -0.04 3.68 3.70 3m13D1 PRO 277 HD3 -0.29 0.25 0.19 -0.04 3.65 3.76 3m13D1 ASP 278 H -0.11 0.09 -0.35 -0.55 8.40 7.48 3m13D1 ASP 278 HA 0.24 0.17 0.71 -0.75 4.63 5.00 3m13D1 ASP 278 HB2 0.07 -0.01 -0.01 -0.04 2.71 2.72 3m13D1 ASP 278 HB3 0.14 0.05 0.08 -0.04 2.70 2.93 3m13D1 THR 279 H -0.03 0.32 -0.17 -0.55 8.28 7.84 3m13D1 THR 279 HA 0.03 0.32 1.09 -0.75 4.39 5.08 3m13D1 THR 279 HB 0.01 0.01 0.11 -0.04 4.32 4.41 3m13D1 THR 279 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 3m13D1 ILE 280 H -0.04 0.06 -0.02 -0.55 8.25 7.71 3m13D1 ILE 280 HA -0.01 -0.04 0.41 -0.75 4.18 3.79 3m13D1 ILE 280 HB -0.08 -0.01 -0.04 -0.04 1.89 1.71 3m13D1 ILE 280 HG12 0.01 -0.03 -0.57 -0.04 1.49 0.86 3m13D1 ILE 280 HG13 -0.01 -0.02 -0.13 -0.04 1.21 1.00 3m13D1 ILE 280 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 3m13D1 ILE 280 HD13 -0.05 -0.00 -0.21 -0.04 0.88 0.58 3m13D1 ASN 281 H 0.06 0.11 0.15 -0.55 8.53 8.30 3m13D1 ASN 281 HA 0.04 0.14 0.87 -0.75 4.76 5.05 3m13D1 ASN 281 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 3m13D1 ASN 281 HB3 0.13 -0.03 0.20 -0.04 2.79 3.05 3m13D1 ASN 281 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 3m13D1 ASN 281 HD22 -0.04 0.04 0.03 -0.04 7.74 7.74 3m13D1 ARG 282 H 0.04 0.27 0.05 -0.55 8.46 8.26 3m13D1 ARG 282 HA 0.06 0.12 0.37 -0.75 4.34 4.14 3m13D1 ARG 282 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 3m13D1 ARG 282 HB3 0.04 -0.01 0.20 -0.04 1.80 1.99 3m13D1 ARG 282 HG2 0.05 0.01 -0.13 -0.04 1.67 1.55 3m13D1 ARG 282 HG3 0.03 0.07 -0.14 -0.04 1.67 1.59 3m13D1 ARG 282 HD2 -0.02 -0.07 0.07 -0.04 3.22 3.16 3m13D1 ARG 282 HD3 0.01 0.16 0.17 -0.04 3.22 3.52 3m13D1 GLU 283 H 0.05 0.06 -0.50 -0.55 8.60 7.67 3m13D1 GLU 283 HA 0.07 0.17 0.87 -0.75 4.29 4.65 3m13D1 GLU 283 HB2 0.03 0.00 0.00 -0.04 2.09 2.08 3m13D1 GLU 283 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3m13D1 GLU 283 HG2 0.06 0.12 -0.13 -0.04 2.34 2.35 3m13D1 GLU 283 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 3m13D1 PHE 284 H 0.20 0.19 0.08 -0.55 8.34 8.25 3m13D1 PHE 284 HA 0.06 0.07 0.51 -0.75 4.62 4.51 3m13D1 PHE 284 HB2 0.02 0.02 -0.16 -0.04 3.15 2.99 3m13D1 PHE 284 HB3 -0.01 0.03 0.06 -0.04 3.06 3.10 3m13D1 PHE 284 HD2 0.03 0.05 -0.21 -0.04 7.28 7.11 3m13D1 PHE 284 HE2 0.06 0.00 -0.21 -0.04 7.38 7.19 3m13D1 PHE 284 HZ 0.10 0.08 -0.18 -0.04 7.32 7.27 3m13D1 GLY 285 H -0.46 0.10 0.16 -0.55 8.43 7.69 3m13D1 GLY 285 HA2 -0.16 -0.02 0.31 -0.51 4.01 3.62 3m13D1 GLY 285 HA3 0.09 0.25 0.62 -0.51 4.01 4.46 3m13D1 VAL 286 H -0.03 0.20 -0.39 -0.55 8.24 7.46 3m13D1 VAL 286 HA -0.09 0.12 0.47 -0.75 4.13 3.88 3m13D1 VAL 286 HB -0.22 0.01 0.05 -0.04 2.12 1.92 3m13D1 VAL 286 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3m13D1 VAL 286 HG23 -0.19 0.03 -0.00 -0.04 0.95 0.75 3m13D1 TYR 287 H 0.14 0.01 -0.06 -0.55 8.29 7.84 3m13D1 TYR 287 HA -0.01 0.34 1.02 -0.75 4.56 5.16 3m13D1 TYR 287 HB2 -0.02 -0.13 0.08 -0.04 3.06 2.96 3m13D1 TYR 287 HB3 0.03 0.00 0.12 -0.04 2.98 3.09 3m13D1 TYR 287 HD2 -0.02 -0.03 0.06 -0.04 7.15 7.12 3m13D1 TYR 287 HE2 -0.02 0.06 0.03 -0.04 6.85 6.88 3m13D1 PRO 288 HA 0.04 0.18 0.50 -0.51 4.44 4.65 3m13D1 PRO 288 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 3m13D1 PRO 288 HB3 0.03 0.11 0.10 -0.04 2.02 2.22 3m13D1 PRO 288 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 3m13D1 PRO 288 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 3m13D1 PRO 288 HD2 0.13 0.07 0.25 -0.04 3.68 4.09 3m13D1 PRO 288 HD3 0.03 0.28 0.16 -0.04 3.65 4.08 3m13D1 GLU 289 H 0.13 0.16 -0.25 -0.55 8.60 8.09 3m13D1 GLU 289 HA 0.06 0.07 0.39 -0.75 4.29 4.06 3m13D1 GLU 289 HB2 0.17 0.00 -0.06 -0.04 2.09 2.16 3m13D1 GLU 289 HB3 0.17 0.04 -0.01 -0.04 1.99 2.15 3m13D1 GLU 289 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.33 3m13D1 GLU 289 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3m13D1 ASP 290 H 0.03 0.36 -0.52 -0.55 8.40 7.72 3m13D1 ASP 290 HA -0.05 0.07 0.27 -0.75 4.63 4.17 3m13D1 ASP 290 HB2 -0.33 0.18 0.17 -0.04 2.71 2.69 3m13D1 ASP 290 HB3 -1.16 0.01 0.03 -0.04 2.70 1.54 3m13D1 GLU 291 H 0.04 0.20 -0.14 -0.55 8.60 8.16 3m13D1 GLU 291 HA 0.37 0.16 0.69 -0.75 4.29 4.76 3m13D1 GLU 291 HB2 0.29 -0.01 0.03 -0.04 2.09 2.37 3m13D1 GLU 291 HB3 0.16 0.08 0.09 -0.04 1.99 2.27 3m13D1 GLU 291 HG2 0.24 -0.03 -0.09 -0.04 2.34 2.43 3m13D1 GLU 291 HG3 0.40 0.00 0.05 -0.04 2.34 2.75 3m13D1 SER 292 H 0.09 0.45 0.03 -0.55 8.46 8.48 3m13D1 SER 292 HA 0.08 0.06 0.25 -0.75 4.49 4.13 3m13D1 SER 292 HB2 0.04 0.00 0.02 -0.04 3.95 3.98 3m13D1 SER 292 HB3 0.06 0.10 0.11 -0.04 3.93 4.15 3m13D1 ASN 293 H 0.10 0.40 -0.19 -0.55 8.53 8.29 3m13D1 ASN 293 HA 0.02 0.04 0.40 -0.75 4.76 4.46 3m13D1 ASN 293 HB2 0.16 0.21 0.06 -0.04 2.88 3.27 3m13D1 ASN 293 HB3 -0.14 -0.03 -0.04 -0.04 2.79 2.55 3m13D1 ASN 293 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.94 3m13D1 ASN 293 HD22 -0.08 -0.01 0.03 -0.04 7.74 7.64 3m13D1 LEU 294 H 0.20 0.20 -0.49 -0.55 8.37 7.73 3m13D1 LEU 294 HA 0.24 0.05 0.45 -0.75 4.35 4.34 3m13D1 LEU 294 HB2 0.45 0.08 0.17 -0.04 1.64 2.30 3m13D1 LEU 294 HB3 0.32 0.00 0.01 -0.04 1.64 1.94 3m13D1 LEU 294 HG 0.32 0.11 0.08 -0.04 1.64 2.11 3m13D1 LEU 294 HD13 0.55 -0.03 0.09 -0.04 0.93 1.50 3m13D1 LEU 294 HD23 0.26 -0.02 -0.19 -0.04 0.89 0.90 3m13D1 ARG 295 H 0.12 0.63 0.06 -0.55 8.46 8.71 3m13D1 ARG 295 HA -0.14 0.01 0.30 -0.75 4.34 3.75 3m13D1 ARG 295 HB2 0.05 0.04 0.11 -0.04 1.90 2.06 3m13D1 ARG 295 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.77 3m13D1 ARG 295 HG2 -0.07 0.00 -0.02 -0.04 1.67 1.55 3m13D1 ARG 295 HG3 0.20 0.06 0.05 -0.04 1.67 1.94 3m13D1 ARG 295 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.19 3m13D1 ARG 295 HD3 0.04 0.05 -0.03 -0.04 3.22 3.23 3m13D1 ALA 296 H 0.03 0.57 -0.26 -0.55 8.40 8.19 3m13D1 ALA 296 HA -0.03 0.00 0.34 -0.75 4.34 3.90 3m13D1 ALA 296 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 3m13D1 PHE 297 H -0.00 0.37 -0.23 -0.55 8.34 7.92 3m13D1 PHE 297 HA -0.03 -0.02 0.47 -0.75 4.62 4.29 3m13D1 PHE 297 HB2 -1.52 -0.04 0.07 -0.04 3.15 1.62 3m13D1 PHE 297 HB3 -0.56 0.17 0.15 -0.04 3.06 2.78 3m13D1 PHE 297 HD2 -0.42 0.01 -0.13 -0.04 7.28 6.69 3m13D1 PHE 297 HE2 -0.21 0.01 -0.16 -0.04 7.38 6.97 3m13D1 PHE 297 HZ -0.27 0.02 -0.19 -0.04 7.32 6.85 3m13D1 LEU 298 H -0.03 0.59 -0.08 -0.55 8.37 8.30 3m13D1 LEU 298 HA -0.24 -0.07 0.20 -0.75 4.35 3.50 3m13D1 LEU 298 HB2 -0.25 -0.01 0.02 -0.04 1.64 1.37 3m13D1 LEU 298 HB3 -0.28 0.03 -0.23 -0.04 1.64 1.12 3m13D1 LEU 298 HG -0.14 0.09 -0.10 -0.04 1.64 1.44 3m13D1 LEU 298 HD13 -1.05 0.02 -0.19 -0.04 0.93 -0.33 3m13D1 LEU 298 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 3m13D1 GLU 299 H -0.15 0.71 -0.05 -0.55 8.60 8.57 3m13D1 GLU 299 HA -0.14 -0.00 0.36 -0.75 4.29 3.76 3m13D1 GLU 299 HB2 -0.11 -0.06 0.03 -0.04 2.09 1.91 3m13D1 GLU 299 HB3 -0.09 -0.04 0.08 -0.04 1.99 1.90 3m13D1 GLU 299 HG2 -0.10 0.32 0.13 -0.04 2.34 2.65 3m13D1 GLU 299 HG3 -0.13 -0.01 -0.09 -0.04 2.34 2.06 3m13D1 GLU 300 H -0.27 0.30 -0.46 -0.55 8.60 7.63 3m13D1 GLU 300 HA -0.35 0.06 0.58 -0.75 4.29 3.83 3m13D1 GLU 300 HB2 -0.35 -0.02 0.10 -0.04 2.09 1.78 3m13D1 GLU 300 HB3 -0.64 0.09 0.19 -0.04 1.99 1.59 3m13D1 GLU 300 HG2 -0.87 -0.10 0.01 -0.04 2.34 1.34 3m13D1 GLU 300 HG3 -1.77 0.05 -0.18 -0.04 2.34 0.40 3m13D1 TYR 301 H -0.41 0.44 0.06 -0.55 8.29 7.83 3m13D1 TYR 301 HA -0.30 0.43 0.69 -0.75 4.56 4.63 3m13D1 TYR 301 HB2 -1.27 0.03 -0.02 -0.04 3.06 1.75 3m13D1 TYR 301 HB3 -0.34 -0.09 -0.07 -0.04 2.98 2.44 3m13D1 TYR 301 HD2 -0.60 0.11 0.07 -0.04 7.15 6.69 3m13D1 TYR 301 HE2 -0.26 -0.06 0.02 -0.04 6.85 6.52 3m13D1 MET 302 H -0.29 0.32 0.04 -0.55 8.47 7.99 3m13D1 MET 302 HA 0.03 0.44 0.87 -0.75 4.52 5.12 3m13D1 MET 302 HB2 -0.14 -0.09 0.10 -0.04 2.15 1.98 3m13D1 MET 302 HB3 -0.12 -0.04 0.10 -0.04 2.03 1.94 3m13D1 MET 302 HG2 0.17 0.15 -0.05 -0.04 2.63 2.86 3m13D1 MET 302 HG3 -0.08 -0.13 -0.52 -0.04 2.56 1.78 3m13D1 MET 302 HE3 -0.57 0.00 -0.19 -0.04 2.10 1.30 3m13D1 PRO 303 HA -0.13 0.14 0.11 -0.51 4.44 4.04 3m13D1 PRO 303 HB2 -0.07 -0.06 0.00 -0.04 2.28 2.11 3m13D1 PRO 303 HB3 -0.12 0.32 0.05 -0.04 2.02 2.23 3m13D1 PRO 303 HG2 -0.03 -0.08 -0.03 -0.04 2.03 1.86 3m13D1 PRO 303 HG3 -0.08 0.07 -0.05 -0.04 2.03 1.92 3m13D1 PRO 303 HD2 -0.02 0.14 -0.16 -0.04 3.68 3.60 3m13D1 PRO 303 HD3 -0.13 0.19 -0.46 -0.04 3.65 3.21 3m13D1 GLY 304 H 0.11 0.23 -0.26 -0.55 8.43 7.95 3m13D1 GLY 304 HA2 0.02 0.13 0.44 -0.51 4.01 4.09 3m13D1 GLY 304 HA3 0.19 0.00 0.28 -0.51 4.01 3.97 3m13D1 ALA 305 H -0.34 0.48 -0.41 -0.55 8.40 7.58 3m13D1 ALA 305 HA -0.44 0.01 0.79 -0.75 4.34 3.94 3m13D1 ALA 305 HB3 -1.11 0.06 0.04 -0.04 1.41 0.36 3m13D1 ASN 306 H -0.17 0.28 -0.40 -0.55 8.53 7.70 3m13D1 ASN 306 HA -0.30 0.09 0.49 -0.75 4.76 4.28 3m13D1 ASN 306 HB2 -0.17 0.03 -0.13 -0.04 2.88 2.58 3m13D1 ASN 306 HB3 -0.10 0.06 0.14 -0.04 2.79 2.85 3m13D1 ASN 306 HD21 -0.08 -0.05 0.03 -0.04 7.03 6.89 3m13D1 ASN 306 HD22 -0.09 0.05 0.03 -0.04 7.74 7.68 3m13D1 GLY 307 H 0.01 0.39 -0.53 -0.55 8.43 7.75 3m13D1 GLY 307 HA2 0.04 0.06 0.56 -0.51 4.01 4.15 3m13D1 GLY 307 HA3 0.06 0.12 0.29 -0.51 4.01 3.96 3m13D1 GLU 308 H 0.06 0.08 0.10 -0.55 8.60 8.30 3m13D1 GLU 308 HA 0.07 0.03 0.51 -0.75 4.29 4.14 3m13D1 GLU 308 HB2 0.04 -0.08 0.13 -0.04 2.09 2.15 3m13D1 GLU 308 HB3 0.02 0.07 -0.25 -0.04 1.99 1.80 3m13D1 GLU 308 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 3m13D1 GLU 308 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 3m13D1 LEU 309 H 0.06 0.10 0.18 -0.55 8.37 8.16 3m13D1 LEU 309 HA -0.30 0.16 0.68 -0.75 4.35 4.14 3m13D1 LEU 309 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 3m13D1 LEU 309 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.72 3m13D1 LEU 309 HG -0.29 -0.03 -0.29 -0.04 1.64 0.99 3m13D1 LEU 309 HD13 -0.74 0.05 0.02 -0.04 0.93 0.22 3m13D1 LEU 309 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 3m13D1 LYS 310 H -0.17 0.72 0.46 -0.55 8.42 8.87 3m13D1 LYS 310 HA -0.09 0.06 0.66 -0.75 4.32 4.20 3m13D1 LYS 310 HB2 -0.06 0.13 0.04 -0.04 1.87 1.94 3m13D1 LYS 310 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.62 3m13D1 LYS 310 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 3m13D1 LYS 310 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 3m13D1 LYS 310 HD2 0.04 -0.12 -0.25 -0.04 1.69 1.32 3m13D1 LYS 310 HD3 0.06 0.17 -0.22 -0.04 1.68 1.64 3m13D1 LYS 310 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 3m13D1 LYS 310 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3m13D1 ARG 311 H -0.36 0.30 0.17 -0.55 8.46 8.02 3m13D1 ARG 311 HA -0.34 0.08 0.65 -0.75 4.34 3.98 3m13D1 ARG 311 HB2 -0.45 0.00 -0.52 -0.04 1.90 0.90 3m13D1 ARG 311 HB3 -1.21 -0.05 -0.16 -0.04 1.80 0.33 3m13D1 ARG 311 HG2 -0.39 -0.00 0.13 -0.04 1.67 1.36 3m13D1 ARG 311 HG3 -0.31 0.06 0.02 -0.04 1.67 1.40 3m13D1 ARG 311 HD2 -1.51 -0.03 -0.14 -0.04 3.22 1.50 3m13D1 ARG 311 HD3 -0.53 -0.02 -0.05 -0.04 3.22 2.58 3m13D1 GLY 312 H -0.42 0.26 0.27 -0.55 8.43 7.99 3m13D1 GLY 312 HA2 -0.52 0.25 0.93 -0.51 4.01 4.16 3m13D1 GLY 312 HA3 -1.38 -0.04 0.47 -0.51 4.01 2.55 3m13D1 ALA 313 H 0.14 0.59 0.44 -0.55 8.40 9.03 3m13D1 ALA 313 HA 0.10 0.18 0.91 -0.75 4.34 4.77 3m13D1 ALA 313 HB3 0.15 -0.00 -0.03 -0.04 1.41 1.48 3m13D1 VAL 314 H 0.23 0.26 0.16 -0.55 8.24 8.34 3m13D1 VAL 314 HA 0.11 0.22 1.09 -0.75 4.13 4.79 3m13D1 VAL 314 HB 0.12 0.05 0.06 -0.04 2.12 2.32 3m13D1 VAL 314 HG13 0.04 0.05 -0.24 -0.04 0.97 0.78 3m13D1 VAL 314 HG23 0.16 -0.03 -0.54 -0.04 0.95 0.50 3m13D1 CYS 315 H -0.01 0.72 0.34 -0.55 8.50 9.00 3m13D1 CYS 315 HA 0.10 0.21 0.67 -0.75 4.58 4.81 3m13D1 CYS 315 HB2 -0.66 -0.07 -0.36 -0.04 2.97 1.83 3m13D1 CYS 315 HB3 -0.13 0.12 -0.13 -0.04 2.97 2.79 3m13D1 MET 316 H 0.05 0.14 0.26 -0.55 8.47 8.37 3m13D1 MET 316 HA -0.06 0.43 1.38 -0.75 4.52 5.51 3m13D1 MET 316 HB2 0.03 -0.16 -0.01 -0.04 2.15 1.97 3m13D1 MET 316 HB3 -0.01 0.01 -0.06 -0.04 2.03 1.93 3m13D1 MET 316 HG2 -0.08 0.15 -0.15 -0.04 2.63 2.51 3m13D1 MET 316 HG3 -0.02 0.00 -0.36 -0.04 2.56 2.14 3m13D1 MET 316 HE3 -0.21 -0.01 0.05 -0.04 2.10 1.89 3m13D1 TYR 317 H -0.01 0.39 0.22 -0.55 8.29 8.33 3m13D1 TYR 317 HA 0.05 0.02 0.85 -0.75 4.56 4.72 3m13D1 TYR 317 HB2 -0.01 0.06 -0.02 -0.04 3.06 3.05 3m13D1 TYR 317 HB3 0.01 -0.08 -0.18 -0.04 2.98 2.68 3m13D1 TYR 317 HD2 -0.16 -0.01 -0.19 -0.04 7.15 6.75 3m13D1 TYR 317 HE2 -0.31 0.15 -0.03 -0.04 6.85 6.62 3m13D1 THR 318 H 0.17 -0.03 -0.01 -0.55 8.28 7.87 3m13D1 THR 318 HA 0.14 0.42 0.90 -0.75 4.39 5.09 3m13D1 THR 318 HB 0.11 -0.26 0.08 -0.04 4.32 4.22 3m13D1 THR 318 HG23 0.05 0.07 -0.23 -0.04 1.22 1.07 3m13D1 LYS 319 H 0.23 0.76 0.09 -0.55 8.42 8.94 3m13D1 LYS 319 HA 0.10 -0.02 0.54 -0.75 4.32 4.18 3m13D1 LYS 319 HB2 0.26 0.01 0.09 -0.04 1.87 2.19 3m13D1 LYS 319 HB3 0.07 0.22 0.02 -0.04 1.79 2.06 3m13D1 LYS 319 HG2 0.02 -0.14 -0.18 -0.04 1.46 1.12 3m13D1 LYS 319 HG3 0.02 0.00 -0.10 -0.04 1.46 1.34 3m13D1 LYS 319 HD2 -0.15 0.04 -0.04 -0.04 1.69 1.49 3m13D1 LYS 319 HD3 -0.13 0.06 -0.04 -0.04 1.68 1.52 3m13D1 LYS 319 HE2 -0.28 -0.03 -0.13 -0.04 2.99 2.51 3m13D1 LYS 319 HE3 -1.38 -0.04 -0.11 -0.04 2.99 1.43 3m13D1 THR 320 H 0.07 0.13 0.16 -0.55 8.28 8.09 3m13D1 THR 320 HA 0.04 0.33 0.82 -0.75 4.39 4.82 3m13D1 THR 320 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 3m13D1 THR 320 HG23 0.03 0.05 0.03 -0.04 1.22 1.28 3m13D1 LEU 321 H 0.03 0.34 0.19 -0.55 8.37 8.38 3m13D1 LEU 321 HA 0.03 0.05 0.43 -0.75 4.35 4.11 3m13D1 LEU 321 HB2 0.02 0.23 0.16 -0.04 1.64 2.01 3m13D1 LEU 321 HB3 0.02 -0.05 0.01 -0.04 1.64 1.59 3m13D1 LEU 321 HG 0.02 0.09 0.13 -0.04 1.64 1.84 3m13D1 LEU 321 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 3m13D1 LEU 321 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3m13D1 ASP 322 H 0.03 0.10 -0.17 -0.55 8.40 7.81 3m13D1 ASP 322 HA -0.02 0.25 0.84 -0.75 4.63 4.94 3m13D1 ASP 322 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 3m13D1 ASP 322 HB3 0.06 0.03 -0.04 -0.04 2.70 2.72 3m13D1 GLU 323 H -0.00 0.24 -0.53 -0.55 8.60 7.76 3m13D1 GLU 323 HA 0.05 -0.08 0.25 -0.75 4.29 3.75 3m13D1 GLU 323 HB2 -0.15 0.15 -0.18 -0.04 2.09 1.87 3m13D1 GLU 323 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.03 3m13D1 GLU 323 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.24 3m13D1 GLU 323 HG3 -0.05 0.09 -0.20 -0.04 2.34 2.14 3m13D1 HIS 324 H 0.00 -0.03 -0.61 -0.55 8.41 7.23 3m13D1 HIS 324 HA 0.17 0.08 0.71 -0.75 4.63 4.84 3m13D1 HIS 324 HB2 0.07 -0.01 -0.05 -0.04 3.26 3.24 3m13D1 HIS 324 HB3 0.11 0.02 -0.01 -0.04 3.20 3.27 3m13D1 HIS 324 HD2 0.02 -0.08 -0.01 -0.04 6.97 6.85 3m13D1 HIS 324 HE1 0.20 0.24 0.08 -0.04 7.75 8.21 3m13D1 PHE 325 H -0.05 0.01 0.01 -0.55 8.34 7.76 3m13D1 PHE 325 HA -0.32 0.27 0.14 -0.75 4.62 3.95 3m13D1 PHE 325 HB2 -0.96 -0.03 -0.16 -0.04 3.15 1.96 3m13D1 PHE 325 HB3 -1.04 -0.00 -0.10 -0.04 3.06 1.88 3m13D1 PHE 325 HD2 -0.62 0.08 -0.18 -0.04 7.28 6.52 3m13D1 PHE 325 HE2 -0.93 0.07 -0.12 -0.04 7.38 6.36 3m13D1 PHE 325 HZ -0.08 0.15 -0.15 -0.04 7.32 7.20 3m13D1 ILE 326 H -0.31 0.61 0.21 -0.55 8.25 8.21 3m13D1 ILE 326 HA 0.03 0.41 0.78 -0.75 4.18 4.66 3m13D1 ILE 326 HB -0.10 -0.24 0.06 -0.04 1.89 1.57 3m13D1 ILE 326 HG12 0.01 0.15 -0.11 -0.04 1.49 1.49 3m13D1 ILE 326 HG13 -0.03 -0.01 -0.21 -0.04 1.21 0.92 3m13D1 ILE 326 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 3m13D1 ILE 326 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 3m13D1 ILE 327 H 0.09 0.61 -0.04 -0.55 8.25 8.36 3m13D1 ILE 327 HA 0.01 0.34 0.83 -0.75 4.18 4.61 3m13D1 ILE 327 HB 0.07 -0.03 0.06 -0.04 1.89 1.94 3m13D1 ILE 327 HG12 0.08 -0.02 -0.05 -0.04 1.49 1.45 3m13D1 ILE 327 HG13 -0.19 -0.10 -0.75 -0.04 1.21 0.13 3m13D1 ILE 327 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 3m13D1 ILE 327 HD13 -0.24 -0.02 -0.13 -0.04 0.88 0.44 3m13D1 ASP 328 H 0.02 0.50 0.21 -0.55 8.40 8.59 3m13D1 ASP 328 HA 0.03 0.09 0.69 -0.75 4.63 4.68 3m13D1 ASP 328 HB2 0.02 -0.01 -0.35 -0.04 2.71 2.33 3m13D1 ASP 328 HB3 0.00 0.13 -0.13 -0.04 2.70 2.66 3m13D1 LEU 329 H 0.02 0.11 0.12 -0.55 8.37 8.07 3m13D1 LEU 329 HA 0.05 0.20 0.84 -0.75 4.35 4.68 3m13D1 LEU 329 HB2 0.03 -0.10 0.03 -0.04 1.64 1.56 3m13D1 LEU 329 HB3 0.05 0.19 0.11 -0.04 1.64 1.94 3m13D1 LEU 329 HG 0.02 -0.16 0.10 -0.04 1.64 1.56 3m13D1 LEU 329 HD13 0.02 0.02 0.15 -0.04 0.93 1.09 3m13D1 LEU 329 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 3m13D1 HIS 330 H 0.15 0.55 0.17 -0.55 8.41 8.74 3m13D1 HIS 330 HA -0.00 0.04 0.42 -0.75 4.63 4.33 3m13D1 HIS 330 HB2 0.03 -0.04 0.01 -0.04 3.26 3.23 3m13D1 HIS 330 HB3 0.08 0.12 0.21 -0.04 3.20 3.57 3m13D1 HIS 330 HD2 -0.01 -0.07 -0.06 -0.04 6.97 6.78 3m13D1 HIS 330 HE1 -0.08 0.05 -0.05 -0.04 7.75 7.63 3m13D1 PRO 331 HA -0.01 0.08 0.26 -0.51 4.44 4.26 3m13D1 PRO 331 HB2 -0.06 0.04 -0.01 -0.04 2.28 2.21 3m13D1 PRO 331 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.96 3m13D1 PRO 331 HG2 -0.22 0.05 0.04 -0.04 2.03 1.86 3m13D1 PRO 331 HG3 -0.16 0.07 0.03 -0.04 2.03 1.93 3m13D1 PRO 331 HD2 -0.84 0.07 0.15 -0.04 3.68 3.03 3m13D1 PRO 331 HD3 -0.21 0.14 0.17 -0.04 3.65 3.70 3m13D1 GLU 332 H 0.30 0.08 -0.35 -0.55 8.60 8.09 3m13D1 GLU 332 HA -0.08 0.18 0.77 -0.75 4.29 4.40 3m13D1 GLU 332 HB2 -0.29 0.04 -0.05 -0.04 2.09 1.75 3m13D1 GLU 332 HB3 -0.27 -0.01 0.11 -0.04 1.99 1.77 3m13D1 GLU 332 HG2 -0.05 0.00 -0.06 -0.04 2.34 2.20 3m13D1 GLU 332 HG3 -0.03 -0.12 -0.24 -0.04 2.34 1.91 3m13D1 HIS 333 H 0.15 0.49 -0.37 -0.55 8.41 8.13 3m13D1 HIS 333 HA -0.01 0.13 0.66 -0.75 4.63 4.66 3m13D1 HIS 333 HB2 -0.18 -0.08 0.08 -0.04 3.26 3.04 3m13D1 HIS 333 HB3 -0.08 -0.01 0.00 -0.04 3.20 3.06 3m13D1 HIS 333 HD2 -1.21 -0.03 -0.12 -0.04 6.97 5.56 3m13D1 HIS 333 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.60 3m13D1 SER 334 H 0.08 0.19 0.08 -0.55 8.46 8.26 3m13D1 SER 334 HA 0.05 0.13 0.52 -0.75 4.49 4.44 3m13D1 SER 334 HB2 0.03 0.03 0.16 -0.04 3.95 4.13 3m13D1 SER 334 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 3m13D1 ASN 335 H 0.06 -0.01 -0.35 -0.55 8.53 7.68 3m13D1 ASN 335 HA 0.02 0.26 0.66 -0.75 4.76 4.95 3m13D1 ASN 335 HB2 0.01 0.22 0.24 -0.04 2.88 3.31 3m13D1 ASN 335 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 3m13D1 ASN 335 HD21 -0.04 0.20 -0.10 -0.04 7.03 7.04 3m13D1 ASN 335 HD22 0.00 0.11 -0.28 -0.04 7.74 7.54 3m13D1 VAL 336 H 0.05 0.35 -0.25 -0.55 8.24 7.84 3m13D1 VAL 336 HA -0.01 0.19 0.86 -0.75 4.13 4.41 3m13D1 VAL 336 HB 0.06 0.03 0.10 -0.04 2.12 2.27 3m13D1 VAL 336 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 3m13D1 VAL 336 HG23 -0.15 -0.02 -0.14 -0.04 0.95 0.61 3m13D1 VAL 337 H 0.01 0.57 0.40 -0.55 8.24 8.67 3m13D1 VAL 337 HA 0.04 0.19 0.85 -0.75 4.13 4.45 3m13D1 VAL 337 HB 0.01 -0.13 0.08 -0.04 2.12 2.04 3m13D1 VAL 337 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 3m13D1 VAL 337 HG23 0.01 0.05 -0.32 -0.04 0.95 0.65 3m13D1 ILE 338 H 0.03 0.72 0.25 -0.55 8.25 8.69 3m13D1 ILE 338 HA 0.02 0.15 1.10 -0.75 4.18 4.70 3m13D1 ILE 338 HB 0.00 0.04 0.01 -0.04 1.89 1.91 3m13D1 ILE 338 HG12 0.05 0.05 -0.29 -0.04 1.49 1.25 3m13D1 ILE 338 HG13 -0.01 0.01 -0.13 -0.04 1.21 1.04 3m13D1 ILE 338 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.67 3m13D1 ILE 338 HD13 0.03 0.06 -0.25 -0.04 0.88 0.68 3m13D1 ALA 339 H 0.05 0.62 0.26 -0.55 8.40 8.79 3m13D1 ALA 339 HA 0.06 0.42 0.96 -0.75 4.34 5.03 3m13D1 ALA 339 HB3 0.15 -0.03 0.01 -0.04 1.41 1.49 3m13D1 ALA 340 H -0.21 0.73 0.28 -0.55 8.40 8.65 3m13D1 ALA 340 HA 0.08 0.00 0.96 -0.75 4.34 4.63 3m13D1 ALA 340 HB3 0.00 0.03 -0.18 -0.04 1.41 1.22 3m13D1 GLY 341 H 0.01 0.11 0.07 -0.55 8.43 8.07 3m13D1 GLY 341 HA2 0.01 0.19 0.23 -0.51 4.01 3.93 3m13D1 GLY 341 HA3 -0.05 0.15 0.28 -0.51 4.01 3.88 3m13D1 PHE 342 H 0.09 -0.02 -0.07 -0.55 8.34 7.79 3m13D1 PHE 342 HA -0.23 0.24 0.23 -0.75 4.62 4.10 3m13D1 PHE 342 HB2 -0.17 -0.08 0.02 -0.04 3.15 2.87 3m13D1 PHE 342 HB3 -0.45 -0.14 0.07 -0.04 3.06 2.50 3m13D1 PHE 342 HD2 -1.23 -0.05 -0.12 -0.04 7.28 5.84 3m13D1 PHE 342 HE2 -0.45 0.05 -0.29 -0.04 7.38 6.65 3m13D1 PHE 342 HZ -0.23 0.08 -0.10 -0.04 7.32 7.03 3m13D1 SER 343 H 0.09 0.31 -0.35 -0.55 8.46 7.96 3m13D1 SER 343 HA 0.07 -0.02 -0.08 -0.75 4.49 3.71 3m13D1 SER 343 HB2 0.34 0.22 -0.34 -0.04 3.95 4.13 3m13D1 SER 343 HB3 0.12 0.05 0.10 -0.04 3.93 4.16 3m13D1 GLY 344 H -0.07 -0.14 -0.22 -0.55 8.43 7.45 3m13D1 GLY 344 HA2 -0.70 -0.04 0.29 -0.51 4.01 3.05 3m13D1 GLY 344 HA3 -1.58 0.20 0.50 -0.51 4.01 2.62 3m13D1 HIS 345 H 0.06 0.52 -0.15 -0.55 8.41 8.29 3m13D1 HIS 345 HA 0.01 0.12 0.67 -0.75 4.63 4.67 3m13D1 HIS 345 HB2 0.27 -0.07 0.12 -0.04 3.26 3.55 3m13D1 HIS 345 HB3 -0.00 0.11 -0.19 -0.04 3.20 3.08 3m13D1 HIS 345 HD2 0.12 0.20 -0.17 -0.04 6.97 7.08 3m13D1 HIS 345 HE1 -0.27 -0.08 -0.03 -0.04 7.75 7.33 3m13D1 GLY 346 H 0.01 0.02 0.00 -0.55 8.43 7.91 3m13D1 GLY 346 HA2 0.01 0.26 0.50 -0.51 4.01 4.26 3m13D1 GLY 346 HA3 -0.31 -0.02 0.25 -0.51 4.01 3.42 3m13D1 PHE 347 H 0.12 0.19 -0.12 -0.55 8.34 7.98 3m13D1 PHE 347 HA -0.07 0.01 -0.01 -0.75 4.62 3.79 3m13D1 PHE 347 HB2 -0.05 0.01 0.04 -0.04 3.15 3.11 3m13D1 PHE 347 HB3 -0.07 0.10 0.01 -0.04 3.06 3.06 3m13D1 PHE 347 HD2 -0.09 -0.00 -0.20 -0.04 7.28 6.95 3m13D1 PHE 347 HE2 -0.30 -0.00 -0.07 -0.04 7.38 6.97 3m13D1 PHE 347 HZ -0.10 0.10 0.04 -0.04 7.32 7.32 3m13D1 LYS 348 H 0.03 0.18 -0.24 -0.55 8.42 7.84 3m13D1 LYS 348 HA 0.12 0.06 0.19 -0.75 4.32 3.94 3m13D1 LYS 348 HB2 -0.21 -0.03 0.16 -0.04 1.87 1.75 3m13D1 LYS 348 HB3 -0.11 0.28 0.23 -0.04 1.79 2.14 3m13D1 LYS 348 HG2 -0.44 0.00 -0.06 -0.04 1.46 0.92 3m13D1 LYS 348 HG3 -1.59 0.02 -0.23 -0.04 1.46 -0.38 3m13D1 LYS 348 HD2 -0.96 0.03 -0.03 -0.04 1.69 0.69 3m13D1 LYS 348 HD3 -0.46 -0.02 0.06 -0.04 1.68 1.22 3m13D1 LYS 348 HE2 0.22 -0.06 -0.07 -0.04 2.99 3.04 3m13D1 LYS 348 HE3 -0.06 0.19 -0.01 -0.04 2.99 3.06 3m13D1 PHE 349 H -0.03 0.25 -0.63 -0.55 8.34 7.37 3m13D1 PHE 349 HA -0.05 0.16 0.54 -0.75 4.62 4.51 3m13D1 PHE 349 HB2 -0.14 0.13 -0.02 -0.04 3.15 3.09 3m13D1 PHE 349 HB3 -0.04 -0.07 0.01 -0.04 3.06 2.92 3m13D1 PHE 349 HD2 0.09 0.02 -0.11 -0.04 7.28 7.24 3m13D1 PHE 349 HE2 -0.02 0.08 -0.01 -0.04 7.38 7.39 3m13D1 PHE 349 HZ -1.27 -0.03 -0.06 -0.04 7.32 5.92 3m13D1 SER 350 H -0.12 0.68 -0.23 -0.55 8.46 8.24 3m13D1 SER 350 HA -0.31 -0.04 0.17 -0.75 4.49 3.56 3m13D1 SER 350 HB2 -0.35 0.07 -0.14 -0.04 3.95 3.49 3m13D1 SER 350 HB3 -0.51 -0.08 -0.01 -0.04 3.93 3.28 3m13D1 SER 351 H -0.62 0.21 -0.36 -0.55 8.46 7.15 3m13D1 SER 351 HA -0.48 0.09 0.37 -0.75 4.49 3.72 3m13D1 SER 351 HB2 -0.80 0.05 -0.03 -0.04 3.95 3.13 3m13D1 SER 351 HB3 -2.34 0.02 -0.01 -0.04 3.93 1.55 3m13D1 GLY 352 H -0.33 0.19 -0.12 -0.55 8.43 7.62 3m13D1 GLY 352 HA2 -0.20 0.08 0.28 -0.51 4.01 3.66 3m13D1 GLY 352 HA3 -0.17 0.10 0.29 -0.51 4.01 3.71 3m13D1 VAL 353 H -0.17 0.56 -0.16 -0.55 8.24 7.92 3m13D1 VAL 353 HA -0.09 0.03 0.35 -0.75 4.13 3.67 3m13D1 VAL 353 HB -0.24 0.04 0.00 -0.04 2.12 1.88 3m13D1 VAL 353 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 3m13D1 VAL 353 HG23 -0.12 0.05 -0.12 -0.04 0.95 0.72 3m13D1 GLY 354 H -0.22 0.50 -0.36 -0.55 8.43 7.80 3m13D1 GLY 354 HA2 -0.14 -0.04 0.17 -0.51 4.01 3.49 3m13D1 GLY 354 HA3 -0.21 0.05 -0.07 -0.51 4.01 3.26 3m13D1 GLU 355 H -0.13 0.36 -0.35 -0.55 8.60 7.94 3m13D1 GLU 355 HA -0.05 0.08 0.47 -0.75 4.29 4.03 3m13D1 GLU 355 HB2 -0.05 0.05 0.07 -0.04 2.09 2.12 3m13D1 GLU 355 HB3 -0.04 0.10 0.15 -0.04 1.99 2.16 3m13D1 GLU 355 HG2 0.10 -0.06 -0.24 -0.04 2.34 2.10 3m13D1 GLU 355 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 3m13D1 VAL 356 H -0.03 0.64 -0.01 -0.55 8.24 8.30 3m13D1 VAL 356 HA 0.07 -0.06 0.46 -0.75 4.13 3.85 3m13D1 VAL 356 HB -0.01 0.09 0.07 -0.04 2.12 2.23 3m13D1 VAL 356 HG13 0.05 -0.02 -0.27 -0.04 0.97 0.69 3m13D1 VAL 356 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 3m13D1 LEU 357 H -0.04 0.63 -0.21 -0.55 8.37 8.21 3m13D1 LEU 357 HA -0.00 0.00 0.35 -0.75 4.35 3.95 3m13D1 LEU 357 HB2 -0.05 0.09 0.02 -0.04 1.64 1.65 3m13D1 LEU 357 HB3 -0.02 -0.04 -0.11 -0.04 1.64 1.42 3m13D1 LEU 357 HG -0.03 0.15 -0.11 -0.04 1.64 1.61 3m13D1 LEU 357 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.62 3m13D1 LEU 357 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 3m13D1 SER 358 H -0.04 0.56 -0.17 -0.55 8.46 8.25 3m13D1 SER 358 HA -0.04 0.01 0.38 -0.75 4.49 4.09 3m13D1 SER 358 HB2 -0.07 -0.01 -0.00 -0.04 3.95 3.83 3m13D1 SER 358 HB3 -0.05 0.16 0.21 -0.04 3.93 4.20 3m13D1 GLN 359 H -0.01 0.45 -0.16 -0.55 8.47 8.20 3m13D1 GLN 359 HA -0.02 0.02 0.42 -0.75 4.36 4.02 3m13D1 GLN 359 HB2 0.01 0.04 0.22 -0.04 2.15 2.38 3m13D1 GLN 359 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 3m13D1 GLN 359 HG2 -0.02 0.01 0.02 -0.04 2.40 2.36 3m13D1 GLN 359 HG3 -0.01 0.15 0.06 -0.04 2.39 2.55 3m13D1 GLN 359 HE21 -0.07 -0.08 -0.03 -0.04 6.97 6.75 3m13D1 GLN 359 HE22 -0.03 0.08 -0.03 -0.04 7.69 7.67 3m13D1 LEU 360 H 0.01 0.59 -0.07 -0.55 8.37 8.35 3m13D1 LEU 360 HA 0.01 -0.00 0.24 -0.75 4.35 3.84 3m13D1 LEU 360 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 3m13D1 LEU 360 HB3 0.01 -0.01 -0.19 -0.04 1.64 1.41 3m13D1 LEU 360 HG 0.02 0.10 -0.14 -0.04 1.64 1.58 3m13D1 LEU 360 HD13 0.03 -0.04 -0.28 -0.04 0.93 0.60 3m13D1 LEU 360 HD23 0.02 -0.02 -0.31 -0.04 0.89 0.54 3m13D1 ALA 361 H -0.00 0.58 -0.33 -0.55 8.40 8.09 3m13D1 ALA 361 HA 0.00 0.06 0.30 -0.75 4.34 3.95 3m13D1 ALA 361 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.27 3m13D1 LEU 362 H -0.01 0.61 -0.01 -0.55 8.37 8.41 3m13D1 LEU 362 HA -0.00 0.06 0.53 -0.75 4.35 4.19 3m13D1 LEU 362 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 3m13D1 LEU 362 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 3m13D1 LEU 362 HG -0.02 0.12 0.04 -0.04 1.64 1.73 3m13D1 LEU 362 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3m13D1 LEU 362 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 3m13D1 THR 363 H -0.00 0.64 -0.08 -0.55 8.28 8.29 3m13D1 THR 363 HA -0.00 0.24 1.09 -0.75 4.39 4.97 3m13D1 THR 363 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 3m13D1 THR 363 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 3m13D1 GLY 364 H 0.00 0.53 0.01 -0.55 8.43 8.42 3m13D1 GLY 364 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 3m13D1 GLY 364 HA3 0.01 0.00 0.58 -0.51 4.01 4.08 3m13D1 LYS 365 H -0.00 0.21 -0.53 -0.55 8.42 7.55 3m13D1 LYS 365 HA 0.00 0.11 0.76 -0.75 4.32 4.44 3m13D1 LYS 365 HB2 -0.01 -0.00 -0.17 -0.04 1.87 1.65 3m13D1 LYS 365 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.67 3m13D1 LYS 365 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 3m13D1 LYS 365 HG3 -0.00 0.10 -0.30 -0.04 1.46 1.21 3m13D1 LYS 365 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 3m13D1 LYS 365 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 3m13D1 LYS 365 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 3m13D1 LYS 365 HE3 -0.01 0.29 0.01 -0.04 2.99 3.24 3m13D1 THR 366 H -0.00 0.26 0.12 -0.55 8.28 8.11 3m13D1 THR 366 HA -0.01 0.16 0.66 -0.75 4.39 4.45 3m13D1 THR 366 HB 0.04 0.11 -0.07 -0.04 4.32 4.35 3m13D1 THR 366 HG23 0.05 0.07 -0.07 -0.04 1.22 1.23 3m13D1 GLU 367 H -0.10 0.14 0.08 -0.55 8.60 8.18 3m13D1 GLU 367 HA -0.09 0.14 0.48 -0.75 4.29 4.07 3m13D1 GLU 367 HB2 -0.15 0.03 0.08 -0.04 2.09 2.02 3m13D1 GLU 367 HB3 -0.14 0.02 0.08 -0.04 1.99 1.91 3m13D1 GLU 367 HG2 -0.83 -0.09 -0.09 -0.04 2.34 1.29 3m13D1 GLU 367 HG3 -0.45 -0.00 -0.19 -0.04 2.34 1.65 3m13D1 HIS 368 H -0.09 -0.03 -0.25 -0.55 8.41 7.50 3m13D1 HIS 368 HA -0.00 0.13 0.56 -0.75 4.63 4.57 3m13D1 HIS 368 HB2 0.01 -0.03 -0.11 -0.04 3.26 3.10 3m13D1 HIS 368 HB3 0.01 0.03 -0.10 -0.04 3.20 3.10 3m13D1 HIS 368 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 3m13D1 HIS 368 HE1 -0.01 0.04 -0.05 -0.04 7.75 7.68 3m13D1 ASP 369 H 0.10 0.14 0.10 -0.55 8.40 8.19 3m13D1 ASP 369 HA -0.00 0.14 0.71 -0.75 4.63 4.73 3m13D1 ASP 369 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 3m13D1 ASP 369 HB3 -0.02 0.01 0.21 -0.04 2.70 2.87 3m13D1 ILE 370 H -0.00 0.30 0.09 -0.55 8.25 8.09 3m13D1 ILE 370 HA -0.00 0.17 0.75 -0.75 4.18 4.34 3m13D1 ILE 370 HB 0.24 0.07 0.10 -0.04 1.89 2.26 3m13D1 ILE 370 HG12 0.06 0.10 -0.05 -0.04 1.49 1.56 3m13D1 ILE 370 HG13 0.03 -0.01 -0.07 -0.04 1.21 1.12 3m13D1 ILE 370 HG23 0.17 -0.01 -0.29 -0.04 0.93 0.76 3m13D1 ILE 370 HD13 0.06 0.05 -0.07 -0.04 0.88 0.88 3m13D1 SER 371 H -0.16 0.13 -0.24 -0.55 8.46 7.64 3m13D1 SER 371 HA -0.10 0.12 0.26 -0.75 4.49 4.01 3m13D1 SER 371 HB2 -0.10 0.08 0.07 -0.04 3.95 3.95 3m13D1 SER 371 HB3 -0.09 0.03 0.10 -0.04 3.93 3.92 3m13D1 ILE 372 H -0.47 0.06 -0.13 -0.55 8.25 7.16 3m13D1 ILE 372 HA -0.31 0.12 0.37 -0.75 4.18 3.61 3m13D1 ILE 372 HB -0.63 0.07 0.10 -0.04 1.89 1.39 3m13D1 ILE 372 HG12 -0.88 -0.08 -0.06 -0.04 1.49 0.43 3m13D1 ILE 372 HG13 -1.91 0.08 -0.29 -0.04 1.21 -0.94 3m13D1 ILE 372 HG23 -0.34 -0.01 0.02 -0.04 0.93 0.56 3m13D1 ILE 372 HD13 -0.96 -0.01 -0.10 -0.04 0.88 -0.23 3m13D1 PHE 373 H -0.41 0.36 -0.65 -0.55 8.34 7.09 3m13D1 PHE 373 HA -0.09 0.38 0.86 -0.75 4.62 5.03 3m13D1 PHE 373 HB2 -0.06 0.19 -0.01 -0.04 3.15 3.23 3m13D1 PHE 373 HB3 -0.03 -0.19 -0.13 -0.04 3.06 2.67 3m13D1 PHE 373 HD2 -0.14 0.15 -0.09 -0.04 7.28 7.16 3m13D1 PHE 373 HE2 -0.62 0.02 -0.10 -0.04 7.38 6.64 3m13D1 PHE 373 HZ -1.20 -0.02 -0.17 -0.04 7.32 5.89 3m13D1 SER 374 H -0.06 0.37 -0.04 -0.55 8.46 8.18 3m13D1 SER 374 HA 0.02 0.04 0.42 -0.75 4.49 4.22 3m13D1 SER 374 HB2 -0.02 0.03 0.15 -0.04 3.95 4.06 3m13D1 SER 374 HB3 -0.05 0.22 0.21 -0.04 3.93 4.28 3m13D1 ILE 375 H -0.00 0.17 0.15 -0.55 8.25 8.01 3m13D1 ILE 375 HA -0.01 0.14 0.46 -0.75 4.18 4.02 3m13D1 ILE 375 HB -0.02 -0.02 0.03 -0.04 1.89 1.84 3m13D1 ILE 375 HG12 -0.07 0.03 0.03 -0.04 1.49 1.43 3m13D1 ILE 375 HG13 -0.04 -0.01 0.03 -0.04 1.21 1.15 3m13D1 ILE 375 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 3m13D1 ILE 375 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 3m13D1 ASN 376 H -0.02 -0.05 -0.36 -0.55 8.53 7.55 3m13D1 ASN 376 HA -0.03 0.19 0.57 -0.75 4.76 4.74 3m13D1 ASN 376 HB2 -0.02 -0.04 -0.01 -0.04 2.88 2.76 3m13D1 ASN 376 HB3 -0.02 0.02 0.06 -0.04 2.79 2.80 3m13D1 ASN 376 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 3m13D1 ASN 376 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 3m13D1 ARG 377 H -0.02 0.23 -0.34 -0.55 8.46 7.78 3m13D1 ARG 377 HA -0.02 0.09 0.42 -0.75 4.34 4.07 3m13D1 ARG 377 HB2 -0.03 -0.05 0.06 -0.04 1.90 1.83 3m13D1 ARG 377 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 3m13D1 ARG 377 HG2 0.00 0.12 -0.02 -0.04 1.67 1.73 3m13D1 ARG 377 HG3 0.01 -0.29 -0.20 -0.04 1.67 1.14 3m13D1 ARG 377 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 3m13D1 ARG 377 HD3 -0.02 0.17 -0.13 -0.04 3.22 3.20 3m13D1 PRO 378 HA -0.01 0.15 0.43 -0.51 4.44 4.50 3m13D1 PRO 378 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 3m13D1 PRO 378 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 3m13D1 PRO 378 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 3m13D1 PRO 378 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 3m13D1 PRO 378 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 3m13D1 PRO 378 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 3m13D1 ALA 379 H 0.01 0.13 -0.16 -0.55 8.40 7.83 3m13D1 ALA 379 HA 0.02 0.11 0.26 -0.75 4.34 3.97 3m13D1 ALA 379 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 3m13D1 LEU 380 H 0.01 0.28 -0.50 -0.55 8.37 7.62 3m13D1 LEU 380 HA 0.03 -0.14 0.44 -0.75 4.35 3.93 3m13D1 LEU 380 HB2 0.01 0.11 0.02 -0.04 1.64 1.74 3m13D1 LEU 380 HB3 0.00 0.18 -0.10 -0.04 1.64 1.68 3m13D1 LEU 380 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 3m13D1 LEU 380 HD13 0.03 -0.05 -0.00 -0.04 0.93 0.87 3m13D1 LEU 380 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 3m13D1 LYS 381 H 0.01 0.34 -0.49 -0.55 8.42 7.73 3m13D1 LYS 381 HA 0.00 0.13 0.16 -0.75 4.32 3.86 3m13D1 LYS 381 HB2 0.01 0.27 0.44 -0.04 1.87 2.55 3m13D1 LYS 381 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 3m13D1 LYS 381 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 3m13D1 LYS 381 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 3m13D1 LYS 381 HD2 0.01 0.14 -0.03 -0.04 1.69 1.77 3m13D1 LYS 381 HD3 0.01 0.08 -0.15 -0.04 1.68 1.57 3m13D1 LYS 381 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3m13D1 LYS 381 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91