============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. PHE 10 1.000 51.356 44.743 66.542 -99.200 -91.000 TRP 13 1.040 47.123 48.722 68.245 -99.200 -91.000 TRP6 13 1.020 49.149 49.276 67.148 -99.200 -91.000 TYR 14 0.840 49.656 48.745 60.553 -99.200 -91.000 TYR 26 0.840 41.140 50.300 54.240 -99.200 -91.000 TYR 38 0.840 48.818 63.296 63.054 -99.200 -91.000 TYR 40 0.840 51.786 63.835 51.360 -99.200 -91.000 TRP 43 1.040 56.066 60.193 51.816 -99.200 -91.000 TRP6 43 1.020 57.597 58.432 52.205 -99.200 -91.000 PHE 54 1.000 68.110 60.268 49.906 -99.200 -91.000 HIS 59 0.900 73.325 60.707 46.731 -99.200 -91.000 TYR 63 0.840 58.199 62.169 37.776 -99.200 -91.000 PHE 64 1.000 65.269 59.323 35.259 -99.200 -91.000 PHE 67 1.000 51.538 55.634 31.532 -99.200 -91.000 PHE 72 1.000 62.970 50.044 28.171 -99.200 -91.000 PHE 74 1.000 50.574 41.888 29.348 -99.200 -91.000 HIS 83 0.900 42.303 48.549 25.469 -99.200 -91.000 TYR 105 0.840 65.684 54.485 26.153 -99.200 -91.000 TRP 107 1.040 72.048 57.129 34.359 -99.200 -91.000 TRP6 107 1.020 72.027 55.659 36.207 -99.200 -91.000 TRP 110 1.040 70.568 61.630 29.636 -99.200 -91.000 TRP6 110 1.020 69.485 61.715 31.739 -99.200 -91.000 TRP 114 1.040 87.217 61.170 31.292 -99.200 -91.000 TRP6 114 1.020 87.489 63.276 32.336 -99.200 -91.000 TRP 124 1.040 62.202 62.667 47.317 -99.200 -91.000 TRP6 124 1.020 62.000 61.342 49.266 -99.200 -91.000 TRP 130 1.040 46.830 44.144 41.274 -99.200 -91.000 TRP6 130 1.020 46.070 46.284 40.591 -99.200 -91.000 PHE 137 1.000 50.549 54.578 56.122 -99.200 -91.000 PHE 143 1.000 55.558 50.802 46.962 -99.200 -91.000 TRP 145 1.040 59.544 54.463 45.365 -99.200 -91.000 TRP6 145 1.020 60.683 52.422 44.985 -99.200 -91.000 HIS 149 0.900 67.040 54.085 40.220 -99.200 -91.000 HIS 152 0.900 78.747 55.370 41.855 -99.200 -91.000 TYR 169 0.840 67.674 54.267 52.439 -99.200 -91.000 TYR 176 0.840 66.790 62.866 61.732 -99.200 -91.000 PHE 192 1.000 65.827 45.442 42.867 -99.200 -91.000 TYR 197 0.840 77.079 43.913 47.515 -99.200 -91.000 HIS 217 0.900 68.403 46.642 46.167 -99.200 -91.000 TYR 218 0.840 78.377 46.149 42.943 -99.200 -91.000 PHE 223 1.000 69.053 46.487 36.426 -99.200 -91.000 PHE 227 1.000 67.730 48.352 30.265 -99.200 -91.000 PHE 231 1.000 83.493 54.572 32.399 -99.200 -91.000 TYR 240 0.840 79.026 46.726 29.322 -99.200 -91.000 HIS 242 0.900 81.451 48.123 38.097 -99.200 -91.000 TRP 246 1.040 70.967 54.525 46.567 -99.200 -91.000 TRP6 246 1.020 70.211 56.754 46.803 -99.200 -91.000 TRP 250 1.040 53.197 53.910 51.774 -99.200 -91.000 TRP6 250 1.020 51.643 55.150 50.487 -99.200 -91.000 PHE 252 1.000 61.589 55.112 58.666 -99.200 -91.000 HIS 260 0.900 59.172 54.104 68.581 -99.200 -91.000 TYR 283 0.840 38.231 79.037 75.671 -99.200 -91.000 HIS 310 0.900 47.137 72.337 65.970 -99.200 -91.000 HIS 317 0.900 35.555 68.584 67.610 -99.200 -91.000 TYR 321 0.840 36.860 65.455 69.304 -99.200 -91.000 PHE 323 1.000 43.216 67.917 77.330 -99.200 -91.000 HIS 324 0.900 40.082 59.296 72.304 -99.200 -91.000 TRP 326 1.040 45.353 67.331 69.853 -99.200 -91.000 TRP6 326 1.020 45.462 67.319 67.486 -99.200 -91.000 PHE 333 1.000 56.988 66.144 76.162 -99.200 -91.000 PHE 375 1.000 57.662 61.106 73.728 -99.200 -91.000 HIS 376 0.900 65.240 60.058 69.197 -99.200 -91.000 TYR 380 0.840 67.867 53.496 69.637 -99.200 -91.000 PHE 386 1.000 59.245 43.814 71.325 -99.200 -91.000 HIS 390 0.900 59.969 40.439 72.663 -99.200 -91.000 TYR 397 0.840 63.522 23.566 61.537 -99.200 -91.000 PHE 400 1.000 64.383 28.938 62.633 -99.200 -91.000 PHE 408 1.000 65.248 40.716 64.625 -99.200 -91.000 PHE 412 1.000 76.335 28.804 64.129 -99.200 -91.000 HIS 413 0.900 70.305 28.183 55.702 -99.200 -91.000 PHE 436 1.000 76.405 45.361 56.225 -99.200 -91.000 PHE 444 1.000 78.696 21.111 62.279 -99.200 -91.000 TYR 454 0.840 75.097 33.035 54.694 -99.200 -91.000 PHE 460 1.000 67.355 31.752 59.472 -99.200 -91.000 TYR 464 0.840 53.948 43.021 59.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h4tD1 LYS 5 HA 0.01 -0.13 0.21 -0.75 4.32 3.65 1h4tD1 LYS 5 HB2 0.00 -0.07 0.04 -0.04 1.87 1.80 1h4tD1 LYS 5 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 1h4tD1 LYS 5 HG2 0.02 0.38 -0.24 -0.04 1.46 1.58 1h4tD1 LYS 5 HG3 0.02 -0.11 0.01 -0.04 1.46 1.33 1h4tD1 LYS 5 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1h4tD1 LYS 5 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1h4tD1 LYS 5 HE2 0.02 0.11 -0.10 -0.04 2.99 2.98 1h4tD1 LYS 5 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.89 1h4tD1 GLY 6 H 0.03 0.00 0.05 -0.55 8.43 7.96 1h4tD1 GLY 6 HA2 0.05 0.14 0.53 -0.51 4.01 4.22 1h4tD1 GLY 6 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 1h4tD1 LEU 7 H 0.07 0.15 0.13 -0.55 8.37 8.18 1h4tD1 LEU 7 HA 0.03 0.04 0.39 -0.75 4.35 4.06 1h4tD1 LEU 7 HB2 0.19 0.13 0.01 -0.04 1.64 1.93 1h4tD1 LEU 7 HB3 0.12 0.00 -0.02 -0.04 1.64 1.70 1h4tD1 LEU 7 HG 0.03 -0.03 0.02 -0.04 1.64 1.61 1h4tD1 LEU 7 HD13 0.04 0.04 -0.16 -0.04 0.93 0.81 1h4tD1 LEU 7 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.60 1h4tD1 THR 8 H 0.08 0.10 0.07 -0.55 8.28 7.98 1h4tD1 THR 8 HA 0.08 0.10 0.45 -0.75 4.39 4.26 1h4tD1 THR 8 HB 0.13 -0.05 -0.01 -0.04 4.32 4.35 1h4tD1 THR 8 HG23 0.10 0.01 -0.14 -0.04 1.22 1.15 1h4tD1 PRO 9 HA 0.07 0.04 0.37 -0.51 4.44 4.41 1h4tD1 PRO 9 HB2 0.02 -0.09 -0.01 -0.04 2.28 2.16 1h4tD1 PRO 9 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1h4tD1 PRO 9 HG2 0.05 -0.08 0.06 -0.04 2.03 2.01 1h4tD1 PRO 9 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1h4tD1 PRO 9 HD2 0.07 0.03 0.22 -0.04 3.68 3.96 1h4tD1 PRO 9 HD3 0.07 0.26 0.22 -0.04 3.65 4.16 1h4tD1 GLN 10 H -0.21 0.16 0.11 -0.55 8.47 7.99 1h4tD1 GLN 10 HA -0.11 0.07 0.27 -0.75 4.36 3.84 1h4tD1 GLN 10 HB2 -0.21 -0.04 0.06 -0.04 2.15 1.92 1h4tD1 GLN 10 HB3 -0.01 0.08 -0.04 -0.04 2.02 2.01 1h4tD1 GLN 10 HG2 -2.40 0.03 -0.08 -0.04 2.40 -0.09 1h4tD1 GLN 10 HG3 -0.95 -0.10 -0.07 -0.04 2.39 1.23 1h4tD1 GLN 10 HE21 -0.49 0.50 -0.06 -0.04 6.97 6.88 1h4tD1 GLN 10 HE22 -2.03 -0.11 -0.18 -0.04 7.69 5.33 1h4tD1 SER 11 H -0.03 0.05 -0.23 -0.55 8.46 7.70 1h4tD1 SER 11 HA 0.01 0.17 0.37 -0.75 4.49 4.28 1h4tD1 SER 11 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1h4tD1 SER 11 HB3 0.00 0.05 0.09 -0.04 3.93 4.02 1h4tD1 GLN 12 H 0.05 0.41 -0.76 -0.55 8.47 7.63 1h4tD1 GLN 12 HA 0.04 0.10 0.62 -0.75 4.36 4.36 1h4tD1 GLN 12 HB2 0.05 -0.08 0.03 -0.04 2.15 2.11 1h4tD1 GLN 12 HB3 0.07 -0.00 -0.04 -0.04 2.02 2.01 1h4tD1 GLN 12 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.37 1h4tD1 GLN 12 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 1h4tD1 GLN 12 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.90 1h4tD1 GLN 12 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1h4tD1 ASP 13 H 0.12 0.47 -0.16 -0.55 8.40 8.28 1h4tD1 ASP 13 HA 0.12 0.12 0.56 -0.75 4.63 4.67 1h4tD1 ASP 13 HB2 0.08 0.16 -0.16 -0.04 2.71 2.75 1h4tD1 ASP 13 HB3 0.10 -0.04 0.07 -0.04 2.70 2.79 1h4tD1 PHE 14 H 0.27 0.28 0.09 -0.55 8.34 8.43 1h4tD1 PHE 14 HA 0.17 0.07 0.43 -0.75 4.62 4.55 1h4tD1 PHE 14 HB2 0.01 0.18 0.15 -0.04 3.15 3.46 1h4tD1 PHE 14 HB3 0.09 -0.02 0.07 -0.04 3.06 3.15 1h4tD1 PHE 14 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1h4tD1 PHE 14 HE2 -0.27 0.04 -0.06 -0.04 7.38 7.05 1h4tD1 PHE 14 HZ -0.12 0.12 0.04 -0.04 7.32 7.33 1h4tD1 SER 15 H 0.24 0.12 -0.14 -0.55 8.46 8.14 1h4tD1 SER 15 HA 0.20 0.12 0.42 -0.75 4.49 4.47 1h4tD1 SER 15 HB2 0.15 0.05 0.04 -0.04 3.95 4.15 1h4tD1 SER 15 HB3 0.18 0.05 0.08 -0.04 3.93 4.19 1h4tD1 GLU 16 H 0.14 0.13 -0.24 -0.55 8.60 8.08 1h4tD1 GLU 16 HA 0.06 0.05 0.45 -0.75 4.29 4.09 1h4tD1 GLU 16 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 1h4tD1 GLU 16 HB3 0.09 0.13 0.04 -0.04 1.99 2.21 1h4tD1 GLU 16 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1h4tD1 GLU 16 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 1h4tD1 TRP 17 H 0.24 0.47 -0.22 -0.55 7.97 7.91 1h4tD1 TRP 17 HA -0.06 -0.03 0.37 -0.75 4.62 4.16 1h4tD1 TRP 17 HB2 -0.06 0.20 -0.08 -0.04 3.23 3.24 1h4tD1 TRP 17 HB3 -0.26 0.12 0.16 -0.04 3.23 3.20 1h4tD1 TRP 17 HD1 -0.04 0.08 -0.16 -0.04 7.22 7.06 1h4tD1 TRP 17 HE1 -0.04 0.20 -0.13 -0.04 10.20 10.18 1h4tD1 TRP 17 HE3 -0.86 0.08 -0.02 -0.04 7.59 6.75 1h4tD1 TRP 17 HZ2 -0.04 0.11 -0.17 -0.04 7.44 7.30 1h4tD1 TRP 17 HZ3 -0.22 -0.04 -0.16 -0.04 7.13 6.67 1h4tD1 TRP 17 HH2 -0.02 0.29 -0.11 -0.04 7.19 7.31 1h4tD1 TYR 18 H 0.18 0.61 -0.12 -0.55 8.29 8.40 1h4tD1 TYR 18 HA -0.94 0.02 0.29 -0.75 4.56 3.18 1h4tD1 TYR 18 HB2 -0.10 0.08 0.11 -0.04 3.06 3.11 1h4tD1 TYR 18 HB3 -0.08 0.11 0.17 -0.04 2.98 3.14 1h4tD1 TYR 18 HD2 -0.08 0.00 -0.08 -0.04 7.15 6.94 1h4tD1 TYR 18 HE2 -0.07 0.04 -0.06 -0.04 6.85 6.72 1h4tD1 LEU 19 H 0.01 0.51 -0.14 -0.55 8.37 8.20 1h4tD1 LEU 19 HA -0.20 -0.01 0.38 -0.75 4.35 3.76 1h4tD1 LEU 19 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 1h4tD1 LEU 19 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 1h4tD1 LEU 19 HG 0.11 0.32 0.12 -0.04 1.64 2.15 1h4tD1 LEU 19 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1h4tD1 LEU 19 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 1h4tD1 GLU 20 H -0.18 0.67 -0.13 -0.55 8.60 8.41 1h4tD1 GLU 20 HA -0.13 -0.03 0.46 -0.75 4.29 3.83 1h4tD1 GLU 20 HB2 -0.19 0.09 0.18 -0.04 2.09 2.13 1h4tD1 GLU 20 HB3 -0.11 -0.05 0.07 -0.04 1.99 1.85 1h4tD1 GLU 20 HG2 -0.05 -0.09 0.05 -0.04 2.34 2.21 1h4tD1 GLU 20 HG3 -0.06 0.50 0.18 -0.04 2.34 2.93 1h4tD1 VAL 21 H -0.64 0.79 -0.03 -0.55 8.24 7.81 1h4tD1 VAL 21 HA -0.34 0.01 0.43 -0.75 4.13 3.48 1h4tD1 VAL 21 HB -1.04 0.01 0.03 -0.04 2.12 1.07 1h4tD1 VAL 21 HG13 -1.21 0.05 0.02 -0.04 0.97 -0.21 1h4tD1 VAL 21 HG23 -0.32 -0.00 -0.10 -0.04 0.95 0.49 1h4tD1 ILE 22 H -0.50 0.58 -0.18 -0.55 8.25 7.60 1h4tD1 ILE 22 HA -0.24 -0.01 0.36 -0.75 4.18 3.53 1h4tD1 ILE 22 HB -0.37 0.22 0.17 -0.04 1.89 1.87 1h4tD1 ILE 22 HG12 -0.37 -0.08 -0.03 -0.04 1.49 0.97 1h4tD1 ILE 22 HG13 -0.86 0.26 0.05 -0.04 1.21 0.62 1h4tD1 ILE 22 HG23 -0.25 -0.04 -0.17 -0.04 0.93 0.43 1h4tD1 ILE 22 HD13 -0.82 -0.05 -0.12 -0.04 0.88 -0.15 1h4tD1 GLN 23 H -0.20 0.47 -0.16 -0.55 8.47 8.03 1h4tD1 GLN 23 HA -0.11 0.08 0.54 -0.75 4.36 4.12 1h4tD1 GLN 23 HB2 -0.05 -0.05 0.14 -0.04 2.15 2.15 1h4tD1 GLN 23 HB3 -0.10 0.13 0.26 -0.04 2.02 2.26 1h4tD1 GLN 23 HG2 -0.06 0.05 -0.34 -0.04 2.40 2.01 1h4tD1 GLN 23 HG3 -0.03 -0.07 0.03 -0.04 2.39 2.28 1h4tD1 GLN 23 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 1h4tD1 GLN 23 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.59 1h4tD1 LYS 24 H -0.15 0.76 0.10 -0.55 8.42 8.58 1h4tD1 LYS 24 HA -0.09 0.01 0.44 -0.75 4.32 3.92 1h4tD1 LYS 24 HB2 -0.14 0.06 0.12 -0.04 1.87 1.87 1h4tD1 LYS 24 HB3 -0.09 -0.04 0.05 -0.04 1.79 1.67 1h4tD1 LYS 24 HG2 -0.10 0.16 0.13 -0.04 1.46 1.61 1h4tD1 LYS 24 HG3 -0.07 -0.03 -0.01 -0.04 1.46 1.32 1h4tD1 LYS 24 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 1h4tD1 LYS 24 HD3 -0.06 -0.04 -0.02 -0.04 1.68 1.51 1h4tD1 LYS 24 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1h4tD1 LYS 24 HE3 -0.03 0.06 -0.01 -0.04 2.99 2.96 1h4tD1 ALA 25 H -0.14 0.66 -0.19 -0.55 8.40 8.19 1h4tD1 ALA 25 HA -0.14 0.08 0.49 -0.75 4.34 4.01 1h4tD1 ALA 25 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 1h4tD1 GLU 26 H -0.09 0.34 -0.65 -0.55 8.60 7.66 1h4tD1 GLU 26 HA -0.05 0.11 0.33 -0.75 4.29 3.93 1h4tD1 GLU 26 HB2 -0.06 0.14 -0.06 -0.04 2.09 2.07 1h4tD1 GLU 26 HB3 -0.02 -0.16 0.18 -0.04 1.99 1.95 1h4tD1 GLU 26 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1h4tD1 GLU 26 HG3 -0.11 0.19 -0.22 -0.04 2.34 2.16 1h4tD1 LEU 27 H -0.03 0.56 0.04 -0.55 8.37 8.39 1h4tD1 LEU 27 HA 0.11 -0.04 0.66 -0.75 4.35 4.33 1h4tD1 LEU 27 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 1h4tD1 LEU 27 HB3 0.18 -0.08 -0.05 -0.04 1.64 1.65 1h4tD1 LEU 27 HG -0.03 -0.07 -0.01 -0.04 1.64 1.50 1h4tD1 LEU 27 HD13 0.21 0.01 -0.23 -0.04 0.93 0.88 1h4tD1 LEU 27 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.69 1h4tD1 ALA 28 H -0.11 0.39 0.16 -0.55 8.40 8.29 1h4tD1 ALA 28 HA -0.18 0.09 0.87 -0.75 4.34 4.37 1h4tD1 ALA 28 HB3 -0.53 -0.01 -0.05 -0.04 1.41 0.78 1h4tD1 ASP 29 H -0.34 0.36 0.35 -0.55 8.40 8.21 1h4tD1 ASP 29 HA -0.30 0.13 0.52 -0.75 4.63 4.22 1h4tD1 ASP 29 HB2 -0.10 0.09 -0.25 -0.04 2.71 2.40 1h4tD1 ASP 29 HB3 -0.10 -0.02 -0.07 -0.04 2.70 2.47 1h4tD1 TYR 30 H 0.07 0.18 0.17 -0.55 8.29 8.16 1h4tD1 TYR 30 HA -0.09 0.16 1.10 -0.75 4.56 4.98 1h4tD1 TYR 30 HB2 -0.06 -0.02 0.14 -0.04 3.06 3.08 1h4tD1 TYR 30 HB3 -0.06 0.13 0.07 -0.04 2.98 3.09 1h4tD1 TYR 30 HD2 -0.08 0.01 0.04 -0.04 7.15 7.07 1h4tD1 TYR 30 HE2 -0.09 0.05 -0.07 -0.04 6.85 6.70 1h4tD1 GLY 31 H -0.01 0.53 0.22 -0.55 8.43 8.62 1h4tD1 GLY 31 HA2 0.00 0.09 0.48 -0.51 4.01 4.08 1h4tD1 GLY 31 HA3 -0.00 -0.04 0.17 -0.51 4.01 3.64 1h4tD1 PRO 32 HA 0.02 0.09 0.39 -0.51 4.44 4.44 1h4tD1 PRO 32 HB2 0.02 0.02 -0.00 -0.04 2.28 2.27 1h4tD1 PRO 32 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 1h4tD1 PRO 32 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1h4tD1 PRO 32 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1h4tD1 PRO 32 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1h4tD1 PRO 32 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1h4tD1 VAL 33 H 0.02 0.03 -0.24 -0.55 8.24 7.51 1h4tD1 VAL 33 HA 0.05 0.11 0.67 -0.75 4.13 4.20 1h4tD1 VAL 33 HB 0.03 -0.06 0.01 -0.04 2.12 2.06 1h4tD1 VAL 33 HG13 0.10 0.06 -0.08 -0.04 0.97 1.01 1h4tD1 VAL 33 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1h4tD1 ARG 34 H 0.04 0.11 0.18 -0.55 8.46 8.23 1h4tD1 ARG 34 HA -0.00 0.07 0.49 -0.75 4.34 4.14 1h4tD1 ARG 34 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 1h4tD1 ARG 34 HB3 0.04 -0.03 0.19 -0.04 1.80 1.95 1h4tD1 ARG 34 HG2 -0.04 0.11 -0.18 -0.04 1.67 1.52 1h4tD1 ARG 34 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.64 1h4tD1 ARG 34 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 1h4tD1 ARG 34 HD3 0.05 -0.05 0.04 -0.04 3.22 3.22 1h4tD1 GLY 35 H -0.03 0.14 0.21 -0.55 8.43 8.20 1h4tD1 GLY 35 HA2 -0.12 0.03 0.21 -0.51 4.01 3.62 1h4tD1 GLY 35 HA3 -0.31 0.26 0.66 -0.51 4.01 4.10 1h4tD1 THR 36 H -0.05 0.38 -0.17 -0.55 8.28 7.89 1h4tD1 THR 36 HA -0.05 0.07 0.93 -0.75 4.39 4.59 1h4tD1 THR 36 HB -0.06 0.06 -0.15 -0.04 4.32 4.13 1h4tD1 THR 36 HG23 -0.00 0.05 -0.12 -0.04 1.22 1.11 1h4tD1 ILE 37 H -0.01 0.23 0.25 -0.55 8.25 8.16 1h4tD1 ILE 37 HA -0.19 0.16 1.18 -0.75 4.18 4.58 1h4tD1 ILE 37 HB -0.47 0.08 0.12 -0.04 1.89 1.58 1h4tD1 ILE 37 HG12 -0.06 0.03 0.06 -0.04 1.49 1.48 1h4tD1 ILE 37 HG13 -0.22 -0.01 -0.25 -0.04 1.21 0.69 1h4tD1 ILE 37 HG23 -0.35 -0.01 -0.19 -0.04 0.93 0.34 1h4tD1 ILE 37 HD13 -1.05 -0.03 -0.05 -0.04 0.88 -0.29 1h4tD1 VAL 38 H -0.22 0.54 0.19 -0.55 8.24 8.19 1h4tD1 VAL 38 HA -0.06 0.16 0.92 -0.75 4.13 4.40 1h4tD1 VAL 38 HB -0.04 0.04 -0.03 -0.04 2.12 2.05 1h4tD1 VAL 38 HG13 -0.07 -0.00 -0.33 -0.04 0.97 0.53 1h4tD1 VAL 38 HG23 -0.06 0.01 -0.28 -0.04 0.95 0.57 1h4tD1 VAL 39 H -0.05 0.17 0.10 -0.55 8.24 7.91 1h4tD1 VAL 39 HA -0.16 0.15 0.89 -0.75 4.13 4.26 1h4tD1 VAL 39 HB 0.14 -0.04 0.18 -0.04 2.12 2.37 1h4tD1 VAL 39 HG13 0.21 0.05 -0.07 -0.04 0.97 1.12 1h4tD1 VAL 39 HG23 -0.41 -0.01 -0.01 -0.04 0.95 0.47 1h4tD1 ARG 40 H -0.02 0.39 0.14 -0.55 8.46 8.41 1h4tD1 ARG 40 HA 0.01 0.07 0.41 -0.75 4.34 4.07 1h4tD1 ARG 40 HB2 0.04 0.20 -0.15 -0.04 1.90 1.95 1h4tD1 ARG 40 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 1h4tD1 ARG 40 HG2 -0.04 -0.06 -0.22 -0.04 1.67 1.30 1h4tD1 ARG 40 HG3 -0.05 0.01 -0.40 -0.04 1.67 1.20 1h4tD1 ARG 40 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 1h4tD1 ARG 40 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 1h4tD1 PRO 41 HA 0.14 0.04 0.39 -0.51 4.44 4.51 1h4tD1 PRO 41 HB2 0.11 0.00 0.15 -0.04 2.28 2.50 1h4tD1 PRO 41 HB3 0.10 0.04 0.07 -0.04 2.02 2.18 1h4tD1 PRO 41 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1h4tD1 PRO 41 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 1h4tD1 PRO 41 HD2 0.05 0.15 0.20 -0.04 3.68 4.03 1h4tD1 PRO 41 HD3 0.03 0.13 0.20 -0.04 3.65 3.96 1h4tD1 TYR 42 H 0.22 0.20 -0.04 -0.55 8.29 8.11 1h4tD1 TYR 42 HA 0.06 0.02 0.37 -0.75 4.56 4.25 1h4tD1 TYR 42 HB2 0.06 -0.06 0.13 -0.04 3.06 3.15 1h4tD1 TYR 42 HB3 0.03 0.19 0.04 -0.04 2.98 3.20 1h4tD1 TYR 42 HD2 0.05 -0.02 -0.05 -0.04 7.15 7.09 1h4tD1 TYR 42 HE2 0.06 0.02 0.02 -0.04 6.85 6.90 1h4tD1 GLY 43 H 0.15 0.21 -0.11 -0.55 8.43 8.14 1h4tD1 GLY 43 HA2 -0.04 0.04 0.47 -0.51 4.01 3.97 1h4tD1 GLY 43 HA3 0.11 0.16 0.44 -0.51 4.01 4.20 1h4tD1 TYR 44 H 0.24 0.81 -0.05 -0.55 8.29 8.74 1h4tD1 TYR 44 HA 0.21 -0.10 0.34 -0.75 4.56 4.26 1h4tD1 TYR 44 HB2 0.10 0.12 -0.04 -0.04 3.06 3.20 1h4tD1 TYR 44 HB3 0.09 0.08 0.01 -0.04 2.98 3.12 1h4tD1 TYR 44 HD2 0.16 0.01 -0.04 -0.04 7.15 7.23 1h4tD1 TYR 44 HE2 0.21 -0.02 -0.02 -0.04 6.85 6.99 1h4tD1 ALA 45 H 0.08 0.62 -0.33 -0.55 8.40 8.23 1h4tD1 ALA 45 HA -0.02 -0.07 0.40 -0.75 4.34 3.90 1h4tD1 ALA 45 HB3 -0.06 0.06 0.11 -0.04 1.41 1.48 1h4tD1 ILE 46 H -0.09 0.56 -0.08 -0.55 8.25 8.09 1h4tD1 ILE 46 HA -0.07 0.20 0.53 -0.75 4.18 4.08 1h4tD1 ILE 46 HB -0.03 0.01 0.20 -0.04 1.89 2.03 1h4tD1 ILE 46 HG12 -0.20 0.05 0.10 -0.04 1.49 1.40 1h4tD1 ILE 46 HG13 -0.28 0.20 0.21 -0.04 1.21 1.30 1h4tD1 ILE 46 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.89 1h4tD1 ILE 46 HD13 -0.17 -0.02 0.02 -0.04 0.88 0.67 1h4tD1 TRP 47 H 0.15 0.35 -0.05 -0.55 7.97 7.86 1h4tD1 TRP 47 HA -0.02 -0.02 0.38 -0.75 4.62 4.21 1h4tD1 TRP 47 HB2 0.05 -0.03 0.12 -0.04 3.23 3.32 1h4tD1 TRP 47 HB3 -0.38 0.16 0.17 -0.04 3.23 3.13 1h4tD1 TRP 47 HD1 -0.20 0.03 -0.07 -0.04 7.22 6.94 1h4tD1 TRP 47 HE1 0.26 -0.00 -0.04 -0.04 10.20 10.38 1h4tD1 TRP 47 HE3 0.20 0.04 0.02 -0.04 7.59 7.80 1h4tD1 TRP 47 HZ2 0.57 -0.01 -0.14 -0.04 7.44 7.82 1h4tD1 TRP 47 HZ3 0.28 0.11 -0.18 -0.04 7.13 7.29 1h4tD1 TRP 47 HH2 0.37 0.21 -0.15 -0.04 7.19 7.57 1h4tD1 GLU 48 H -0.24 0.70 -0.10 -0.55 8.60 8.41 1h4tD1 GLU 48 HA -0.50 -0.06 0.39 -0.75 4.29 3.36 1h4tD1 GLU 48 HB2 -0.16 0.20 0.13 -0.04 2.09 2.21 1h4tD1 GLU 48 HB3 -0.19 -0.06 0.02 -0.04 1.99 1.71 1h4tD1 GLU 48 HG2 -0.35 -0.10 0.02 -0.04 2.34 1.87 1h4tD1 GLU 48 HG3 -0.38 0.23 -0.04 -0.04 2.34 2.11 1h4tD1 ASN 49 H -0.18 0.53 -0.23 -0.55 8.53 8.11 1h4tD1 ASN 49 HA -0.17 -0.03 0.46 -0.75 4.76 4.26 1h4tD1 ASN 49 HB2 -0.09 0.21 0.25 -0.04 2.88 3.22 1h4tD1 ASN 49 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.70 1h4tD1 ASN 49 HD21 -0.06 -0.12 -0.21 -0.04 7.03 6.60 1h4tD1 ASN 49 HD22 -0.07 0.13 -0.05 -0.04 7.74 7.70 1h4tD1 ILE 50 H -0.23 0.59 -0.03 -0.55 8.25 8.03 1h4tD1 ILE 50 HA -0.26 0.02 0.41 -0.75 4.18 3.60 1h4tD1 ILE 50 HB -0.52 0.13 0.19 -0.04 1.89 1.65 1h4tD1 ILE 50 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 1h4tD1 ILE 50 HG13 0.01 0.23 0.07 -0.04 1.21 1.47 1h4tD1 ILE 50 HG23 -0.36 -0.03 -0.13 -0.04 0.93 0.36 1h4tD1 ILE 50 HD13 0.44 -0.04 -0.11 -0.04 0.88 1.13 1h4tD1 GLN 51 H -0.79 0.69 -0.17 -0.55 8.47 7.66 1h4tD1 GLN 51 HA -1.14 -0.07 0.32 -0.75 4.36 2.71 1h4tD1 GLN 51 HB2 -0.82 0.18 0.23 -0.04 2.15 1.70 1h4tD1 GLN 51 HB3 -0.96 -0.05 -0.02 -0.04 2.02 0.94 1h4tD1 GLN 51 HG2 -2.61 -0.08 0.01 -0.04 2.40 -0.31 1h4tD1 GLN 51 HG3 -1.70 0.03 -0.01 -0.04 2.39 0.66 1h4tD1 GLN 51 HE21 0.08 -0.02 -0.04 -0.04 6.97 6.95 1h4tD1 GLN 51 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1h4tD1 GLN 52 H -0.40 0.64 -0.09 -0.55 8.47 8.07 1h4tD1 GLN 52 HA -0.25 -0.07 0.40 -0.75 4.36 3.69 1h4tD1 GLN 52 HB2 -0.20 0.17 0.19 -0.04 2.15 2.28 1h4tD1 GLN 52 HB3 -0.15 -0.05 0.02 -0.04 2.02 1.79 1h4tD1 GLN 52 HG2 -0.16 -0.09 0.04 -0.04 2.40 2.14 1h4tD1 GLN 52 HG3 -0.26 0.08 0.08 -0.04 2.39 2.26 1h4tD1 GLN 52 HE21 -0.10 -0.02 -0.08 -0.04 6.97 6.73 1h4tD1 GLN 52 HE22 -0.17 -0.01 -0.11 -0.04 7.69 7.36 1h4tD1 VAL 53 H -0.29 0.64 -0.11 -0.55 8.24 7.93 1h4tD1 VAL 53 HA -0.26 0.02 0.49 -0.75 4.13 3.62 1h4tD1 VAL 53 HB -0.39 0.10 0.20 -0.04 2.12 1.99 1h4tD1 VAL 53 HG13 -0.92 -0.02 -0.11 -0.04 0.97 -0.13 1h4tD1 VAL 53 HG23 -0.26 0.04 0.05 -0.04 0.95 0.73 1h4tD1 LEU 54 H -0.30 0.73 0.01 -0.55 8.37 8.27 1h4tD1 LEU 54 HA -0.52 0.01 0.34 -0.75 4.35 3.43 1h4tD1 LEU 54 HB2 0.08 0.10 0.10 -0.04 1.64 1.88 1h4tD1 LEU 54 HB3 -0.67 -0.09 -0.06 -0.04 1.64 0.77 1h4tD1 LEU 54 HG -0.24 0.12 0.04 -0.04 1.64 1.51 1h4tD1 LEU 54 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 1h4tD1 LEU 54 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 1h4tD1 ASP 55 H -0.12 0.76 -0.10 -0.55 8.40 8.39 1h4tD1 ASP 55 HA 0.22 -0.06 0.31 -0.75 4.63 4.34 1h4tD1 ASP 55 HB2 -0.09 0.38 0.16 -0.04 2.71 3.12 1h4tD1 ASP 55 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 1h4tD1 ARG 56 H -0.13 0.59 -0.19 -0.55 8.46 8.18 1h4tD1 ARG 56 HA -0.02 -0.05 0.38 -0.75 4.34 3.91 1h4tD1 ARG 56 HB2 -0.10 0.27 0.23 -0.04 1.90 2.27 1h4tD1 ARG 56 HB3 -0.11 0.10 0.11 -0.04 1.80 1.86 1h4tD1 ARG 56 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 1h4tD1 ARG 56 HG3 -0.03 -0.06 0.07 -0.04 1.67 1.61 1h4tD1 ARG 56 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 1h4tD1 ARG 56 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1h4tD1 MET 57 H -0.22 0.50 -0.32 -0.55 8.47 7.88 1h4tD1 MET 57 HA -0.05 -0.00 0.45 -0.75 4.52 4.16 1h4tD1 MET 57 HB2 -0.36 0.13 0.15 -0.04 2.15 2.02 1h4tD1 MET 57 HB3 -0.14 -0.10 -0.02 -0.04 2.03 1.73 1h4tD1 MET 57 HG2 -0.09 -0.07 -0.02 -0.04 2.63 2.42 1h4tD1 MET 57 HG3 -0.21 0.23 0.02 -0.04 2.56 2.56 1h4tD1 MET 57 HE3 -0.30 0.00 -0.15 -0.04 2.10 1.60 1h4tD1 PHE 58 H -0.18 0.63 -0.05 -0.55 8.34 8.19 1h4tD1 PHE 58 HA -0.12 -0.00 0.35 -0.75 4.62 4.10 1h4tD1 PHE 58 HB2 0.11 0.09 0.06 -0.04 3.15 3.37 1h4tD1 PHE 58 HB3 0.07 -0.09 -0.14 -0.04 3.06 2.87 1h4tD1 PHE 58 HD2 -0.11 -0.02 -0.19 -0.04 7.28 6.92 1h4tD1 PHE 58 HE2 -0.35 -0.04 -0.14 -0.04 7.38 6.82 1h4tD1 PHE 58 HZ 0.20 -0.02 -0.13 -0.04 7.32 7.33 1h4tD1 LYS 59 H 0.17 0.67 -0.12 -0.55 8.42 8.58 1h4tD1 LYS 59 HA 0.19 0.25 0.47 -0.75 4.32 4.47 1h4tD1 LYS 59 HB2 0.13 0.03 0.09 -0.04 1.87 2.07 1h4tD1 LYS 59 HB3 0.07 0.07 0.13 -0.04 1.79 2.02 1h4tD1 LYS 59 HG2 0.07 -0.04 -0.11 -0.04 1.46 1.34 1h4tD1 LYS 59 HG3 0.10 0.03 0.06 -0.04 1.46 1.61 1h4tD1 LYS 59 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.68 1h4tD1 LYS 59 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1h4tD1 LYS 59 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1h4tD1 LYS 59 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 1h4tD1 GLU 60 H 0.07 0.54 -0.07 -0.55 8.60 8.59 1h4tD1 GLU 60 HA 0.04 -0.01 0.37 -0.75 4.29 3.94 1h4tD1 GLU 60 HB2 0.03 0.10 0.05 -0.04 2.09 2.24 1h4tD1 GLU 60 HB3 0.02 -0.09 0.08 -0.04 1.99 1.97 1h4tD1 GLU 60 HG2 0.02 -0.10 0.07 -0.04 2.34 2.28 1h4tD1 GLU 60 HG3 0.02 0.42 0.20 -0.04 2.34 2.93 1h4tD1 THR 61 H 0.17 0.27 -0.81 -0.55 8.28 7.36 1h4tD1 THR 61 HA 0.05 0.12 0.80 -0.75 4.39 4.60 1h4tD1 THR 61 HB 0.15 -0.11 0.15 -0.04 4.32 4.46 1h4tD1 THR 61 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1h4tD1 GLY 62 H 0.08 0.52 -0.34 -0.55 8.43 8.15 1h4tD1 GLY 62 HA2 0.02 -0.00 0.31 -0.51 4.01 3.82 1h4tD1 GLY 62 HA3 -0.07 -0.02 0.39 -0.51 4.01 3.80 1h4tD1 HIS 63 H 0.29 0.53 -0.11 -0.55 8.41 8.57 1h4tD1 HIS 63 HA 0.12 0.22 0.73 -0.75 4.63 4.94 1h4tD1 HIS 63 HB2 0.21 -0.05 -0.21 -0.04 3.26 3.16 1h4tD1 HIS 63 HB3 0.16 -0.06 -0.24 -0.04 3.20 3.02 1h4tD1 HIS 63 HD2 0.44 -0.03 -0.21 -0.04 6.97 7.13 1h4tD1 HIS 63 HE1 -0.11 -0.05 -0.04 -0.04 7.75 7.50 1h4tD1 GLN 64 H 0.19 0.55 0.33 -0.55 8.47 9.00 1h4tD1 GLN 64 HA 0.16 0.13 0.89 -0.75 4.36 4.79 1h4tD1 GLN 64 HB2 0.10 0.00 0.09 -0.04 2.15 2.30 1h4tD1 GLN 64 HB3 0.09 0.03 0.04 -0.04 2.02 2.13 1h4tD1 GLN 64 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 1h4tD1 GLN 64 HG3 0.08 0.08 -0.44 -0.04 2.39 2.07 1h4tD1 GLN 64 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1h4tD1 GLN 64 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.66 1h4tD1 ASN 65 H 0.16 0.12 0.15 -0.55 8.53 8.41 1h4tD1 ASN 65 HA 0.14 0.22 0.81 -0.75 4.76 5.17 1h4tD1 ASN 65 HB2 0.19 -0.03 0.11 -0.04 2.88 3.11 1h4tD1 ASN 65 HB3 0.25 0.05 0.09 -0.04 2.79 3.15 1h4tD1 ASN 65 HD21 0.45 0.01 -0.04 -0.04 7.03 7.41 1h4tD1 ASN 65 HD22 0.27 0.00 0.00 -0.04 7.74 7.97 1h4tD1 ALA 66 H 0.15 0.59 0.48 -0.55 8.40 9.08 1h4tD1 ALA 66 HA 0.08 0.14 0.69 -0.75 4.34 4.49 1h4tD1 ALA 66 HB3 0.07 -0.01 0.00 -0.04 1.41 1.43 1h4tD1 TYR 67 H -0.08 0.22 0.10 -0.55 8.29 7.99 1h4tD1 TYR 67 HA 0.08 0.11 0.82 -0.75 4.56 4.82 1h4tD1 TYR 67 HB2 0.04 0.04 -0.16 -0.04 3.06 2.94 1h4tD1 TYR 67 HB3 -0.03 -0.04 0.08 -0.04 2.98 2.96 1h4tD1 TYR 67 HD2 0.04 0.00 -0.03 -0.04 7.15 7.13 1h4tD1 TYR 67 HE2 0.03 -0.08 -0.01 -0.04 6.85 6.75 1h4tD1 PHE 68 H -0.19 0.14 0.08 -0.55 8.34 7.82 1h4tD1 PHE 68 HA -0.18 0.19 0.83 -0.75 4.62 4.71 1h4tD1 PHE 68 HB2 -0.33 -0.02 0.00 -0.04 3.15 2.76 1h4tD1 PHE 68 HB3 -0.26 0.05 0.03 -0.04 3.06 2.84 1h4tD1 PHE 68 HD2 -0.24 0.01 -0.13 -0.04 7.28 6.88 1h4tD1 PHE 68 HE2 -0.34 0.02 -0.09 -0.04 7.38 6.93 1h4tD1 PHE 68 HZ -0.05 0.04 -0.08 -0.04 7.32 7.19 1h4tD1 PRO 69 HA -0.07 -0.03 0.42 -0.51 4.44 4.24 1h4tD1 PRO 69 HB2 -0.04 0.13 0.04 -0.04 2.28 2.37 1h4tD1 PRO 69 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1h4tD1 PRO 69 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 1h4tD1 PRO 69 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1h4tD1 PRO 69 HD2 0.07 0.08 0.14 -0.04 3.68 3.93 1h4tD1 PRO 69 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 1h4tD1 LEU 70 H -0.15 0.07 0.18 -0.55 8.37 7.92 1h4tD1 LEU 70 HA -0.16 0.15 0.51 -0.75 4.35 4.09 1h4tD1 LEU 70 HB2 -0.19 0.04 0.14 -0.04 1.64 1.58 1h4tD1 LEU 70 HB3 -0.68 -0.08 0.16 -0.04 1.64 0.99 1h4tD1 LEU 70 HG -0.44 -0.04 -0.18 -0.04 1.64 0.94 1h4tD1 LEU 70 HD13 -0.12 0.02 0.03 -0.04 0.93 0.81 1h4tD1 LEU 70 HD23 -0.45 -0.00 -0.03 -0.04 0.89 0.36 1h4tD1 PHE 71 H -0.22 -0.01 -0.01 -0.55 8.34 7.55 1h4tD1 PHE 71 HA -0.08 0.25 0.71 -0.75 4.62 4.75 1h4tD1 PHE 71 HB2 -0.08 -0.03 0.03 -0.04 3.15 3.03 1h4tD1 PHE 71 HB3 -0.10 0.02 -0.09 -0.04 3.06 2.85 1h4tD1 PHE 71 HD2 -0.05 0.05 -0.10 -0.04 7.28 7.14 1h4tD1 PHE 71 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1h4tD1 PHE 71 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 1h4tD1 ILE 72 H 0.04 0.66 0.33 -0.55 8.25 8.72 1h4tD1 ILE 72 HA -0.16 0.21 0.92 -0.75 4.18 4.39 1h4tD1 ILE 72 HB -0.03 0.01 -0.01 -0.04 1.89 1.82 1h4tD1 ILE 72 HG12 -0.06 0.01 -0.14 -0.04 1.49 1.26 1h4tD1 ILE 72 HG13 -0.04 0.06 -0.39 -0.04 1.21 0.80 1h4tD1 ILE 72 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.76 1h4tD1 ILE 72 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 1h4tD1 PRO 73 HA -0.23 0.14 0.52 -0.51 4.44 4.36 1h4tD1 PRO 73 HB2 -0.77 -0.06 0.06 -0.04 2.28 1.47 1h4tD1 PRO 73 HB3 -0.35 0.07 0.06 -0.04 2.02 1.76 1h4tD1 PRO 73 HG2 -1.07 0.08 0.05 -0.04 2.03 1.04 1h4tD1 PRO 73 HG3 -0.45 0.07 0.01 -0.04 2.03 1.62 1h4tD1 PRO 73 HD2 -1.28 0.07 0.18 -0.04 3.68 2.60 1h4tD1 PRO 73 HD3 -0.48 0.21 0.20 -0.04 3.65 3.54 1h4tD1 MET 74 H -0.12 0.47 0.24 -0.55 8.47 8.51 1h4tD1 MET 74 HA -0.03 0.02 0.28 -0.75 4.52 4.05 1h4tD1 MET 74 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 1h4tD1 MET 74 HB3 0.04 0.04 -0.08 -0.04 2.03 1.98 1h4tD1 MET 74 HG2 -0.19 0.15 -0.21 -0.04 2.63 2.34 1h4tD1 MET 74 HG3 -0.20 -0.01 -0.13 -0.04 2.56 2.17 1h4tD1 MET 74 HE3 0.15 0.01 -0.32 -0.04 2.10 1.90 1h4tD1 SER 75 H -0.00 0.05 -0.25 -0.55 8.46 7.71 1h4tD1 SER 75 HA 0.07 0.10 0.30 -0.75 4.49 4.20 1h4tD1 SER 75 HB2 0.12 0.05 -0.02 -0.04 3.95 4.05 1h4tD1 SER 75 HB3 0.05 -0.01 0.06 -0.04 3.93 4.00 1h4tD1 PHE 76 H 0.24 0.46 -0.57 -0.55 8.34 7.91 1h4tD1 PHE 76 HA 0.11 0.05 0.41 -0.75 4.62 4.44 1h4tD1 PHE 76 HB2 0.03 0.31 0.05 -0.04 3.15 3.50 1h4tD1 PHE 76 HB3 0.13 -0.15 -0.06 -0.04 3.06 2.94 1h4tD1 PHE 76 HD2 0.00 -0.11 -0.17 -0.04 7.28 6.96 1h4tD1 PHE 76 HE2 -0.12 -0.01 -0.07 -0.04 7.38 7.14 1h4tD1 PHE 76 HZ -0.60 0.02 -0.02 -0.04 7.32 6.68 1h4tD1 LEU 77 H 0.15 0.69 -0.23 -0.55 8.37 8.44 1h4tD1 LEU 77 HA 0.13 0.16 0.67 -0.75 4.35 4.55 1h4tD1 LEU 77 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 1h4tD1 LEU 77 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 1h4tD1 LEU 77 HG 0.13 -0.01 -0.22 -0.04 1.64 1.50 1h4tD1 LEU 77 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1h4tD1 LEU 77 HD23 0.12 0.02 -0.17 -0.04 0.89 0.81 1h4tD1 PHE 87 HA -0.03 -0.02 0.50 -0.75 4.62 4.31 1h4tD1 PHE 87 HB2 -0.06 -0.03 0.07 -0.04 3.15 3.09 1h4tD1 PHE 87 HB3 -0.04 -0.01 -0.14 -0.04 3.06 2.83 1h4tD1 PHE 87 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1h4tD1 PHE 87 HE2 -0.06 0.00 -0.04 -0.04 7.38 7.23 1h4tD1 PHE 87 HZ -0.07 0.02 -0.04 -0.04 7.32 7.18 1h4tD1 SER 88 H 0.14 0.26 0.06 -0.55 8.46 8.38 1h4tD1 SER 88 HA 0.05 0.07 0.37 -0.75 4.49 4.23 1h4tD1 SER 88 HB2 0.07 0.30 0.34 -0.04 3.95 4.62 1h4tD1 SER 88 HB3 0.07 -0.10 -0.07 -0.04 3.93 3.78 1h4tD1 PRO 89 HA 0.05 0.10 0.44 -0.51 4.44 4.52 1h4tD1 PRO 89 HB2 0.09 0.03 0.05 -0.04 2.28 2.41 1h4tD1 PRO 89 HB3 0.09 0.04 0.06 -0.04 2.02 2.17 1h4tD1 PRO 89 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 1h4tD1 PRO 89 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1h4tD1 PRO 89 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1h4tD1 PRO 89 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 1h4tD1 GLU 90 H 0.08 0.06 -0.12 -0.55 8.60 8.07 1h4tD1 GLU 90 HA 0.16 0.13 0.33 -0.75 4.29 4.16 1h4tD1 GLU 90 HB2 0.08 -0.01 0.10 -0.04 2.09 2.22 1h4tD1 GLU 90 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 1h4tD1 GLU 90 HG2 0.08 0.08 -0.02 -0.04 2.34 2.44 1h4tD1 GLU 90 HG3 0.11 0.02 0.11 -0.04 2.34 2.54 1h4tD1 LEU 91 H 0.05 0.05 -0.42 -0.55 8.37 7.51 1h4tD1 LEU 91 HA 0.04 0.17 0.55 -0.75 4.35 4.36 1h4tD1 LEU 91 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.64 1h4tD1 LEU 91 HB3 -0.08 -0.04 -0.20 -0.04 1.64 1.28 1h4tD1 LEU 91 HG -0.02 -0.01 -0.11 -0.04 1.64 1.47 1h4tD1 LEU 91 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1h4tD1 LEU 91 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 1h4tD1 ALA 92 H -0.00 0.27 0.17 -0.55 8.40 8.29 1h4tD1 ALA 92 HA -0.36 0.14 0.73 -0.75 4.34 4.10 1h4tD1 ALA 92 HB3 0.10 -0.00 0.09 -0.04 1.41 1.55 1h4tD1 VAL 93 H -0.24 0.22 0.03 -0.55 8.24 7.70 1h4tD1 VAL 93 HA -0.21 0.20 1.02 -0.75 4.13 4.38 1h4tD1 VAL 93 HB -0.40 -0.02 0.03 -0.04 2.12 1.69 1h4tD1 VAL 93 HG13 -0.67 0.01 -0.35 -0.04 0.97 -0.08 1h4tD1 VAL 93 HG23 -0.58 0.01 -0.22 -0.04 0.95 0.12 1h4tD1 VAL 94 H -0.18 0.66 0.30 -0.55 8.24 8.47 1h4tD1 VAL 94 HA -0.12 0.06 0.74 -0.75 4.13 4.06 1h4tD1 VAL 94 HB -0.09 0.02 0.03 -0.04 2.12 2.04 1h4tD1 VAL 94 HG13 -0.36 -0.02 0.06 -0.04 0.97 0.61 1h4tD1 VAL 94 HG23 -0.25 -0.01 -0.18 -0.04 0.95 0.47 1h4tD1 THR 95 H -0.15 0.10 0.22 -0.55 8.28 7.90 1h4tD1 THR 95 HA -0.26 0.19 0.94 -0.75 4.39 4.50 1h4tD1 THR 95 HB -0.43 0.01 0.05 -0.04 4.32 3.91 1h4tD1 THR 95 HG23 -0.14 0.04 -0.18 -0.04 1.22 0.89 1h4tD1 HIS 96 H -0.09 0.07 0.16 -0.55 8.41 8.01 1h4tD1 HIS 96 HA -0.06 0.28 1.13 -0.75 4.63 5.23 1h4tD1 HIS 96 HB2 -0.04 -0.02 0.10 -0.04 3.26 3.26 1h4tD1 HIS 96 HB3 -0.03 0.00 -0.10 -0.04 3.20 3.03 1h4tD1 HIS 96 HD2 -0.03 -0.01 -0.23 -0.04 6.97 6.65 1h4tD1 HIS 96 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.67 1h4tD1 ALA 97 H -0.00 0.74 0.28 -0.55 8.40 8.87 1h4tD1 ALA 97 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1h4tD1 ALA 97 HB3 -0.12 0.03 -0.08 -0.04 1.41 1.20 1h4tD1 GLY 98 H -0.01 0.17 0.13 -0.55 8.43 8.18 1h4tD1 GLY 98 HA2 -0.00 0.05 0.33 -0.51 4.01 3.87 1h4tD1 GLY 98 HA3 -0.01 0.11 0.38 -0.51 4.01 3.99 1h4tD1 GLY 99 H 0.00 0.03 -0.27 -0.55 8.43 7.65 1h4tD1 GLY 99 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.71 1h4tD1 GLY 99 HA3 -0.00 0.13 0.50 -0.51 4.01 4.13 1h4tD1 GLU 100 H 0.02 0.30 -0.35 -0.55 8.60 8.01 1h4tD1 GLU 100 HA 0.04 0.14 0.72 -0.75 4.29 4.43 1h4tD1 GLU 100 HB2 0.01 0.03 -0.04 -0.04 2.09 2.05 1h4tD1 GLU 100 HB3 0.01 0.07 -0.19 -0.04 1.99 1.84 1h4tD1 GLU 100 HG2 -0.00 0.07 -0.19 -0.04 2.34 2.17 1h4tD1 GLU 100 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.18 1h4tD1 GLU 101 H 0.08 0.16 0.12 -0.55 8.60 8.41 1h4tD1 GLU 101 HA 0.04 0.14 0.80 -0.75 4.29 4.51 1h4tD1 GLU 101 HB2 0.28 -0.06 0.08 -0.04 2.09 2.35 1h4tD1 GLU 101 HB3 0.06 -0.02 0.14 -0.04 1.99 2.12 1h4tD1 GLU 101 HG2 -0.11 0.18 -0.13 -0.04 2.34 2.24 1h4tD1 GLU 101 HG3 -0.47 -0.00 0.00 -0.04 2.34 1.83 1h4tD1 LEU 102 H -0.15 0.53 0.28 -0.55 8.37 8.48 1h4tD1 LEU 102 HA -0.07 -0.01 0.35 -0.75 4.35 3.87 1h4tD1 LEU 102 HB2 -0.14 0.01 -0.19 -0.04 1.64 1.27 1h4tD1 LEU 102 HB3 -0.12 0.01 -0.11 -0.04 1.64 1.38 1h4tD1 LEU 102 HG -0.15 0.11 -0.21 -0.04 1.64 1.35 1h4tD1 LEU 102 HD13 -0.21 0.02 -0.17 -0.04 0.93 0.52 1h4tD1 LEU 102 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 1h4tD1 GLU 103 H -0.05 0.10 0.15 -0.55 8.60 8.26 1h4tD1 GLU 103 HA -0.03 0.13 0.52 -0.75 4.29 4.16 1h4tD1 GLU 103 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.08 1h4tD1 GLU 103 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1h4tD1 GLU 103 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1h4tD1 GLU 103 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1h4tD1 GLU 104 H -0.07 0.01 -0.21 -0.55 8.60 7.79 1h4tD1 GLU 104 HA -0.04 0.23 0.80 -0.75 4.29 4.52 1h4tD1 GLU 104 HB2 -0.08 -0.05 0.12 -0.04 2.09 2.04 1h4tD1 GLU 104 HB3 -0.07 -0.01 0.05 -0.04 1.99 1.92 1h4tD1 GLU 104 HG2 -0.03 0.08 -0.07 -0.04 2.34 2.28 1h4tD1 GLU 104 HG3 -0.03 -0.11 -0.38 -0.04 2.34 1.77 1h4tD1 PRO 105 HA -0.19 0.07 0.50 -0.51 4.44 4.31 1h4tD1 PRO 105 HB2 -0.39 0.04 -0.10 -0.04 2.28 1.79 1h4tD1 PRO 105 HB3 -0.17 0.03 0.05 -0.04 2.02 1.90 1h4tD1 PRO 105 HG2 -0.11 -0.07 0.01 -0.04 2.03 1.83 1h4tD1 PRO 105 HG3 0.11 0.07 -0.00 -0.04 2.03 2.16 1h4tD1 PRO 105 HD2 -0.01 0.07 0.17 -0.04 3.68 3.87 1h4tD1 PRO 105 HD3 -0.01 0.25 -0.10 -0.04 3.65 3.74 1h4tD1 LEU 106 H -0.25 0.45 0.30 -0.55 8.37 8.33 1h4tD1 LEU 106 HA -0.18 0.15 0.92 -0.75 4.35 4.49 1h4tD1 LEU 106 HB2 -0.39 -0.06 0.08 -0.04 1.64 1.23 1h4tD1 LEU 106 HB3 -0.19 -0.01 -0.03 -0.04 1.64 1.37 1h4tD1 LEU 106 HG -0.25 0.06 -0.06 -0.04 1.64 1.35 1h4tD1 LEU 106 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.35 1h4tD1 LEU 106 HD23 -0.17 0.00 -0.21 -0.04 0.89 0.47 1h4tD1 ALA 107 H -0.09 0.77 0.32 -0.55 8.40 8.85 1h4tD1 ALA 107 HA -0.12 0.15 0.89 -0.75 4.34 4.51 1h4tD1 ALA 107 HB3 -0.06 0.01 -0.07 -0.04 1.41 1.25 1h4tD1 VAL 108 H -0.00 0.53 0.28 -0.55 8.24 8.50 1h4tD1 VAL 108 HA 0.10 0.03 0.61 -0.75 4.13 4.11 1h4tD1 VAL 108 HB 0.04 -0.02 0.21 -0.04 2.12 2.30 1h4tD1 VAL 108 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.81 1h4tD1 VAL 108 HG23 0.12 0.03 0.02 -0.04 0.95 1.08 1h4tD1 ARG 109 H -0.04 0.64 0.33 -0.55 8.46 8.83 1h4tD1 ARG 109 HA -0.03 0.02 0.30 -0.75 4.34 3.88 1h4tD1 ARG 109 HB2 -0.05 -0.11 -0.14 -0.04 1.90 1.56 1h4tD1 ARG 109 HB3 -0.06 0.17 0.10 -0.04 1.80 1.96 1h4tD1 ARG 109 HG2 -0.10 0.00 0.22 -0.04 1.67 1.75 1h4tD1 ARG 109 HG3 -0.12 -0.11 0.09 -0.04 1.67 1.48 1h4tD1 ARG 109 HD2 -0.03 -0.14 -0.14 -0.04 3.22 2.87 1h4tD1 ARG 109 HD3 -0.10 0.19 0.00 -0.04 3.22 3.27 1h4tD1 PRO 110 HA -0.12 0.17 0.61 -0.51 4.44 4.59 1h4tD1 PRO 110 HB2 0.04 -0.04 0.01 -0.04 2.28 2.25 1h4tD1 PRO 110 HB3 0.02 0.17 0.11 -0.04 2.02 2.28 1h4tD1 PRO 110 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 1h4tD1 PRO 110 HG3 0.04 -0.00 0.03 -0.04 2.03 2.06 1h4tD1 PRO 110 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1h4tD1 PRO 110 HD3 -0.00 0.27 0.10 -0.04 3.65 3.97 1h4tD1 THR 111 H 0.03 0.36 0.13 -0.55 8.28 8.24 1h4tD1 THR 111 HA 0.31 0.11 0.33 -0.75 4.39 4.39 1h4tD1 THR 111 HB 0.30 0.21 -0.16 -0.04 4.32 4.62 1h4tD1 THR 111 HG23 0.20 -0.04 -0.17 -0.04 1.22 1.17 1h4tD1 SER 112 H 0.13 0.19 -0.01 -0.55 8.46 8.22 1h4tD1 SER 112 HA -0.14 0.27 0.93 -0.75 4.49 4.79 1h4tD1 SER 112 HB2 -0.41 0.04 -0.03 -0.04 3.95 3.51 1h4tD1 SER 112 HB3 -0.48 -0.05 0.09 -0.04 3.93 3.45 1h4tD1 GLU 113 H -0.10 0.15 -0.24 -0.55 8.60 7.87 1h4tD1 GLU 113 HA -0.58 0.08 0.24 -0.75 4.29 3.27 1h4tD1 GLU 113 HB2 -0.27 0.02 0.01 -0.04 2.09 1.81 1h4tD1 GLU 113 HB3 -1.09 0.05 -0.13 -0.04 1.99 0.79 1h4tD1 GLU 113 HG2 -0.79 0.04 -0.09 -0.04 2.34 1.46 1h4tD1 GLU 113 HG3 -0.28 0.02 -0.05 -0.04 2.34 1.99 1h4tD1 THR 114 H -0.18 0.13 -0.22 -0.55 8.28 7.46 1h4tD1 THR 114 HA -0.98 0.11 0.36 -0.75 4.39 3.14 1h4tD1 THR 114 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 1h4tD1 THR 114 HG23 0.21 0.04 -0.04 -0.04 1.22 1.39 1h4tD1 VAL 115 H -0.13 0.13 -0.10 -0.55 8.24 7.59 1h4tD1 VAL 115 HA 0.11 0.07 0.37 -0.75 4.13 3.92 1h4tD1 VAL 115 HB -0.26 0.03 0.04 -0.04 2.12 1.88 1h4tD1 VAL 115 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1h4tD1 VAL 115 HG23 -0.05 0.02 0.02 -0.04 0.95 0.91 1h4tD1 ILE 116 H -0.72 0.44 -0.24 -0.55 8.25 7.17 1h4tD1 ILE 116 HA -1.09 0.02 0.38 -0.75 4.18 2.74 1h4tD1 ILE 116 HB -1.29 0.09 -0.01 -0.04 1.89 0.64 1h4tD1 ILE 116 HG12 -3.22 -0.03 -0.06 -0.04 1.49 -1.86 1h4tD1 ILE 116 HG13 -1.34 0.09 0.01 -0.04 1.21 -0.07 1h4tD1 ILE 116 HG23 -2.12 -0.01 -0.18 -0.04 0.93 -1.42 1h4tD1 ILE 116 HD13 -1.59 -0.02 -0.16 -0.04 0.88 -0.93 1h4tD1 GLY 117 H -0.69 0.51 -0.23 -0.55 8.43 7.48 1h4tD1 GLY 117 HA2 -0.10 -0.05 0.35 -0.51 4.01 3.71 1h4tD1 GLY 117 HA3 -0.46 0.07 0.28 -0.51 4.01 3.38 1h4tD1 TYR 118 H -0.32 0.74 -0.03 -0.55 8.29 8.13 1h4tD1 TYR 118 HA 0.05 0.09 0.39 -0.75 4.56 4.33 1h4tD1 TYR 118 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 1h4tD1 TYR 118 HB3 -0.04 0.16 0.22 -0.04 2.98 3.28 1h4tD1 TYR 118 HD2 0.08 0.03 -0.05 -0.04 7.15 7.17 1h4tD1 TYR 118 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.87 1h4tD1 MET 119 H -0.21 0.53 -0.16 -0.55 8.47 8.09 1h4tD1 MET 119 HA -0.50 0.01 0.46 -0.75 4.52 3.74 1h4tD1 MET 119 HB2 -0.76 0.09 0.15 -0.04 2.15 1.58 1h4tD1 MET 119 HB3 -1.62 -0.06 0.04 -0.04 2.03 0.34 1h4tD1 MET 119 HG2 -0.04 0.31 0.10 -0.04 2.63 2.96 1h4tD1 MET 119 HG3 -0.01 -0.07 0.00 -0.04 2.56 2.44 1h4tD1 MET 119 HE3 0.05 -0.01 0.02 -0.04 2.10 2.12 1h4tD1 TRP 120 H -0.30 0.69 -0.10 -0.55 7.97 7.71 1h4tD1 TRP 120 HA -0.13 -0.08 0.42 -0.75 4.62 4.08 1h4tD1 TRP 120 HB2 -0.15 0.15 0.16 -0.04 3.23 3.36 1h4tD1 TRP 120 HB3 -0.03 -0.08 -0.04 -0.04 3.23 3.05 1h4tD1 TRP 120 HD1 0.20 -0.02 -0.05 -0.04 7.22 7.31 1h4tD1 TRP 120 HE1 0.23 -0.01 -0.08 -0.04 10.20 10.30 1h4tD1 TRP 120 HE3 -0.11 0.01 -0.14 -0.04 7.59 7.31 1h4tD1 TRP 120 HZ2 -0.02 0.08 -0.27 -0.04 7.44 7.20 1h4tD1 TRP 120 HZ3 -0.10 -0.03 -0.15 -0.04 7.13 6.81 1h4tD1 TRP 120 HH2 -0.06 -0.08 -0.44 -0.04 7.19 6.57 1h4tD1 SER 121 H -0.02 0.49 -0.40 -0.55 8.46 7.99 1h4tD1 SER 121 HA 0.08 -0.01 0.44 -0.75 4.49 4.25 1h4tD1 SER 121 HB2 0.05 0.09 0.12 -0.04 3.95 4.17 1h4tD1 SER 121 HB3 -0.18 0.30 0.24 -0.04 3.93 4.25 1h4tD1 LYS 122 H -0.16 0.29 -0.27 -0.55 8.42 7.72 1h4tD1 LYS 122 HA 0.03 0.20 0.94 -0.75 4.32 4.73 1h4tD1 LYS 122 HB2 0.08 -0.08 0.04 -0.04 1.87 1.87 1h4tD1 LYS 122 HB3 -0.07 -0.04 0.05 -0.04 1.79 1.70 1h4tD1 LYS 122 HG2 -0.30 0.21 0.24 -0.04 1.46 1.57 1h4tD1 LYS 122 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1h4tD1 LYS 122 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.54 1h4tD1 LYS 122 HD3 -0.41 0.05 0.01 -0.04 1.68 1.29 1h4tD1 LYS 122 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.90 1h4tD1 LYS 122 HE3 0.11 -0.03 0.01 -0.04 2.99 3.04 1h4tD1 TRP 123 H 0.10 0.49 0.13 -0.55 7.97 8.15 1h4tD1 TRP 123 HA 0.04 -0.00 0.42 -0.75 4.62 4.32 1h4tD1 TRP 123 HB2 0.21 -0.00 0.09 -0.04 3.23 3.49 1h4tD1 TRP 123 HB3 0.09 -0.06 0.01 -0.04 3.23 3.23 1h4tD1 TRP 123 HD1 0.04 -0.02 -0.09 -0.04 7.22 7.11 1h4tD1 TRP 123 HE1 0.04 -0.04 0.00 -0.04 10.20 10.16 1h4tD1 TRP 123 HE3 0.42 0.01 -0.07 -0.04 7.59 7.90 1h4tD1 TRP 123 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.34 1h4tD1 TRP 123 HZ3 0.29 -0.02 -0.06 -0.04 7.13 7.29 1h4tD1 TRP 123 HH2 -0.17 -0.04 -0.04 -0.04 7.19 6.91 1h4tD1 ILE 124 H 0.22 0.67 -0.07 -0.55 8.25 8.51 1h4tD1 ILE 124 HA 0.07 -0.05 0.72 -0.75 4.18 4.16 1h4tD1 ILE 124 HB 0.07 0.21 0.06 -0.04 1.89 2.19 1h4tD1 ILE 124 HG12 -0.10 0.04 -0.09 -0.04 1.49 1.30 1h4tD1 ILE 124 HG13 0.09 -0.04 -0.01 -0.04 1.21 1.21 1h4tD1 ILE 124 HG23 0.03 -0.01 -0.34 -0.04 0.93 0.57 1h4tD1 ILE 124 HD13 -0.48 -0.04 -0.11 -0.04 0.88 0.21 1h4tD1 ARG 125 H 0.01 -0.09 0.27 -0.55 8.46 8.10 1h4tD1 ARG 125 HA 0.05 0.33 0.98 -0.75 4.34 4.95 1h4tD1 ARG 125 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.86 1h4tD1 ARG 125 HB3 0.00 -0.09 0.04 -0.04 1.80 1.72 1h4tD1 ARG 125 HG2 0.05 0.16 -0.31 -0.04 1.67 1.53 1h4tD1 ARG 125 HG3 0.02 -0.09 -0.03 -0.04 1.67 1.53 1h4tD1 ARG 125 HD2 0.02 -0.16 0.08 -0.04 3.22 3.12 1h4tD1 ARG 125 HD3 0.05 0.44 0.05 -0.04 3.22 3.71 1h4tD1 SER 126 H -0.05 0.06 0.25 -0.55 8.46 8.18 1h4tD1 SER 126 HA 0.17 0.13 0.90 -0.75 4.49 4.94 1h4tD1 SER 126 HB2 -0.17 0.11 0.25 -0.04 3.95 4.10 1h4tD1 SER 126 HB3 -0.10 0.10 -0.12 -0.04 3.93 3.77 1h4tD1 TRP 127 H 0.23 0.45 0.20 -0.55 7.97 8.30 1h4tD1 TRP 127 HA -0.08 0.06 0.34 -0.75 4.62 4.18 1h4tD1 TRP 127 HB2 0.04 0.04 0.06 -0.04 3.23 3.32 1h4tD1 TRP 127 HB3 0.20 -0.09 0.10 -0.04 3.23 3.41 1h4tD1 TRP 127 HD1 0.10 0.24 -0.13 -0.04 7.22 7.40 1h4tD1 TRP 127 HE1 0.03 0.06 -0.01 -0.04 10.20 10.24 1h4tD1 TRP 127 HE3 -0.00 0.04 -0.26 -0.04 7.59 7.32 1h4tD1 TRP 127 HZ2 0.01 0.02 0.00 -0.04 7.44 7.44 1h4tD1 TRP 127 HZ3 -0.00 0.05 -0.03 -0.04 7.13 7.11 1h4tD1 TRP 127 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 1h4tD1 ARG 128 H -1.15 -0.00 -0.35 -0.55 8.46 6.41 1h4tD1 ARG 128 HA -0.74 0.11 0.38 -0.75 4.34 3.34 1h4tD1 ARG 128 HB2 -0.60 -0.07 0.03 -0.04 1.90 1.22 1h4tD1 ARG 128 HB3 -0.47 0.08 -0.01 -0.04 1.80 1.36 1h4tD1 ARG 128 HG2 -1.20 0.04 0.04 -0.04 1.67 0.51 1h4tD1 ARG 128 HG3 -2.26 -0.08 0.04 -0.04 1.67 -0.68 1h4tD1 ARG 128 HD2 -0.43 -0.02 0.01 -0.04 3.22 2.75 1h4tD1 ARG 128 HD3 -0.34 0.04 0.00 -0.04 3.22 2.89 1h4tD1 ASP 129 H -0.23 0.24 -0.34 -0.55 8.40 7.51 1h4tD1 ASP 129 HA -0.13 0.18 0.57 -0.75 4.63 4.49 1h4tD1 ASP 129 HB2 -0.09 0.00 0.09 -0.04 2.71 2.67 1h4tD1 ASP 129 HB3 -0.05 0.07 0.12 -0.04 2.70 2.80 1h4tD1 LEU 130 H -0.12 0.42 -0.50 -0.55 8.37 7.63 1h4tD1 LEU 130 HA -0.20 0.13 0.77 -0.75 4.35 4.30 1h4tD1 LEU 130 HB2 -0.19 0.03 0.03 -0.04 1.64 1.47 1h4tD1 LEU 130 HB3 -0.24 -0.15 0.03 -0.04 1.64 1.24 1h4tD1 LEU 130 HG -0.30 0.05 -0.38 -0.04 1.64 0.97 1h4tD1 LEU 130 HD13 -0.98 -0.05 -0.32 -0.04 0.93 -0.46 1h4tD1 LEU 130 HD23 -0.35 0.07 -0.30 -0.04 0.89 0.27 1h4tD1 PRO 131 HA -0.26 0.05 0.49 -0.51 4.44 4.21 1h4tD1 PRO 131 HB2 -0.31 0.08 -0.00 -0.04 2.28 2.00 1h4tD1 PRO 131 HB3 -0.07 -0.17 0.16 -0.04 2.02 1.89 1h4tD1 PRO 131 HG2 -0.07 0.09 0.01 -0.04 2.03 2.01 1h4tD1 PRO 131 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.04 1h4tD1 PRO 131 HD2 -0.03 0.16 0.39 -0.04 3.68 4.16 1h4tD1 PRO 131 HD3 -0.01 -0.02 0.17 -0.04 3.65 3.75 1h4tD1 GLN 132 H -0.42 0.53 0.34 -0.55 8.47 8.37 1h4tD1 GLN 132 HA -0.05 0.21 0.83 -0.75 4.36 4.59 1h4tD1 GLN 132 HB2 -0.45 0.10 0.11 -0.04 2.15 1.86 1h4tD1 GLN 132 HB3 -0.66 -0.21 0.28 -0.04 2.02 1.38 1h4tD1 GLN 132 HG2 0.40 -0.05 -0.04 -0.04 2.40 2.67 1h4tD1 GLN 132 HG3 0.42 0.01 -0.06 -0.04 2.39 2.72 1h4tD1 GLN 132 HE21 0.38 0.02 -0.03 -0.04 6.97 7.30 1h4tD1 GLN 132 HE22 0.85 -0.05 -0.05 -0.04 7.69 8.40 1h4tD1 LEU 133 H 0.03 0.30 0.08 -0.55 8.37 8.23 1h4tD1 LEU 133 HA 0.15 0.12 1.06 -0.75 4.35 4.92 1h4tD1 LEU 133 HB2 -0.05 0.18 0.23 -0.04 1.64 1.96 1h4tD1 LEU 133 HB3 -0.21 -0.00 -0.03 -0.04 1.64 1.36 1h4tD1 LEU 133 HG -0.09 -0.06 -0.31 -0.04 1.64 1.14 1h4tD1 LEU 133 HD13 -0.20 0.07 -0.04 -0.04 0.93 0.71 1h4tD1 LEU 133 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 1h4tD1 LEU 134 H 0.25 0.70 0.32 -0.55 8.37 9.10 1h4tD1 LEU 134 HA 0.17 0.35 1.17 -0.75 4.35 5.29 1h4tD1 LEU 134 HB2 0.18 0.00 0.09 -0.04 1.64 1.87 1h4tD1 LEU 134 HB3 0.19 -0.03 0.09 -0.04 1.64 1.86 1h4tD1 LEU 134 HG 0.43 -0.10 -0.23 -0.04 1.64 1.70 1h4tD1 LEU 134 HD13 0.56 -0.02 -0.09 -0.04 0.93 1.35 1h4tD1 LEU 134 HD23 0.28 0.03 -0.09 -0.04 0.89 1.07 1h4tD1 ASN 135 H 0.06 0.49 0.40 -0.55 8.53 8.93 1h4tD1 ASN 135 HA -0.42 0.11 0.80 -0.75 4.76 4.50 1h4tD1 ASN 135 HB2 -0.24 0.06 -0.21 -0.04 2.88 2.45 1h4tD1 ASN 135 HB3 -0.01 -0.01 -0.21 -0.04 2.79 2.51 1h4tD1 ASN 135 HD21 -1.16 -0.00 -0.23 -0.04 7.03 5.59 1h4tD1 ASN 135 HD22 -0.02 -0.01 -0.25 -0.04 7.74 7.41 1h4tD1 GLN 136 H -0.43 0.38 0.18 -0.55 8.47 8.06 1h4tD1 GLN 136 HA 0.06 0.20 0.96 -0.75 4.36 4.82 1h4tD1 GLN 136 HB2 0.04 -0.01 -0.19 -0.04 2.15 1.95 1h4tD1 GLN 136 HB3 -0.11 -0.04 0.08 -0.04 2.02 1.91 1h4tD1 GLN 136 HG2 0.15 0.01 -0.39 -0.04 2.40 2.13 1h4tD1 GLN 136 HG3 0.22 0.18 0.17 -0.04 2.39 2.92 1h4tD1 GLN 136 HE21 -0.15 0.07 -0.10 -0.04 6.97 6.75 1h4tD1 GLN 136 HE22 0.06 -0.00 -0.18 -0.04 7.69 7.53 1h4tD1 TRP 137 H 0.33 0.25 0.23 -0.55 7.97 8.23 1h4tD1 TRP 137 HA 0.17 0.22 1.03 -0.75 4.62 5.29 1h4tD1 TRP 137 HB2 0.15 -0.02 0.20 -0.04 3.23 3.52 1h4tD1 TRP 137 HB3 0.20 0.03 0.09 -0.04 3.23 3.52 1h4tD1 TRP 137 HD1 0.11 -0.01 -0.01 -0.04 7.22 7.26 1h4tD1 TRP 137 HE1 0.14 0.01 -0.07 -0.04 10.20 10.23 1h4tD1 TRP 137 HE3 0.29 0.13 -0.00 -0.04 7.59 7.96 1h4tD1 TRP 137 HZ2 -0.08 -0.02 -0.06 -0.04 7.44 7.24 1h4tD1 TRP 137 HZ3 -0.26 0.01 -0.13 -0.04 7.13 6.71 1h4tD1 TRP 137 HH2 -0.25 0.04 -0.09 -0.04 7.19 6.84 1h4tD1 GLY 138 H 0.53 0.59 0.33 -0.55 8.43 9.34 1h4tD1 GLY 138 HA2 0.34 0.04 0.39 -0.51 4.01 4.27 1h4tD1 GLY 138 HA3 0.35 0.07 0.42 -0.51 4.01 4.34 1h4tD1 ASN 139 H 0.12 0.18 0.19 -0.55 8.53 8.48 1h4tD1 ASN 139 HA -0.28 0.32 1.09 -0.75 4.76 5.13 1h4tD1 ASN 139 HB2 -0.23 0.06 0.03 -0.04 2.88 2.70 1h4tD1 ASN 139 HB3 -0.05 -0.07 -0.07 -0.04 2.79 2.56 1h4tD1 ASN 139 HD21 -0.05 -0.04 -0.08 -0.04 7.03 6.83 1h4tD1 ASN 139 HD22 -0.08 0.01 -0.09 -0.04 7.74 7.54 1h4tD1 VAL 140 H -0.79 0.46 0.36 -0.55 8.24 7.72 1h4tD1 VAL 140 HA -0.30 0.19 0.67 -0.75 4.13 3.94 1h4tD1 VAL 140 HB -0.53 0.09 0.01 -0.04 2.12 1.66 1h4tD1 VAL 140 HG13 -0.24 -0.04 -0.45 -0.04 0.97 0.20 1h4tD1 VAL 140 HG23 -1.96 -0.01 -0.17 -0.04 0.95 -1.24 1h4tD1 VAL 141 H -0.22 0.68 0.22 -0.55 8.24 8.36 1h4tD1 VAL 141 HA -0.15 0.34 1.16 -0.75 4.13 4.72 1h4tD1 VAL 141 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 1h4tD1 VAL 141 HG13 0.24 -0.01 -0.21 -0.04 0.97 0.95 1h4tD1 VAL 141 HG23 -0.04 -0.05 -0.27 -0.04 0.95 0.55 1h4tD1 ARG 142 H 0.06 0.74 0.18 -0.55 8.46 8.89 1h4tD1 ARG 142 HA 0.12 0.20 0.87 -0.75 4.34 4.78 1h4tD1 ARG 142 HB2 0.19 0.02 0.17 -0.04 1.90 2.24 1h4tD1 ARG 142 HB3 0.12 -0.02 0.11 -0.04 1.80 1.96 1h4tD1 ARG 142 HG2 0.06 -0.02 0.02 -0.04 1.67 1.69 1h4tD1 ARG 142 HG3 -0.00 -0.06 -0.34 -0.04 1.67 1.23 1h4tD1 ARG 142 HD2 0.21 -0.01 -0.03 -0.04 3.22 3.35 1h4tD1 ARG 142 HD3 0.12 -0.05 -0.01 -0.04 3.22 3.24 1h4tD1 TRP 143 H 0.38 0.61 0.13 -0.55 7.97 8.54 1h4tD1 TRP 143 HA 0.03 -0.13 0.37 -0.75 4.62 4.14 1h4tD1 TRP 143 HB2 0.02 0.14 -0.03 -0.04 3.23 3.32 1h4tD1 TRP 143 HB3 0.03 0.04 -0.04 -0.04 3.23 3.22 1h4tD1 TRP 143 HD1 0.03 -0.06 -0.20 -0.04 7.22 6.95 1h4tD1 TRP 143 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.08 1h4tD1 TRP 143 HE3 0.01 0.02 -0.06 -0.04 7.59 7.51 1h4tD1 TRP 143 HZ2 0.02 -0.03 0.01 -0.04 7.44 7.40 1h4tD1 TRP 143 HZ3 0.01 -0.05 -0.05 -0.04 7.13 7.00 1h4tD1 TRP 143 HH2 0.02 -0.06 -0.02 -0.04 7.19 7.10 1h4tD1 GLU 144 H -0.77 0.19 0.15 -0.55 8.60 7.63 1h4tD1 GLU 144 HA -0.02 0.08 0.69 -0.75 4.29 4.29 1h4tD1 GLU 144 HB2 -0.08 0.30 -0.45 -0.04 2.09 1.82 1h4tD1 GLU 144 HB3 -0.15 -0.09 -0.34 -0.04 1.99 1.37 1h4tD1 GLU 144 HG2 -0.02 -0.12 -0.14 -0.04 2.34 2.02 1h4tD1 GLU 144 HG3 -0.02 0.01 -0.13 -0.04 2.34 2.16 1h4tD1 MET 145 H 0.00 0.12 0.05 -0.55 8.47 8.10 1h4tD1 MET 145 HA -0.03 0.12 0.54 -0.75 4.52 4.40 1h4tD1 MET 145 HB2 0.04 -0.05 0.13 -0.04 2.15 2.23 1h4tD1 MET 145 HB3 0.05 0.00 0.00 -0.04 2.03 2.05 1h4tD1 MET 145 HG2 0.11 -0.00 -0.01 -0.04 2.63 2.69 1h4tD1 MET 145 HG3 0.10 0.01 -0.00 -0.04 2.56 2.63 1h4tD1 MET 145 HE3 0.12 -0.00 -0.03 -0.04 2.10 2.15 1h4tD1 ARG 146 H 0.00 0.08 0.04 -0.55 8.46 8.04 1h4tD1 ARG 146 HA -0.00 0.09 0.69 -0.75 4.34 4.35 1h4tD1 ARG 146 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 1h4tD1 ARG 146 HB3 0.02 0.07 -0.05 -0.04 1.80 1.80 1h4tD1 ARG 146 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 1h4tD1 ARG 146 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.55 1h4tD1 ARG 146 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1h4tD1 ARG 146 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 1h4tD1 THR 147 H 0.01 0.11 0.15 -0.55 8.28 7.99 1h4tD1 THR 147 HA 0.01 0.31 0.63 -0.75 4.39 4.58 1h4tD1 THR 147 HB 0.14 -0.01 0.17 -0.04 4.32 4.58 1h4tD1 THR 147 HG23 0.15 0.02 -0.24 -0.04 1.22 1.11 1h4tD1 ARG 148 H 0.02 0.83 0.21 -0.55 8.46 8.97 1h4tD1 ARG 148 HA 0.10 0.17 0.74 -0.75 4.34 4.59 1h4tD1 ARG 148 HB2 0.08 0.04 -0.18 -0.04 1.90 1.79 1h4tD1 ARG 148 HB3 0.06 -0.08 0.14 -0.04 1.80 1.88 1h4tD1 ARG 148 HG2 0.12 0.01 -0.11 -0.04 1.67 1.64 1h4tD1 ARG 148 HG3 0.18 0.03 -0.00 -0.04 1.67 1.84 1h4tD1 ARG 148 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 1h4tD1 ARG 148 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1h4tD1 PRO 149 HA -0.46 -0.07 0.32 -0.51 4.44 3.71 1h4tD1 PRO 149 HB2 -0.35 0.07 -0.01 -0.04 2.28 1.95 1h4tD1 PRO 149 HB3 -0.82 0.01 -0.04 -0.04 2.02 1.13 1h4tD1 PRO 149 HG2 -0.44 0.08 -0.05 -0.04 2.03 1.57 1h4tD1 PRO 149 HG3 -0.60 0.02 -0.05 -0.04 2.03 1.36 1h4tD1 PRO 149 HD2 0.00 0.14 0.08 -0.04 3.68 3.87 1h4tD1 PRO 149 HD3 0.03 0.19 -0.17 -0.04 3.65 3.66 1h4tD1 PHE 150 H -0.66 0.10 0.05 -0.55 8.34 7.27 1h4tD1 PHE 150 HA -0.40 -0.05 0.24 -0.75 4.62 3.65 1h4tD1 PHE 150 HB2 -0.03 0.26 0.01 -0.04 3.15 3.35 1h4tD1 PHE 150 HB3 -0.09 -0.02 0.12 -0.04 3.06 3.03 1h4tD1 PHE 150 HD2 -0.86 0.05 -0.15 -0.04 7.28 6.27 1h4tD1 PHE 150 HE2 -0.55 -0.01 -0.10 -0.04 7.38 6.68 1h4tD1 PHE 150 HZ -0.32 0.07 -0.14 -0.04 7.32 6.89 1h4tD1 LEU 151 H 0.07 0.48 -0.58 -0.55 8.37 7.79 1h4tD1 LEU 151 HA 0.06 0.15 1.04 -0.75 4.35 4.83 1h4tD1 LEU 151 HB2 0.01 0.04 0.01 -0.04 1.64 1.66 1h4tD1 LEU 151 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.53 1h4tD1 LEU 151 HG 0.04 0.09 -0.20 -0.04 1.64 1.52 1h4tD1 LEU 151 HD13 -0.75 -0.01 -0.07 -0.04 0.93 0.05 1h4tD1 LEU 151 HD23 -0.12 0.03 -0.06 -0.04 0.89 0.70 1h4tD1 ARG 152 H 0.04 0.73 0.14 -0.55 8.46 8.82 1h4tD1 ARG 152 HA 0.00 0.21 0.85 -0.75 4.34 4.64 1h4tD1 ARG 152 HB2 0.04 -0.07 0.06 -0.04 1.90 1.89 1h4tD1 ARG 152 HB3 0.01 0.21 0.16 -0.04 1.80 2.14 1h4tD1 ARG 152 HG2 0.02 0.03 0.07 -0.04 1.67 1.75 1h4tD1 ARG 152 HG3 0.05 0.06 -0.07 -0.04 1.67 1.67 1h4tD1 ARG 152 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1h4tD1 ARG 152 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1h4tD1 THR 153 H 0.00 0.38 0.01 -0.55 8.28 8.13 1h4tD1 THR 153 HA -0.04 0.18 0.69 -0.75 4.39 4.47 1h4tD1 THR 153 HB 0.12 0.05 0.10 -0.04 4.32 4.55 1h4tD1 THR 153 HG23 0.00 -0.05 -0.33 -0.04 1.22 0.81 1h4tD1 SER 154 H -0.17 0.67 0.26 -0.55 8.46 8.67 1h4tD1 SER 154 HA -0.15 0.29 0.39 -0.75 4.49 4.27 1h4tD1 SER 154 HB2 -0.42 -0.02 0.03 -0.04 3.95 3.51 1h4tD1 SER 154 HB3 -0.48 -0.05 -0.05 -0.04 3.93 3.31 1h4tD1 GLU 155 H -0.03 0.10 0.06 -0.55 8.60 8.18 1h4tD1 GLU 155 HA -0.15 0.41 1.11 -0.75 4.29 4.90 1h4tD1 GLU 155 HB2 -0.04 -0.01 -0.02 -0.04 2.09 1.97 1h4tD1 GLU 155 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.95 1h4tD1 GLU 155 HG2 -0.18 0.01 -0.33 -0.04 2.34 1.80 1h4tD1 GLU 155 HG3 -0.16 0.07 -0.02 -0.04 2.34 2.18 1h4tD1 PHE 156 H -0.69 0.53 0.31 -0.55 8.34 7.93 1h4tD1 PHE 156 HA -1.29 0.07 0.66 -0.75 4.62 3.30 1h4tD1 PHE 156 HB2 -1.68 -0.08 0.10 -0.04 3.15 1.46 1h4tD1 PHE 156 HB3 -0.32 0.07 -0.24 -0.04 3.06 2.53 1h4tD1 PHE 156 HD2 -0.46 0.13 -0.30 -0.04 7.28 6.61 1h4tD1 PHE 156 HE2 -0.40 -0.00 -0.12 -0.04 7.38 6.82 1h4tD1 PHE 156 HZ -0.56 0.02 -0.09 -0.04 7.32 6.65 1h4tD1 LEU 157 H -2.69 0.08 0.20 -0.55 8.37 5.41 1h4tD1 LEU 157 HA -0.28 0.27 0.90 -0.75 4.35 4.48 1h4tD1 LEU 157 HB2 -0.61 -0.07 0.13 -0.04 1.64 1.05 1h4tD1 LEU 157 HB3 0.08 0.08 0.11 -0.04 1.64 1.88 1h4tD1 LEU 157 HG -0.09 -0.06 -0.01 -0.04 1.64 1.44 1h4tD1 LEU 157 HD13 0.43 0.01 0.00 -0.04 0.93 1.33 1h4tD1 LEU 157 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 1h4tD1 TRP 158 H 0.57 0.64 0.43 -0.55 7.97 9.05 1h4tD1 TRP 158 HA 0.57 0.10 0.54 -0.75 4.62 5.08 1h4tD1 TRP 158 HB2 0.21 -0.02 -0.07 -0.04 3.23 3.31 1h4tD1 TRP 158 HB3 0.17 0.07 -0.28 -0.04 3.23 3.15 1h4tD1 TRP 158 HD1 0.01 0.17 -0.28 -0.04 7.22 7.08 1h4tD1 TRP 158 HE1 -0.11 -0.01 -0.39 -0.04 10.20 9.66 1h4tD1 TRP 158 HE3 0.20 -0.06 -0.16 -0.04 7.59 7.53 1h4tD1 TRP 158 HZ2 -0.07 -0.13 -0.14 -0.04 7.44 7.05 1h4tD1 TRP 158 HZ3 0.10 -0.02 -0.09 -0.04 7.13 7.08 1h4tD1 TRP 158 HH2 0.01 -0.08 -0.03 -0.04 7.19 7.05 1h4tD1 GLN 159 H -0.07 0.29 0.23 -0.55 8.47 8.38 1h4tD1 GLN 159 HA -0.59 0.33 1.00 -0.75 4.36 4.34 1h4tD1 GLN 159 HB2 -2.48 0.03 0.02 -0.04 2.15 -0.33 1h4tD1 GLN 159 HB3 -0.49 0.04 0.09 -0.04 2.02 1.63 1h4tD1 GLN 159 HG2 -0.87 -0.01 -0.20 -0.04 2.40 1.28 1h4tD1 GLN 159 HG3 -0.75 0.01 -0.11 -0.04 2.39 1.50 1h4tD1 GLN 159 HE21 0.40 -0.01 -0.20 -0.04 6.97 7.11 1h4tD1 GLN 159 HE22 -0.46 -0.02 -0.26 -0.04 7.69 6.92 1h4tD1 GLU 160 H -0.75 0.64 0.31 -0.55 8.60 8.26 1h4tD1 GLU 160 HA -1.04 0.28 1.14 -0.75 4.29 3.92 1h4tD1 GLU 160 HB2 -0.72 -0.02 -0.02 -0.04 2.09 1.29 1h4tD1 GLU 160 HB3 -1.94 0.00 -0.08 -0.04 1.99 -0.07 1h4tD1 GLU 160 HG2 -0.37 0.10 0.02 -0.04 2.34 2.04 1h4tD1 GLU 160 HG3 -0.21 -0.02 0.01 -0.04 2.34 2.08 1h4tD1 GLY 161 H -1.17 0.93 0.42 -0.55 8.43 8.07 1h4tD1 GLY 161 HA2 -1.13 0.14 1.02 -0.51 4.01 3.53 1h4tD1 GLY 161 HA3 -3.44 0.04 0.39 -0.51 4.01 0.49 1h4tD1 HIS 162 H -0.49 0.64 0.18 -0.55 8.41 8.20 1h4tD1 HIS 162 HA -0.38 0.21 1.02 -0.75 4.63 4.73 1h4tD1 HIS 162 HB2 -0.42 -0.03 -0.02 -0.04 3.26 2.75 1h4tD1 HIS 162 HB3 -0.38 0.02 -0.03 -0.04 3.20 2.77 1h4tD1 HIS 162 HD2 -0.55 0.14 -0.41 -0.04 6.97 6.12 1h4tD1 HIS 162 HE1 -0.35 -0.15 -0.19 -0.04 7.75 7.02 1h4tD1 THR 163 H 0.24 0.52 0.36 -0.55 8.28 8.85 1h4tD1 THR 163 HA 0.22 0.41 1.10 -0.75 4.39 5.37 1h4tD1 THR 163 HB 0.01 0.07 0.12 -0.04 4.32 4.49 1h4tD1 THR 163 HG23 0.46 -0.03 -0.20 -0.04 1.22 1.41 1h4tD1 ALA 164 H -0.52 0.56 0.42 -0.55 8.40 8.32 1h4tD1 ALA 164 HA -0.31 0.15 0.85 -0.75 4.34 4.28 1h4tD1 ALA 164 HB3 -1.27 0.01 -0.01 -0.04 1.41 0.11 1h4tD1 HIS 165 H 0.02 0.56 0.28 -0.55 8.41 8.73 1h4tD1 HIS 165 HA -0.13 0.15 1.00 -0.75 4.63 4.89 1h4tD1 HIS 165 HB2 0.06 0.09 0.02 -0.04 3.26 3.40 1h4tD1 HIS 165 HB3 -0.02 -0.18 0.06 -0.04 3.20 3.02 1h4tD1 HIS 165 HD2 0.08 0.13 -0.19 -0.04 6.97 6.95 1h4tD1 HIS 165 HE1 0.02 0.09 -0.11 -0.04 7.75 7.70 1h4tD1 ALA 166 H -0.03 0.13 0.16 -0.55 8.40 8.11 1h4tD1 ALA 166 HA -0.38 0.17 0.50 -0.75 4.34 3.88 1h4tD1 ALA 166 HB3 -0.09 0.00 0.07 -0.04 1.41 1.35 1h4tD1 THR 167 H 0.05 0.01 0.07 -0.55 8.28 7.87 1h4tD1 THR 167 HA 0.01 0.35 0.93 -0.75 4.39 4.93 1h4tD1 THR 167 HB -0.04 -0.07 0.16 -0.04 4.32 4.32 1h4tD1 THR 167 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 1h4tD1 ARG 168 H -0.27 0.22 0.16 -0.55 8.46 8.01 1h4tD1 ARG 168 HA -0.37 0.13 0.46 -0.75 4.34 3.80 1h4tD1 ARG 168 HB2 -0.42 0.09 0.11 -0.04 1.90 1.63 1h4tD1 ARG 168 HB3 -0.15 -0.00 0.11 -0.04 1.80 1.72 1h4tD1 ARG 168 HG2 -0.18 -0.03 -0.12 -0.04 1.67 1.29 1h4tD1 ARG 168 HG3 0.21 -0.01 0.05 -0.04 1.67 1.88 1h4tD1 ARG 168 HD2 0.10 0.04 0.01 -0.04 3.22 3.33 1h4tD1 ARG 168 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1h4tD1 GLU 169 H -0.11 0.08 -0.06 -0.55 8.60 7.97 1h4tD1 GLU 169 HA -0.11 0.13 0.40 -0.75 4.29 3.95 1h4tD1 GLU 169 HB2 -0.06 -0.07 0.09 -0.04 2.09 2.01 1h4tD1 GLU 169 HB3 -0.07 0.10 -0.03 -0.04 1.99 1.96 1h4tD1 GLU 169 HG2 -0.04 0.09 0.02 -0.04 2.34 2.37 1h4tD1 GLU 169 HG3 -0.06 0.06 0.02 -0.04 2.34 2.33 1h4tD1 GLU 170 H -0.08 0.04 -0.19 -0.55 8.60 7.83 1h4tD1 GLU 170 HA -0.11 0.11 0.31 -0.75 4.29 3.85 1h4tD1 GLU 170 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.09 1h4tD1 GLU 170 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 1h4tD1 GLU 170 HG2 0.02 0.05 -0.07 -0.04 2.34 2.31 1h4tD1 GLU 170 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1h4tD1 ALA 171 H -0.16 0.20 -0.58 -0.55 8.40 7.31 1h4tD1 ALA 171 HA -0.71 0.09 0.37 -0.75 4.34 3.34 1h4tD1 ALA 171 HB3 0.18 0.05 -0.05 -0.04 1.41 1.55 1h4tD1 GLU 172 H -0.20 0.53 0.01 -0.55 8.60 8.39 1h4tD1 GLU 172 HA -0.12 -0.00 0.42 -0.75 4.29 3.83 1h4tD1 GLU 172 HB2 -0.16 0.06 0.13 -0.04 2.09 2.08 1h4tD1 GLU 172 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.91 1h4tD1 GLU 172 HG2 -0.88 -0.08 0.05 -0.04 2.34 1.38 1h4tD1 GLU 172 HG3 -0.52 0.24 0.11 -0.04 2.34 2.12 1h4tD1 GLU 173 H -0.14 0.53 -0.28 -0.55 8.60 8.16 1h4tD1 GLU 173 HA -0.09 0.02 0.41 -0.75 4.29 3.88 1h4tD1 GLU 173 HB2 -0.11 0.12 0.08 -0.04 2.09 2.14 1h4tD1 GLU 173 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.85 1h4tD1 GLU 173 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.17 1h4tD1 GLU 173 HG3 -0.09 0.16 -0.04 -0.04 2.34 2.32 1h4tD1 GLU 174 H -0.16 0.41 -0.20 -0.55 8.60 8.10 1h4tD1 GLU 174 HA -0.08 0.05 0.36 -0.75 4.29 3.87 1h4tD1 GLU 174 HB2 -0.07 0.05 0.10 -0.04 2.09 2.12 1h4tD1 GLU 174 HB3 -0.09 0.13 0.17 -0.04 1.99 2.17 1h4tD1 GLU 174 HG2 0.48 -0.04 -0.09 -0.04 2.34 2.65 1h4tD1 GLU 174 HG3 0.17 -0.04 -0.31 -0.04 2.34 2.11 1h4tD1 VAL 175 H -0.02 0.48 -0.22 -0.55 8.24 7.93 1h4tD1 VAL 175 HA -0.00 0.00 0.25 -0.75 4.13 3.63 1h4tD1 VAL 175 HB 0.08 0.18 0.11 -0.04 2.12 2.45 1h4tD1 VAL 175 HG13 0.20 -0.04 -0.29 -0.04 0.97 0.81 1h4tD1 VAL 175 HG23 0.15 0.08 -0.08 -0.04 0.95 1.06 1h4tD1 ARG 176 H -0.06 0.44 -0.18 -0.55 8.46 8.11 1h4tD1 ARG 176 HA -0.03 0.00 0.49 -0.75 4.34 4.04 1h4tD1 ARG 176 HB2 -0.10 0.12 0.11 -0.04 1.90 1.98 1h4tD1 ARG 176 HB3 -0.12 -0.02 -0.01 -0.04 1.80 1.60 1h4tD1 ARG 176 HG2 -0.06 0.02 0.02 -0.04 1.67 1.60 1h4tD1 ARG 176 HG3 -0.20 0.00 -0.00 -0.04 1.67 1.43 1h4tD1 ARG 176 HD2 -0.17 -0.02 0.01 -0.04 3.22 3.00 1h4tD1 ARG 176 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1h4tD1 ARG 177 H -0.13 0.59 -0.15 -0.55 8.46 8.22 1h4tD1 ARG 177 HA -0.12 -0.00 0.37 -0.75 4.34 3.84 1h4tD1 ARG 177 HB2 -0.10 0.00 0.08 -0.04 1.90 1.84 1h4tD1 ARG 177 HB3 -0.16 0.11 0.17 -0.04 1.80 1.88 1h4tD1 ARG 177 HG2 -0.15 -0.00 -0.26 -0.04 1.67 1.22 1h4tD1 ARG 177 HG3 -0.08 -0.04 0.01 -0.04 1.67 1.51 1h4tD1 ARG 177 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.14 1h4tD1 ARG 177 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.19 1h4tD1 MET 178 H -0.39 0.60 -0.21 -0.55 8.47 7.92 1h4tD1 MET 178 HA -0.64 0.08 0.42 -0.75 4.52 3.62 1h4tD1 MET 178 HB2 -0.90 0.07 0.04 -0.04 2.15 1.32 1h4tD1 MET 178 HB3 -1.44 -0.05 -0.05 -0.04 2.03 0.44 1h4tD1 MET 178 HG2 -1.08 0.14 -0.07 -0.04 2.63 1.58 1h4tD1 MET 178 HG3 -3.78 -0.05 -0.10 -0.04 2.56 -1.41 1h4tD1 MET 178 HE3 -1.26 0.00 -0.10 -0.04 2.10 0.70 1h4tD1 LEU 179 H -0.22 0.47 -0.13 -0.55 8.37 7.93 1h4tD1 LEU 179 HA -0.03 0.01 0.28 -0.75 4.35 3.85 1h4tD1 LEU 179 HB2 0.04 0.07 0.08 -0.04 1.64 1.80 1h4tD1 LEU 179 HB3 0.05 0.07 0.06 -0.04 1.64 1.79 1h4tD1 LEU 179 HG 0.15 -0.02 -0.17 -0.04 1.64 1.55 1h4tD1 LEU 179 HD13 0.18 -0.03 -0.27 -0.04 0.93 0.77 1h4tD1 LEU 179 HD23 0.27 0.03 -0.03 -0.04 0.89 1.12 1h4tD1 SER 180 H -0.10 0.69 -0.28 -0.55 8.46 8.22 1h4tD1 SER 180 HA 0.02 -0.04 0.35 -0.75 4.49 4.06 1h4tD1 SER 180 HB2 -0.08 0.23 0.14 -0.04 3.95 4.20 1h4tD1 SER 180 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.78 1h4tD1 ILE 181 H -0.20 0.40 -0.31 -0.55 8.25 7.60 1h4tD1 ILE 181 HA -0.06 0.03 0.40 -0.75 4.18 3.79 1h4tD1 ILE 181 HB -0.32 0.11 0.15 -0.04 1.89 1.79 1h4tD1 ILE 181 HG12 -0.09 -0.03 -0.02 -0.04 1.49 1.31 1h4tD1 ILE 181 HG13 -0.13 0.09 0.01 -0.04 1.21 1.13 1h4tD1 ILE 181 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.57 1h4tD1 ILE 181 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 1h4tD1 TYR 182 H -0.15 0.53 -0.18 -0.55 8.29 7.93 1h4tD1 TYR 182 HA -0.02 0.02 0.34 -0.75 4.56 4.14 1h4tD1 TYR 182 HB2 0.03 0.15 0.12 -0.04 3.06 3.33 1h4tD1 TYR 182 HB3 0.08 -0.05 -0.08 -0.04 2.98 2.88 1h4tD1 TYR 182 HD2 0.02 -0.06 -0.16 -0.04 7.15 6.91 1h4tD1 TYR 182 HE2 0.19 0.07 -0.07 -0.04 6.85 6.99 1h4tD1 ALA 183 H 0.14 0.73 -0.13 -0.55 8.40 8.59 1h4tD1 ALA 183 HA 0.18 -0.01 0.31 -0.75 4.34 4.06 1h4tD1 ALA 183 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1h4tD1 ARG 184 H 0.08 0.71 -0.20 -0.55 8.46 8.50 1h4tD1 ARG 184 HA 0.10 -0.08 0.36 -0.75 4.34 3.96 1h4tD1 ARG 184 HB2 0.04 0.01 0.10 -0.04 1.90 2.01 1h4tD1 ARG 184 HB3 0.04 0.14 0.13 -0.04 1.80 2.07 1h4tD1 ARG 184 HG2 0.19 0.02 -0.19 -0.04 1.67 1.65 1h4tD1 ARG 184 HG3 0.09 -0.08 0.05 -0.04 1.67 1.68 1h4tD1 ARG 184 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1h4tD1 ARG 184 HD3 0.04 0.03 -0.04 -0.04 3.22 3.20 1h4tD1 LEU 185 H 0.10 0.53 -0.30 -0.55 8.37 8.14 1h4tD1 LEU 185 HA 0.09 0.01 0.35 -0.75 4.35 4.05 1h4tD1 LEU 185 HB2 -0.10 0.00 0.06 -0.04 1.64 1.56 1h4tD1 LEU 185 HB3 0.01 0.15 0.16 -0.04 1.64 1.92 1h4tD1 LEU 185 HG -0.08 -0.01 -0.26 -0.04 1.64 1.24 1h4tD1 LEU 185 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 1h4tD1 LEU 185 HD23 -0.69 -0.02 -0.04 -0.04 0.89 0.10 1h4tD1 ALA 186 H 0.25 0.58 -0.09 -0.55 8.40 8.59 1h4tD1 ALA 186 HA 0.53 -0.03 0.34 -0.75 4.34 4.43 1h4tD1 ALA 186 HB3 0.29 0.04 0.06 -0.04 1.41 1.75 1h4tD1 ARG 187 H 0.18 0.65 -0.02 -0.55 8.46 8.72 1h4tD1 ARG 187 HA 0.13 0.06 0.29 -0.75 4.34 4.07 1h4tD1 ARG 187 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 1h4tD1 ARG 187 HB3 -0.12 -0.04 -0.05 -0.04 1.80 1.55 1h4tD1 ARG 187 HG2 0.18 -0.04 -0.02 -0.04 1.67 1.75 1h4tD1 ARG 187 HG3 0.17 0.07 0.06 -0.04 1.67 1.92 1h4tD1 ARG 187 HD2 0.09 0.00 -0.13 -0.04 3.22 3.14 1h4tD1 ARG 187 HD3 0.06 -0.03 -0.04 -0.04 3.22 3.17 1h4tD1 GLU 188 H 0.10 0.36 0.08 -0.55 8.60 8.60 1h4tD1 GLU 188 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1h4tD1 GLU 188 HB2 0.10 0.19 0.09 -0.04 2.09 2.42 1h4tD1 GLU 188 HB3 -0.28 -0.04 0.08 -0.04 1.99 1.71 1h4tD1 GLU 188 HG2 -0.07 -0.03 0.02 -0.04 2.34 2.22 1h4tD1 GLU 188 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 1h4tD1 TYR 189 H 0.33 0.38 -0.32 -0.55 8.29 8.14 1h4tD1 TYR 189 HA 0.04 0.19 1.13 -0.75 4.56 5.16 1h4tD1 TYR 189 HB2 0.09 0.15 0.12 -0.04 3.06 3.37 1h4tD1 TYR 189 HB3 0.06 -0.01 -0.09 -0.04 2.98 2.90 1h4tD1 TYR 189 HD2 -0.01 0.16 -0.06 -0.04 7.15 7.20 1h4tD1 TYR 189 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.68 1h4tD1 ALA 190 H 0.37 0.46 0.13 -0.55 8.40 8.81 1h4tD1 ALA 190 HA 0.28 0.13 0.79 -0.75 4.34 4.78 1h4tD1 ALA 190 HB3 0.31 -0.01 0.08 -0.04 1.41 1.74 1h4tD1 ALA 191 H 0.32 0.15 -0.19 -0.55 8.40 8.13 1h4tD1 ALA 191 HA 0.12 0.15 0.32 -0.75 4.34 4.18 1h4tD1 ALA 191 HB3 -0.21 -0.00 -0.02 -0.04 1.41 1.14 1h4tD1 ILE 192 H 0.27 0.59 -0.22 -0.55 8.25 8.35 1h4tD1 ILE 192 HA 0.13 0.25 0.82 -0.75 4.18 4.63 1h4tD1 ILE 192 HB 0.09 -0.13 -0.02 -0.04 1.89 1.79 1h4tD1 ILE 192 HG12 -0.19 0.08 -0.16 -0.04 1.49 1.17 1h4tD1 ILE 192 HG13 0.12 0.20 -0.36 -0.04 1.21 1.14 1h4tD1 ILE 192 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.63 1h4tD1 ILE 192 HD13 -0.32 -0.05 -0.19 -0.04 0.88 0.28 1h4tD1 PRO 193 HA 0.34 -0.01 0.49 -0.51 4.44 4.76 1h4tD1 PRO 193 HB2 0.05 0.00 -0.04 -0.04 2.28 2.26 1h4tD1 PRO 193 HB3 -0.16 -0.00 0.02 -0.04 2.02 1.84 1h4tD1 PRO 193 HG2 0.03 -0.01 0.05 -0.04 2.03 2.05 1h4tD1 PRO 193 HG3 -0.11 0.07 -0.26 -0.04 2.03 1.68 1h4tD1 PRO 193 HD2 0.01 0.15 0.23 -0.04 3.68 4.03 1h4tD1 PRO 193 HD3 -0.08 0.20 0.03 -0.04 3.65 3.76 1h4tD1 VAL 194 H 0.17 0.17 0.19 -0.55 8.24 8.22 1h4tD1 VAL 194 HA 0.12 0.35 0.77 -0.75 4.13 4.62 1h4tD1 VAL 194 HB 0.11 -0.15 -0.15 -0.04 2.12 1.89 1h4tD1 VAL 194 HG13 0.14 0.04 -0.46 -0.04 0.97 0.65 1h4tD1 VAL 194 HG23 0.14 -0.02 -0.14 -0.04 0.95 0.89 1h4tD1 ILE 195 H 0.05 0.40 0.25 -0.55 8.25 8.40 1h4tD1 ILE 195 HA -0.01 0.15 0.94 -0.75 4.18 4.51 1h4tD1 ILE 195 HB -0.12 -0.05 0.09 -0.04 1.89 1.76 1h4tD1 ILE 195 HG12 -0.10 0.03 -0.08 -0.04 1.49 1.30 1h4tD1 ILE 195 HG13 -0.04 0.03 -0.31 -0.04 1.21 0.85 1h4tD1 ILE 195 HG23 -0.17 -0.01 -0.20 -0.04 0.93 0.51 1h4tD1 ILE 195 HD13 -0.55 -0.00 -0.11 -0.04 0.88 0.18 1h4tD1 GLU 196 H -0.01 0.15 0.19 -0.55 8.60 8.39 1h4tD1 GLU 196 HA -0.07 0.44 1.01 -0.75 4.29 4.92 1h4tD1 GLU 196 HB2 0.24 -0.08 0.14 -0.04 2.09 2.36 1h4tD1 GLU 196 HB3 0.30 -0.00 0.07 -0.04 1.99 2.31 1h4tD1 GLU 196 HG2 0.12 0.05 -0.11 -0.04 2.34 2.36 1h4tD1 GLU 196 HG3 0.10 0.01 -0.04 -0.04 2.34 2.37 1h4tD1 GLY 197 H -0.48 0.45 0.38 -0.55 8.43 8.24 1h4tD1 GLY 197 HA2 -2.24 0.01 0.42 -0.51 4.01 1.68 1h4tD1 GLY 197 HA3 -0.63 0.08 0.17 -0.51 4.01 3.13 1h4tD1 LEU 198 H -0.31 0.49 0.22 -0.55 8.37 8.22 1h4tD1 LEU 198 HA -0.02 0.20 0.88 -0.75 4.35 4.66 1h4tD1 LEU 198 HB2 -0.04 0.01 0.16 -0.04 1.64 1.72 1h4tD1 LEU 198 HB3 0.02 0.19 0.04 -0.04 1.64 1.84 1h4tD1 LEU 198 HG -0.04 -0.02 0.02 -0.04 1.64 1.55 1h4tD1 LEU 198 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1h4tD1 LEU 198 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.06 1h4tD1 LYS 199 H 0.07 0.49 0.32 -0.55 8.42 8.75 1h4tD1 LYS 199 HA -0.04 0.14 0.46 -0.75 4.32 4.12 1h4tD1 LYS 199 HB2 0.13 -0.12 -0.03 -0.04 1.87 1.81 1h4tD1 LYS 199 HB3 0.07 -0.01 -0.25 -0.04 1.79 1.56 1h4tD1 LYS 199 HG2 0.07 -0.01 -0.17 -0.04 1.46 1.31 1h4tD1 LYS 199 HG3 0.14 -0.01 -0.11 -0.04 1.46 1.44 1h4tD1 LYS 199 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.62 1h4tD1 LYS 199 HD3 -0.01 0.18 -0.09 -0.04 1.68 1.72 1h4tD1 LYS 199 HE2 0.06 -0.07 -0.08 -0.04 2.99 2.85 1h4tD1 LYS 199 HE3 0.10 -0.03 -0.05 -0.04 2.99 2.97 1h4tD1 THR 200 H -0.05 0.15 -0.00 -0.55 8.28 7.83 1h4tD1 THR 200 HA 0.04 0.17 0.50 -0.75 4.39 4.35 1h4tD1 THR 200 HB 0.06 -0.07 0.07 -0.04 4.32 4.34 1h4tD1 THR 200 HG23 -0.24 0.03 -0.08 -0.04 1.22 0.89 1h4tD1 GLU 201 H 0.13 0.16 0.14 -0.55 8.60 8.48 1h4tD1 GLU 201 HA 0.11 0.15 0.34 -0.75 4.29 4.14 1h4tD1 GLU 201 HB2 0.11 -0.01 0.19 -0.04 2.09 2.35 1h4tD1 GLU 201 HB3 0.08 -0.04 0.05 -0.04 1.99 2.04 1h4tD1 GLU 201 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 1h4tD1 GLU 201 HG3 0.08 0.05 0.03 -0.04 2.34 2.45 1h4tD1 LYS 202 H 0.06 -0.02 -0.25 -0.55 8.42 7.65 1h4tD1 LYS 202 HA 0.05 0.10 0.38 -0.75 4.32 4.09 1h4tD1 LYS 202 HB2 0.05 -0.08 0.07 -0.04 1.87 1.86 1h4tD1 LYS 202 HB3 0.03 -0.11 0.01 -0.04 1.79 1.68 1h4tD1 LYS 202 HG2 0.03 0.10 -0.39 -0.04 1.46 1.16 1h4tD1 LYS 202 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1h4tD1 LYS 202 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1h4tD1 LYS 202 HD3 0.02 -0.07 -0.11 -0.04 1.68 1.48 1h4tD1 LYS 202 HE2 0.05 0.03 -0.05 -0.04 2.99 2.98 1h4tD1 LYS 202 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.87 1h4tD1 GLU 203 H 0.05 0.12 -0.44 -0.55 8.60 7.78 1h4tD1 GLU 203 HA 0.06 0.24 0.77 -0.75 4.29 4.61 1h4tD1 GLU 203 HB2 0.02 -0.21 0.04 -0.04 2.09 1.89 1h4tD1 GLU 203 HB3 0.05 0.07 0.11 -0.04 1.99 2.17 1h4tD1 GLU 203 HG2 -0.00 -0.20 -0.14 -0.04 2.34 1.95 1h4tD1 GLU 203 HG3 -0.03 0.13 0.01 -0.04 2.34 2.41 1h4tD1 LYS 204 H 0.10 0.28 -0.34 -0.55 8.42 7.90 1h4tD1 LYS 204 HA 0.20 0.03 0.46 -0.75 4.32 4.26 1h4tD1 LYS 204 HB2 0.22 -0.18 -0.04 -0.04 1.87 1.83 1h4tD1 LYS 204 HB3 0.17 -0.02 -0.09 -0.04 1.79 1.81 1h4tD1 LYS 204 HG2 0.10 0.31 0.02 -0.04 1.46 1.85 1h4tD1 LYS 204 HG3 0.10 0.10 -0.42 -0.04 1.46 1.20 1h4tD1 LYS 204 HD2 0.16 -0.01 -0.40 -0.04 1.69 1.40 1h4tD1 LYS 204 HD3 0.16 -0.09 -0.09 -0.04 1.68 1.62 1h4tD1 LYS 204 HE2 0.08 -0.06 0.01 -0.04 2.99 2.98 1h4tD1 LYS 204 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1h4tD1 PHE 205 H 0.33 -0.01 0.03 -0.55 8.34 8.13 1h4tD1 PHE 205 HA 0.01 0.10 0.39 -0.75 4.62 4.36 1h4tD1 PHE 205 HB2 -0.42 0.01 0.03 -0.04 3.15 2.74 1h4tD1 PHE 205 HB3 -0.33 -0.10 -0.04 -0.04 3.06 2.55 1h4tD1 PHE 205 HD2 -0.13 -0.03 -0.13 -0.04 7.28 6.94 1h4tD1 PHE 205 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 1h4tD1 PHE 205 HZ 0.03 -0.08 -0.08 -0.04 7.32 7.15 1h4tD1 ALA 206 H -0.54 0.12 0.12 -0.55 8.40 7.55 1h4tD1 ALA 206 HA -0.13 0.10 0.44 -0.75 4.34 3.99 1h4tD1 ALA 206 HB3 -0.25 0.02 0.08 -0.04 1.41 1.21 1h4tD1 GLY 207 H -0.08 0.19 0.13 -0.55 8.43 8.12 1h4tD1 GLY 207 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 1h4tD1 GLY 207 HA3 -0.04 0.11 0.53 -0.51 4.01 4.11 1h4tD1 ALA 208 H 0.08 0.39 -0.60 -0.55 8.40 7.72 1h4tD1 ALA 208 HA 0.15 0.05 0.63 -0.75 4.34 4.42 1h4tD1 ALA 208 HB3 0.26 0.02 -0.12 -0.04 1.41 1.53 1h4tD1 VAL 209 H -0.05 0.53 0.35 -0.55 8.24 8.52 1h4tD1 VAL 209 HA 0.07 0.10 0.59 -0.75 4.13 4.15 1h4tD1 VAL 209 HB 0.12 -0.01 0.08 -0.04 2.12 2.26 1h4tD1 VAL 209 HG13 -0.23 0.02 -0.11 -0.04 0.97 0.60 1h4tD1 VAL 209 HG23 0.28 -0.03 -0.09 -0.04 0.95 1.07 1h4tD1 TYR 210 H 0.05 0.28 0.25 -0.55 8.29 8.31 1h4tD1 TYR 210 HA 0.18 0.17 0.53 -0.75 4.56 4.69 1h4tD1 TYR 210 HB2 0.18 0.04 0.09 -0.04 3.06 3.32 1h4tD1 TYR 210 HB3 0.18 0.09 -0.16 -0.04 2.98 3.06 1h4tD1 TYR 210 HD2 0.22 0.03 -0.33 -0.04 7.15 7.04 1h4tD1 TYR 210 HE2 0.05 0.01 -0.04 -0.04 6.85 6.84 1h4tD1 THR 211 H 0.35 0.25 0.16 -0.55 8.28 8.49 1h4tD1 THR 211 HA 0.41 0.16 1.13 -0.75 4.39 5.35 1h4tD1 THR 211 HB 0.27 0.00 0.13 -0.04 4.32 4.69 1h4tD1 THR 211 HG23 0.30 0.07 -0.11 -0.04 1.22 1.43 1h4tD1 THR 212 H 0.22 0.74 0.43 -0.55 8.28 9.12 1h4tD1 THR 212 HA 0.14 0.20 0.95 -0.75 4.39 4.93 1h4tD1 THR 212 HB 0.34 -0.01 0.13 -0.04 4.32 4.73 1h4tD1 THR 212 HG23 0.36 -0.01 -0.07 -0.04 1.22 1.46 1h4tD1 THR 213 H -0.01 0.38 0.41 -0.55 8.28 8.52 1h4tD1 THR 213 HA 0.09 0.13 0.75 -0.75 4.39 4.60 1h4tD1 THR 213 HB 0.07 0.04 -0.20 -0.04 4.32 4.18 1h4tD1 THR 213 HG23 -0.03 0.05 -0.20 -0.04 1.22 1.00 1h4tD1 ILE 214 H 0.09 0.40 0.28 -0.55 8.25 8.47 1h4tD1 ILE 214 HA 0.05 0.43 0.97 -0.75 4.18 4.87 1h4tD1 ILE 214 HB 0.13 0.05 -0.08 -0.04 1.89 1.96 1h4tD1 ILE 214 HG12 0.16 0.06 0.06 -0.04 1.49 1.72 1h4tD1 ILE 214 HG13 0.14 -0.27 0.29 -0.04 1.21 1.32 1h4tD1 ILE 214 HG23 0.14 -0.02 -0.22 -0.04 0.93 0.80 1h4tD1 ILE 214 HD13 0.21 0.04 -0.30 -0.04 0.88 0.79 1h4tD1 GLU 215 H 0.03 0.50 0.21 -0.55 8.60 8.79 1h4tD1 GLU 215 HA 0.10 0.14 0.83 -0.75 4.29 4.61 1h4tD1 GLU 215 HB2 0.02 -0.02 0.02 -0.04 2.09 2.06 1h4tD1 GLU 215 HB3 0.16 0.03 -0.10 -0.04 1.99 2.04 1h4tD1 GLU 215 HG2 -0.00 -0.05 -0.27 -0.04 2.34 1.98 1h4tD1 GLU 215 HG3 -0.02 -0.05 -0.34 -0.04 2.34 1.89 1h4tD1 ALA 216 H 0.12 0.61 0.34 -0.55 8.40 8.93 1h4tD1 ALA 216 HA 0.15 0.27 0.94 -0.75 4.34 4.94 1h4tD1 ALA 216 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1h4tD1 LEU 217 H 0.04 0.32 0.13 -0.55 8.37 8.31 1h4tD1 LEU 217 HA -0.18 0.16 0.93 -0.75 4.35 4.50 1h4tD1 LEU 217 HB2 -0.29 -0.10 -0.11 -0.04 1.64 1.10 1h4tD1 LEU 217 HB3 -0.01 0.04 0.05 -0.04 1.64 1.67 1h4tD1 LEU 217 HG -0.11 0.16 -0.20 -0.04 1.64 1.45 1h4tD1 LEU 217 HD13 -0.96 0.01 -0.29 -0.04 0.93 -0.35 1h4tD1 LEU 217 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 1h4tD1 MET 218 H -0.12 0.78 0.23 -0.55 8.47 8.80 1h4tD1 MET 218 HA -0.21 0.23 0.62 -0.75 4.52 4.41 1h4tD1 MET 218 HB2 -0.02 -0.13 0.08 -0.04 2.15 2.04 1h4tD1 MET 218 HB3 -0.00 0.03 0.10 -0.04 2.03 2.11 1h4tD1 MET 218 HG2 0.05 0.07 -0.18 -0.04 2.63 2.54 1h4tD1 MET 218 HG3 0.10 -0.07 -0.13 -0.04 2.56 2.42 1h4tD1 MET 218 HE3 -0.05 0.02 -0.41 -0.04 2.10 1.63 1h4tD1 LYS 219 H -0.34 0.85 0.39 -0.55 8.42 8.76 1h4tD1 LYS 219 HA -1.46 0.09 0.38 -0.75 4.32 2.57 1h4tD1 LYS 219 HB2 -0.24 0.03 0.12 -0.04 1.87 1.75 1h4tD1 LYS 219 HB3 -0.40 -0.11 0.07 -0.04 1.79 1.31 1h4tD1 LYS 219 HG2 -0.73 -0.06 0.10 -0.04 1.46 0.74 1h4tD1 LYS 219 HG3 -0.39 0.20 0.09 -0.04 1.46 1.32 1h4tD1 LYS 219 HD2 -0.20 0.12 -0.08 -0.04 1.69 1.49 1h4tD1 LYS 219 HD3 -0.22 -0.19 0.01 -0.04 1.68 1.24 1h4tD1 LYS 219 HE2 -0.16 -0.11 0.01 -0.04 2.99 2.69 1h4tD1 LYS 219 HE3 -0.12 0.29 -0.08 -0.04 2.99 3.03 1h4tD1 ASP 220 H -0.66 0.00 -0.62 -0.55 8.40 6.57 1h4tD1 ASP 220 HA -0.58 0.20 0.79 -0.75 4.63 4.28 1h4tD1 ASP 220 HB2 -0.56 -0.01 0.14 -0.04 2.71 2.24 1h4tD1 ASP 220 HB3 -2.67 -0.05 0.00 -0.04 2.70 -0.06 1h4tD1 GLY 221 H -0.21 0.56 -0.16 -0.55 8.43 8.06 1h4tD1 GLY 221 HA2 -0.13 0.08 0.34 -0.51 4.01 3.79 1h4tD1 GLY 221 HA3 -0.15 0.20 0.40 -0.51 4.01 3.95 1h4tD1 LYS 222 H -0.21 -0.07 -0.35 -0.55 8.42 7.24 1h4tD1 LYS 222 HA -0.19 0.34 0.93 -0.75 4.32 4.65 1h4tD1 LYS 222 HB2 -0.22 -0.14 -0.05 -0.04 1.87 1.42 1h4tD1 LYS 222 HB3 -0.37 -0.02 -0.08 -0.04 1.79 1.27 1h4tD1 LYS 222 HG2 -0.23 0.10 -0.15 -0.04 1.46 1.13 1h4tD1 LYS 222 HG3 -0.25 0.06 -0.19 -0.04 1.46 1.03 1h4tD1 LYS 222 HD2 -0.90 -0.09 -0.15 -0.04 1.69 0.51 1h4tD1 LYS 222 HD3 -0.65 0.00 -0.34 -0.04 1.68 0.65 1h4tD1 LYS 222 HE2 -0.20 0.05 -0.10 -0.04 2.99 2.70 1h4tD1 LYS 222 HE3 -0.19 -0.03 -0.08 -0.04 2.99 2.66 1h4tD1 ALA 223 H -0.10 0.50 0.26 -0.55 8.40 8.52 1h4tD1 ALA 223 HA -0.07 0.35 0.82 -0.75 4.34 4.68 1h4tD1 ALA 223 HB3 0.08 -0.04 -0.09 -0.04 1.41 1.32 1h4tD1 LEU 224 H 0.09 0.58 0.27 -0.55 8.37 8.77 1h4tD1 LEU 224 HA 0.12 -0.02 0.74 -0.75 4.35 4.43 1h4tD1 LEU 224 HB2 0.13 0.07 -0.31 -0.04 1.64 1.48 1h4tD1 LEU 224 HB3 0.04 0.01 -0.07 -0.04 1.64 1.58 1h4tD1 LEU 224 HG 0.05 0.06 -0.38 -0.04 1.64 1.33 1h4tD1 LEU 224 HD13 0.08 -0.04 0.04 -0.04 0.93 0.97 1h4tD1 LEU 224 HD23 -0.07 0.02 -0.17 -0.04 0.89 0.63 1h4tD1 GLN 225 H 0.10 0.13 0.10 -0.55 8.47 8.24 1h4tD1 GLN 225 HA 0.09 0.13 0.62 -0.75 4.36 4.45 1h4tD1 GLN 225 HB2 0.09 0.03 0.07 -0.04 2.15 2.30 1h4tD1 GLN 225 HB3 0.10 -0.01 0.15 -0.04 2.02 2.22 1h4tD1 GLN 225 HG2 0.10 -0.04 -0.34 -0.04 2.40 2.08 1h4tD1 GLN 225 HG3 0.09 0.04 -0.02 -0.04 2.39 2.46 1h4tD1 GLN 225 HE21 0.16 -0.00 -0.08 -0.04 6.97 7.01 1h4tD1 GLN 225 HE22 0.13 -0.03 -0.13 -0.04 7.69 7.61 1h4tD1 ALA 226 H 0.11 0.78 0.48 -0.55 8.40 9.22 1h4tD1 ALA 226 HA 0.18 0.10 0.63 -0.75 4.34 4.50 1h4tD1 ALA 226 HB3 0.22 0.01 0.04 -0.04 1.41 1.63 1h4tD1 GLY 227 H 0.10 0.20 0.19 -0.55 8.43 8.37 1h4tD1 GLY 227 HA2 -0.10 0.14 0.60 -0.51 4.01 4.15 1h4tD1 GLY 227 HA3 -0.20 0.04 0.37 -0.51 4.01 3.71 1h4tD1 THR 228 H 0.03 0.57 0.38 -0.55 8.28 8.71 1h4tD1 THR 228 HA 0.08 0.20 0.95 -0.75 4.39 4.87 1h4tD1 THR 228 HB 0.09 0.03 -0.18 -0.04 4.32 4.22 1h4tD1 THR 228 HG23 0.06 -0.01 0.00 -0.04 1.22 1.23 1h4tD1 SER 229 H -0.06 0.51 0.24 -0.55 8.46 8.61 1h4tD1 SER 229 HA -0.01 0.18 1.07 -0.75 4.49 4.98 1h4tD1 SER 229 HB2 0.01 -0.01 -0.15 -0.04 3.95 3.76 1h4tD1 SER 229 HB3 0.05 -0.08 0.12 -0.04 3.93 3.98 1h4tD1 HIS 230 H -0.08 0.97 0.49 -0.55 8.41 9.24 1h4tD1 HIS 230 HA 0.17 0.19 1.27 -0.75 4.63 5.51 1h4tD1 HIS 230 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.17 1h4tD1 HIS 230 HB3 0.15 0.03 0.02 -0.04 3.20 3.36 1h4tD1 HIS 230 HD2 -0.45 -0.03 -0.17 -0.04 6.97 6.26 1h4tD1 HIS 230 HE1 0.05 0.08 -0.06 -0.04 7.75 7.77 1h4tD1 TYR 231 H 0.08 0.67 0.43 -0.55 8.29 8.92 1h4tD1 TYR 231 HA -0.03 0.16 0.92 -0.75 4.56 4.86 1h4tD1 TYR 231 HB2 -0.53 0.06 0.11 -0.04 3.06 2.66 1h4tD1 TYR 231 HB3 -1.22 -0.01 0.30 -0.04 2.98 2.01 1h4tD1 TYR 231 HD2 -0.25 0.07 0.02 -0.04 7.15 6.95 1h4tD1 TYR 231 HE2 0.11 0.04 0.01 -0.04 6.85 6.98 1h4tD1 LEU 232 H -0.04 0.71 0.43 -0.55 8.37 8.91 1h4tD1 LEU 232 HA -0.02 0.09 0.85 -0.75 4.35 4.51 1h4tD1 LEU 232 HB2 0.09 0.18 0.01 -0.04 1.64 1.88 1h4tD1 LEU 232 HB3 0.31 -0.09 0.08 -0.04 1.64 1.90 1h4tD1 LEU 232 HG 0.11 -0.03 -0.25 -0.04 1.64 1.44 1h4tD1 LEU 232 HD13 -0.10 0.00 -0.26 -0.04 0.93 0.54 1h4tD1 LEU 232 HD23 0.30 0.01 -0.28 -0.04 0.89 0.87 1h4tD1 GLY 233 H -1.43 0.05 -0.02 -0.55 8.43 6.47 1h4tD1 GLY 233 HA2 -0.42 0.03 0.35 -0.51 4.01 3.46 1h4tD1 GLY 233 HA3 -0.43 0.04 0.46 -0.51 4.01 3.57 1h4tD1 GLU 234 H -0.16 0.14 0.22 -0.55 8.60 8.25 1h4tD1 GLU 234 HA -0.13 0.27 1.08 -0.75 4.29 4.76 1h4tD1 GLU 234 HB2 -0.22 -0.06 0.22 -0.04 2.09 1.99 1h4tD1 GLU 234 HB3 -0.38 0.23 -0.01 -0.04 1.99 1.79 1h4tD1 GLU 234 HG2 -0.14 -0.09 0.10 -0.04 2.34 2.17 1h4tD1 GLU 234 HG3 -0.16 0.02 0.03 -0.04 2.34 2.18 1h4tD1 ASN 235 H -0.09 0.58 -0.01 -0.55 8.53 8.46 1h4tD1 ASN 235 HA -0.16 0.04 0.43 -0.75 4.76 4.32 1h4tD1 ASN 235 HB2 -0.05 0.14 0.23 -0.04 2.88 3.17 1h4tD1 ASN 235 HB3 -0.27 -0.01 0.05 -0.04 2.79 2.52 1h4tD1 ASN 235 HD21 -0.05 -0.10 -0.21 -0.04 7.03 6.63 1h4tD1 ASN 235 HD22 -0.04 0.68 -0.04 -0.04 7.74 8.30 1h4tD1 PHE 236 H 0.25 0.17 -0.07 -0.55 8.34 8.13 1h4tD1 PHE 236 HA 0.13 0.16 0.56 -0.75 4.62 4.71 1h4tD1 PHE 236 HB2 0.06 -0.02 -0.00 -0.04 3.15 3.15 1h4tD1 PHE 236 HB3 0.02 0.06 -0.09 -0.04 3.06 3.01 1h4tD1 PHE 236 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1h4tD1 PHE 236 HE2 0.05 0.03 -0.14 -0.04 7.38 7.28 1h4tD1 PHE 236 HZ -0.00 0.07 -0.08 -0.04 7.32 7.27 1h4tD1 ALA 237 H 0.12 0.05 -0.31 -0.55 8.40 7.71 1h4tD1 ALA 237 HA 0.23 0.10 0.34 -0.75 4.34 4.24 1h4tD1 ALA 237 HB3 0.14 0.06 0.15 -0.04 1.41 1.72 1h4tD1 ARG 238 H -0.24 0.56 -0.16 -0.55 8.46 8.07 1h4tD1 ARG 238 HA -0.56 0.02 0.41 -0.75 4.34 3.45 1h4tD1 ARG 238 HB2 -0.29 0.11 0.18 -0.04 1.90 1.86 1h4tD1 ARG 238 HB3 -0.30 -0.01 -0.00 -0.04 1.80 1.45 1h4tD1 ARG 238 HG2 -1.43 -0.05 0.05 -0.04 1.67 0.19 1h4tD1 ARG 238 HG3 -0.73 0.12 0.13 -0.04 1.67 1.15 1h4tD1 ARG 238 HD2 -0.25 -0.04 -0.02 -0.04 3.22 2.88 1h4tD1 ARG 238 HD3 -0.23 0.02 0.01 -0.04 3.22 2.97 1h4tD1 ALA 239 H -0.10 0.39 -0.14 -0.55 8.40 8.00 1h4tD1 ALA 239 HA -0.18 0.01 0.39 -0.75 4.34 3.80 1h4tD1 ALA 239 HB3 -0.13 -0.01 0.12 -0.04 1.41 1.35 1h4tD1 PHE 240 H 0.20 0.34 -0.58 -0.55 8.34 7.75 1h4tD1 PHE 240 HA -0.04 0.17 0.86 -0.75 4.62 4.86 1h4tD1 PHE 240 HB2 0.06 0.09 -0.08 -0.04 3.15 3.18 1h4tD1 PHE 240 HB3 -0.01 -0.00 -0.08 -0.04 3.06 2.93 1h4tD1 PHE 240 HD2 -0.07 0.02 -0.09 -0.04 7.28 7.11 1h4tD1 PHE 240 HE2 -0.71 -0.05 -0.05 -0.04 7.38 6.54 1h4tD1 PHE 240 HZ -0.27 0.08 0.04 -0.04 7.32 7.13 1h4tD1 ASP 241 H 0.12 0.31 -0.19 -0.55 8.40 8.09 1h4tD1 ASP 241 HA 0.28 -0.06 0.34 -0.75 4.63 4.44 1h4tD1 ASP 241 HB2 0.06 -0.02 -0.10 -0.04 2.71 2.60 1h4tD1 ASP 241 HB3 0.06 0.15 0.01 -0.04 2.70 2.88 1h4tD1 ILE 242 H 0.31 0.47 0.02 -0.55 8.25 8.50 1h4tD1 ILE 242 HA 0.14 0.32 0.83 -0.75 4.18 4.72 1h4tD1 ILE 242 HB 0.23 -0.24 0.17 -0.04 1.89 2.00 1h4tD1 ILE 242 HG12 0.20 0.21 -0.25 -0.04 1.49 1.61 1h4tD1 ILE 242 HG13 0.26 -0.01 -0.41 -0.04 1.21 1.01 1h4tD1 ILE 242 HG23 0.14 0.00 -0.20 -0.04 0.93 0.82 1h4tD1 ILE 242 HD13 0.29 -0.08 -0.15 -0.04 0.88 0.90 1h4tD1 LYS 243 H 0.06 0.42 0.03 -0.55 8.42 8.38 1h4tD1 LYS 243 HA 0.04 0.19 0.96 -0.75 4.32 4.76 1h4tD1 LYS 243 HB2 -0.11 0.04 -0.12 -0.04 1.87 1.64 1h4tD1 LYS 243 HB3 -0.26 -0.08 -0.09 -0.04 1.79 1.32 1h4tD1 LYS 243 HG2 -0.89 -0.04 -0.40 -0.04 1.46 0.09 1h4tD1 LYS 243 HG3 -0.14 0.02 -0.40 -0.04 1.46 0.89 1h4tD1 LYS 243 HD2 -0.49 -0.06 -0.21 -0.04 1.69 0.90 1h4tD1 LYS 243 HD3 -0.42 -0.01 -0.14 -0.04 1.68 1.07 1h4tD1 LYS 243 HE2 -0.14 0.01 -0.13 -0.04 2.99 2.69 1h4tD1 LYS 243 HE3 -0.13 -0.04 -0.09 -0.04 2.99 2.69 1h4tD1 PHE 244 H -0.15 0.54 0.27 -0.55 8.34 8.44 1h4tD1 PHE 244 HA -0.01 0.29 0.44 -0.75 4.62 4.59 1h4tD1 PHE 244 HB2 0.01 -0.10 -0.47 -0.04 3.15 2.55 1h4tD1 PHE 244 HB3 -0.01 0.06 -0.48 -0.04 3.06 2.59 1h4tD1 PHE 244 HD2 0.08 0.02 -0.50 -0.04 7.28 6.85 1h4tD1 PHE 244 HE2 0.13 0.04 -0.19 -0.04 7.38 7.31 1h4tD1 PHE 244 HZ 0.10 0.00 -0.04 -0.04 7.32 7.34 1h4tD1 GLN 245 H 0.11 0.73 0.27 -0.55 8.47 9.04 1h4tD1 GLN 245 HA -0.11 0.04 0.42 -0.75 4.36 3.96 1h4tD1 GLN 245 HB2 0.02 0.09 0.11 -0.04 2.15 2.33 1h4tD1 GLN 245 HB3 0.09 -0.07 0.21 -0.04 2.02 2.22 1h4tD1 GLN 245 HG2 0.07 -0.02 -0.25 -0.04 2.40 2.16 1h4tD1 GLN 245 HG3 0.00 0.03 -0.21 -0.04 2.39 2.17 1h4tD1 GLN 245 HE21 0.03 -0.02 0.00 -0.04 6.97 6.95 1h4tD1 GLN 245 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1h4tD1 ASP 246 H -0.14 0.61 0.03 -0.55 8.40 8.36 1h4tD1 ASP 246 HA 0.48 0.07 0.42 -0.75 4.63 4.85 1h4tD1 ASP 246 HB2 -0.15 0.38 0.17 -0.04 2.71 3.07 1h4tD1 ASP 246 HB3 0.02 -0.29 0.08 -0.04 2.70 2.47 1h4tD1 ARG 247 H 0.02 0.18 0.17 -0.55 8.46 8.28 1h4tD1 ARG 247 HA -0.20 0.16 0.52 -0.75 4.34 4.06 1h4tD1 ARG 247 HB2 -0.20 -0.03 0.13 -0.04 1.90 1.76 1h4tD1 ARG 247 HB3 -0.28 0.06 0.08 -0.04 1.80 1.62 1h4tD1 ARG 247 HG2 -1.44 0.04 0.07 -0.04 1.67 0.29 1h4tD1 ARG 247 HG3 -0.77 -0.04 0.07 -0.04 1.67 0.88 1h4tD1 ARG 247 HD2 -0.35 -0.01 0.03 -0.04 3.22 2.85 1h4tD1 ARG 247 HD3 -0.40 0.02 0.03 -0.04 3.22 2.82 1h4tD1 ASP 248 H -0.01 0.00 -0.28 -0.55 8.40 7.57 1h4tD1 ASP 248 HA -0.02 0.22 0.65 -0.75 4.63 4.72 1h4tD1 ASP 248 HB2 -0.02 0.07 0.16 -0.04 2.71 2.88 1h4tD1 ASP 248 HB3 -0.02 0.01 0.05 -0.04 2.70 2.69 1h4tD1 LEU 249 H 0.04 0.30 -0.71 -0.55 8.37 7.46 1h4tD1 LEU 249 HA 0.05 0.09 0.19 -0.75 4.35 3.92 1h4tD1 LEU 249 HB2 0.01 0.17 -0.16 -0.04 1.64 1.62 1h4tD1 LEU 249 HB3 0.01 -0.02 0.18 -0.04 1.64 1.77 1h4tD1 LEU 249 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 1h4tD1 LEU 249 HD13 0.07 0.01 0.01 -0.04 0.93 0.97 1h4tD1 LEU 249 HD23 0.02 0.01 -0.19 -0.04 0.89 0.68 1h4tD1 GLN 250 H -0.02 -0.13 -0.65 -0.55 8.47 7.13 1h4tD1 GLN 250 HA -0.05 0.20 1.00 -0.75 4.36 4.76 1h4tD1 GLN 250 HB2 -0.05 -0.14 0.03 -0.04 2.15 1.94 1h4tD1 GLN 250 HB3 -0.06 0.09 -0.01 -0.04 2.02 2.01 1h4tD1 GLN 250 HG2 -0.03 0.04 -0.07 -0.04 2.40 2.30 1h4tD1 GLN 250 HG3 -0.02 0.43 -0.18 -0.04 2.39 2.57 1h4tD1 GLN 250 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1h4tD1 GLN 250 HE22 -0.01 0.10 0.02 -0.04 7.69 7.75 1h4tD1 VAL 251 H -0.09 0.17 0.15 -0.55 8.24 7.92 1h4tD1 VAL 251 HA -0.24 0.20 0.50 -0.75 4.13 3.83 1h4tD1 VAL 251 HB -0.13 -0.03 0.06 -0.04 2.12 1.98 1h4tD1 VAL 251 HG13 -0.18 0.01 -0.20 -0.04 0.97 0.56 1h4tD1 VAL 251 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.84 1h4tD1 LYS 252 H -0.50 0.49 0.36 -0.55 8.42 8.22 1h4tD1 LYS 252 HA -0.24 0.07 0.52 -0.75 4.32 3.91 1h4tD1 LYS 252 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 1h4tD1 LYS 252 HB3 -0.14 0.07 0.00 -0.04 1.79 1.68 1h4tD1 LYS 252 HG2 -0.71 0.10 -0.09 -0.04 1.46 0.72 1h4tD1 LYS 252 HG3 -1.00 0.02 -0.09 -0.04 1.46 0.35 1h4tD1 LYS 252 HD2 -0.09 -0.12 -0.03 -0.04 1.69 1.41 1h4tD1 LYS 252 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1h4tD1 LYS 252 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.83 1h4tD1 LYS 252 HE3 -0.15 0.16 -0.18 -0.04 2.99 2.78 1h4tD1 TYR 253 H 0.07 0.08 0.16 -0.55 8.29 8.05 1h4tD1 TYR 253 HA 0.08 0.25 0.77 -0.75 4.56 4.91 1h4tD1 TYR 253 HB2 -0.01 -0.09 0.15 -0.04 3.06 3.07 1h4tD1 TYR 253 HB3 -0.02 0.09 0.08 -0.04 2.98 3.09 1h4tD1 TYR 253 HD2 0.02 0.07 -0.08 -0.04 7.15 7.11 1h4tD1 TYR 253 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1h4tD1 VAL 254 H 0.28 0.42 0.26 -0.55 8.24 8.65 1h4tD1 VAL 254 HA 0.32 0.19 0.57 -0.75 4.13 4.46 1h4tD1 VAL 254 HB -0.05 -0.06 0.01 -0.04 2.12 1.98 1h4tD1 VAL 254 HG13 0.06 0.02 -0.23 -0.04 0.97 0.78 1h4tD1 VAL 254 HG23 0.05 0.03 -0.12 -0.04 0.95 0.88 1h4tD1 HIS 255 H 0.25 0.68 0.22 -0.55 8.41 9.01 1h4tD1 HIS 255 HA 0.12 0.26 0.68 -0.75 4.63 4.94 1h4tD1 HIS 255 HB2 0.19 0.04 -0.13 -0.04 3.26 3.33 1h4tD1 HIS 255 HB3 0.29 -0.08 -0.06 -0.04 3.20 3.31 1h4tD1 HIS 255 HD2 0.20 0.27 -0.31 -0.04 6.97 7.09 1h4tD1 HIS 255 HE1 0.17 -0.02 -0.03 -0.04 7.75 7.83 1h4tD1 THR 256 H 0.09 0.54 0.21 -0.55 8.28 8.58 1h4tD1 THR 256 HA 0.19 0.28 1.23 -0.75 4.39 5.34 1h4tD1 THR 256 HB 0.29 0.22 0.20 -0.04 4.32 4.99 1h4tD1 THR 256 HG23 0.10 -0.01 -0.14 -0.04 1.22 1.13 1h4tD1 THR 257 H 0.25 0.52 0.40 -0.55 8.28 8.90 1h4tD1 THR 257 HA 0.19 0.05 1.08 -0.75 4.39 4.96 1h4tD1 THR 257 HB 0.30 0.15 0.20 -0.04 4.32 4.93 1h4tD1 THR 257 HG23 0.27 0.01 -0.10 -0.04 1.22 1.35 1h4tD1 SER 258 H 0.16 0.55 0.39 -0.55 8.46 9.01 1h4tD1 SER 258 HA -0.67 0.40 0.91 -0.75 4.49 4.37 1h4tD1 SER 258 HB2 -0.21 0.03 -0.16 -0.04 3.95 3.56 1h4tD1 SER 258 HB3 -0.04 -0.09 -0.00 -0.04 3.93 3.76 1h4tD1 TRP 259 H -1.03 0.57 0.38 -0.55 7.97 7.34 1h4tD1 TRP 259 HA -0.24 0.12 0.84 -0.75 4.62 4.59 1h4tD1 TRP 259 HB2 -0.10 0.07 0.01 -0.04 3.23 3.17 1h4tD1 TRP 259 HB3 -0.16 -0.03 0.25 -0.04 3.23 3.25 1h4tD1 TRP 259 HD1 -0.11 -0.02 -0.41 -0.04 7.22 6.64 1h4tD1 TRP 259 HE1 -0.02 -0.02 -0.28 -0.04 10.20 9.84 1h4tD1 TRP 259 HE3 -0.40 0.04 -0.14 -0.04 7.59 7.04 1h4tD1 TRP 259 HZ2 -0.03 0.04 -0.17 -0.04 7.44 7.24 1h4tD1 TRP 259 HZ3 -1.87 0.01 -0.11 -0.04 7.13 5.12 1h4tD1 TRP 259 HH2 -1.05 0.06 -0.14 -0.04 7.19 6.02 1h4tD1 GLY 260 H 0.10 0.51 0.41 -0.55 8.43 8.90 1h4tD1 GLY 260 HA2 -0.24 0.33 1.07 -0.51 4.01 4.66 1h4tD1 GLY 260 HA3 -0.33 -0.03 0.40 -0.51 4.01 3.55 1h4tD1 LEU 261 H -0.08 0.39 0.29 -0.55 8.37 8.42 1h4tD1 LEU 261 HA 0.02 0.09 0.75 -0.75 4.35 4.45 1h4tD1 LEU 261 HB2 -0.83 0.01 -0.07 -0.04 1.64 0.71 1h4tD1 LEU 261 HB3 -0.06 -0.05 0.15 -0.04 1.64 1.64 1h4tD1 LEU 261 HG -0.03 0.27 0.24 -0.04 1.64 2.08 1h4tD1 LEU 261 HD13 -0.48 -0.03 0.02 -0.04 0.93 0.40 1h4tD1 LEU 261 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 1h4tD1 SER 262 H 0.29 0.15 0.16 -0.55 8.46 8.52 1h4tD1 SER 262 HA 0.54 0.19 0.97 -0.75 4.49 5.43 1h4tD1 SER 262 HB2 -0.03 -0.01 0.25 -0.04 3.95 4.12 1h4tD1 SER 262 HB3 0.38 0.05 0.08 -0.04 3.93 4.41 1h4tD1 TRP 263 H -0.22 0.44 0.28 -0.55 7.97 7.93 1h4tD1 TRP 263 HA -0.03 0.15 0.57 -0.75 4.62 4.56 1h4tD1 TRP 263 HB2 -0.15 -0.00 0.21 -0.04 3.23 3.25 1h4tD1 TRP 263 HB3 -1.19 0.04 0.14 -0.04 3.23 2.18 1h4tD1 TRP 263 HD1 0.06 0.16 -0.41 -0.04 7.22 7.00 1h4tD1 TRP 263 HE1 -0.05 0.03 -0.11 -0.04 10.20 10.04 1h4tD1 TRP 263 HE3 -0.41 0.07 0.07 -0.04 7.59 7.28 1h4tD1 TRP 263 HZ2 -0.08 0.16 0.12 -0.04 7.44 7.60 1h4tD1 TRP 263 HZ3 -0.04 0.05 0.03 -0.04 7.13 7.13 1h4tD1 TRP 263 HH2 -0.08 0.10 0.02 -0.04 7.19 7.18 1h4tD1 ARG 264 H 0.34 -0.01 -0.64 -0.55 8.46 7.59 1h4tD1 ARG 264 HA 0.29 0.49 0.59 -0.75 4.34 4.97 1h4tD1 ARG 264 HB2 0.10 0.07 0.14 -0.04 1.90 2.17 1h4tD1 ARG 264 HB3 0.17 -0.11 0.06 -0.04 1.80 1.88 1h4tD1 ARG 264 HG2 0.12 0.07 -0.15 -0.04 1.67 1.67 1h4tD1 ARG 264 HG3 0.07 -0.00 0.11 -0.04 1.67 1.81 1h4tD1 ARG 264 HD2 0.06 -0.07 0.03 -0.04 3.22 3.19 1h4tD1 ARG 264 HD3 0.07 -0.00 0.04 -0.04 3.22 3.29 1h4tD1 PHE 265 H 0.47 0.33 -0.43 -0.55 8.34 8.17 1h4tD1 PHE 265 HA 0.11 0.09 0.39 -0.75 4.62 4.46 1h4tD1 PHE 265 HB2 0.23 0.11 0.14 -0.04 3.15 3.60 1h4tD1 PHE 265 HB3 0.33 -0.02 0.02 -0.04 3.06 3.35 1h4tD1 PHE 265 HD2 0.12 0.06 -0.06 -0.04 7.28 7.35 1h4tD1 PHE 265 HE2 0.10 0.02 -0.07 -0.04 7.38 7.39 1h4tD1 PHE 265 HZ 0.12 0.03 -0.24 -0.04 7.32 7.19 1h4tD1 ILE 266 H 0.23 0.40 -0.30 -0.55 8.25 8.03 1h4tD1 ILE 266 HA -0.00 0.10 0.46 -0.75 4.18 3.99 1h4tD1 ILE 266 HB -0.67 0.17 0.15 -0.04 1.89 1.50 1h4tD1 ILE 266 HG12 0.08 0.06 -0.01 -0.04 1.49 1.57 1h4tD1 ILE 266 HG13 0.31 -0.07 0.07 -0.04 1.21 1.48 1h4tD1 ILE 266 HG23 -0.78 -0.00 -0.11 -0.04 0.93 0.00 1h4tD1 ILE 266 HD13 -0.04 -0.02 0.03 -0.04 0.88 0.80 1h4tD1 GLY 267 H -0.01 0.26 -0.25 -0.55 8.43 7.88 1h4tD1 GLY 267 HA2 0.12 0.01 0.34 -0.51 4.01 3.97 1h4tD1 GLY 267 HA3 0.07 0.12 0.23 -0.51 4.01 3.92 1h4tD1 ALA 268 H -0.08 0.26 -0.45 -0.55 8.40 7.58 1h4tD1 ALA 268 HA -0.11 0.00 0.31 -0.75 4.34 3.79 1h4tD1 ALA 268 HB3 -0.29 0.07 0.03 -0.04 1.41 1.19 1h4tD1 ILE 269 H -0.19 0.40 -0.14 -0.55 8.25 7.77 1h4tD1 ILE 269 HA -0.10 0.09 0.38 -0.75 4.18 3.79 1h4tD1 ILE 269 HB -0.05 0.10 0.20 -0.04 1.89 2.09 1h4tD1 ILE 269 HG12 -0.03 0.04 0.08 -0.04 1.49 1.54 1h4tD1 ILE 269 HG13 -0.26 0.20 0.14 -0.04 1.21 1.26 1h4tD1 ILE 269 HG23 0.09 0.00 -0.03 -0.04 0.93 0.96 1h4tD1 ILE 269 HD13 0.20 -0.04 -0.02 -0.04 0.88 0.99 1h4tD1 ILE 270 H -0.01 0.42 -0.31 -0.55 8.25 7.79 1h4tD1 ILE 270 HA 0.11 0.05 0.46 -0.75 4.18 4.04 1h4tD1 ILE 270 HB 0.20 0.08 0.13 -0.04 1.89 2.26 1h4tD1 ILE 270 HG12 -0.08 -0.03 -0.04 -0.04 1.49 1.30 1h4tD1 ILE 270 HG13 -0.10 0.18 0.01 -0.04 1.21 1.27 1h4tD1 ILE 270 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1h4tD1 ILE 270 HD13 -0.23 -0.04 -0.12 -0.04 0.88 0.45 1h4tD1 MET 271 H 0.11 0.64 -0.01 -0.55 8.47 8.66 1h4tD1 MET 271 HA 0.41 0.07 0.50 -0.75 4.52 4.75 1h4tD1 MET 271 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 1h4tD1 MET 271 HB3 0.32 -0.17 0.15 -0.04 2.03 2.29 1h4tD1 MET 271 HG2 0.29 -0.06 -0.03 -0.04 2.63 2.79 1h4tD1 MET 271 HG3 0.06 0.21 0.08 -0.04 2.56 2.86 1h4tD1 MET 271 HE3 -0.56 -0.00 -0.15 -0.04 2.10 1.34 1h4tD1 THR 272 H -0.08 0.24 -0.55 -0.55 8.28 7.34 1h4tD1 THR 272 HA -0.27 0.06 1.06 -0.75 4.39 4.48 1h4tD1 THR 272 HB -0.54 0.08 0.09 -0.04 4.32 3.91 1h4tD1 THR 272 HG23 -0.56 -0.00 -0.02 -0.04 1.22 0.59 1h4tD1 HIS 273 H -0.08 0.30 0.13 -0.55 8.41 8.22 1h4tD1 HIS 273 HA -0.05 0.19 1.02 -0.75 4.63 5.04 1h4tD1 HIS 273 HB2 0.05 0.24 0.17 -0.04 3.26 3.68 1h4tD1 HIS 273 HB3 0.02 -0.10 0.13 -0.04 3.20 3.21 1h4tD1 HIS 273 HD2 0.04 -0.03 0.10 -0.04 6.97 7.04 1h4tD1 HIS 273 HE1 -0.01 0.22 -0.00 -0.04 7.75 7.92 1h4tD1 GLY 274 H 0.17 0.26 0.11 -0.55 8.43 8.43 1h4tD1 GLY 274 HA2 0.23 0.04 0.53 -0.51 4.01 4.30 1h4tD1 GLY 274 HA3 0.49 0.02 0.39 -0.51 4.01 4.40 1h4tD1 ASP 275 H 0.24 0.66 0.30 -0.55 8.40 9.05 1h4tD1 ASP 275 HA -0.14 0.17 0.82 -0.75 4.63 4.72 1h4tD1 ASP 275 HB2 -0.01 -0.22 0.19 -0.04 2.71 2.63 1h4tD1 ASP 275 HB3 -0.00 0.20 -0.09 -0.04 2.70 2.77 1h4tD1 ASP 276 H -0.02 0.17 0.16 -0.55 8.40 8.16 1h4tD1 ASP 276 HA 0.15 0.05 0.36 -0.75 4.63 4.43 1h4tD1 ASP 276 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 1h4tD1 ASP 276 HB3 0.06 0.04 0.07 -0.04 2.70 2.83 1h4tD1 ARG 277 H 0.09 0.08 -0.47 -0.55 8.46 7.61 1h4tD1 ARG 277 HA 0.06 0.11 0.79 -0.75 4.34 4.55 1h4tD1 ARG 277 HB2 0.05 0.05 -0.00 -0.04 1.90 1.95 1h4tD1 ARG 277 HB3 0.02 0.06 0.07 -0.04 1.80 1.90 1h4tD1 ARG 277 HG2 0.04 -0.01 -0.00 -0.04 1.67 1.66 1h4tD1 ARG 277 HG3 0.04 -0.09 -0.11 -0.04 1.67 1.46 1h4tD1 ARG 277 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1h4tD1 ARG 277 HD3 0.02 0.06 -0.01 -0.04 3.22 3.25 1h4tD1 GLY 278 H 0.25 0.52 -0.16 -0.55 8.43 8.49 1h4tD1 GLY 278 HA2 0.05 -0.08 0.29 -0.51 4.01 3.77 1h4tD1 GLY 278 HA3 0.01 0.24 1.03 -0.51 4.01 4.78 1h4tD1 LEU 279 H 0.02 0.54 0.25 -0.55 8.37 8.64 1h4tD1 LEU 279 HA 0.16 0.03 0.55 -0.75 4.35 4.33 1h4tD1 LEU 279 HB2 0.09 0.04 -0.28 -0.04 1.64 1.45 1h4tD1 LEU 279 HB3 0.10 -0.04 -0.11 -0.04 1.64 1.54 1h4tD1 LEU 279 HG -0.04 0.01 0.04 -0.04 1.64 1.61 1h4tD1 LEU 279 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 1h4tD1 LEU 279 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1h4tD1 VAL 280 H 0.15 0.22 -0.10 -0.55 8.24 7.96 1h4tD1 VAL 280 HA 0.14 0.11 0.54 -0.75 4.13 4.16 1h4tD1 VAL 280 HB 0.16 0.06 -0.02 -0.04 2.12 2.27 1h4tD1 VAL 280 HG13 0.17 -0.02 -0.11 -0.04 0.97 0.97 1h4tD1 VAL 280 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.76 1h4tD1 LEU 281 H 0.11 0.57 0.18 -0.55 8.37 8.68 1h4tD1 LEU 281 HA 0.13 0.16 0.76 -0.75 4.35 4.64 1h4tD1 LEU 281 HB2 0.06 0.07 0.05 -0.04 1.64 1.78 1h4tD1 LEU 281 HB3 0.05 0.00 -0.03 -0.04 1.64 1.63 1h4tD1 LEU 281 HG 0.12 -0.00 -0.08 -0.04 1.64 1.64 1h4tD1 LEU 281 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1h4tD1 LEU 281 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1h4tD1 PRO 282 HA 0.15 0.12 0.54 -0.51 4.44 4.75 1h4tD1 PRO 282 HB2 0.21 0.15 0.03 -0.04 2.28 2.63 1h4tD1 PRO 282 HB3 0.10 0.17 -0.07 -0.04 2.02 2.18 1h4tD1 PRO 282 HG2 0.16 -0.10 0.13 -0.04 2.03 2.19 1h4tD1 PRO 282 HG3 0.22 0.05 0.18 -0.04 2.03 2.44 1h4tD1 PRO 282 HD2 0.14 0.00 0.23 -0.04 3.68 4.01 1h4tD1 PRO 282 HD3 0.24 0.27 0.19 -0.04 3.65 4.31 1h4tD1 PRO 283 HA -0.01 0.07 0.45 -0.51 4.44 4.43 1h4tD1 PRO 283 HB2 0.10 0.00 0.07 -0.04 2.28 2.41 1h4tD1 PRO 283 HB3 0.04 -0.04 0.11 -0.04 2.02 2.08 1h4tD1 PRO 283 HG2 0.29 0.07 0.18 -0.04 2.03 2.54 1h4tD1 PRO 283 HG3 -0.15 0.04 0.19 -0.04 2.03 2.07 1h4tD1 PRO 283 HD2 0.30 0.07 0.18 -0.04 3.68 4.19 1h4tD1 PRO 283 HD3 0.34 0.27 0.27 -0.04 3.65 4.48 1h4tD1 ARG 284 H 0.09 0.18 -0.20 -0.55 8.46 7.97 1h4tD1 ARG 284 HA 0.02 0.09 0.56 -0.75 4.34 4.25 1h4tD1 ARG 284 HB2 -0.01 0.18 0.18 -0.04 1.90 2.21 1h4tD1 ARG 284 HB3 -0.06 -0.05 0.20 -0.04 1.80 1.86 1h4tD1 ARG 284 HG2 -0.18 -0.03 0.03 -0.04 1.67 1.45 1h4tD1 ARG 284 HG3 -0.11 -0.14 0.02 -0.04 1.67 1.39 1h4tD1 ARG 284 HD2 -0.66 0.14 0.15 -0.04 3.22 2.80 1h4tD1 ARG 284 HD3 -0.65 0.00 0.13 -0.04 3.22 2.67 1h4tD1 LEU 285 H 0.08 0.40 -0.33 -0.55 8.37 7.97 1h4tD1 LEU 285 HA 0.05 0.09 0.70 -0.75 4.35 4.43 1h4tD1 LEU 285 HB2 0.14 0.10 -0.04 -0.04 1.64 1.80 1h4tD1 LEU 285 HB3 0.09 -0.11 0.06 -0.04 1.64 1.64 1h4tD1 LEU 285 HG 0.25 0.08 -0.49 -0.04 1.64 1.44 1h4tD1 LEU 285 HD13 0.29 -0.03 -0.19 -0.04 0.93 0.97 1h4tD1 LEU 285 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 1h4tD1 ALA 286 H 0.03 0.15 -0.05 -0.55 8.40 7.99 1h4tD1 ALA 286 HA -0.02 0.08 0.47 -0.75 4.34 4.11 1h4tD1 ALA 286 HB3 -0.00 0.03 -0.14 -0.04 1.41 1.26 1h4tD1 PRO 287 HA -0.05 0.07 0.40 -0.51 4.44 4.36 1h4tD1 PRO 287 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 1h4tD1 PRO 287 HB3 -0.09 -0.02 0.03 -0.04 2.02 1.91 1h4tD1 PRO 287 HG2 -0.31 -0.00 0.10 -0.04 2.03 1.77 1h4tD1 PRO 287 HG3 -0.44 0.07 0.06 -0.04 2.03 1.68 1h4tD1 PRO 287 HD2 -0.16 0.09 0.24 -0.04 3.68 3.81 1h4tD1 PRO 287 HD3 -0.13 0.23 0.09 -0.04 3.65 3.80 1h4tD1 ILE 288 H 0.03 0.19 -0.20 -0.55 8.25 7.72 1h4tD1 ILE 288 HA -0.04 0.23 0.82 -0.75 4.18 4.44 1h4tD1 ILE 288 HB -0.04 0.02 0.02 -0.04 1.89 1.85 1h4tD1 ILE 288 HG12 -0.11 0.05 -0.22 -0.04 1.49 1.16 1h4tD1 ILE 288 HG13 0.04 -0.05 -0.22 -0.04 1.21 0.94 1h4tD1 ILE 288 HG23 -0.18 -0.04 -0.31 -0.04 0.93 0.36 1h4tD1 ILE 288 HD13 -0.41 -0.02 -0.10 -0.04 0.88 0.32 1h4tD1 GLN 289 H -0.03 0.60 0.22 -0.55 8.47 8.71 1h4tD1 GLN 289 HA -0.04 0.13 0.64 -0.75 4.36 4.34 1h4tD1 GLN 289 HB2 -0.01 -0.08 0.09 -0.04 2.15 2.10 1h4tD1 GLN 289 HB3 0.00 -0.07 0.04 -0.04 2.02 1.95 1h4tD1 GLN 289 HG2 -0.01 0.15 0.09 -0.04 2.40 2.58 1h4tD1 GLN 289 HG3 -0.02 0.10 0.03 -0.04 2.39 2.47 1h4tD1 GLN 289 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 1h4tD1 GLN 289 HE22 -0.00 0.45 0.06 -0.04 7.69 8.16 1h4tD1 VAL 290 H -0.03 0.32 0.11 -0.55 8.24 8.09 1h4tD1 VAL 290 HA 0.03 0.36 0.93 -0.75 4.13 4.70 1h4tD1 VAL 290 HB -0.03 -0.08 -0.04 -0.04 2.12 1.94 1h4tD1 VAL 290 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.61 1h4tD1 VAL 290 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.65 1h4tD1 VAL 291 H -0.05 0.65 0.25 -0.55 8.24 8.55 1h4tD1 VAL 291 HA -0.21 0.28 1.16 -0.75 4.13 4.60 1h4tD1 VAL 291 HB -0.59 0.04 -0.07 -0.04 2.12 1.46 1h4tD1 VAL 291 HG13 -0.11 0.03 0.06 -0.04 0.97 0.91 1h4tD1 VAL 291 HG23 -0.98 -0.02 -0.17 -0.04 0.95 -0.26 1h4tD1 ILE 292 H -0.15 0.65 0.34 -0.55 8.25 8.54 1h4tD1 ILE 292 HA 0.01 0.16 0.86 -0.75 4.18 4.46 1h4tD1 ILE 292 HB -0.07 -0.09 0.15 -0.04 1.89 1.84 1h4tD1 ILE 292 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.27 1h4tD1 ILE 292 HG13 -0.06 0.03 -0.18 -0.04 1.21 0.96 1h4tD1 ILE 292 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1h4tD1 ILE 292 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 1h4tD1 VAL 293 H 0.11 0.72 0.32 -0.55 8.24 8.83 1h4tD1 VAL 293 HA 0.01 0.25 1.00 -0.75 4.13 4.65 1h4tD1 VAL 293 HB 0.30 -0.04 0.13 -0.04 2.12 2.47 1h4tD1 VAL 293 HG13 -0.39 -0.00 -0.12 -0.04 0.97 0.41 1h4tD1 VAL 293 HG23 0.14 0.01 -0.20 -0.04 0.95 0.87 1h4tD1 PRO 294 HA 0.05 0.15 0.69 -0.51 4.44 4.82 1h4tD1 PRO 294 HB2 0.22 -0.04 -0.11 -0.04 2.28 2.31 1h4tD1 PRO 294 HB3 0.09 -0.02 -0.04 -0.04 2.02 2.01 1h4tD1 PRO 294 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1h4tD1 PRO 294 HG3 0.10 -0.00 -0.06 -0.04 2.03 2.02 1h4tD1 PRO 294 HD2 -0.00 0.30 0.23 -0.04 3.68 4.17 1h4tD1 PRO 294 HD3 0.01 0.12 -0.11 -0.04 3.65 3.63 1h4tD1 ILE 295 H 0.03 0.69 0.32 -0.55 8.25 8.74 1h4tD1 ILE 295 HA -0.27 0.19 0.90 -0.75 4.18 4.25 1h4tD1 ILE 295 HB 0.04 -0.12 0.07 -0.04 1.89 1.84 1h4tD1 ILE 295 HG12 0.00 0.08 -0.19 -0.04 1.49 1.34 1h4tD1 ILE 295 HG13 0.08 0.07 -0.28 -0.04 1.21 1.04 1h4tD1 ILE 295 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1h4tD1 ILE 295 HD13 0.22 -0.02 -0.08 -0.04 0.88 0.95 1h4tD1 TYR 296 H -0.40 0.33 0.20 -0.55 8.29 7.87 1h4tD1 TYR 296 HA 0.02 0.05 0.55 -0.75 4.56 4.42 1h4tD1 TYR 296 HB2 0.01 -0.25 -0.02 -0.04 3.06 2.75 1h4tD1 TYR 296 HB3 0.01 0.18 -0.24 -0.04 2.98 2.89 1h4tD1 TYR 296 HD2 0.01 -0.03 -0.49 -0.04 7.15 6.60 1h4tD1 TYR 296 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 1h4tD1 LYS 297 H 0.20 0.01 0.27 -0.55 8.42 8.35 1h4tD1 LYS 297 HA 0.14 0.33 0.91 -0.75 4.32 4.95 1h4tD1 LYS 297 HB2 0.07 -0.09 0.16 -0.04 1.87 1.96 1h4tD1 LYS 297 HB3 0.06 -0.00 0.20 -0.04 1.79 2.00 1h4tD1 LYS 297 HG2 0.06 0.15 0.04 -0.04 1.46 1.66 1h4tD1 LYS 297 HG3 0.06 -0.03 -0.13 -0.04 1.46 1.33 1h4tD1 LYS 297 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 1h4tD1 LYS 297 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 1h4tD1 LYS 297 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1h4tD1 LYS 297 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1h4tD1 ASP 298 H 0.06 0.25 0.19 -0.55 8.40 8.35 1h4tD1 ASP 298 HA 0.01 0.12 0.37 -0.75 4.63 4.39 1h4tD1 ASP 298 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1h4tD1 ASP 298 HB3 0.00 0.07 0.08 -0.04 2.70 2.81 1h4tD1 GLU 299 H 0.02 -0.09 -0.49 -0.55 8.60 7.50 1h4tD1 GLU 299 HA -0.02 0.24 0.78 -0.75 4.29 4.54 1h4tD1 GLU 299 HB2 0.00 0.06 0.03 -0.04 2.09 2.15 1h4tD1 GLU 299 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1h4tD1 GLU 299 HG2 0.02 -0.12 0.04 -0.04 2.34 2.24 1h4tD1 GLU 299 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.24 1h4tD1 SER 300 H 0.03 -0.04 0.02 -0.55 8.46 7.93 1h4tD1 SER 300 HA 0.01 0.15 0.59 -0.75 4.49 4.49 1h4tD1 SER 300 HB2 0.16 -0.44 0.31 -0.04 3.95 3.93 1h4tD1 SER 300 HB3 0.09 0.10 0.19 -0.04 3.93 4.27 1h4tD1 ARG 301 H -0.15 0.58 -0.10 -0.55 8.46 8.23 1h4tD1 ARG 301 HA -1.00 -0.00 0.24 -0.75 4.34 2.83 1h4tD1 ARG 301 HB2 -0.59 0.04 -0.02 -0.04 1.90 1.29 1h4tD1 ARG 301 HB3 -0.26 0.06 -0.04 -0.04 1.80 1.52 1h4tD1 ARG 301 HG2 -0.33 -0.01 -0.33 -0.04 1.67 0.96 1h4tD1 ARG 301 HG3 -0.71 0.02 -0.04 -0.04 1.67 0.90 1h4tD1 ARG 301 HD2 -0.17 0.01 -0.03 -0.04 3.22 2.99 1h4tD1 ARG 301 HD3 -0.15 0.03 -0.05 -0.04 3.22 3.00 1h4tD1 GLU 302 H -0.12 0.18 -0.37 -0.55 8.60 7.74 1h4tD1 GLU 302 HA -0.09 0.07 0.39 -0.75 4.29 3.91 1h4tD1 GLU 302 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1h4tD1 GLU 302 HB3 -0.05 0.02 0.12 -0.04 1.99 2.05 1h4tD1 GLU 302 HG2 -0.03 0.02 -0.34 -0.04 2.34 1.95 1h4tD1 GLU 302 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.23 1h4tD1 ARG 303 H -0.03 0.17 0.03 -0.55 8.46 8.07 1h4tD1 ARG 303 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1h4tD1 ARG 303 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 1h4tD1 ARG 303 HB3 0.01 0.03 0.06 -0.04 1.80 1.85 1h4tD1 ARG 303 HG2 -0.01 -0.03 0.15 -0.04 1.67 1.73 1h4tD1 ARG 303 HG3 0.00 0.00 0.08 -0.04 1.67 1.71 1h4tD1 ARG 303 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 1h4tD1 ARG 303 HD3 -0.00 0.03 0.03 -0.04 3.22 3.25 1h4tD1 VAL 304 H 0.00 0.49 -0.17 -0.55 8.24 8.01 1h4tD1 VAL 304 HA 0.05 0.04 0.37 -0.75 4.13 3.85 1h4tD1 VAL 304 HB 0.13 0.01 -0.03 -0.04 2.12 2.19 1h4tD1 VAL 304 HG13 0.21 0.01 -0.22 -0.04 0.97 0.93 1h4tD1 VAL 304 HG23 0.13 0.03 -0.01 -0.04 0.95 1.06 1h4tD1 LEU 305 H -0.03 0.56 0.00 -0.55 8.37 8.37 1h4tD1 LEU 305 HA 0.05 -0.02 0.36 -0.75 4.35 3.99 1h4tD1 LEU 305 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 1h4tD1 LEU 305 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 1h4tD1 LEU 305 HG -0.17 0.09 0.14 -0.04 1.64 1.65 1h4tD1 LEU 305 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.73 1h4tD1 LEU 305 HD23 0.19 -0.01 -0.01 -0.04 0.89 1.01 1h4tD1 GLU 306 H -0.01 0.48 -0.35 -0.55 8.60 8.17 1h4tD1 GLU 306 HA -0.01 0.00 0.40 -0.75 4.29 3.93 1h4tD1 GLU 306 HB2 -0.01 0.13 0.13 -0.04 2.09 2.30 1h4tD1 GLU 306 HB3 -0.00 0.11 0.14 -0.04 1.99 2.19 1h4tD1 GLU 306 HG2 -0.00 -0.02 -0.09 -0.04 2.34 2.19 1h4tD1 GLU 306 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1h4tD1 ALA 307 H 0.01 0.53 -0.04 -0.55 8.40 8.35 1h4tD1 ALA 307 HA 0.01 -0.00 0.41 -0.75 4.34 4.00 1h4tD1 ALA 307 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1h4tD1 ALA 308 H 0.03 0.81 -0.06 -0.55 8.40 8.63 1h4tD1 ALA 308 HA 0.01 -0.02 0.33 -0.75 4.34 3.92 1h4tD1 ALA 308 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1h4tD1 GLN 309 H 0.01 0.87 -0.02 -0.55 8.47 8.78 1h4tD1 GLN 309 HA -0.01 -0.03 0.41 -0.75 4.36 3.98 1h4tD1 GLN 309 HB2 -0.00 0.13 0.17 -0.04 2.15 2.41 1h4tD1 GLN 309 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 1h4tD1 GLN 309 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 1h4tD1 GLN 309 HG3 0.00 -0.02 0.07 -0.04 2.39 2.40 1h4tD1 GLN 309 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.84 1h4tD1 GLN 309 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 1h4tD1 GLY 310 H -0.00 0.59 -0.25 -0.55 8.43 8.22 1h4tD1 GLY 310 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 1h4tD1 GLY 310 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 1h4tD1 LEU 311 H -0.00 0.65 -0.10 -0.55 8.37 8.37 1h4tD1 LEU 311 HA -0.01 0.01 0.39 -0.75 4.35 3.98 1h4tD1 LEU 311 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.66 1h4tD1 LEU 311 HB3 -0.01 0.16 0.13 -0.04 1.64 1.88 1h4tD1 LEU 311 HG -0.02 -0.01 -0.27 -0.04 1.64 1.30 1h4tD1 LEU 311 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1h4tD1 LEU 311 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1h4tD1 ARG 312 H -0.01 0.57 -0.17 -0.55 8.46 8.29 1h4tD1 ARG 312 HA -0.02 -0.03 0.26 -0.75 4.34 3.79 1h4tD1 ARG 312 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.90 1h4tD1 ARG 312 HB3 -0.01 0.16 0.17 -0.04 1.80 2.08 1h4tD1 ARG 312 HG2 -0.02 -0.00 -0.05 -0.04 1.67 1.56 1h4tD1 ARG 312 HG3 -0.03 -0.10 -0.08 -0.04 1.67 1.42 1h4tD1 ARG 312 HD2 -0.01 0.03 -0.13 -0.04 3.22 3.07 1h4tD1 ARG 312 HD3 0.00 0.03 -0.03 -0.04 3.22 3.17 1h4tD1 GLN 313 H -0.01 0.60 -0.14 -0.55 8.47 8.38 1h4tD1 GLN 313 HA -0.01 0.00 0.46 -0.75 4.36 4.06 1h4tD1 GLN 313 HB2 -0.01 0.14 0.17 -0.04 2.15 2.41 1h4tD1 GLN 313 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1h4tD1 GLN 313 HG2 -0.01 0.19 0.07 -0.04 2.40 2.62 1h4tD1 GLN 313 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 1h4tD1 GLN 313 HE21 -0.00 0.00 0.02 -0.04 6.97 6.94 1h4tD1 GLN 313 HE22 -0.01 0.01 0.08 -0.04 7.69 7.72 1h4tD1 ALA 314 H -0.01 0.63 -0.06 -0.55 8.40 8.42 1h4tD1 ALA 314 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 1h4tD1 ALA 314 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1h4tD1 LEU 315 H -0.02 0.67 -0.19 -0.55 8.37 8.28 1h4tD1 LEU 315 HA -0.03 0.06 0.48 -0.75 4.35 4.11 1h4tD1 LEU 315 HB2 -0.02 0.11 0.04 -0.04 1.64 1.72 1h4tD1 LEU 315 HB3 -0.03 -0.06 -0.05 -0.04 1.64 1.45 1h4tD1 LEU 315 HG -0.03 0.20 -0.06 -0.04 1.64 1.70 1h4tD1 LEU 315 HD13 -0.03 -0.03 -0.19 -0.04 0.93 0.63 1h4tD1 LEU 315 HD23 -0.04 -0.02 -0.19 -0.04 0.89 0.60 1h4tD1 LEU 316 H -0.02 0.49 -0.06 -0.55 8.37 8.24 1h4tD1 LEU 316 HA -0.01 0.20 0.59 -0.75 4.35 4.37 1h4tD1 LEU 316 HB2 -0.01 0.06 0.22 -0.04 1.64 1.87 1h4tD1 LEU 316 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 1h4tD1 LEU 316 HG -0.01 0.26 0.14 -0.04 1.64 1.99 1h4tD1 LEU 316 HD13 -0.00 -0.05 -0.02 -0.04 0.93 0.83 1h4tD1 LEU 316 HD23 -0.01 0.04 0.13 -0.04 0.89 1.01 1h4tD1 ALA 317 H -0.01 0.57 -0.15 -0.55 8.40 8.26 1h4tD1 ALA 317 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 1h4tD1 ALA 317 HB3 -0.01 0.04 0.11 -0.04 1.41 1.50 1h4tD1 GLN 318 H -0.02 0.21 -0.70 -0.55 8.47 7.41 1h4tD1 GLN 318 HA -0.02 0.07 0.62 -0.75 4.36 4.28 1h4tD1 GLN 318 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 1h4tD1 GLN 318 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.06 1h4tD1 GLN 318 HG2 -0.02 0.20 0.08 -0.04 2.40 2.62 1h4tD1 GLN 318 HG3 -0.03 0.09 0.11 -0.04 2.39 2.52 1h4tD1 GLN 318 HE21 -0.02 -0.07 -0.08 -0.04 6.97 6.76 1h4tD1 GLN 318 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.54 1h4tD1 GLY 319 H -0.02 0.57 -0.37 -0.55 8.43 8.06 1h4tD1 GLY 319 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1h4tD1 GLY 319 HA3 -0.02 0.04 0.53 -0.51 4.01 4.05 1h4tD1 LEU 320 H -0.02 0.33 0.00 -0.55 8.37 8.13 1h4tD1 LEU 320 HA -0.02 0.17 0.73 -0.75 4.35 4.47 1h4tD1 LEU 320 HB2 -0.02 0.01 -0.07 -0.04 1.64 1.51 1h4tD1 LEU 320 HB3 -0.02 -0.08 -0.11 -0.04 1.64 1.39 1h4tD1 LEU 320 HG -0.03 0.06 -0.15 -0.04 1.64 1.48 1h4tD1 LEU 320 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 1h4tD1 LEU 320 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1h4tD1 ARG 321 H -0.02 0.20 0.10 -0.55 8.46 8.18 1h4tD1 ARG 321 HA -0.01 0.12 0.68 -0.75 4.34 4.37 1h4tD1 ARG 321 HB2 -0.02 -0.08 0.23 -0.04 1.90 1.99 1h4tD1 ARG 321 HB3 -0.02 0.21 0.20 -0.04 1.80 2.15 1h4tD1 ARG 321 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1h4tD1 ARG 321 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.63 1h4tD1 ARG 321 HD2 -0.02 0.05 0.09 -0.04 3.22 3.29 1h4tD1 ARG 321 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 1h4tD1 VAL 322 H -0.01 0.32 0.12 -0.55 8.24 8.12 1h4tD1 VAL 322 HA -0.03 0.22 1.01 -0.75 4.13 4.58 1h4tD1 VAL 322 HB -0.03 -0.04 -0.12 -0.04 2.12 1.89 1h4tD1 VAL 322 HG13 -0.02 0.05 0.01 -0.04 0.97 0.97 1h4tD1 VAL 322 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.64 1h4tD1 HIS 323 H -0.05 0.67 0.38 -0.55 8.41 8.87 1h4tD1 HIS 323 HA -0.08 0.14 0.88 -0.75 4.63 4.82 1h4tD1 HIS 323 HB2 -0.15 0.09 -0.11 -0.04 3.26 3.06 1h4tD1 HIS 323 HB3 -0.32 0.02 0.07 -0.04 3.20 2.92 1h4tD1 HIS 323 HD2 -0.97 0.00 -0.15 -0.04 6.97 5.81 1h4tD1 HIS 323 HE1 0.06 -0.05 -0.03 -0.04 7.75 7.69 1h4tD1 LEU 324 H -0.24 0.22 0.13 -0.55 8.37 7.94 1h4tD1 LEU 324 HA -0.23 0.15 0.92 -0.75 4.35 4.44 1h4tD1 LEU 324 HB2 -0.08 0.03 -0.00 -0.04 1.64 1.54 1h4tD1 LEU 324 HB3 -0.10 -0.00 0.17 -0.04 1.64 1.67 1h4tD1 LEU 324 HG -0.05 -0.10 -0.18 -0.04 1.64 1.26 1h4tD1 LEU 324 HD13 -0.03 0.04 -0.17 -0.04 0.93 0.72 1h4tD1 LEU 324 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 1h4tD1 ASP 325 H -0.22 0.71 0.22 -0.55 8.40 8.55 1h4tD1 ASP 325 HA -0.10 0.05 0.65 -0.75 4.63 4.47 1h4tD1 ASP 325 HB2 0.17 0.03 0.03 -0.04 2.71 2.90 1h4tD1 ASP 325 HB3 0.12 0.04 0.24 -0.04 2.70 3.06 1h4tD1 ASP 326 H -0.01 0.40 0.12 -0.55 8.40 8.35 1h4tD1 ASP 326 HA 0.06 0.10 0.35 -0.75 4.63 4.39 1h4tD1 ASP 326 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1h4tD1 ASP 326 HB3 0.05 -0.02 0.01 -0.04 2.70 2.70 1h4tD1 ARG 327 H 0.11 0.04 -0.29 -0.55 8.46 7.77 1h4tD1 ARG 327 HA 0.08 -0.05 0.35 -0.75 4.34 3.96 1h4tD1 ARG 327 HB2 0.16 0.07 0.07 -0.04 1.90 2.16 1h4tD1 ARG 327 HB3 0.17 -0.08 0.01 -0.04 1.80 1.86 1h4tD1 ARG 327 HG2 0.14 0.01 0.04 -0.04 1.67 1.82 1h4tD1 ARG 327 HG3 0.19 -0.03 0.05 -0.04 1.67 1.84 1h4tD1 ARG 327 HD2 0.23 -0.00 -0.02 -0.04 3.22 3.38 1h4tD1 ARG 327 HD3 0.20 0.05 -0.01 -0.04 3.22 3.42 1h4tD1 ASP 328 H 0.04 0.09 0.25 -0.55 8.40 8.23 1h4tD1 ASP 328 HA 0.02 0.25 0.74 -0.75 4.63 4.89 1h4tD1 ASP 328 HB2 0.10 -0.04 0.17 -0.04 2.71 2.89 1h4tD1 ASP 328 HB3 0.15 0.10 0.13 -0.04 2.70 3.03 1h4tD1 GLN 329 H -0.05 0.02 -0.19 -0.55 8.47 7.71 1h4tD1 GLN 329 HA -0.13 0.17 0.68 -0.75 4.36 4.33 1h4tD1 GLN 329 HB2 -0.27 0.03 0.13 -0.04 2.15 1.99 1h4tD1 GLN 329 HB3 -0.12 -0.02 0.05 -0.04 2.02 1.89 1h4tD1 GLN 329 HG2 -0.43 0.06 -0.20 -0.04 2.40 1.78 1h4tD1 GLN 329 HG3 -0.22 0.03 -0.03 -0.04 2.39 2.13 1h4tD1 GLN 329 HE21 0.06 -0.03 0.03 -0.04 6.97 6.99 1h4tD1 GLN 329 HE22 0.08 0.08 -0.02 -0.04 7.69 7.78 1h4tD1 HIS 330 H -0.05 0.24 -0.37 -0.55 8.41 7.68 1h4tD1 HIS 330 HA -0.29 0.15 0.85 -0.75 4.63 4.59 1h4tD1 HIS 330 HB2 -0.14 0.05 -0.05 -0.04 3.26 3.09 1h4tD1 HIS 330 HB3 -0.38 0.01 -0.03 -0.04 3.20 2.75 1h4tD1 HIS 330 HD2 -0.10 -0.06 -0.11 -0.04 6.97 6.65 1h4tD1 HIS 330 HE1 -0.38 0.02 -0.03 -0.04 7.75 7.32 1h4tD1 THR 331 H -0.03 0.10 0.13 -0.55 8.28 7.93 1h4tD1 THR 331 HA -0.04 0.22 0.58 -0.75 4.39 4.40 1h4tD1 THR 331 HB -0.01 0.09 0.11 -0.04 4.32 4.47 1h4tD1 THR 331 HG23 0.07 -0.03 0.11 -0.04 1.22 1.32 1h4tD1 PRO 332 HA -0.35 0.15 0.41 -0.51 4.44 4.14 1h4tD1 PRO 332 HB2 0.01 -0.04 0.09 -0.04 2.28 2.29 1h4tD1 PRO 332 HB3 -0.23 0.08 0.03 -0.04 2.02 1.85 1h4tD1 PRO 332 HG2 -0.07 -0.01 0.12 -0.04 2.03 2.03 1h4tD1 PRO 332 HG3 -0.17 0.20 0.12 -0.04 2.03 2.15 1h4tD1 PRO 332 HD2 -0.03 0.05 0.24 -0.04 3.68 3.90 1h4tD1 PRO 332 HD3 -0.08 0.25 0.28 -0.04 3.65 4.06 1h4tD1 GLY 333 H 0.04 0.13 -0.13 -0.55 8.43 7.92 1h4tD1 GLY 333 HA2 0.32 0.10 0.36 -0.51 4.01 4.27 1h4tD1 GLY 333 HA3 0.12 0.07 0.24 -0.51 4.01 3.93 1h4tD1 TYR 334 H 0.11 0.03 -0.36 -0.55 8.29 7.53 1h4tD1 TYR 334 HA -0.07 0.08 0.38 -0.75 4.56 4.20 1h4tD1 TYR 334 HB2 -0.04 -0.06 0.12 -0.04 3.06 3.04 1h4tD1 TYR 334 HB3 -0.06 0.26 0.16 -0.04 2.98 3.30 1h4tD1 TYR 334 HD2 -0.18 0.02 -0.14 -0.04 7.15 6.81 1h4tD1 TYR 334 HE2 -0.44 0.02 -0.04 -0.04 6.85 6.34 1h4tD1 LYS 335 H 0.01 0.43 -0.18 -0.55 8.42 8.13 1h4tD1 LYS 335 HA -0.35 0.01 0.39 -0.75 4.32 3.62 1h4tD1 LYS 335 HB2 -0.31 0.12 0.16 -0.04 1.87 1.80 1h4tD1 LYS 335 HB3 0.06 -0.02 -0.03 -0.04 1.79 1.76 1h4tD1 LYS 335 HG2 0.08 -0.06 -0.03 -0.04 1.46 1.41 1h4tD1 LYS 335 HG3 0.07 0.06 -0.12 -0.04 1.46 1.43 1h4tD1 LYS 335 HD2 -0.12 -0.07 -0.07 -0.04 1.69 1.39 1h4tD1 LYS 335 HD3 0.07 -0.02 0.01 -0.04 1.68 1.70 1h4tD1 LYS 335 HE2 0.11 -0.21 -0.03 -0.04 2.99 2.82 1h4tD1 LYS 335 HE3 0.04 -0.00 -0.09 -0.04 2.99 2.90 1h4tD1 PHE 336 H -0.26 0.76 0.03 -0.55 8.34 8.31 1h4tD1 PHE 336 HA 0.15 0.01 0.32 -0.75 4.62 4.34 1h4tD1 PHE 336 HB2 0.05 0.04 0.08 -0.04 3.15 3.28 1h4tD1 PHE 336 HB3 0.06 0.00 -0.01 -0.04 3.06 3.07 1h4tD1 PHE 336 HD2 0.10 -0.02 -0.14 -0.04 7.28 7.17 1h4tD1 PHE 336 HE2 0.06 -0.04 -0.11 -0.04 7.38 7.25 1h4tD1 PHE 336 HZ 0.04 -0.05 -0.05 -0.04 7.32 7.22 1h4tD1 HIS 337 H 0.06 0.43 -0.52 -0.55 8.41 7.83 1h4tD1 HIS 337 HA -0.03 0.05 0.53 -0.75 4.63 4.43 1h4tD1 HIS 337 HB2 -0.07 -0.03 0.09 -0.04 3.26 3.22 1h4tD1 HIS 337 HB3 -0.28 0.16 0.19 -0.04 3.20 3.23 1h4tD1 HIS 337 HD2 -0.04 -0.04 0.02 -0.04 6.97 6.87 1h4tD1 HIS 337 HE1 -0.13 0.02 -0.03 -0.04 7.75 7.57 1h4tD1 GLU 338 H -0.43 0.46 0.06 -0.55 8.60 8.15 1h4tD1 GLU 338 HA -0.46 0.07 0.45 -0.75 4.29 3.60 1h4tD1 GLU 338 HB2 -0.84 -0.01 0.12 -0.04 2.09 1.32 1h4tD1 GLU 338 HB3 -1.14 0.03 0.21 -0.04 1.99 1.05 1h4tD1 GLU 338 HG2 -1.40 0.01 -0.27 -0.04 2.34 0.64 1h4tD1 GLU 338 HG3 -0.65 0.06 0.02 -0.04 2.34 1.72 1h4tD1 TRP 339 H -0.48 0.60 -0.04 -0.55 7.97 7.51 1h4tD1 TRP 339 HA -0.10 0.05 0.37 -0.75 4.62 4.19 1h4tD1 TRP 339 HB2 0.05 0.05 -0.05 -0.04 3.23 3.24 1h4tD1 TRP 339 HB3 0.02 0.01 -0.02 -0.04 3.23 3.20 1h4tD1 TRP 339 HD1 0.04 -0.04 -0.22 -0.04 7.22 6.96 1h4tD1 TRP 339 HE1 0.01 -0.07 -0.07 -0.04 10.20 10.03 1h4tD1 TRP 339 HE3 -0.15 0.07 -0.10 -0.04 7.59 7.37 1h4tD1 TRP 339 HZ2 0.18 -0.08 -0.06 -0.04 7.44 7.45 1h4tD1 TRP 339 HZ3 -0.30 0.04 -0.07 -0.04 7.13 6.76 1h4tD1 TRP 339 HH2 -0.07 -0.03 -0.06 -0.04 7.19 6.98 1h4tD1 GLU 340 H -0.00 0.28 -0.50 -0.55 8.60 7.83 1h4tD1 GLU 340 HA 0.06 0.07 0.47 -0.75 4.29 4.14 1h4tD1 GLU 340 HB2 0.03 -0.04 0.13 -0.04 2.09 2.16 1h4tD1 GLU 340 HB3 -0.12 0.06 0.26 -0.04 1.99 2.15 1h4tD1 GLU 340 HG2 -0.07 0.20 -0.26 -0.04 2.34 2.17 1h4tD1 GLU 340 HG3 0.01 0.00 0.00 -0.04 2.34 2.31 1h4tD1 LEU 341 H -0.25 0.58 -0.02 -0.55 8.37 8.14 1h4tD1 LEU 341 HA -0.13 0.15 0.55 -0.75 4.35 4.16 1h4tD1 LEU 341 HB2 -0.43 0.25 0.28 -0.04 1.64 1.70 1h4tD1 LEU 341 HB3 -0.24 0.02 0.03 -0.04 1.64 1.42 1h4tD1 LEU 341 HG -0.31 0.01 0.06 -0.04 1.64 1.36 1h4tD1 LEU 341 HD13 -0.14 0.01 -0.06 -0.04 0.93 0.70 1h4tD1 LEU 341 HD23 -0.13 -0.04 0.01 -0.04 0.89 0.69 1h4tD1 LYS 342 H -0.07 0.46 -0.25 -0.55 8.42 8.00 1h4tD1 LYS 342 HA 0.03 0.06 0.63 -0.75 4.32 4.29 1h4tD1 LYS 342 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1h4tD1 LYS 342 HB3 -0.26 -0.07 0.12 -0.04 1.79 1.53 1h4tD1 LYS 342 HG2 -0.36 0.14 0.09 -0.04 1.46 1.29 1h4tD1 LYS 342 HG3 -0.33 0.05 0.02 -0.04 1.46 1.16 1h4tD1 LYS 342 HD2 -0.43 -0.09 -0.08 -0.04 1.69 1.04 1h4tD1 LYS 342 HD3 -1.58 -0.06 -0.00 -0.04 1.68 -0.01 1h4tD1 LYS 342 HE2 -0.33 -0.15 -0.02 -0.04 2.99 2.45 1h4tD1 LYS 342 HE3 -0.39 0.28 0.02 -0.04 2.99 2.86 1h4tD1 GLY 343 H 0.07 0.51 -0.69 -0.55 8.43 7.77 1h4tD1 GLY 343 HA2 0.10 0.32 0.09 -0.51 4.01 4.01 1h4tD1 GLY 343 HA3 0.13 -0.22 -0.10 -0.51 4.01 3.31 1h4tD1 VAL 344 H 0.16 0.38 -0.15 -0.55 8.24 8.07 1h4tD1 VAL 344 HA 0.04 0.17 0.45 -0.75 4.13 4.03 1h4tD1 VAL 344 HB 0.10 -0.07 -0.06 -0.04 2.12 2.04 1h4tD1 VAL 344 HG13 -0.07 0.01 -0.31 -0.04 0.97 0.56 1h4tD1 VAL 344 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.93 1h4tD1 PRO 345 HA -0.87 -0.01 0.46 -0.51 4.44 3.50 1h4tD1 PRO 345 HB2 -0.35 0.05 0.25 -0.04 2.28 2.18 1h4tD1 PRO 345 HB3 -1.43 -0.08 0.18 -0.04 2.02 0.65 1h4tD1 PRO 345 HG2 -0.21 -0.08 0.17 -0.04 2.03 1.87 1h4tD1 PRO 345 HG3 -0.37 0.26 0.18 -0.04 2.03 2.06 1h4tD1 PRO 345 HD2 -0.11 0.19 0.43 -0.04 3.68 4.15 1h4tD1 PRO 345 HD3 -0.07 0.17 0.36 -0.04 3.65 4.07 1h4tD1 PHE 346 H -0.05 0.58 0.13 -0.55 8.34 8.44 1h4tD1 PHE 346 HA -0.04 0.30 1.18 -0.75 4.62 5.31 1h4tD1 PHE 346 HB2 -0.08 -0.02 0.02 -0.04 3.15 3.03 1h4tD1 PHE 346 HB3 -0.03 -0.07 -0.09 -0.04 3.06 2.83 1h4tD1 PHE 346 HD2 -0.08 0.06 -0.18 -0.04 7.28 7.04 1h4tD1 PHE 346 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.14 1h4tD1 PHE 346 HZ 0.16 0.05 -0.10 -0.04 7.32 7.38 1h4tD1 ARG 347 H 0.17 0.75 0.33 -0.55 8.46 9.15 1h4tD1 ARG 347 HA 0.09 0.21 0.99 -0.75 4.34 4.88 1h4tD1 ARG 347 HB2 0.10 0.07 0.06 -0.04 1.90 2.09 1h4tD1 ARG 347 HB3 0.14 -0.11 -0.07 -0.04 1.80 1.72 1h4tD1 ARG 347 HG2 0.26 -0.00 -0.02 -0.04 1.67 1.86 1h4tD1 ARG 347 HG3 0.17 0.11 -0.24 -0.04 1.67 1.68 1h4tD1 ARG 347 HD2 0.40 -0.12 -0.07 -0.04 3.22 3.40 1h4tD1 ARG 347 HD3 0.48 -0.04 -0.08 -0.04 3.22 3.54 1h4tD1 VAL 348 H 0.07 0.63 0.26 -0.55 8.24 8.65 1h4tD1 VAL 348 HA 0.06 0.36 1.14 -0.75 4.13 4.93 1h4tD1 VAL 348 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 1h4tD1 VAL 348 HG13 0.03 -0.03 -0.32 -0.04 0.97 0.61 1h4tD1 VAL 348 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 1h4tD1 GLU 349 H 0.06 0.76 0.35 -0.55 8.60 9.22 1h4tD1 GLU 349 HA 0.24 0.24 0.84 -0.75 4.29 4.86 1h4tD1 GLU 349 HB2 0.03 -0.12 0.24 -0.04 2.09 2.20 1h4tD1 GLU 349 HB3 0.16 -0.03 0.05 -0.04 1.99 2.14 1h4tD1 GLU 349 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.23 1h4tD1 GLU 349 HG3 -0.04 0.11 -0.04 -0.04 2.34 2.33 1h4tD1 LEU 350 H 0.11 0.67 0.22 -0.55 8.37 8.82 1h4tD1 LEU 350 HA 0.05 0.12 1.02 -0.75 4.35 4.79 1h4tD1 LEU 350 HB2 0.05 0.04 -0.13 -0.04 1.64 1.57 1h4tD1 LEU 350 HB3 0.06 -0.07 0.15 -0.04 1.64 1.73 1h4tD1 LEU 350 HG 0.03 0.05 -0.05 -0.04 1.64 1.63 1h4tD1 LEU 350 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1h4tD1 LEU 350 HD23 0.05 0.01 -0.14 -0.04 0.89 0.76 1h4tD1 GLY 351 H 0.05 0.15 0.13 -0.55 8.43 8.22 1h4tD1 GLY 351 HA2 0.06 0.38 1.00 -0.51 4.01 4.94 1h4tD1 GLY 351 HA3 0.06 -0.03 0.32 -0.51 4.01 3.85 1h4tD1 PRO 352 HA 0.05 0.11 0.43 -0.51 4.44 4.52 1h4tD1 PRO 352 HB2 0.04 -0.02 0.13 -0.04 2.28 2.39 1h4tD1 PRO 352 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 1h4tD1 PRO 352 HG2 0.08 -0.03 0.10 -0.04 2.03 2.13 1h4tD1 PRO 352 HG3 0.10 0.06 0.21 -0.04 2.03 2.36 1h4tD1 PRO 352 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 1h4tD1 PRO 352 HD3 0.07 0.58 0.30 -0.04 3.65 4.56 1h4tD1 LYS 353 H 0.04 0.00 -0.04 -0.55 8.42 7.86 1h4tD1 LYS 353 HA 0.02 0.10 0.36 -0.75 4.32 4.05 1h4tD1 LYS 353 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 1h4tD1 LYS 353 HB3 0.02 0.08 -0.01 -0.04 1.79 1.84 1h4tD1 LYS 353 HG2 0.02 0.07 0.02 -0.04 1.46 1.53 1h4tD1 LYS 353 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1h4tD1 LYS 353 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 1h4tD1 LYS 353 HD3 0.04 0.00 0.13 -0.04 1.68 1.81 1h4tD1 LYS 353 HE2 0.03 0.08 0.00 -0.04 2.99 3.06 1h4tD1 LYS 353 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 1h4tD1 ASP 354 H 0.03 0.05 -0.20 -0.55 8.40 7.73 1h4tD1 ASP 354 HA 0.02 0.07 0.28 -0.75 4.63 4.24 1h4tD1 ASP 354 HB2 0.03 0.08 0.02 -0.04 2.71 2.79 1h4tD1 ASP 354 HB3 0.02 -0.01 -0.39 -0.04 2.70 2.27 1h4tD1 LEU 355 H 0.03 0.43 -0.19 -0.55 8.37 8.09 1h4tD1 LEU 355 HA 0.02 0.03 0.42 -0.75 4.35 4.07 1h4tD1 LEU 355 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 1h4tD1 LEU 355 HB3 0.03 0.12 0.15 -0.04 1.64 1.91 1h4tD1 LEU 355 HG 0.02 -0.00 -0.15 -0.04 1.64 1.46 1h4tD1 LEU 355 HD13 0.02 -0.01 0.06 -0.04 0.93 0.95 1h4tD1 LEU 355 HD23 0.03 0.00 -0.17 -0.04 0.89 0.72 1h4tD1 GLU 356 H 0.02 0.47 -0.25 -0.55 8.60 8.30 1h4tD1 GLU 356 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1h4tD1 GLU 356 HB2 0.01 0.27 0.18 -0.04 2.09 2.51 1h4tD1 GLU 356 HB3 0.01 -0.05 0.02 -0.04 1.99 1.94 1h4tD1 GLU 356 HG2 0.01 -0.05 0.06 -0.04 2.34 2.33 1h4tD1 GLU 356 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 1h4tD1 GLY 357 H 0.01 0.42 -0.25 -0.55 8.43 8.06 1h4tD1 GLY 357 HA2 0.01 0.12 0.73 -0.51 4.01 4.36 1h4tD1 GLY 357 HA3 0.01 -0.05 0.32 -0.51 4.01 3.77 1h4tD1 GLY 358 H 0.01 0.55 -0.50 -0.55 8.43 7.94 1h4tD1 GLY 358 HA2 0.01 0.06 0.37 -0.51 4.01 3.95 1h4tD1 GLY 358 HA3 0.00 -0.03 0.40 -0.51 4.01 3.88 1h4tD1 GLN 359 H 0.01 0.42 -0.21 -0.55 8.47 8.15 1h4tD1 GLN 359 HA 0.00 0.03 1.00 -0.75 4.36 4.64 1h4tD1 GLN 359 HB2 0.01 -0.09 -0.13 -0.04 2.15 1.90 1h4tD1 GLN 359 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 1h4tD1 GLN 359 HG2 0.00 -0.02 -0.29 -0.04 2.40 2.06 1h4tD1 GLN 359 HG3 0.01 0.26 -0.55 -0.04 2.39 2.06 1h4tD1 GLN 359 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.82 1h4tD1 GLN 359 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.52 1h4tD1 ALA 360 H 0.01 0.67 0.35 -0.55 8.40 8.87 1h4tD1 ALA 360 HA 0.02 0.01 0.60 -0.75 4.34 4.22 1h4tD1 ALA 360 HB3 0.02 0.04 -0.13 -0.04 1.41 1.30 1h4tD1 VAL 361 H 0.03 0.65 0.34 -0.55 8.24 8.71 1h4tD1 VAL 361 HA 0.01 0.24 1.05 -0.75 4.13 4.68 1h4tD1 VAL 361 HB 0.00 -0.04 0.24 -0.04 2.12 2.29 1h4tD1 VAL 361 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 1h4tD1 VAL 361 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.81 1h4tD1 LEU 362 H 0.02 0.71 0.38 -0.55 8.37 8.93 1h4tD1 LEU 362 HA 0.05 0.22 0.98 -0.75 4.35 4.84 1h4tD1 LEU 362 HB2 -0.01 -0.06 0.00 -0.04 1.64 1.53 1h4tD1 LEU 362 HB3 0.02 -0.01 0.19 -0.04 1.64 1.80 1h4tD1 LEU 362 HG 0.15 0.06 -0.34 -0.04 1.64 1.46 1h4tD1 LEU 362 HD13 -0.04 0.02 -0.15 -0.04 0.93 0.72 1h4tD1 LEU 362 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.49 1h4tD1 ALA 363 H 0.08 0.89 0.41 -0.55 8.40 9.23 1h4tD1 ALA 363 HA 0.06 0.17 1.03 -0.75 4.34 4.85 1h4tD1 ALA 363 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.40 1h4tD1 SER 364 H 0.09 0.63 0.23 -0.55 8.46 8.86 1h4tD1 SER 364 HA -0.10 0.25 0.97 -0.75 4.49 4.86 1h4tD1 SER 364 HB2 0.26 -0.02 -0.01 -0.04 3.95 4.15 1h4tD1 SER 364 HB3 0.10 0.15 -0.03 -0.04 3.93 4.12 1h4tD1 ARG 365 H -0.13 0.75 0.36 -0.55 8.46 8.89 1h4tD1 ARG 365 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1h4tD1 ARG 365 HB2 -0.01 0.34 0.08 -0.04 1.90 2.27 1h4tD1 ARG 365 HB3 0.20 -0.06 0.10 -0.04 1.80 2.00 1h4tD1 ARG 365 HG2 0.11 0.02 -0.11 -0.04 1.67 1.65 1h4tD1 ARG 365 HG3 0.13 -0.05 -0.10 -0.04 1.67 1.61 1h4tD1 ARG 365 HD2 0.05 -0.13 0.15 -0.04 3.22 3.25 1h4tD1 ARG 365 HD3 0.06 -0.03 0.05 -0.04 3.22 3.26 1h4tD1 LEU 366 H 0.13 0.03 -0.23 -0.55 8.37 7.76 1h4tD1 LEU 366 HA -0.05 0.16 0.57 -0.75 4.35 4.27 1h4tD1 LEU 366 HB2 -0.16 -0.06 0.08 -0.04 1.64 1.46 1h4tD1 LEU 366 HB3 -0.12 -0.01 0.00 -0.04 1.64 1.47 1h4tD1 LEU 366 HG -0.27 -0.01 0.04 -0.04 1.64 1.35 1h4tD1 LEU 366 HD13 -0.28 0.03 -0.05 -0.04 0.93 0.58 1h4tD1 LEU 366 HD23 -1.11 -0.01 0.04 -0.04 0.89 -0.23 1h4tD1 GLY 367 H 0.03 0.28 -0.53 -0.55 8.43 7.67 1h4tD1 GLY 367 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1h4tD1 GLY 367 HA3 0.00 0.17 0.88 -0.51 4.01 4.56 1h4tD1 GLY 368 H 0.01 0.07 0.13 -0.55 8.43 8.10 1h4tD1 GLY 368 HA2 0.02 -0.04 0.41 -0.51 4.01 3.89 1h4tD1 GLY 368 HA3 0.03 0.23 0.80 -0.51 4.01 4.56 1h4tD1 LYS 369 H 0.02 0.30 0.27 -0.55 8.42 8.46 1h4tD1 LYS 369 HA 0.04 0.36 0.81 -0.75 4.32 4.77 1h4tD1 LYS 369 HB2 -0.00 -0.05 -0.04 -0.04 1.87 1.74 1h4tD1 LYS 369 HB3 -0.00 -0.06 -0.07 -0.04 1.79 1.61 1h4tD1 LYS 369 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.43 1h4tD1 LYS 369 HG3 -0.01 -0.06 -0.44 -0.04 1.46 0.91 1h4tD1 LYS 369 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.50 1h4tD1 LYS 369 HD3 -0.06 -0.05 -0.10 -0.04 1.68 1.43 1h4tD1 LYS 369 HE2 -0.15 0.02 -0.07 -0.04 2.99 2.75 1h4tD1 LYS 369 HE3 -0.07 0.05 -0.08 -0.04 2.99 2.85 1h4tD1 GLU 370 H 0.03 0.38 0.21 -0.55 8.60 8.67 1h4tD1 GLU 370 HA 0.01 0.07 0.59 -0.75 4.29 4.20 1h4tD1 GLU 370 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 1h4tD1 GLU 370 HB3 0.03 0.09 -0.19 -0.04 1.99 1.88 1h4tD1 GLU 370 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 1h4tD1 GLU 370 HG3 0.01 -0.05 -0.36 -0.04 2.34 1.90 1h4tD1 THR 371 H 0.01 0.17 0.16 -0.55 8.28 8.07 1h4tD1 THR 371 HA 0.01 0.20 0.86 -0.75 4.39 4.70 1h4tD1 THR 371 HB 0.01 0.01 0.15 -0.04 4.32 4.45 1h4tD1 THR 371 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1h4tD1 LEU 372 H 0.00 0.68 0.43 -0.55 8.37 8.93 1h4tD1 LEU 372 HA -0.00 0.23 0.98 -0.75 4.35 4.81 1h4tD1 LEU 372 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.50 1h4tD1 LEU 372 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 1h4tD1 LEU 372 HG -0.00 -0.03 -0.41 -0.04 1.64 1.16 1h4tD1 LEU 372 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1h4tD1 LEU 372 HD23 -0.00 0.07 -0.09 -0.04 0.89 0.82 1h4tD1 PRO 373 HA -0.00 0.32 0.79 -0.51 4.44 5.04 1h4tD1 PRO 373 HB2 -0.01 -0.08 0.14 -0.04 2.28 2.29 1h4tD1 PRO 373 HB3 -0.00 0.13 0.17 -0.04 2.02 2.27 1h4tD1 PRO 373 HG2 -0.01 -0.15 0.18 -0.04 2.03 2.01 1h4tD1 PRO 373 HG3 -0.01 0.10 0.11 -0.04 2.03 2.20 1h4tD1 PRO 373 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1h4tD1 PRO 373 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1h4tD1 LEU 374 H -0.00 0.53 0.20 -0.55 8.37 8.55 1h4tD1 LEU 374 HA -0.01 0.05 0.30 -0.75 4.35 3.93 1h4tD1 LEU 374 HB2 0.00 0.05 -0.01 -0.04 1.64 1.64 1h4tD1 LEU 374 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.56 1h4tD1 LEU 374 HG 0.01 -0.04 -0.39 -0.04 1.64 1.18 1h4tD1 LEU 374 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1h4tD1 LEU 374 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1h4tD1 ALA 375 H -0.01 0.10 -0.33 -0.55 8.40 7.62 1h4tD1 ALA 375 HA -0.01 0.15 0.52 -0.75 4.34 4.24 1h4tD1 ALA 375 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1h4tD1 ALA 376 H -0.01 0.32 -0.25 -0.55 8.40 7.90 1h4tD1 ALA 376 HA -0.02 0.14 0.61 -0.75 4.34 4.31 1h4tD1 ALA 376 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1h4tD1 LEU 377 H -0.03 0.24 -0.27 -0.55 8.37 7.76 1h4tD1 LEU 377 HA -0.06 -0.02 0.28 -0.75 4.35 3.79 1h4tD1 LEU 377 HB2 -0.03 0.14 0.04 -0.04 1.64 1.74 1h4tD1 LEU 377 HB3 -0.04 0.04 -0.13 -0.04 1.64 1.46 1h4tD1 LEU 377 HG -0.07 -0.01 -0.11 -0.04 1.64 1.41 1h4tD1 LEU 377 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 1h4tD1 LEU 377 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 1h4tD1 PRO 378 HA -0.04 0.06 0.32 -0.51 4.44 4.26 1h4tD1 PRO 378 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 1h4tD1 PRO 378 HB3 -0.02 0.14 -0.07 -0.04 2.02 2.02 1h4tD1 PRO 378 HG2 -0.02 0.05 -0.00 -0.04 2.03 2.01 1h4tD1 PRO 378 HG3 -0.03 -0.01 -0.06 -0.04 2.03 1.90 1h4tD1 PRO 378 HD2 -0.02 0.25 -0.42 -0.04 3.68 3.44 1h4tD1 PRO 378 HD3 -0.03 0.15 -0.01 -0.04 3.65 3.72 1h4tD1 GLU 379 H -0.03 0.20 -0.38 -0.55 8.60 7.84 1h4tD1 GLU 379 HA -0.03 0.14 0.60 -0.75 4.29 4.25 1h4tD1 GLU 379 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1h4tD1 GLU 379 HB3 -0.02 0.06 0.10 -0.04 1.99 2.09 1h4tD1 GLU 379 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.32 1h4tD1 GLU 379 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.23 1h4tD1 ALA 380 H -0.05 0.38 -0.08 -0.55 8.40 8.10 1h4tD1 ALA 380 HA -0.04 0.09 0.62 -0.75 4.34 4.25 1h4tD1 ALA 380 HB3 -0.06 -0.02 0.01 -0.04 1.41 1.30 1h4tD1 LEU 381 H -0.10 0.61 0.04 -0.55 8.37 8.37 1h4tD1 LEU 381 HA -0.26 -0.07 0.29 -0.75 4.35 3.55 1h4tD1 LEU 381 HB2 -0.10 0.18 0.05 -0.04 1.64 1.72 1h4tD1 LEU 381 HB3 -0.15 -0.02 -0.12 -0.04 1.64 1.31 1h4tD1 LEU 381 HG -0.18 -0.00 0.02 -0.04 1.64 1.43 1h4tD1 LEU 381 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.59 1h4tD1 LEU 381 HD23 -0.50 -0.02 -0.10 -0.04 0.89 0.23 1h4tD1 PRO 382 HA -0.03 0.05 0.36 -0.51 4.44 4.31 1h4tD1 PRO 382 HB2 -0.03 0.00 0.03 -0.04 2.28 2.24 1h4tD1 PRO 382 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1h4tD1 PRO 382 HG2 -0.03 0.10 0.07 -0.04 2.03 2.13 1h4tD1 PRO 382 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 1h4tD1 PRO 382 HD2 -0.05 0.15 -0.64 -0.04 3.68 3.09 1h4tD1 PRO 382 HD3 -0.06 0.14 -0.05 -0.04 3.65 3.64 1h4tD1 GLY 383 H -0.03 0.34 -0.27 -0.55 8.43 7.92 1h4tD1 GLY 383 HA2 0.00 0.03 0.45 -0.51 4.01 3.99 1h4tD1 GLY 383 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 1h4tD1 LYS 384 H -0.06 0.44 -0.05 -0.55 8.42 8.20 1h4tD1 LYS 384 HA 0.09 0.00 0.42 -0.75 4.32 4.07 1h4tD1 LYS 384 HB2 -0.34 0.08 0.06 -0.04 1.87 1.62 1h4tD1 LYS 384 HB3 -0.14 -0.02 -0.03 -0.04 1.79 1.56 1h4tD1 LYS 384 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.34 1h4tD1 LYS 384 HG3 -0.09 0.14 -0.12 -0.04 1.46 1.35 1h4tD1 LYS 384 HD2 -0.27 -0.04 -0.19 -0.04 1.69 1.15 1h4tD1 LYS 384 HD3 -0.29 0.02 -0.10 -0.04 1.68 1.27 1h4tD1 LYS 384 HE2 -0.06 -0.01 -0.10 -0.04 2.99 2.78 1h4tD1 LYS 384 HE3 -0.07 -0.03 -0.10 -0.04 2.99 2.75 1h4tD1 LEU 385 H 0.03 0.69 -0.22 -0.55 8.37 8.32 1h4tD1 LEU 385 HA 0.35 0.03 0.48 -0.75 4.35 4.45 1h4tD1 LEU 385 HB2 0.04 0.24 0.16 -0.04 1.64 2.03 1h4tD1 LEU 385 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.63 1h4tD1 LEU 385 HG 0.03 0.03 -0.00 -0.04 1.64 1.66 1h4tD1 LEU 385 HD13 0.21 -0.01 0.03 -0.04 0.93 1.11 1h4tD1 LEU 385 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 1h4tD1 ASP 386 H 0.07 0.42 -0.10 -0.55 8.40 8.24 1h4tD1 ASP 386 HA 0.08 0.03 0.43 -0.75 4.63 4.41 1h4tD1 ASP 386 HB2 0.04 0.14 0.20 -0.04 2.71 3.05 1h4tD1 ASP 386 HB3 0.03 -0.07 0.07 -0.04 2.70 2.69 1h4tD1 ALA 387 H 0.14 0.34 -0.42 -0.55 8.40 7.92 1h4tD1 ALA 387 HA 0.09 0.01 0.50 -0.75 4.34 4.19 1h4tD1 ALA 387 HB3 0.12 0.04 0.10 -0.04 1.41 1.63 1h4tD1 PHE 388 H 0.35 0.63 -0.00 -0.55 8.34 8.77 1h4tD1 PHE 388 HA 0.02 -0.03 0.42 -0.75 4.62 4.27 1h4tD1 PHE 388 HB2 0.15 0.07 0.24 -0.04 3.15 3.58 1h4tD1 PHE 388 HB3 0.08 0.15 0.28 -0.04 3.06 3.53 1h4tD1 PHE 388 HD2 -0.21 -0.02 -0.03 -0.04 7.28 6.98 1h4tD1 PHE 388 HE2 -0.22 -0.06 0.04 -0.04 7.38 7.10 1h4tD1 PHE 388 HZ -0.13 0.06 -0.04 -0.04 7.32 7.16 1h4tD1 HIS 389 H 0.34 0.64 -0.07 -0.55 8.41 8.77 1h4tD1 HIS 389 HA 0.10 0.04 0.38 -0.75 4.63 4.39 1h4tD1 HIS 389 HB2 0.07 -0.01 0.13 -0.04 3.26 3.42 1h4tD1 HIS 389 HB3 0.05 0.09 0.18 -0.04 3.20 3.48 1h4tD1 HIS 389 HD2 -0.03 -0.04 -0.11 -0.04 6.97 6.75 1h4tD1 HIS 389 HE1 0.01 -0.12 -0.41 -0.04 7.75 7.19 1h4tD1 GLU 390 H 0.17 0.51 -0.11 -0.55 8.60 8.63 1h4tD1 GLU 390 HA 0.05 -0.02 0.41 -0.75 4.29 3.98 1h4tD1 GLU 390 HB2 0.10 0.26 0.28 -0.04 2.09 2.69 1h4tD1 GLU 390 HB3 0.06 -0.03 0.03 -0.04 1.99 2.01 1h4tD1 GLU 390 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 1h4tD1 GLU 390 HG3 0.09 -0.07 0.07 -0.04 2.34 2.39 1h4tD1 GLU 391 H -0.04 0.60 -0.27 -0.55 8.60 8.34 1h4tD1 GLU 391 HA -0.05 -0.07 0.47 -0.75 4.29 3.90 1h4tD1 GLU 391 HB2 -0.08 -0.02 0.11 -0.04 2.09 2.06 1h4tD1 GLU 391 HB3 -0.25 0.18 0.21 -0.04 1.99 2.09 1h4tD1 GLU 391 HG2 -0.15 -0.02 0.01 -0.04 2.34 2.13 1h4tD1 GLU 391 HG3 -0.17 0.04 -0.16 -0.04 2.34 2.00 1h4tD1 LEU 392 H -0.23 0.63 0.07 -0.55 8.37 8.29 1h4tD1 LEU 392 HA -0.20 -0.02 0.44 -0.75 4.35 3.82 1h4tD1 LEU 392 HB2 -0.31 0.14 0.23 -0.04 1.64 1.66 1h4tD1 LEU 392 HB3 -0.65 0.07 0.04 -0.04 1.64 1.06 1h4tD1 LEU 392 HG -0.49 0.06 0.05 -0.04 1.64 1.21 1h4tD1 LEU 392 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.64 1h4tD1 LEU 392 HD23 -0.34 -0.01 0.00 -0.04 0.89 0.50 1h4tD1 TYR 393 H -0.08 0.53 -0.11 -0.55 8.29 8.09 1h4tD1 TYR 393 HA -0.01 0.22 0.43 -0.75 4.56 4.44 1h4tD1 TYR 393 HB2 -0.25 0.06 0.09 -0.04 3.06 2.92 1h4tD1 TYR 393 HB3 -0.08 0.03 0.13 -0.04 2.98 3.01 1h4tD1 TYR 393 HD2 0.02 0.05 -0.22 -0.04 7.15 6.96 1h4tD1 TYR 393 HE2 0.06 -0.04 -0.28 -0.04 6.85 6.55 1h4tD1 ARG 394 H 0.03 0.72 -0.02 -0.55 8.46 8.64 1h4tD1 ARG 394 HA -0.05 -0.08 0.40 -0.75 4.34 3.85 1h4tD1 ARG 394 HB2 0.02 0.12 0.21 -0.04 1.90 2.21 1h4tD1 ARG 394 HB3 -0.03 0.10 0.25 -0.04 1.80 2.08 1h4tD1 ARG 394 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1h4tD1 ARG 394 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 1h4tD1 ARG 394 HD2 0.00 -0.07 -0.00 -0.04 3.22 3.11 1h4tD1 ARG 394 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 1h4tD1 ARG 395 H -0.05 0.75 0.00 -0.55 8.46 8.61 1h4tD1 ARG 395 HA -0.01 -0.10 0.43 -0.75 4.34 3.91 1h4tD1 ARG 395 HB2 -0.03 0.19 0.16 -0.04 1.90 2.18 1h4tD1 ARG 395 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 1h4tD1 ARG 395 HG2 -0.03 -0.14 0.08 -0.04 1.67 1.53 1h4tD1 ARG 395 HG3 -0.07 0.33 0.12 -0.04 1.67 2.01 1h4tD1 ARG 395 HD2 -0.08 0.08 0.01 -0.04 3.22 3.19 1h4tD1 ARG 395 HD3 -0.04 -0.06 0.03 -0.04 3.22 3.12 1h4tD1 ALA 396 H -0.05 0.69 -0.11 -0.55 8.40 8.38 1h4tD1 ALA 396 HA -0.02 0.02 0.49 -0.75 4.34 4.07 1h4tD1 ALA 396 HB3 -0.04 0.03 0.22 -0.04 1.41 1.57 1h4tD1 LEU 397 H -0.24 0.72 -0.04 -0.55 8.37 8.26 1h4tD1 LEU 397 HA -0.11 -0.02 0.48 -0.75 4.35 3.95 1h4tD1 LEU 397 HB2 -0.19 0.23 0.26 -0.04 1.64 1.90 1h4tD1 LEU 397 HB3 -0.08 -0.11 -0.01 -0.04 1.64 1.40 1h4tD1 LEU 397 HG -0.79 0.08 0.02 -0.04 1.64 0.91 1h4tD1 LEU 397 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1h4tD1 LEU 397 HD23 -0.05 -0.03 0.02 -0.04 0.89 0.79 1h4tD1 ALA 398 H -0.04 0.71 0.05 -0.55 8.40 8.57 1h4tD1 ALA 398 HA -0.01 -0.08 0.41 -0.75 4.34 3.91 1h4tD1 ALA 398 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1h4tD1 PHE 399 H 0.15 0.73 -0.10 -0.55 8.34 8.58 1h4tD1 PHE 399 HA 0.09 -0.04 0.39 -0.75 4.62 4.30 1h4tD1 PHE 399 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.19 1h4tD1 PHE 399 HB3 -0.06 0.17 0.15 -0.04 3.06 3.28 1h4tD1 PHE 399 HD2 -0.10 -0.02 -0.21 -0.04 7.28 6.91 1h4tD1 PHE 399 HE2 -0.39 -0.01 -0.05 -0.04 7.38 6.89 1h4tD1 PHE 399 HZ -0.72 0.00 -0.09 -0.04 7.32 6.48 1h4tD1 ARG 400 H 0.17 0.52 -0.19 -0.55 8.46 8.40 1h4tD1 ARG 400 HA 0.18 0.02 0.34 -0.75 4.34 4.12 1h4tD1 ARG 400 HB2 0.14 0.08 0.13 -0.04 1.90 2.21 1h4tD1 ARG 400 HB3 0.08 0.08 0.16 -0.04 1.80 2.09 1h4tD1 ARG 400 HG2 0.18 -0.05 -0.22 -0.04 1.67 1.53 1h4tD1 ARG 400 HG3 0.34 -0.03 -0.03 -0.04 1.67 1.90 1h4tD1 ARG 400 HD2 0.25 -0.09 -0.13 -0.04 3.22 3.21 1h4tD1 ARG 400 HD3 0.24 0.04 -0.10 -0.04 3.22 3.36 1h4tD1 GLU 401 H 0.03 0.68 -0.07 -0.55 8.60 8.69 1h4tD1 GLU 401 HA 0.00 -0.06 0.41 -0.75 4.29 3.89 1h4tD1 GLU 401 HB2 -0.03 0.14 0.21 -0.04 2.09 2.38 1h4tD1 GLU 401 HB3 -0.02 -0.11 0.06 -0.04 1.99 1.88 1h4tD1 GLU 401 HG2 0.00 -0.10 0.02 -0.04 2.34 2.21 1h4tD1 GLU 401 HG3 0.00 0.47 0.02 -0.04 2.34 2.80 1h4tD1 ASP 402 H -0.09 0.75 -0.01 -0.55 8.40 8.50 1h4tD1 ASP 402 HA -0.20 -0.06 0.38 -0.75 4.63 4.00 1h4tD1 ASP 402 HB2 -0.28 0.12 0.10 -0.04 2.71 2.61 1h4tD1 ASP 402 HB3 -0.38 -0.09 0.16 -0.04 2.70 2.34 1h4tD1 HIS 403 H -0.11 0.34 -0.99 -0.55 8.41 7.11 1h4tD1 HIS 403 HA -0.21 0.10 0.82 -0.75 4.63 4.59 1h4tD1 HIS 403 HB2 -0.43 0.09 0.07 -0.04 3.26 2.95 1h4tD1 HIS 403 HB3 -0.29 -0.07 0.18 -0.04 3.20 2.98 1h4tD1 HIS 403 HD2 -0.28 0.15 0.08 -0.04 6.97 6.88 1h4tD1 HIS 403 HE1 -0.55 -0.12 -0.01 -0.04 7.75 7.03 1h4tD1 THR 404 H -0.04 0.47 0.07 -0.55 8.28 8.23 1h4tD1 THR 404 HA 0.13 0.13 0.92 -0.75 4.39 4.82 1h4tD1 THR 404 HB 0.05 0.03 0.13 -0.04 4.32 4.49 1h4tD1 THR 404 HG23 0.05 -0.07 -0.17 -0.04 1.22 0.99 1h4tD1 ARG 405 H 0.03 0.42 0.10 -0.55 8.46 8.47 1h4tD1 ARG 405 HA -0.02 0.09 0.85 -0.75 4.34 4.51 1h4tD1 ARG 405 HB2 -0.05 0.13 -0.28 -0.04 1.90 1.66 1h4tD1 ARG 405 HB3 -0.03 0.02 0.01 -0.04 1.80 1.76 1h4tD1 ARG 405 HG2 -0.02 0.09 -0.33 -0.04 1.67 1.37 1h4tD1 ARG 405 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 1h4tD1 ARG 405 HD2 -0.05 0.05 -0.06 -0.04 3.22 3.12 1h4tD1 ARG 405 HD3 -0.04 -0.02 -0.08 -0.04 3.22 3.04 1h4tD1 LYS 406 H -0.01 0.16 0.15 -0.55 8.42 8.17 1h4tD1 LYS 406 HA -0.02 0.11 0.70 -0.75 4.32 4.35 1h4tD1 LYS 406 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 1h4tD1 LYS 406 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1h4tD1 LYS 406 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1h4tD1 LYS 406 HG3 -0.02 0.02 0.04 -0.04 1.46 1.47 1h4tD1 LYS 406 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1h4tD1 LYS 406 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 1h4tD1 LYS 406 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.89 1h4tD1 LYS 406 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1h4tD1 VAL 407 H 0.01 0.65 0.30 -0.55 8.24 8.65 1h4tD1 VAL 407 HA 0.05 0.16 0.93 -0.75 4.13 4.52 1h4tD1 VAL 407 HB 0.11 -0.15 -0.03 -0.04 2.12 2.01 1h4tD1 VAL 407 HG13 0.01 0.07 -0.44 -0.04 0.97 0.57 1h4tD1 VAL 407 HG23 0.13 -0.01 -0.15 -0.04 0.95 0.88 1h4tD1 ASP 408 H 0.08 0.05 0.20 -0.55 8.40 8.20 1h4tD1 ASP 408 HA 0.17 0.20 0.94 -0.75 4.63 5.19 1h4tD1 ASP 408 HB2 0.09 -0.00 0.04 -0.04 2.71 2.80 1h4tD1 ASP 408 HB3 0.13 0.01 0.13 -0.04 2.70 2.94 1h4tD1 THR 409 H 0.10 0.04 0.22 -0.55 8.28 8.09 1h4tD1 THR 409 HA 0.08 0.33 0.98 -0.75 4.39 5.04 1h4tD1 THR 409 HB 0.07 -0.00 0.16 -0.04 4.32 4.51 1h4tD1 THR 409 HG23 0.05 0.04 -0.09 -0.04 1.22 1.18 1h4tD1 TYR 410 H 0.16 0.28 0.22 -0.55 8.29 8.41 1h4tD1 TYR 410 HA -0.03 0.07 0.43 -0.75 4.56 4.27 1h4tD1 TYR 410 HB2 -0.07 0.25 0.28 -0.04 3.06 3.49 1h4tD1 TYR 410 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 1h4tD1 TYR 410 HD2 -0.26 -0.02 0.01 -0.04 7.15 6.84 1h4tD1 TYR 410 HE2 -0.42 0.01 -0.04 -0.04 6.85 6.36 1h4tD1 GLU 411 H 0.09 0.03 -0.24 -0.55 8.60 7.93 1h4tD1 GLU 411 HA -0.04 0.17 0.45 -0.75 4.29 4.13 1h4tD1 GLU 411 HB2 0.02 0.03 0.07 -0.04 2.09 2.18 1h4tD1 GLU 411 HB3 0.03 -0.08 0.07 -0.04 1.99 1.97 1h4tD1 GLU 411 HG2 0.00 0.03 -0.26 -0.04 2.34 2.07 1h4tD1 GLU 411 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1h4tD1 ALA 412 H 0.07 0.01 -0.13 -0.55 8.40 7.80 1h4tD1 ALA 412 HA 0.02 0.13 0.42 -0.75 4.34 4.16 1h4tD1 ALA 412 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 1h4tD1 PHE 413 H 0.21 0.42 -0.19 -0.55 8.34 8.22 1h4tD1 PHE 413 HA -0.02 0.04 0.33 -0.75 4.62 4.22 1h4tD1 PHE 413 HB2 0.03 -0.04 -0.01 -0.04 3.15 3.10 1h4tD1 PHE 413 HB3 0.06 0.10 0.13 -0.04 3.06 3.31 1h4tD1 PHE 413 HD2 -0.16 0.04 -0.23 -0.04 7.28 6.89 1h4tD1 PHE 413 HE2 -0.66 0.02 -0.13 -0.04 7.38 6.57 1h4tD1 PHE 413 HZ 0.04 0.00 -0.18 -0.04 7.32 7.14 1h4tD1 LYS 414 H 0.10 0.49 -0.21 -0.55 8.42 8.25 1h4tD1 LYS 414 HA 0.04 0.02 0.27 -0.75 4.32 3.89 1h4tD1 LYS 414 HB2 -0.07 0.11 0.14 -0.04 1.87 2.01 1h4tD1 LYS 414 HB3 -0.06 0.01 0.02 -0.04 1.79 1.71 1h4tD1 LYS 414 HG2 -0.21 -0.05 0.04 -0.04 1.46 1.19 1h4tD1 LYS 414 HG3 -0.42 0.25 0.13 -0.04 1.46 1.38 1h4tD1 LYS 414 HD2 -0.15 -0.05 0.00 -0.04 1.69 1.45 1h4tD1 LYS 414 HD3 -0.13 0.05 0.00 -0.04 1.68 1.57 1h4tD1 LYS 414 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.77 1h4tD1 LYS 414 HE3 -0.45 -0.00 -0.06 -0.04 2.99 2.44 1h4tD1 GLU 415 H -0.02 0.20 -0.55 -0.55 8.60 7.68 1h4tD1 GLU 415 HA -0.05 0.06 0.48 -0.75 4.29 4.03 1h4tD1 GLU 415 HB2 -0.03 0.08 0.17 -0.04 2.09 2.28 1h4tD1 GLU 415 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.91 1h4tD1 GLU 415 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 1h4tD1 GLU 415 HG3 -0.02 0.25 0.07 -0.04 2.34 2.60 1h4tD1 ALA 416 H -0.08 0.59 0.06 -0.55 8.40 8.41 1h4tD1 ALA 416 HA -0.08 0.03 0.36 -0.75 4.34 3.89 1h4tD1 ALA 416 HB3 -0.13 0.02 0.06 -0.04 1.41 1.31 1h4tD1 VAL 417 H -0.31 0.53 -0.11 -0.55 8.24 7.81 1h4tD1 VAL 417 HA -0.15 0.35 0.43 -0.75 4.13 4.01 1h4tD1 VAL 417 HB -0.12 -0.09 0.09 -0.04 2.12 1.95 1h4tD1 VAL 417 HG13 -0.67 -0.01 -0.10 -0.04 0.97 0.15 1h4tD1 VAL 417 HG23 -0.12 0.03 -0.13 -0.04 0.95 0.69 1h4tD1 GLN 418 H -0.10 0.32 -0.96 -0.55 8.47 7.19 1h4tD1 GLN 418 HA -0.07 0.08 0.74 -0.75 4.36 4.35 1h4tD1 GLN 418 HB2 -0.06 0.14 0.15 -0.04 2.15 2.34 1h4tD1 GLN 418 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1h4tD1 GLN 418 HG2 -0.04 -0.11 0.06 -0.04 2.40 2.27 1h4tD1 GLN 418 HG3 -0.04 -0.02 0.13 -0.04 2.39 2.42 1h4tD1 GLN 418 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 1h4tD1 GLN 418 HE22 -0.03 -0.06 0.04 -0.04 7.69 7.60 1h4tD1 GLU 419 H -0.07 0.43 0.10 -0.55 8.60 8.50 1h4tD1 GLU 419 HA -0.02 0.12 0.93 -0.75 4.29 4.58 1h4tD1 GLU 419 HB2 -0.06 0.04 0.14 -0.04 2.09 2.18 1h4tD1 GLU 419 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 1h4tD1 GLU 419 HG2 -0.05 0.00 -0.11 -0.04 2.34 2.13 1h4tD1 GLU 419 HG3 -0.08 -0.08 -0.02 -0.04 2.34 2.12 1h4tD1 GLY 420 H -0.08 0.50 0.25 -0.55 8.43 8.55 1h4tD1 GLY 420 HA2 -0.18 0.33 0.45 -0.51 4.01 4.10 1h4tD1 GLY 420 HA3 -0.12 0.15 0.69 -0.51 4.01 4.22 1h4tD1 PHE 421 H -0.09 0.37 0.28 -0.55 8.34 8.35 1h4tD1 PHE 421 HA -0.02 0.21 0.64 -0.75 4.62 4.69 1h4tD1 PHE 421 HB2 -0.01 0.07 0.20 -0.04 3.15 3.37 1h4tD1 PHE 421 HB3 -0.01 -0.14 -0.04 -0.04 3.06 2.84 1h4tD1 PHE 421 HD2 0.00 0.13 -0.06 -0.04 7.28 7.31 1h4tD1 PHE 421 HE2 0.01 -0.04 -0.20 -0.04 7.38 7.12 1h4tD1 PHE 421 HZ 0.01 -0.03 -0.45 -0.04 7.32 6.81 1h4tD1 ALA 422 H 0.18 0.56 0.31 -0.55 8.40 8.91 1h4tD1 ALA 422 HA -0.01 0.32 0.93 -0.75 4.34 4.82 1h4tD1 ALA 422 HB3 -0.26 -0.04 -0.04 -0.04 1.41 1.03 1h4tD1 LEU 423 H 0.02 0.57 0.10 -0.55 8.37 8.51 1h4tD1 LEU 423 HA 0.05 0.26 0.74 -0.75 4.35 4.64 1h4tD1 LEU 423 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 1h4tD1 LEU 423 HB3 -0.08 -0.03 -0.00 -0.04 1.64 1.48 1h4tD1 LEU 423 HG -0.07 0.05 -0.14 -0.04 1.64 1.45 1h4tD1 LEU 423 HD13 -0.04 0.02 -0.30 -0.04 0.93 0.57 1h4tD1 LEU 423 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 1h4tD1 ALA 424 H 0.21 0.61 0.27 -0.55 8.40 8.95 1h4tD1 ALA 424 HA -0.05 0.29 1.05 -0.75 4.34 4.88 1h4tD1 ALA 424 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 1h4tD1 PHE 425 H 0.15 0.21 0.18 -0.55 8.34 8.33 1h4tD1 PHE 425 HA 0.16 0.19 0.61 -0.75 4.62 4.83 1h4tD1 PHE 425 HB2 0.06 0.15 -0.06 -0.04 3.15 3.26 1h4tD1 PHE 425 HB3 0.04 -0.09 -0.31 -0.04 3.06 2.66 1h4tD1 PHE 425 HD2 0.06 0.09 -0.10 -0.04 7.28 7.29 1h4tD1 PHE 425 HE2 0.04 0.08 -0.40 -0.04 7.38 7.05 1h4tD1 PHE 425 HZ 0.03 0.04 -0.25 -0.04 7.32 7.10 1h4tD1 HIS 426 H 0.42 0.37 0.20 -0.55 8.41 8.86 1h4tD1 HIS 426 HA 0.18 0.00 0.80 -0.75 4.63 4.85 1h4tD1 HIS 426 HB2 0.45 0.17 -0.24 -0.04 3.26 3.61 1h4tD1 HIS 426 HB3 0.42 0.05 -0.00 -0.04 3.20 3.63 1h4tD1 HIS 426 HD2 0.21 0.13 -0.03 -0.04 6.97 7.23 1h4tD1 HIS 426 HE1 0.11 0.21 0.03 -0.04 7.75 8.05 1h4tD1 CYS 427 H -0.60 0.07 0.14 -0.55 8.50 7.57 1h4tD1 CYS 427 HA -0.05 0.45 0.46 -0.75 4.58 4.69 1h4tD1 CYS 427 HB2 -0.06 0.12 0.07 -0.04 2.97 3.06 1h4tD1 CYS 427 HB3 -0.13 -0.01 0.05 -0.04 2.97 2.84 1h4tD1 GLY 428 H 0.73 0.01 -0.23 -0.55 8.43 8.40 1h4tD1 GLY 428 HA2 0.33 0.02 0.23 -0.51 4.01 4.09 1h4tD1 GLY 428 HA3 -0.04 0.26 0.70 -0.51 4.01 4.43 1h4tD1 ASP 429 H 0.15 -0.01 -0.22 -0.55 8.40 7.77 1h4tD1 ASP 429 HA 0.08 0.19 0.59 -0.75 4.63 4.73 1h4tD1 ASP 429 HB2 0.04 0.18 0.05 -0.04 2.71 2.93 1h4tD1 ASP 429 HB3 0.08 -0.10 0.12 -0.04 2.70 2.75 1h4tD1 LYS 430 H 0.08 0.27 0.20 -0.55 8.42 8.42 1h4tD1 LYS 430 HA 0.09 0.07 0.38 -0.75 4.32 4.10 1h4tD1 LYS 430 HB2 0.06 0.01 0.12 -0.04 1.87 2.01 1h4tD1 LYS 430 HB3 0.06 0.09 0.01 -0.04 1.79 1.91 1h4tD1 LYS 430 HG2 0.07 -0.09 0.04 -0.04 1.46 1.43 1h4tD1 LYS 430 HG3 0.07 0.02 0.11 -0.04 1.46 1.62 1h4tD1 LYS 430 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1h4tD1 LYS 430 HD3 0.05 0.08 -0.03 -0.04 1.68 1.73 1h4tD1 LYS 430 HE2 0.06 -0.09 -0.18 -0.04 2.99 2.74 1h4tD1 LYS 430 HE3 0.05 -0.01 0.00 -0.04 2.99 3.00 1h4tD1 ALA 431 H 0.06 0.09 -0.12 -0.55 8.40 7.88 1h4tD1 ALA 431 HA 0.05 0.16 0.38 -0.75 4.34 4.18 1h4tD1 ALA 431 HB3 0.04 0.03 0.05 -0.04 1.41 1.48 1h4tD1 CYS 432 H 0.10 0.04 -0.28 -0.55 8.50 7.81 1h4tD1 CYS 432 HA 0.05 0.13 0.38 -0.75 4.58 4.38 1h4tD1 CYS 432 HB2 0.03 0.01 0.09 -0.04 2.97 3.05 1h4tD1 CYS 432 HB3 0.19 0.03 0.10 -0.04 2.97 3.26 1h4tD1 GLU 433 H 0.23 0.45 -0.13 -0.55 8.60 8.60 1h4tD1 GLU 433 HA 0.18 0.01 0.34 -0.75 4.29 4.07 1h4tD1 GLU 433 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 1h4tD1 GLU 433 HB3 0.04 0.10 0.07 -0.04 1.99 2.16 1h4tD1 GLU 433 HG2 0.01 0.09 -0.11 -0.04 2.34 2.28 1h4tD1 GLU 433 HG3 -0.15 -0.02 -0.01 -0.04 2.34 2.13 1h4tD1 ARG 434 H 0.09 0.56 -0.25 -0.55 8.46 8.30 1h4tD1 ARG 434 HA 0.07 0.06 0.42 -0.75 4.34 4.14 1h4tD1 ARG 434 HB2 0.06 0.10 0.14 -0.04 1.90 2.15 1h4tD1 ARG 434 HB3 0.06 0.09 0.11 -0.04 1.80 2.02 1h4tD1 ARG 434 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1h4tD1 ARG 434 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1h4tD1 ARG 434 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.19 1h4tD1 ARG 434 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 1h4tD1 LEU 435 H 0.07 0.39 -0.21 -0.55 8.37 8.07 1h4tD1 LEU 435 HA 0.06 0.03 0.42 -0.75 4.35 4.11 1h4tD1 LEU 435 HB2 0.04 0.06 0.27 -0.04 1.64 1.97 1h4tD1 LEU 435 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1h4tD1 LEU 435 HG 0.02 -0.06 -0.01 -0.04 1.64 1.55 1h4tD1 LEU 435 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1h4tD1 LEU 435 HD23 0.04 0.02 -0.01 -0.04 0.89 0.89 1h4tD1 ILE 436 H 0.09 0.49 -0.09 -0.55 8.25 8.19 1h4tD1 ILE 436 HA 0.17 -0.00 0.36 -0.75 4.18 3.95 1h4tD1 ILE 436 HB 0.19 0.19 0.09 -0.04 1.89 2.33 1h4tD1 ILE 436 HG12 -0.24 -0.03 -0.02 -0.04 1.49 1.16 1h4tD1 ILE 436 HG13 0.03 0.19 0.04 -0.04 1.21 1.43 1h4tD1 ILE 436 HG23 0.13 0.01 -0.17 -0.04 0.93 0.85 1h4tD1 ILE 436 HD13 0.04 -0.06 -0.09 -0.04 0.88 0.73 1h4tD1 GLN 437 H 0.13 0.33 -0.33 -0.55 8.47 8.06 1h4tD1 GLN 437 HA 0.16 0.11 0.46 -0.75 4.36 4.33 1h4tD1 GLN 437 HB2 0.12 0.04 0.11 -0.04 2.15 2.38 1h4tD1 GLN 437 HB3 0.09 0.06 0.15 -0.04 2.02 2.28 1h4tD1 GLN 437 HG2 0.07 -0.02 -0.27 -0.04 2.40 2.14 1h4tD1 GLN 437 HG3 0.09 0.08 -0.24 -0.04 2.39 2.28 1h4tD1 GLN 437 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.89 1h4tD1 GLN 437 HE22 0.06 0.07 -0.07 -0.04 7.69 7.71 1h4tD1 GLU 438 H 0.09 0.54 0.01 -0.55 8.60 8.69 1h4tD1 GLU 438 HA 0.06 0.03 0.41 -0.75 4.29 4.03 1h4tD1 GLU 438 HB2 0.06 0.05 0.17 -0.04 2.09 2.34 1h4tD1 GLU 438 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 1h4tD1 GLU 438 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 1h4tD1 GLU 438 HG3 0.06 0.20 0.10 -0.04 2.34 2.66 1h4tD1 GLU 439 H 0.11 0.45 -0.30 -0.55 8.60 8.31 1h4tD1 GLU 439 HA 0.07 0.08 0.58 -0.75 4.29 4.26 1h4tD1 GLU 439 HB2 0.19 0.01 0.13 -0.04 2.09 2.38 1h4tD1 GLU 439 HB3 0.11 -0.05 -0.01 -0.04 1.99 2.00 1h4tD1 GLU 439 HG2 0.09 -0.04 -0.01 -0.04 2.34 2.34 1h4tD1 GLU 439 HG3 0.09 0.05 0.01 -0.04 2.34 2.44 1h4tD1 THR 440 H 0.14 0.70 0.15 -0.55 8.28 8.73 1h4tD1 THR 440 HA 0.06 0.23 0.97 -0.75 4.39 4.89 1h4tD1 THR 440 HB 0.16 0.03 0.11 -0.04 4.32 4.58 1h4tD1 THR 440 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.16 1h4tD1 THR 441 H 0.10 0.49 0.04 -0.55 8.28 8.37 1h4tD1 THR 441 HA 0.07 0.15 0.38 -0.75 4.39 4.24 1h4tD1 THR 441 HB 0.03 -0.09 0.16 -0.04 4.32 4.38 1h4tD1 THR 441 HG23 0.03 -0.02 -0.33 -0.04 1.22 0.87 1h4tD1 ALA 442 H 0.18 -0.05 -0.68 -0.55 8.40 7.30 1h4tD1 ALA 442 HA 0.11 0.16 0.43 -0.75 4.34 4.28 1h4tD1 ALA 442 HB3 0.28 -0.02 -0.12 -0.04 1.41 1.51 1h4tD1 THR 443 H 0.13 0.76 0.36 -0.55 8.28 8.98 1h4tD1 THR 443 HA 0.13 0.12 0.88 -0.75 4.39 4.77 1h4tD1 THR 443 HB 0.02 0.03 0.02 -0.04 4.32 4.34 1h4tD1 THR 443 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 1h4tD1 THR 444 H -0.12 0.08 0.10 -0.55 8.28 7.80 1h4tD1 THR 444 HA -0.72 0.20 0.71 -0.75 4.39 3.83 1h4tD1 THR 444 HB -0.40 0.01 -0.09 -0.04 4.32 3.80 1h4tD1 THR 444 HG23 -0.94 -0.01 -0.08 -0.04 1.22 0.15 1h4tD1 ARG 445 H -0.21 0.74 0.31 -0.55 8.46 8.75 1h4tD1 ARG 445 HA -0.02 0.11 0.63 -0.75 4.34 4.30 1h4tD1 ARG 445 HB2 -0.06 0.01 -0.05 -0.04 1.90 1.76 1h4tD1 ARG 445 HB3 0.05 -0.06 -0.11 -0.04 1.80 1.64 1h4tD1 ARG 445 HG2 0.08 0.03 -0.33 -0.04 1.67 1.42 1h4tD1 ARG 445 HG3 0.28 0.02 -0.29 -0.04 1.67 1.64 1h4tD1 ARG 445 HD2 0.01 -0.04 -0.83 -0.04 3.22 2.32 1h4tD1 ARG 445 HD3 0.08 0.05 -0.34 -0.04 3.22 2.96 1h4tD1 CYS 446 H -0.21 0.28 0.19 -0.55 8.50 8.21 1h4tD1 CYS 446 HA -0.17 0.12 0.24 -0.75 4.58 4.02 1h4tD1 CYS 446 HB2 -0.20 -0.04 -0.40 -0.04 2.97 2.29 1h4tD1 CYS 446 HB3 -0.12 0.25 -0.33 -0.04 2.97 2.73 1h4tD1 VAL 447 H -0.22 0.78 0.12 -0.55 8.24 8.37 1h4tD1 VAL 447 HA -0.23 0.12 0.75 -0.75 4.13 4.01 1h4tD1 VAL 447 HB -0.17 -0.08 0.18 -0.04 2.12 2.00 1h4tD1 VAL 447 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.79 1h4tD1 VAL 447 HG23 -0.64 -0.02 -0.14 -0.04 0.95 0.11 1h4tD1 PRO 448 HA -0.30 0.16 0.44 -0.51 4.44 4.24 1h4tD1 PRO 448 HB2 -0.08 0.08 -0.21 -0.04 2.28 2.02 1h4tD1 PRO 448 HB3 -0.15 -0.00 -0.03 -0.04 2.02 1.79 1h4tD1 PRO 448 HG2 -0.07 0.03 -0.08 -0.04 2.03 1.87 1h4tD1 PRO 448 HG3 -0.11 0.05 -0.03 -0.04 2.03 1.90 1h4tD1 PRO 448 HD2 -0.14 0.13 0.23 -0.04 3.68 3.86 1h4tD1 PRO 448 HD3 -0.18 0.14 0.00 -0.04 3.65 3.57 1h4tD1 PHE 449 H -0.28 0.61 0.36 -0.55 8.34 8.48 1h4tD1 PHE 449 HA -0.02 0.04 0.46 -0.75 4.62 4.34 1h4tD1 PHE 449 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.21 1h4tD1 PHE 449 HB3 -0.02 -0.01 -0.00 -0.04 3.06 2.99 1h4tD1 PHE 449 HD2 -0.02 0.04 -0.03 -0.04 7.28 7.23 1h4tD1 PHE 449 HE2 -0.03 -0.00 -0.06 -0.04 7.38 7.25 1h4tD1 PHE 449 HZ -0.00 -0.02 -0.08 -0.04 7.32 7.18 1h4tD1 GLU 450 H 0.12 0.11 -0.04 -0.55 8.60 8.24 1h4tD1 GLU 450 HA 0.06 0.20 0.93 -0.75 4.29 4.73 1h4tD1 GLU 450 HB2 0.07 -0.03 0.15 -0.04 2.09 2.24 1h4tD1 GLU 450 HB3 0.04 0.01 0.00 -0.04 1.99 2.01 1h4tD1 GLU 450 HG2 0.04 0.01 -0.02 -0.04 2.34 2.32 1h4tD1 GLU 450 HG3 0.06 0.07 -0.17 -0.04 2.34 2.26 1h4tD1 ALA 451 H 0.03 0.41 0.04 -0.55 8.40 8.34 1h4tD1 ALA 451 HA 0.00 0.05 0.58 -0.75 4.34 4.21 1h4tD1 ALA 451 HB3 -0.02 0.02 -0.14 -0.04 1.41 1.24 1h4tD1 GLU 452 H 0.01 0.10 0.08 -0.55 8.60 8.23 1h4tD1 GLU 452 HA 0.02 0.07 0.40 -0.75 4.29 4.04 1h4tD1 GLU 452 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 1h4tD1 GLU 452 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 1h4tD1 GLU 452 HG2 0.04 0.07 -0.44 -0.04 2.34 1.97 1h4tD1 GLU 452 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 1h4tD1 PRO 453 HA 0.07 0.25 0.65 -0.51 4.44 4.89 1h4tD1 PRO 453 HB2 0.04 -0.02 0.09 -0.04 2.28 2.35 1h4tD1 PRO 453 HB3 0.04 0.04 0.18 -0.04 2.02 2.24 1h4tD1 PRO 453 HG2 0.04 -0.02 0.20 -0.04 2.03 2.21 1h4tD1 PRO 453 HG3 0.03 -0.01 0.13 -0.04 2.03 2.14 1h4tD1 PRO 453 HD2 0.03 -0.00 0.23 -0.04 3.68 3.89 1h4tD1 PRO 453 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 1h4tD1 GLU 454 H 0.13 0.35 0.33 -0.55 8.60 8.87 1h4tD1 GLU 454 HA 0.13 0.16 0.88 -0.75 4.29 4.70 1h4tD1 GLU 454 HB2 0.25 -0.10 -0.07 -0.04 2.09 2.14 1h4tD1 GLU 454 HB3 0.62 -0.03 -0.15 -0.04 1.99 2.38 1h4tD1 GLU 454 HG2 0.16 0.01 -0.09 -0.04 2.34 2.38 1h4tD1 GLU 454 HG3 0.10 0.08 -0.61 -0.04 2.34 1.86 1h4tD1 GLU 455 H 0.03 0.28 0.12 -0.55 8.60 8.49 1h4tD1 GLU 455 HA -0.11 0.11 0.74 -0.75 4.29 4.27 1h4tD1 GLU 455 HB2 -0.05 0.00 -0.03 -0.04 2.09 1.98 1h4tD1 GLU 455 HB3 -0.17 0.01 -0.03 -0.04 1.99 1.76 1h4tD1 GLU 455 HG2 -0.07 -0.01 -0.03 -0.04 2.34 2.19 1h4tD1 GLU 455 HG3 -0.16 0.01 0.03 -0.04 2.34 2.18 1h4tD1 GLY 456 H -0.63 0.11 0.05 -0.55 8.43 7.41 1h4tD1 GLY 456 HA2 -0.65 0.18 0.53 -0.51 4.01 3.56 1h4tD1 GLY 456 HA3 -1.49 0.02 0.31 -0.51 4.01 2.34 1h4tD1 PHE 457 H -0.27 0.27 0.09 -0.55 8.34 7.88 1h4tD1 PHE 457 HA -0.11 0.18 0.72 -0.75 4.62 4.65 1h4tD1 PHE 457 HB2 -0.07 -0.05 0.01 -0.04 3.15 3.00 1h4tD1 PHE 457 HB3 -0.07 0.26 -0.09 -0.04 3.06 3.12 1h4tD1 PHE 457 HD2 -0.10 0.06 -0.16 -0.04 7.28 7.04 1h4tD1 PHE 457 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 1h4tD1 PHE 457 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.16 1h4tD1 CYS 458 H 0.02 0.83 -0.13 -0.55 8.50 8.67 1h4tD1 CYS 458 HA 0.06 0.06 -0.09 -0.75 4.58 3.86 1h4tD1 CYS 458 HB2 -0.13 0.14 -0.01 -0.04 2.97 2.93 1h4tD1 CYS 458 HB3 -0.09 -0.15 0.08 -0.04 2.97 2.77 1h4tD1 VAL 459 H 0.03 0.62 0.24 -0.55 8.24 8.58 1h4tD1 VAL 459 HA 0.03 0.19 0.29 -0.75 4.13 3.89 1h4tD1 VAL 459 HB 0.04 0.00 0.11 -0.04 2.12 2.23 1h4tD1 VAL 459 HG13 -0.39 0.02 -0.13 -0.04 0.97 0.42 1h4tD1 VAL 459 HG23 0.09 -0.02 -0.30 -0.04 0.95 0.67 1h4tD1 ARG 460 H -0.23 -0.19 -0.54 -0.55 8.46 6.95 1h4tD1 ARG 460 HA -0.66 0.28 1.01 -0.75 4.34 4.22 1h4tD1 ARG 460 HB2 -0.80 0.07 -0.09 -0.04 1.90 1.04 1h4tD1 ARG 460 HB3 -0.32 -0.16 0.03 -0.04 1.80 1.32 1h4tD1 ARG 460 HG2 -0.29 0.03 -0.06 -0.04 1.67 1.30 1h4tD1 ARG 460 HG3 -0.26 -0.04 -0.27 -0.04 1.67 1.06 1h4tD1 ARG 460 HD2 -0.52 0.02 0.03 -0.04 3.22 2.71 1h4tD1 ARG 460 HD3 -1.68 0.04 0.00 -0.04 3.22 1.54 1h4tD1 CYS 461 H -0.18 -0.11 0.04 -0.55 8.50 7.70 1h4tD1 CYS 461 HA -0.11 0.34 0.93 -0.75 4.58 4.99 1h4tD1 CYS 461 HB2 -0.06 0.09 0.15 -0.04 2.97 3.11 1h4tD1 CYS 461 HB3 -0.10 -0.02 0.02 -0.04 2.97 2.83 1h4tD1 GLY 462 H -0.06 0.31 -0.12 -0.55 8.43 8.01 1h4tD1 GLY 462 HA2 0.03 0.13 0.22 -0.51 4.01 3.88 1h4tD1 GLY 462 HA3 -0.03 0.13 0.38 -0.51 4.01 3.98 1h4tD1 ARG 463 H -0.01 -0.07 -0.58 -0.55 8.46 7.25 1h4tD1 ARG 463 HA 0.10 0.16 0.43 -0.75 4.34 4.28 1h4tD1 ARG 463 HB2 -0.03 -0.20 0.04 -0.04 1.90 1.67 1h4tD1 ARG 463 HB3 0.00 0.13 0.12 -0.04 1.80 2.01 1h4tD1 ARG 463 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 1h4tD1 ARG 463 HG3 -0.01 0.06 -0.00 -0.04 1.67 1.67 1h4tD1 ARG 463 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1h4tD1 ARG 463 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1h4tD1 PRO 464 HA -0.45 0.23 0.60 -0.51 4.44 4.31 1h4tD1 PRO 464 HB2 -0.09 0.00 0.08 -0.04 2.28 2.24 1h4tD1 PRO 464 HB3 -0.19 0.07 0.14 -0.04 2.02 2.00 1h4tD1 PRO 464 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1h4tD1 PRO 464 HG3 0.11 0.08 0.14 -0.04 2.03 2.32 1h4tD1 PRO 464 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1h4tD1 PRO 464 HD3 0.10 0.12 0.26 -0.04 3.65 4.09 1h4tD1 SER 465 H -0.40 0.46 0.12 -0.55 8.46 8.10 1h4tD1 SER 465 HA -0.01 0.00 0.20 -0.75 4.49 3.93 1h4tD1 SER 465 HB2 0.24 0.07 0.01 -0.04 3.95 4.23 1h4tD1 SER 465 HB3 -0.14 -0.12 -0.37 -0.04 3.93 3.27 1h4tD1 ALA 466 H 0.10 0.62 0.33 -0.55 8.40 8.91 1h4tD1 ALA 466 HA -0.11 0.19 0.88 -0.75 4.34 4.55 1h4tD1 ALA 466 HB3 -0.44 0.01 0.02 -0.04 1.41 0.96 1h4tD1 TYR 467 H -0.28 0.15 0.14 -0.55 8.29 7.75 1h4tD1 TYR 467 HA 0.04 0.03 0.36 -0.75 4.56 4.23 1h4tD1 TYR 467 HB2 0.08 0.27 0.09 -0.04 3.06 3.45 1h4tD1 TYR 467 HB3 0.04 0.05 0.08 -0.04 2.98 3.11 1h4tD1 TYR 467 HD2 0.08 0.12 -0.11 -0.04 7.15 7.20 1h4tD1 TYR 467 HE2 0.11 -0.08 -0.06 -0.04 6.85 6.78 1h4tD1 GLY 468 H 0.10 0.06 -0.90 -0.55 8.43 7.14 1h4tD1 GLY 468 HA2 0.07 -0.00 0.23 -0.51 4.01 3.80 1h4tD1 GLY 468 HA3 0.07 0.02 0.34 -0.51 4.01 3.93 1h4tD1 LYS 469 H 0.22 0.27 -0.24 -0.55 8.42 8.12 1h4tD1 LYS 469 HA 0.15 -0.11 0.58 -0.75 4.32 4.18 1h4tD1 LYS 469 HB2 0.03 0.00 -0.01 -0.04 1.87 1.86 1h4tD1 LYS 469 HB3 0.07 0.12 -0.19 -0.04 1.79 1.76 1h4tD1 LYS 469 HG2 0.12 0.06 -0.28 -0.04 1.46 1.31 1h4tD1 LYS 469 HG3 0.03 -0.00 -0.41 -0.04 1.46 1.03 1h4tD1 LYS 469 HD2 0.01 -0.05 -0.18 -0.04 1.69 1.43 1h4tD1 LYS 469 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 1h4tD1 LYS 469 HE2 0.06 0.00 -0.12 -0.04 2.99 2.89 1h4tD1 LYS 469 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.97 1h4tD1 ARG 470 H -0.06 0.19 0.05 -0.55 8.46 8.08 1h4tD1 ARG 470 HA -0.18 -0.00 0.45 -0.75 4.34 3.86 1h4tD1 ARG 470 HB2 -0.18 0.00 -0.00 -0.04 1.90 1.68 1h4tD1 ARG 470 HB3 -0.17 0.04 -0.28 -0.04 1.80 1.34 1h4tD1 ARG 470 HG2 -1.05 -0.10 -0.39 -0.04 1.67 0.09 1h4tD1 ARG 470 HG3 -0.96 -0.05 -0.18 -0.04 1.67 0.44 1h4tD1 ARG 470 HD2 -0.20 -0.00 -0.09 -0.04 3.22 2.90 1h4tD1 ARG 470 HD3 -0.23 0.17 -0.19 -0.04 3.22 2.93 1h4tD1 VAL 471 H 0.11 0.46 0.34 -0.55 8.24 8.60 1h4tD1 VAL 471 HA -0.13 0.15 0.72 -0.75 4.13 4.12 1h4tD1 VAL 471 HB 0.25 -0.04 0.03 -0.04 2.12 2.32 1h4tD1 VAL 471 HG13 -0.45 0.03 -0.15 -0.04 0.97 0.35 1h4tD1 VAL 471 HG23 -0.19 -0.02 -0.03 -0.04 0.95 0.67 1h4tD1 VAL 472 H -0.18 0.56 0.35 -0.55 8.24 8.42 1h4tD1 VAL 472 HA -0.01 0.14 0.72 -0.75 4.13 4.23 1h4tD1 VAL 472 HB -0.22 -0.09 0.21 -0.04 2.12 1.97 1h4tD1 VAL 472 HG13 -0.42 0.00 -0.17 -0.04 0.97 0.34 1h4tD1 VAL 472 HG23 -0.26 0.01 -0.03 -0.04 0.95 0.63 1h4tD1 PHE 473 H 0.28 0.60 0.41 -0.55 8.34 9.08 1h4tD1 PHE 473 HA 0.07 0.20 1.08 -0.75 4.62 5.22 1h4tD1 PHE 473 HB2 0.05 0.09 0.13 -0.04 3.15 3.38 1h4tD1 PHE 473 HB3 0.09 -0.00 0.01 -0.04 3.06 3.11 1h4tD1 PHE 473 HD2 0.24 0.17 -0.26 -0.04 7.28 7.40 1h4tD1 PHE 473 HE2 0.11 -0.00 -0.18 -0.04 7.38 7.26 1h4tD1 PHE 473 HZ 0.04 -0.16 -0.14 -0.04 7.32 7.01 1h4tD1 ALA 474 H 0.21 0.40 0.29 -0.55 8.40 8.76 1h4tD1 ALA 474 HA 0.01 0.17 0.40 -0.75 4.34 4.16 1h4tD1 ALA 474 HB3 0.11 0.07 -0.02 -0.04 1.41 1.53 1h4tD1 LYS 475 H -0.06 0.40 0.22 -0.55 8.42 8.42 1h4tD1 LYS 475 HA -0.01 0.11 0.74 -0.75 4.32 4.41 1h4tD1 LYS 475 HB2 -0.11 0.08 0.18 -0.04 1.87 1.99 1h4tD1 LYS 475 HB3 -0.10 0.00 0.03 -0.04 1.79 1.68 1h4tD1 LYS 475 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1h4tD1 LYS 475 HG3 -0.05 0.10 0.10 -0.04 1.46 1.57 1h4tD1 LYS 475 HD2 -0.07 0.08 0.07 -0.04 1.69 1.73 1h4tD1 LYS 475 HD3 -0.05 -0.09 0.01 -0.04 1.68 1.51 1h4tD1 LYS 475 HE2 -0.01 0.13 0.05 -0.04 2.99 3.12 1h4tD1 LYS 475 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 1h4tD1 ALA 476 H -0.02 0.21 0.19 -0.55 8.40 8.23 1h4tD1 ALA 476 HA -0.08 0.20 1.13 -0.75 4.34 4.83 1h4tD1 ALA 476 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.28 1h4tD1 TYR 477 H 0.10 0.66 0.16 -0.55 8.29 8.66 1h4tD1 TYR 477 HA -0.00 0.13 0.40 -0.75 4.56 4.34 1h4tD1 TYR 477 HB2 -0.01 0.10 0.14 -0.04 3.06 3.25 1h4tD1 TYR 477 HB3 -0.01 -0.01 0.06 -0.04 2.98 2.99 1h4tD1 TYR 477 HD2 -0.03 0.05 -0.11 -0.04 7.15 7.02 1h4tD1 TYR 477 HE2 -0.02 -0.04 -0.08 -0.04 6.85 6.67