============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. PHE 19 1.000 30.105 12.946 16.426 -99.200 -91.000 HIS 30 0.900 26.915 17.284 25.216 -99.200 -91.000 TYR 63 0.840 33.282 -0.938 41.114 -99.200 -91.000 PHE 71 1.000 31.270 4.866 50.193 -99.200 -91.000 HIS 79 0.900 36.292 0.810 51.318 -99.200 -91.000 HIS 82 0.900 27.702 -8.680 46.408 -99.200 -91.000 TYR 90 0.840 39.147 -5.495 34.233 -99.200 -91.000 TYR 98 0.840 51.072 7.884 46.941 -99.200 -91.000 TYR 99 0.840 46.646 2.920 51.964 -99.200 -91.000 PHE 108 1.000 41.933 -3.581 56.543 -99.200 -91.000 PHE 113 1.000 39.401 -6.892 51.612 -99.200 -91.000 PHE 117 1.000 27.328 -11.749 42.392 -99.200 -91.000 PHE 124 1.000 20.162 -21.785 42.247 -99.200 -91.000 PHE 141 1.000 41.650 -9.761 55.288 -99.200 -91.000 PHE 185 1.000 21.884 -1.097 36.489 -99.200 -91.000 HIS 194 0.900 32.082 12.046 41.672 -99.200 -91.000 HIS 195 0.900 23.375 13.480 44.157 -99.200 -91.000 TRP 204 1.040 23.447 3.300 55.037 -99.200 -91.000 TRP6 204 1.020 22.812 1.222 55.957 -99.200 -91.000 PHE 214 1.000 35.771 15.847 68.185 -99.200 -91.000 TYR 219 0.840 41.549 29.492 66.068 -99.200 -91.000 TYR 227 0.840 38.167 12.262 46.607 -99.200 -91.000 TRP 234 1.040 49.230 12.614 53.973 -99.200 -91.000 TRP6 234 1.020 50.263 10.782 52.878 -99.200 -91.000 TRP 251 1.040 35.102 13.855 55.166 -99.200 -91.000 TRP6 251 1.020 32.830 13.275 54.862 -99.200 -91.000 PHE 265 1.000 31.070 15.453 67.266 -99.200 -91.000 HIS 272 0.900 41.572 21.248 45.912 -99.200 -91.000 TYR 274 0.840 30.214 22.685 43.198 -99.200 -91.000 TYR 279 0.840 26.557 15.585 44.751 -99.200 -91.000 HIS 283 0.900 22.847 15.964 55.540 -99.200 -91.000 HIS 288 0.900 25.345 17.483 60.994 -99.200 -91.000 TRP 292 1.040 28.926 24.499 51.689 -99.200 -91.000 TRP6 292 1.020 29.402 24.503 49.390 -99.200 -91.000 TYR 295 0.840 40.709 23.983 49.839 -99.200 -91.000 PHE 297 1.000 45.649 24.908 50.054 -99.200 -91.000 PHE 298 1.000 45.469 21.415 41.413 -99.200 -91.000 PHE 314 1.000 38.564 29.298 61.096 -99.200 -91.000 TYR 329 0.840 55.613 26.949 52.817 -99.200 -91.000 TYR 340 0.840 61.642 24.135 37.219 -99.200 -91.000 TYR 352 0.840 37.960 15.215 27.834 -99.200 -91.000 HIS 360 0.900 39.873 23.913 41.838 -99.200 -91.000 TYR 365 0.840 49.074 23.451 33.116 -99.200 -91.000 TYR 377 0.840 35.299 20.568 33.674 -99.200 -91.000 PHE 379 1.000 33.679 12.910 36.078 -99.200 -91.000 HIS 381 0.900 26.574 17.065 37.548 -99.200 -91.000 TYR 385 0.840 31.195 21.945 31.182 -99.200 -91.000 PHE 399 1.000 36.994 19.678 24.813 -99.200 -91.000 TYR 405 0.840 36.332 12.129 14.010 -99.200 -91.000 PHE 410 1.000 37.178 19.480 19.709 -99.200 -91.000 TYR 427 0.840 51.033 5.078 27.301 -99.200 -91.000 PHE 429 1.000 45.437 13.077 22.147 -99.200 -91.000 PHE 436 1.000 48.584 12.708 27.867 -99.200 -91.000 HIS 440 0.900 42.017 11.528 34.925 -99.200 -91.000 TRP 442 1.040 49.114 14.546 40.825 -99.200 -91.000 TRP6 442 1.020 47.696 16.036 39.662 -99.200 -91.000 TYR 444 0.840 52.410 6.234 36.274 -99.200 -91.000 TYR 448 0.840 51.701 17.577 39.311 -99.200 -91.000 HIS 449 0.900 45.531 19.026 45.612 -99.200 -91.000 TYR 451 0.840 52.603 28.382 49.407 -99.200 -91.000 PHE 454 1.000 53.989 26.805 41.020 -99.200 -91.000 PHE 457 1.000 51.547 22.508 37.215 -99.200 -91.000 TRP 470 1.040 58.437 15.616 23.780 -99.200 -91.000 TRP6 470 1.020 56.705 14.115 23.245 -99.200 -91.000 TRP 477 1.040 65.302 8.165 6.455 -99.200 -91.000 TRP6 477 1.020 66.107 7.319 8.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qh1A1 THR 1 HA -0.00 -0.07 0.15 -0.75 4.39 3.71 1qh1A1 THR 1 HB -0.00 0.04 0.02 -0.04 4.32 4.33 1qh1A1 THR 1 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.03 1qh1A1 ASN 2 H -0.01 -0.01 0.07 -0.55 8.53 8.04 1qh1A1 ASN 2 HA -0.01 0.26 0.73 -0.75 4.76 5.00 1qh1A1 ASN 2 HB2 -0.01 -0.06 0.21 -0.04 2.88 2.98 1qh1A1 ASN 2 HB3 -0.01 0.08 0.08 -0.04 2.79 2.91 1qh1A1 ASN 2 HD21 -0.01 0.38 -0.04 -0.04 7.03 7.32 1qh1A1 ASN 2 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1qh1A1 ALA 3 H -0.01 0.19 0.16 -0.55 8.40 8.19 1qh1A1 ALA 3 HA -0.01 0.12 0.32 -0.75 4.34 4.03 1qh1A1 ALA 3 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1qh1A1 THR 4 H -0.01 0.07 -0.13 -0.55 8.28 7.65 1qh1A1 THR 4 HA -0.02 0.12 0.45 -0.75 4.39 4.19 1qh1A1 THR 4 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 1qh1A1 THR 4 HG23 -0.03 0.07 -0.09 -0.04 1.22 1.13 1qh1A1 GLY 5 H -0.01 -0.02 -0.21 -0.55 8.43 7.65 1qh1A1 GLY 5 HA2 -0.02 0.19 0.49 -0.51 4.01 4.16 1qh1A1 GLY 5 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 1qh1A1 GLU 6 H -0.01 0.51 -0.18 -0.55 8.60 8.38 1qh1A1 GLU 6 HA -0.00 0.02 0.53 -0.75 4.29 4.08 1qh1A1 GLU 6 HB2 -0.01 0.08 0.12 -0.04 2.09 2.24 1qh1A1 GLU 6 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.88 1qh1A1 GLU 6 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1qh1A1 GLU 6 HG3 -0.00 0.08 -0.09 -0.04 2.34 2.29 1qh1A1 ARG 7 H -0.01 0.55 -0.08 -0.55 8.46 8.37 1qh1A1 ARG 7 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1qh1A1 ARG 7 HB2 -0.02 0.08 0.22 -0.04 1.90 2.14 1qh1A1 ARG 7 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 1qh1A1 ARG 7 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.63 1qh1A1 ARG 7 HG3 -0.01 0.09 0.10 -0.04 1.67 1.80 1qh1A1 ARG 7 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1qh1A1 ARG 7 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1qh1A1 ASN 8 H -0.02 0.68 -0.12 -0.55 8.53 8.52 1qh1A1 ASN 8 HA -0.04 0.00 0.50 -0.75 4.76 4.47 1qh1A1 ASN 8 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 1qh1A1 ASN 8 HB3 -0.08 -0.09 0.03 -0.04 2.79 2.61 1qh1A1 ASN 8 HD21 -0.05 -0.05 0.08 -0.04 7.03 6.97 1qh1A1 ASN 8 HD22 -0.04 0.43 0.13 -0.04 7.74 8.21 1qh1A1 LEU 9 H -0.01 0.62 -0.09 -0.55 8.37 8.34 1qh1A1 LEU 9 HA -0.00 0.02 0.56 -0.75 4.35 4.18 1qh1A1 LEU 9 HB2 -0.00 0.12 0.21 -0.04 1.64 1.92 1qh1A1 LEU 9 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 1qh1A1 LEU 9 HG -0.01 0.10 0.06 -0.04 1.64 1.75 1qh1A1 LEU 9 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1qh1A1 LEU 9 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1qh1A1 ALA 10 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1qh1A1 ALA 10 HA 0.02 -0.00 0.40 -0.75 4.34 4.00 1qh1A1 ALA 10 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1qh1A1 LEU 11 H 0.01 0.50 -0.13 -0.55 8.37 8.20 1qh1A1 LEU 11 HA 0.05 -0.01 0.30 -0.75 4.35 3.94 1qh1A1 LEU 11 HB2 0.02 0.05 0.08 -0.04 1.64 1.74 1qh1A1 LEU 11 HB3 -0.01 0.10 0.17 -0.04 1.64 1.87 1qh1A1 LEU 11 HG 0.17 -0.04 -0.27 -0.04 1.64 1.45 1qh1A1 LEU 11 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 1qh1A1 LEU 11 HD23 0.01 0.00 -0.03 -0.04 0.89 0.82 1qh1A1 ILE 12 H 0.03 0.55 -0.23 -0.55 8.25 8.05 1qh1A1 ILE 12 HA 0.19 -0.05 0.37 -0.75 4.18 3.93 1qh1A1 ILE 12 HB 0.03 0.20 0.16 -0.04 1.89 2.25 1qh1A1 ILE 12 HG12 0.04 -0.10 -0.02 -0.04 1.49 1.37 1qh1A1 ILE 12 HG13 -0.04 0.09 0.04 -0.04 1.21 1.25 1qh1A1 ILE 12 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1qh1A1 ILE 12 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.68 1qh1A1 GLN 13 H 0.05 0.47 -0.18 -0.55 8.47 8.26 1qh1A1 GLN 13 HA 0.05 0.00 0.49 -0.75 4.36 4.15 1qh1A1 GLN 13 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 1qh1A1 GLN 13 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 1qh1A1 GLU 14 H 0.06 0.61 -0.08 -0.55 8.60 8.64 1qh1A1 GLU 14 HA 0.05 -0.02 0.33 -0.75 4.29 3.90 1qh1A1 GLU 14 HB2 0.06 0.09 0.15 -0.04 2.09 2.35 1qh1A1 GLU 14 HB3 0.05 -0.06 0.00 -0.04 1.99 1.94 1qh1A1 GLU 14 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 1qh1A1 GLU 14 HG3 0.03 0.18 0.05 -0.04 2.34 2.57 1qh1A1 VAL 15 H 0.11 0.69 -0.11 -0.55 8.24 8.38 1qh1A1 VAL 15 HA 0.12 0.00 0.28 -0.75 4.13 3.78 1qh1A1 VAL 15 HB 0.16 0.10 0.12 -0.04 2.12 2.46 1qh1A1 VAL 15 HG13 -0.07 -0.04 -0.12 -0.04 0.97 0.70 1qh1A1 VAL 15 HG23 0.09 0.04 -0.03 -0.04 0.95 1.00 1qh1A1 LEU 16 H 0.13 0.58 -0.18 -0.55 8.37 8.34 1qh1A1 LEU 16 HA 0.36 -0.03 0.34 -0.75 4.35 4.25 1qh1A1 LEU 16 HB2 0.08 0.16 0.11 -0.04 1.64 1.95 1qh1A1 LEU 16 HB3 0.05 -0.10 0.12 -0.04 1.64 1.67 1qh1A1 LEU 16 HG 0.10 0.16 0.05 -0.04 1.64 1.91 1qh1A1 LEU 16 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 1qh1A1 LEU 16 HD23 -0.05 -0.04 -0.09 -0.04 0.89 0.67 1qh1A1 GLU 17 H 0.10 0.41 -0.48 -0.55 8.60 8.09 1qh1A1 GLU 17 HA 0.07 0.01 0.17 -0.75 4.29 3.78 1qh1A1 VAL 18 H 0.05 0.30 -0.37 -0.55 8.24 7.66 1qh1A1 VAL 18 HA -0.09 0.00 0.01 -0.75 4.13 3.30 1qh1A1 VAL 18 HB -0.16 0.06 0.07 -0.04 2.12 2.06 1qh1A1 VAL 18 HG13 -0.85 0.01 -0.11 -0.04 0.97 -0.02 1qh1A1 VAL 18 HG23 -0.54 -0.04 -0.01 -0.04 0.95 0.32 1qh1A1 PHE 19 H 0.21 0.41 -0.19 -0.55 8.34 8.22 1qh1A1 PHE 19 HA -0.11 0.05 0.48 -0.75 4.62 4.29 1qh1A1 PHE 19 HB2 -0.04 0.18 0.06 -0.04 3.15 3.31 1qh1A1 PHE 19 HB3 -0.04 -0.10 -0.13 -0.04 3.06 2.74 1qh1A1 PHE 19 HD2 -0.06 0.07 -0.00 -0.04 7.28 7.25 1qh1A1 PHE 19 HE2 -0.04 -0.03 -0.06 -0.04 7.38 7.21 1qh1A1 PHE 19 HZ -0.04 -0.13 -0.01 -0.04 7.32 7.10 1qh1A1 PRO 20 HA 0.02 0.08 0.54 -0.51 4.44 4.57 1qh1A1 PRO 20 HB2 0.05 -0.14 0.10 -0.04 2.28 2.25 1qh1A1 PRO 20 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 1qh1A1 PRO 20 HG2 0.01 0.02 0.12 -0.04 2.03 2.13 1qh1A1 PRO 20 HG3 -0.02 0.11 0.14 -0.04 2.03 2.22 1qh1A1 PRO 20 HD2 0.11 0.01 0.22 -0.04 3.68 3.98 1qh1A1 PRO 20 HD3 -0.09 0.30 0.28 -0.04 3.65 4.09 1qh1A1 GLU 21 H 0.03 0.15 0.20 -0.55 8.60 8.43 1qh1A1 GLU 21 HA 0.03 0.19 0.25 -0.75 4.29 4.01 1qh1A1 GLU 21 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1qh1A1 GLU 21 HB3 0.02 -0.08 0.13 -0.04 1.99 2.01 1qh1A1 THR 22 H 0.02 0.06 -0.14 -0.55 8.28 7.68 1qh1A1 THR 22 HA 0.01 0.11 0.59 -0.75 4.39 4.34 1qh1A1 THR 22 HB 0.01 0.03 -0.05 -0.04 4.32 4.27 1qh1A1 THR 22 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1qh1A1 ALA 23 H 0.04 0.20 -0.06 -0.55 8.40 8.03 1qh1A1 ALA 23 HA -0.03 0.02 0.57 -0.75 4.34 4.15 1qh1A1 ALA 23 HB3 0.11 0.02 0.07 -0.04 1.41 1.58 1qh1A1 ARG 24 H 0.03 0.48 -0.39 -0.55 8.46 8.03 1qh1A1 ARG 24 HA -0.20 0.02 0.39 -0.75 4.34 3.79 1qh1A1 ARG 24 HB2 0.10 0.17 -0.10 -0.04 1.90 2.03 1qh1A1 ARG 24 HB3 0.03 0.11 0.02 -0.04 1.80 1.92 1qh1A1 LYS 25 H -0.01 0.40 -0.16 -0.55 8.42 8.09 1qh1A1 LYS 25 HA -0.01 0.06 0.39 -0.75 4.32 4.01 1qh1A1 GLU 26 H -0.03 0.41 -0.20 -0.55 8.60 8.24 1qh1A1 GLU 26 HA 0.02 0.02 0.38 -0.75 4.29 3.97 1qh1A1 GLU 26 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 1qh1A1 GLU 26 HB3 -0.04 0.04 0.18 -0.04 1.99 2.13 1qh1A1 GLU 26 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 1qh1A1 GLU 26 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.27 1qh1A1 ARG 27 H -0.16 0.83 -0.01 -0.55 8.46 8.56 1qh1A1 ARG 27 HA -0.05 -0.02 0.33 -0.75 4.34 3.84 1qh1A1 ARG 27 HB2 -0.48 0.16 0.17 -0.04 1.90 1.70 1qh1A1 ARG 27 HB3 -0.32 -0.05 0.07 -0.04 1.80 1.45 1qh1A1 ARG 27 HG2 -0.49 0.06 0.08 -0.04 1.67 1.28 1qh1A1 ARG 27 HG3 -1.26 -0.07 0.01 -0.04 1.67 0.30 1qh1A1 ARG 27 HD2 -0.32 0.00 0.03 -0.04 3.22 2.89 1qh1A1 ARG 27 HD3 -0.21 -0.10 0.05 -0.04 3.22 2.92 1qh1A1 ARG 28 H -0.02 0.36 -0.56 -0.55 8.46 7.68 1qh1A1 ARG 28 HA 0.02 0.01 0.18 -0.75 4.34 3.79 1qh1A1 ARG 28 HB2 -0.00 0.05 0.09 -0.04 1.90 2.00 1qh1A1 ARG 28 HB3 -0.00 0.13 0.14 -0.04 1.80 2.03 1qh1A1 ARG 28 HG2 0.01 -0.06 0.01 -0.04 1.67 1.58 1qh1A1 ARG 28 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 1qh1A1 ARG 28 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 1qh1A1 ARG 28 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1qh1A1 LYS 29 H 0.05 0.37 -0.28 -0.55 8.42 8.00 1qh1A1 LYS 29 HA -0.03 0.17 0.41 -0.75 4.32 4.12 1qh1A1 LYS 29 HB2 -0.03 0.14 0.13 -0.04 1.87 2.07 1qh1A1 LYS 29 HB3 -0.12 -0.13 0.10 -0.04 1.79 1.60 1qh1A1 HIS 30 H 0.16 0.55 -0.36 -0.55 8.41 8.21 1qh1A1 HIS 30 HA -0.04 0.14 0.78 -0.75 4.63 4.75 1qh1A1 HIS 30 HB2 0.04 0.19 0.18 -0.04 3.26 3.63 1qh1A1 HIS 30 HB3 0.08 -0.11 0.34 -0.04 3.20 3.47 1qh1A1 HIS 30 HD2 -0.03 0.30 -0.05 -0.04 6.97 7.15 1qh1A1 HIS 30 HE1 0.03 -0.22 -0.15 -0.04 7.75 7.36 1qh1A1 MET 31 H 0.05 0.50 -0.11 -0.55 8.47 8.36 1qh1A1 MET 31 HA 0.12 0.19 0.87 -0.75 4.52 4.94 1qh1A1 MET 31 HB2 0.08 0.00 0.08 -0.04 2.15 2.26 1qh1A1 MET 31 HB3 0.22 -0.08 0.01 -0.04 2.03 2.13 1qh1A1 MET 31 HG2 0.10 0.07 0.01 -0.04 2.63 2.77 1qh1A1 MET 31 HG3 0.07 0.02 -0.05 -0.04 2.56 2.56 1qh1A1 MET 31 HE3 0.18 -0.04 -0.12 -0.04 2.10 2.07 1qh1A1 MET 32 H 0.05 0.55 0.39 -0.55 8.47 8.91 1qh1A1 MET 32 HA 0.01 0.11 0.59 -0.75 4.52 4.46 1qh1A1 MET 32 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 1qh1A1 MET 32 HB3 -0.01 0.35 -0.20 -0.04 2.03 2.13 1qh1A1 MET 32 HG2 -0.00 0.00 -0.16 -0.04 2.63 2.43 1qh1A1 MET 32 HG3 0.02 -0.03 -0.31 -0.04 2.56 2.21 1qh1A1 MET 32 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 1qh1A1 VAL 33 H 0.00 0.19 0.16 -0.55 8.24 8.04 1qh1A1 VAL 33 HA -0.00 0.40 0.68 -0.75 4.13 4.45 1qh1A1 VAL 33 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1qh1A1 VAL 33 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.78 1qh1A1 VAL 33 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 1qh1A1 SER 34 H 0.00 0.41 0.02 -0.55 8.46 8.35 1qh1A1 SER 34 HA 0.01 0.10 0.55 -0.75 4.49 4.39 1qh1A1 SER 34 HB2 0.01 0.07 -0.14 -0.04 3.95 3.85 1qh1A1 SER 34 HB3 0.02 0.05 -0.08 -0.04 3.93 3.87 1qh1A1 ASP 35 H 0.01 0.28 0.06 -0.55 8.40 8.20 1qh1A1 ASP 35 HA -0.00 0.11 0.83 -0.75 4.63 4.82 1qh1A1 ASP 35 HB2 -0.00 0.11 -0.14 -0.04 2.71 2.64 1qh1A1 ASP 35 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 1qh1A1 PRO 36 HA -0.00 0.23 0.42 -0.51 4.44 4.58 1qh1A1 PRO 36 HB2 -0.01 0.04 0.06 -0.04 2.28 2.34 1qh1A1 PRO 36 HB3 -0.01 0.14 0.12 -0.04 2.02 2.23 1qh1A1 PRO 36 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1qh1A1 PRO 36 HG3 -0.01 -0.01 0.12 -0.04 2.03 2.09 1qh1A1 PRO 36 HD2 -0.00 0.09 0.26 -0.04 3.68 3.98 1qh1A1 PRO 36 HD3 -0.00 0.09 0.13 -0.04 3.65 3.82 1qh1A1 LYS 37 H -0.00 0.02 -0.39 -0.55 8.42 7.48 1qh1A1 LYS 37 HA -0.01 0.16 0.54 -0.75 4.32 4.26 1qh1A1 LYS 37 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 1qh1A1 LYS 37 HB3 -0.00 -0.00 0.11 -0.04 1.79 1.85 1qh1A1 MET 38 H -0.00 0.50 -0.36 -0.55 8.47 8.06 1qh1A1 MET 38 HA -0.00 0.08 0.91 -0.75 4.52 4.75 1qh1A1 LYS 39 H -0.00 0.08 0.17 -0.55 8.42 8.11 1qh1A1 LYS 39 HA -0.01 0.21 0.68 -0.75 4.32 4.45 1qh1A1 SER 40 H 0.00 0.09 0.09 -0.55 8.46 8.09 1qh1A1 SER 40 HA 0.01 0.20 0.82 -0.75 4.49 4.76 1qh1A1 SER 40 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 1qh1A1 SER 40 HB3 0.01 -0.14 0.07 -0.04 3.93 3.83 1qh1A1 VAL 41 H 0.03 0.10 0.06 -0.55 8.24 7.88 1qh1A1 VAL 41 HA 0.01 0.21 0.57 -0.75 4.13 4.18 1qh1A1 VAL 41 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 1qh1A1 VAL 41 HG13 0.07 0.01 -0.23 -0.04 0.97 0.78 1qh1A1 VAL 41 HG23 0.02 0.03 -0.08 -0.04 0.95 0.89 1qh1A1 GLY 42 H 0.01 -0.02 -0.10 -0.55 8.43 7.78 1qh1A1 GLY 42 HA2 0.00 0.03 0.30 -0.51 4.01 3.82 1qh1A1 GLY 42 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 1qh1A1 LYS 43 H -0.01 0.15 0.22 -0.55 8.42 8.23 1qh1A1 LYS 43 HA -0.02 0.15 0.57 -0.75 4.32 4.26 1qh1A1 CYS 44 H -0.02 0.52 -0.09 -0.55 8.50 8.36 1qh1A1 CYS 44 HA -0.02 0.06 0.39 -0.75 4.58 4.25 1qh1A1 CYS 44 HB2 -0.01 0.02 0.07 -0.04 2.97 3.01 1qh1A1 CYS 44 HB3 -0.01 -0.01 0.03 -0.04 2.97 2.93 1qh1A1 ILE 45 H -0.07 0.12 -0.32 -0.55 8.25 7.43 1qh1A1 ILE 45 HA -0.13 0.44 0.44 -0.75 4.18 4.18 1qh1A1 ILE 45 HB -0.12 0.04 -0.33 -0.04 1.89 1.44 1qh1A1 ILE 45 HG12 -0.38 0.03 -0.08 -0.04 1.49 1.02 1qh1A1 ILE 45 HG13 -0.15 0.13 -0.08 -0.04 1.21 1.06 1qh1A1 ILE 45 HG23 -0.24 -0.08 -0.29 -0.04 0.93 0.29 1qh1A1 ILE 45 HD13 -0.32 -0.02 -0.30 -0.04 0.88 0.20 1qh1A1 ILE 46 H -0.30 0.66 0.26 -0.55 8.25 8.32 1qh1A1 ILE 46 HA -0.14 0.09 0.79 -0.75 4.18 4.17 1qh1A1 ILE 46 HB -0.16 -0.09 0.05 -0.04 1.89 1.65 1qh1A1 ILE 46 HG12 -0.35 0.14 -0.10 -0.04 1.49 1.14 1qh1A1 ILE 46 HG13 -0.93 -0.06 -0.34 -0.04 1.21 -0.16 1qh1A1 ILE 46 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.67 1qh1A1 ILE 46 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.62 1qh1A1 SER 47 H -0.08 0.26 0.14 -0.55 8.46 8.23 1qh1A1 SER 47 HA 0.06 0.17 0.57 -0.75 4.49 4.54 1qh1A1 SER 47 HB2 0.24 0.10 0.01 -0.04 3.95 4.26 1qh1A1 SER 47 HB3 -0.13 0.14 -0.44 -0.04 3.93 3.46 1qh1A1 ASN 48 H 0.15 0.22 0.11 -0.55 8.53 8.47 1qh1A1 ASN 48 HA 0.07 0.00 0.29 -0.75 4.76 4.38 1qh1A1 ASN 48 HB2 -0.21 -0.03 -0.11 -0.04 2.88 2.49 1qh1A1 ASN 48 HB3 -0.17 0.14 -0.01 -0.04 2.79 2.71 1qh1A1 ASN 48 HD21 -0.03 -0.14 -0.01 -0.04 7.03 6.80 1qh1A1 ASN 48 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1qh1A1 ARG 49 H 0.14 0.06 -0.23 -0.55 8.46 7.88 1qh1A1 ARG 49 HA 0.05 0.13 0.74 -0.75 4.34 4.51 1qh1A1 ARG 49 HB2 0.19 0.11 -0.16 -0.04 1.90 2.00 1qh1A1 ARG 49 HB3 0.09 -0.02 0.04 -0.04 1.80 1.87 1qh1A1 ARG 49 HG2 0.11 -0.14 -0.38 -0.04 1.67 1.22 1qh1A1 ARG 49 HG3 0.14 0.08 -0.16 -0.04 1.67 1.69 1qh1A1 ARG 49 HD2 0.02 0.06 -0.26 -0.04 3.22 2.99 1qh1A1 ARG 49 HD3 -0.02 -0.01 -0.11 -0.04 3.22 3.04 1qh1A1 LYS 50 H 0.05 0.11 0.10 -0.55 8.42 8.12 1qh1A1 LYS 50 HA 0.05 -0.03 0.50 -0.75 4.32 4.08 1qh1A1 LYS 50 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 1qh1A1 LYS 50 HB3 0.04 0.14 0.04 -0.04 1.79 1.97 1qh1A1 SER 51 H 0.05 0.07 0.22 -0.55 8.46 8.25 1qh1A1 SER 51 HA 0.03 0.25 0.85 -0.75 4.49 4.87 1qh1A1 SER 51 HB2 0.05 0.00 0.02 -0.04 3.95 3.98 1qh1A1 SER 51 HB3 0.06 0.00 0.13 -0.04 3.93 4.07 1qh1A1 GLN 52 H 0.01 0.14 0.15 -0.55 8.47 8.22 1qh1A1 GLN 52 HA 0.02 0.11 0.44 -0.75 4.36 4.18 1qh1A1 GLN 52 HB2 0.07 -0.10 0.11 -0.04 2.15 2.19 1qh1A1 GLN 52 HB3 0.07 0.09 -0.05 -0.04 2.02 2.10 1qh1A1 GLN 52 HG2 -0.06 0.03 0.07 -0.04 2.40 2.40 1qh1A1 GLN 52 HG3 -0.04 0.03 0.05 -0.04 2.39 2.38 1qh1A1 GLN 52 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 1qh1A1 GLN 52 HE22 -0.06 0.04 -0.00 -0.04 7.69 7.63 1qh1A1 PRO 53 HA 0.03 -0.02 0.34 -0.51 4.44 4.28 1qh1A1 PRO 53 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1qh1A1 PRO 53 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 1qh1A1 PRO 53 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1qh1A1 PRO 53 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 1qh1A1 PRO 53 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1qh1A1 PRO 53 HD3 0.03 0.26 0.29 -0.04 3.65 4.19 1qh1A1 GLY 54 H 0.02 0.08 0.20 -0.55 8.43 8.18 1qh1A1 GLY 54 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1qh1A1 GLY 54 HA3 0.00 0.16 0.44 -0.51 4.01 4.10 1qh1A1 VAL 55 H 0.04 0.23 -0.18 -0.55 8.24 7.78 1qh1A1 VAL 55 HA -0.00 0.27 0.75 -0.75 4.13 4.40 1qh1A1 VAL 55 HB 0.11 -0.07 0.10 -0.04 2.12 2.22 1qh1A1 VAL 55 HG13 0.14 0.06 -0.18 -0.04 0.97 0.94 1qh1A1 VAL 55 HG23 0.09 0.06 -0.13 -0.04 0.95 0.93 1qh1A1 MET 56 H 0.03 0.02 -0.15 -0.55 8.47 7.82 1qh1A1 MET 56 HA 0.04 0.07 0.32 -0.75 4.52 4.19 1qh1A1 MET 56 HB2 0.02 0.06 -0.25 -0.04 2.15 1.93 1qh1A1 MET 56 HB3 0.03 -0.13 0.37 -0.04 2.03 2.27 1qh1A1 MET 56 HG2 0.03 0.04 0.02 -0.04 2.63 2.68 1qh1A1 MET 56 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1qh1A1 MET 56 HE3 -0.00 0.02 -0.02 -0.04 2.10 2.05 1qh1A1 THR 57 H 0.06 0.00 0.02 -0.55 8.28 7.82 1qh1A1 THR 57 HA 0.12 0.22 0.51 -0.75 4.39 4.48 1qh1A1 THR 57 HB 0.09 0.08 0.09 -0.04 4.32 4.54 1qh1A1 THR 57 HG23 0.08 0.02 0.03 -0.04 1.22 1.30 1qh1A1 VAL 58 H 0.20 0.28 0.17 -0.55 8.24 8.35 1qh1A1 VAL 58 HA 0.14 0.14 0.66 -0.75 4.13 4.32 1qh1A1 VAL 58 HB 0.38 -0.05 0.05 -0.04 2.12 2.46 1qh1A1 VAL 58 HG13 0.27 -0.04 -0.02 -0.04 0.97 1.14 1qh1A1 VAL 58 HG23 0.25 0.07 0.00 -0.04 0.95 1.23 1qh1A1 ARG 59 H 0.17 0.05 -0.12 -0.55 8.46 8.00 1qh1A1 ARG 59 HA 0.21 -0.12 0.27 -0.75 4.34 3.94 1qh1A1 ARG 59 HB2 0.12 0.05 0.03 -0.04 1.90 2.05 1qh1A1 ARG 59 HB3 0.13 0.03 0.04 -0.04 1.80 1.96 1qh1A1 ARG 59 HG2 0.28 -0.15 -0.02 -0.04 1.67 1.74 1qh1A1 ARG 59 HG3 0.21 -0.06 0.12 -0.04 1.67 1.90 1qh1A1 ARG 59 HD2 0.13 -0.02 0.12 -0.04 3.22 3.41 1qh1A1 ARG 59 HD3 0.13 0.20 0.19 -0.04 3.22 3.70 1qh1A1 GLY 60 H 0.11 -0.10 0.10 -0.55 8.43 7.99 1qh1A1 GLY 60 HA2 0.05 0.27 0.73 -0.51 4.01 4.55 1qh1A1 GLY 60 HA3 0.04 -0.06 0.34 -0.51 4.01 3.81 1qh1A1 CYS 61 H 0.02 0.07 0.14 -0.55 8.50 8.18 1qh1A1 CYS 61 HA -0.02 0.35 0.64 -0.75 4.58 4.80 1qh1A1 CYS 61 HB2 -0.00 0.14 0.21 -0.04 2.97 3.28 1qh1A1 CYS 61 HB3 0.02 0.15 -0.08 -0.04 2.97 3.02 1qh1A1 ALA 62 H -0.05 0.43 0.15 -0.55 8.40 8.38 1qh1A1 ALA 62 HA -0.12 -0.05 0.48 -0.75 4.34 3.90 1qh1A1 ALA 62 HB3 -0.10 0.11 -0.02 -0.04 1.41 1.35 1qh1A1 TYR 63 H 0.09 0.02 -0.22 -0.55 8.29 7.64 1qh1A1 TYR 63 HA -0.06 0.09 0.47 -0.75 4.56 4.31 1qh1A1 TYR 63 HB2 -0.07 0.19 0.06 -0.04 3.06 3.20 1qh1A1 TYR 63 HB3 -0.05 -0.11 0.11 -0.04 2.98 2.89 1qh1A1 TYR 63 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.84 1qh1A1 TYR 63 HE2 -0.02 0.11 -0.15 -0.04 6.85 6.75 1qh1A1 ALA 64 H 0.11 0.07 -0.21 -0.55 8.40 7.82 1qh1A1 ALA 64 HA -0.06 0.08 0.32 -0.75 4.34 3.93 1qh1A1 ALA 64 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1qh1A1 GLY 65 H -0.12 0.33 -0.23 -0.55 8.43 7.86 1qh1A1 GLY 65 HA2 -0.11 -0.02 0.15 -0.51 4.01 3.52 1qh1A1 GLY 65 HA3 -0.23 0.19 0.29 -0.51 4.01 3.75 1qh1A1 SER 66 H -0.11 0.37 -0.19 -0.55 8.46 7.99 1qh1A1 SER 66 HA 0.00 0.15 0.69 -0.75 4.49 4.58 1qh1A1 SER 66 HB2 0.00 0.07 0.12 -0.04 3.95 4.10 1qh1A1 SER 66 HB3 -0.06 -0.04 0.21 -0.04 3.93 4.00 1qh1A1 LYS 67 H -0.32 0.39 0.18 -0.55 8.42 8.11 1qh1A1 LYS 67 HA -0.14 0.05 0.48 -0.75 4.32 3.96 1qh1A1 LYS 67 HB2 -0.49 -0.08 0.04 -0.04 1.87 1.30 1qh1A1 LYS 67 HB3 -1.18 0.03 0.06 -0.04 1.79 0.66 1qh1A1 LYS 67 HG2 -0.17 0.02 -0.11 -0.04 1.46 1.16 1qh1A1 LYS 67 HG3 -0.20 -0.03 -0.16 -0.04 1.46 1.03 1qh1A1 LYS 67 HD2 -0.30 -0.08 -0.21 -0.04 1.69 1.05 1qh1A1 LYS 67 HD3 -0.19 0.03 -0.63 -0.04 1.68 0.85 1qh1A1 LYS 67 HE2 0.01 0.06 -0.09 -0.04 2.99 2.93 1qh1A1 LYS 67 HE3 0.08 -0.06 -0.12 -0.04 2.99 2.85 1qh1A1 GLY 68 H -0.34 0.25 0.05 -0.55 8.43 7.84 1qh1A1 GLY 68 HA2 -0.12 0.12 0.40 -0.51 4.01 3.90 1qh1A1 GLY 68 HA3 -0.11 -0.06 0.31 -0.51 4.01 3.64 1qh1A1 VAL 69 H -0.14 0.10 -0.52 -0.55 8.24 7.13 1qh1A1 VAL 69 HA -0.25 0.13 0.82 -0.75 4.13 4.07 1qh1A1 VAL 69 HB -0.08 0.20 0.13 -0.04 2.12 2.32 1qh1A1 VAL 69 HG13 -0.47 -0.04 -0.14 -0.04 0.97 0.28 1qh1A1 VAL 69 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 1qh1A1 VAL 70 H -0.14 0.32 0.03 -0.55 8.24 7.90 1qh1A1 VAL 70 HA -0.03 0.02 0.50 -0.75 4.13 3.86 1qh1A1 VAL 70 HB -0.31 0.06 0.24 -0.04 2.12 2.07 1qh1A1 VAL 70 HG13 -0.40 -0.01 -0.15 -0.04 0.97 0.37 1qh1A1 VAL 70 HG23 -0.06 0.02 0.08 -0.04 0.95 0.95 1qh1A1 PHE 71 H -0.07 0.58 0.14 -0.55 8.34 8.44 1qh1A1 PHE 71 HA -0.17 0.12 0.47 -0.75 4.62 4.28 1qh1A1 PHE 71 HB2 -0.27 -0.00 0.06 -0.04 3.15 2.89 1qh1A1 PHE 71 HB3 -0.42 0.01 -0.07 -0.04 3.06 2.53 1qh1A1 PHE 71 HD2 -0.09 0.01 -0.11 -0.04 7.28 7.04 1qh1A1 PHE 71 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.18 1qh1A1 PHE 71 HZ -0.04 0.04 -0.04 -0.04 7.32 7.23 1qh1A1 GLY 72 H -0.16 0.30 -0.06 -0.55 8.43 7.96 1qh1A1 GLY 72 HA2 -0.37 -0.05 0.15 -0.51 4.01 3.23 1qh1A1 GLY 72 HA3 -0.13 0.12 0.29 -0.51 4.01 3.77 1qh1A1 PRO 73 HA 0.04 0.11 0.49 -0.51 4.44 4.57 1qh1A1 PRO 73 HB2 0.06 0.06 -0.20 -0.04 2.28 2.17 1qh1A1 PRO 73 HB3 0.09 -0.09 -0.02 -0.04 2.02 1.95 1qh1A1 PRO 73 HG2 0.15 0.04 -0.05 -0.04 2.03 2.13 1qh1A1 PRO 73 HG3 0.03 -0.04 -0.04 -0.04 2.03 1.94 1qh1A1 PRO 73 HD2 -0.06 0.15 -0.90 -0.04 3.68 2.82 1qh1A1 PRO 73 HD3 -0.08 0.06 -0.36 -0.04 3.65 3.23 1qh1A1 ILE 74 H -0.00 0.56 -0.25 -0.55 8.25 8.01 1qh1A1 ILE 74 HA 0.02 0.07 0.31 -0.75 4.18 3.82 1qh1A1 ILE 74 HB 0.26 0.08 0.09 -0.04 1.89 2.28 1qh1A1 ILE 74 HG12 -0.10 -0.09 -0.09 -0.04 1.49 1.18 1qh1A1 ILE 74 HG13 -0.04 0.09 0.06 -0.04 1.21 1.28 1qh1A1 ILE 74 HG23 0.03 -0.07 -0.28 -0.04 0.93 0.58 1qh1A1 ILE 74 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 1qh1A1 LYS 75 H -0.00 0.62 0.41 -0.55 8.42 8.89 1qh1A1 LYS 75 HA -0.19 0.06 0.20 -0.75 4.32 3.64 1qh1A1 LYS 75 HB2 -0.36 -0.19 0.13 -0.04 1.87 1.41 1qh1A1 LYS 75 HB3 -0.25 0.08 0.17 -0.04 1.79 1.75 1qh1A1 LYS 75 HG2 0.02 0.23 0.12 -0.04 1.46 1.80 1qh1A1 LYS 75 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 1qh1A1 LYS 75 HD2 0.17 0.14 0.10 -0.04 1.69 2.06 1qh1A1 LYS 75 HD3 0.19 -0.10 0.08 -0.04 1.68 1.81 1qh1A1 LYS 75 HE2 0.12 0.07 -0.04 -0.04 2.99 3.09 1qh1A1 LYS 75 HE3 0.09 -0.04 0.03 -0.04 2.99 3.03 1qh1A1 ASP 76 H 0.04 0.05 0.05 -0.55 8.40 8.00 1qh1A1 ASP 76 HA 0.15 0.35 0.88 -0.75 4.63 5.25 1qh1A1 ASP 76 HB2 0.09 0.12 0.28 -0.04 2.71 3.17 1qh1A1 ASP 76 HB3 0.06 0.04 0.17 -0.04 2.70 2.93 1qh1A1 MET 77 H 0.07 0.31 -0.30 -0.55 8.47 8.00 1qh1A1 MET 77 HA -0.12 0.19 1.02 -0.75 4.52 4.86 1qh1A1 MET 77 HB2 -0.15 0.05 -0.15 -0.04 2.15 1.86 1qh1A1 MET 77 HB3 -0.25 0.04 -0.25 -0.04 2.03 1.53 1qh1A1 MET 77 HG2 -0.03 0.07 -0.17 -0.04 2.63 2.46 1qh1A1 MET 77 HG3 0.02 -0.23 -0.26 -0.04 2.56 2.05 1qh1A1 MET 77 HE3 -0.04 0.01 -0.31 -0.04 2.10 1.73 1qh1A1 ALA 78 H -0.43 0.52 0.30 -0.55 8.40 8.25 1qh1A1 ALA 78 HA -0.27 0.15 0.85 -0.75 4.34 4.32 1qh1A1 ALA 78 HB3 -0.98 0.02 0.04 -0.04 1.41 0.45 1qh1A1 HIS 79 H -0.02 0.28 0.07 -0.55 8.41 8.20 1qh1A1 HIS 79 HA -0.12 0.06 0.88 -0.75 4.63 4.70 1qh1A1 HIS 79 HB2 0.04 0.06 0.05 -0.04 3.26 3.37 1qh1A1 HIS 79 HB3 -0.05 -0.10 -0.12 -0.04 3.20 2.89 1qh1A1 HIS 79 HD2 0.05 0.08 -0.06 -0.04 6.97 6.99 1qh1A1 HIS 79 HE1 0.06 -0.08 -0.18 -0.04 7.75 7.50 1qh1A1 ILE 80 H -0.06 0.67 0.19 -0.55 8.25 8.49 1qh1A1 ILE 80 HA 0.10 0.27 0.71 -0.75 4.18 4.51 1qh1A1 ILE 80 HB -0.09 -0.11 0.16 -0.04 1.89 1.82 1qh1A1 ILE 80 HG12 -0.14 0.01 -0.22 -0.04 1.49 1.10 1qh1A1 ILE 80 HG13 -0.20 0.05 -0.20 -0.04 1.21 0.82 1qh1A1 ILE 80 HG23 0.02 -0.04 -0.45 -0.04 0.93 0.42 1qh1A1 ILE 80 HD13 -0.19 -0.00 -0.14 -0.04 0.88 0.51 1qh1A1 SER 81 H 0.11 0.80 0.26 -0.55 8.46 9.09 1qh1A1 SER 81 HA 0.18 0.10 0.75 -0.75 4.49 4.77 1qh1A1 SER 81 HB2 0.06 0.07 0.18 -0.04 3.95 4.22 1qh1A1 SER 81 HB3 0.08 -0.14 -0.04 -0.04 3.93 3.78 1qh1A1 HIS 82 H 0.09 0.70 0.16 -0.55 8.41 8.82 1qh1A1 HIS 82 HA -0.12 -0.02 0.74 -0.75 4.63 4.47 1qh1A1 HIS 82 HB2 -0.05 0.07 -0.17 -0.04 3.26 3.07 1qh1A1 HIS 82 HB3 -0.09 -0.01 -0.05 -0.04 3.20 3.02 1qh1A1 HIS 82 HD2 -0.02 -0.05 -0.09 -0.04 6.97 6.76 1qh1A1 HIS 82 HE1 0.32 0.09 -0.05 -0.04 7.75 8.06 1qh1A1 GLY 83 H -0.47 0.27 0.22 -0.55 8.43 7.90 1qh1A1 GLY 83 HA2 -1.95 0.03 0.22 -0.51 4.01 1.80 1qh1A1 GLY 83 HA3 -0.61 0.07 0.67 -0.51 4.01 3.62 1qh1A1 PRO 84 HA 0.01 0.21 0.46 -0.51 4.44 4.61 1qh1A1 PRO 84 HB2 -0.06 -0.09 0.02 -0.04 2.28 2.12 1qh1A1 PRO 84 HB3 0.00 0.19 0.13 -0.04 2.02 2.30 1qh1A1 PRO 84 HG2 -0.03 0.07 0.05 -0.04 2.03 2.09 1qh1A1 PRO 84 HG3 0.05 0.12 0.02 -0.04 2.03 2.18 1qh1A1 PRO 84 HD2 -0.20 0.05 0.15 -0.04 3.68 3.63 1qh1A1 PRO 84 HD3 -0.35 0.10 0.20 -0.04 3.65 3.55 1qh1A1 VAL 85 H -0.03 0.26 0.13 -0.55 8.24 8.04 1qh1A1 VAL 85 HA -0.08 0.09 0.23 -0.75 4.13 3.62 1qh1A1 VAL 85 HB -0.02 0.03 0.10 -0.04 2.12 2.19 1qh1A1 VAL 85 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 1qh1A1 VAL 85 HG23 -0.06 0.03 0.02 -0.04 0.95 0.89 1qh1A1 GLY 86 H -0.10 0.07 -0.21 -0.55 8.43 7.65 1qh1A1 GLY 86 HA2 -0.57 0.16 0.36 -0.51 4.01 3.45 1qh1A1 GLY 86 HA3 -0.11 0.06 0.22 -0.51 4.01 3.67 1qh1A1 CYS 87 H -0.16 0.11 -0.07 -0.55 8.50 7.83 1qh1A1 CYS 87 HA -0.03 0.02 0.35 -0.75 4.58 4.16 1qh1A1 CYS 87 HB2 -0.50 0.06 -0.13 -0.04 2.97 2.35 1qh1A1 CYS 87 HB3 -0.96 -0.03 -0.06 -0.04 2.97 1.88 1qh1A1 GLY 88 H -0.14 0.12 -0.41 -0.55 8.43 7.45 1qh1A1 GLY 88 HA2 0.12 0.06 0.30 -0.51 4.01 3.99 1qh1A1 GLY 88 HA3 0.00 0.07 0.12 -0.51 4.01 3.69 1qh1A1 GLN 89 H -0.25 0.25 -0.21 -0.55 8.47 7.72 1qh1A1 GLN 89 HA -0.09 0.12 0.69 -0.75 4.36 4.33 1qh1A1 GLN 89 HB2 -0.20 0.04 0.14 -0.04 2.15 2.09 1qh1A1 GLN 89 HB3 -0.54 -0.04 0.20 -0.04 2.02 1.60 1qh1A1 GLN 89 HG2 -0.13 -0.04 -0.01 -0.04 2.40 2.18 1qh1A1 GLN 89 HG3 -0.09 0.02 -0.08 -0.04 2.39 2.20 1qh1A1 GLN 89 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1qh1A1 GLN 89 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1qh1A1 TYR 90 H -0.51 0.58 0.04 -0.55 8.29 7.85 1qh1A1 TYR 90 HA 0.02 0.08 0.28 -0.75 4.56 4.19 1qh1A1 TYR 90 HB2 0.02 -0.03 0.01 -0.04 3.06 3.01 1qh1A1 TYR 90 HB3 0.02 -0.03 0.03 -0.04 2.98 2.97 1qh1A1 TYR 90 HD2 -0.00 -0.01 -0.13 -0.04 7.15 6.97 1qh1A1 TYR 90 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1qh1A1 SER 91 H 0.09 0.31 -0.48 -0.55 8.46 7.84 1qh1A1 SER 91 HA 0.10 0.06 0.67 -0.75 4.49 4.57 1qh1A1 SER 91 HB2 0.09 -0.09 0.10 -0.04 3.95 4.01 1qh1A1 SER 91 HB3 0.20 -0.12 -0.00 -0.04 3.93 3.97 1qh1A1 ARG 92 H 0.04 0.41 -0.51 -0.55 8.46 7.85 1qh1A1 ARG 92 HA 0.03 0.07 0.74 -0.75 4.34 4.43 1qh1A1 ARG 92 HB2 -0.01 0.07 0.20 -0.04 1.90 2.11 1qh1A1 ARG 92 HB3 0.01 0.03 0.19 -0.04 1.80 1.99 1qh1A1 ARG 92 HG2 0.01 0.00 -0.25 -0.04 1.67 1.39 1qh1A1 ARG 92 HG3 -0.01 0.05 -0.14 -0.04 1.67 1.53 1qh1A1 ARG 92 HD2 -0.04 -0.09 0.01 -0.04 3.22 3.06 1qh1A1 ARG 92 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1qh1A1 ALA 93 H 0.05 0.26 0.17 -0.55 8.40 8.33 1qh1A1 ALA 93 HA 0.08 0.04 0.30 -0.75 4.34 4.01 1qh1A1 ALA 93 HB3 0.06 0.04 -0.05 -0.04 1.41 1.41 1qh1A1 GLY 94 H 0.06 0.12 -0.48 -0.55 8.43 7.58 1qh1A1 GLY 94 HA2 0.08 0.18 0.62 -0.51 4.01 4.38 1qh1A1 GLY 94 HA3 0.07 -0.00 0.22 -0.51 4.01 3.79 1qh1A1 ARG 95 H 0.05 0.16 -0.04 -0.55 8.46 8.07 1qh1A1 ARG 95 HA 0.00 0.03 0.69 -0.75 4.34 4.31 1qh1A1 ARG 95 HB2 -0.01 -0.04 0.00 -0.04 1.90 1.81 1qh1A1 ARG 95 HB3 0.00 0.13 0.13 -0.04 1.80 2.03 1qh1A1 ARG 95 HG2 -0.03 -0.02 -0.21 -0.04 1.67 1.37 1qh1A1 ARG 95 HG3 -0.06 -0.10 -0.04 -0.04 1.67 1.43 1qh1A1 ARG 95 HD2 -0.05 -0.10 -0.05 -0.04 3.22 2.98 1qh1A1 ARG 95 HD3 -0.07 0.35 0.05 -0.04 3.22 3.51 1qh1A1 ARG 96 H -0.03 0.09 0.07 -0.55 8.46 8.04 1qh1A1 ARG 96 HA 0.17 0.25 0.24 -0.75 4.34 4.24 1qh1A1 ARG 96 HB2 -0.15 -0.10 0.22 -0.04 1.90 1.83 1qh1A1 ARG 96 HB3 -0.11 0.00 0.19 -0.04 1.80 1.85 1qh1A1 ARG 96 HG2 0.20 0.12 -0.06 -0.04 1.67 1.89 1qh1A1 ARG 96 HG3 0.09 -0.01 -0.03 -0.04 1.67 1.68 1qh1A1 ARG 96 HD2 0.27 -0.00 0.05 -0.04 3.22 3.50 1qh1A1 ARG 96 HD3 -0.02 0.02 0.12 -0.04 3.22 3.31 1qh1A1 ASN 97 H 0.09 0.55 -0.35 -0.55 8.53 8.27 1qh1A1 ASN 97 HA 0.00 0.05 0.43 -0.75 4.76 4.49 1qh1A1 ASN 97 HB2 0.09 0.02 0.12 -0.04 2.88 3.06 1qh1A1 ASN 97 HB3 0.04 -0.15 0.00 -0.04 2.79 2.64 1qh1A1 ASN 97 HD21 0.11 0.07 -0.01 -0.04 7.03 7.16 1qh1A1 ASN 97 HD22 0.20 -0.02 0.16 -0.04 7.74 8.03 1qh1A1 TYR 98 H 0.04 0.36 0.36 -0.55 8.29 8.51 1qh1A1 TYR 98 HA -0.06 0.04 0.27 -0.75 4.56 4.05 1qh1A1 TYR 98 HB2 -0.35 -0.03 0.29 -0.04 3.06 2.93 1qh1A1 TYR 98 HB3 -0.33 0.02 -0.01 -0.04 2.98 2.62 1qh1A1 TYR 98 HD2 0.09 -0.04 -0.24 -0.04 7.15 6.92 1qh1A1 TYR 98 HE2 0.08 0.05 -0.05 -0.04 6.85 6.90 1qh1A1 TYR 99 H -0.24 0.29 0.26 -0.55 8.29 8.05 1qh1A1 TYR 99 HA 0.31 0.07 0.56 -0.75 4.56 4.74 1qh1A1 TYR 99 HB2 0.14 0.04 0.20 -0.04 3.06 3.41 1qh1A1 TYR 99 HB3 0.08 0.10 0.07 -0.04 2.98 3.19 1qh1A1 TYR 99 HD2 0.06 0.21 -0.29 -0.04 7.15 7.09 1qh1A1 TYR 99 HE2 0.01 0.01 -0.21 -0.04 6.85 6.62 1qh1A1 THR 100 H 0.46 0.21 0.21 -0.55 8.28 8.61 1qh1A1 THR 100 HA 0.06 0.22 0.97 -0.75 4.39 4.89 1qh1A1 THR 100 HB 0.02 0.02 0.12 -0.04 4.32 4.43 1qh1A1 THR 100 HG23 -0.04 0.00 -0.06 -0.04 1.22 1.09 1qh1A1 GLY 101 H 0.06 0.34 0.20 -0.55 8.43 8.47 1qh1A1 GLY 101 HA2 0.06 0.09 0.26 -0.51 4.01 3.91 1qh1A1 GLY 101 HA3 0.12 0.08 0.43 -0.51 4.01 4.14 1qh1A1 VAL 102 H -0.00 0.16 0.04 -0.55 8.24 7.89 1qh1A1 VAL 102 HA 0.01 0.22 0.92 -0.75 4.13 4.53 1qh1A1 VAL 102 HB -0.01 -0.11 0.23 -0.04 2.12 2.19 1qh1A1 VAL 102 HG13 0.01 0.05 -0.02 -0.04 0.97 0.97 1qh1A1 VAL 102 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 1qh1A1 SER 103 H 0.03 0.22 0.08 -0.55 8.46 8.24 1qh1A1 SER 103 HA -0.00 0.10 0.47 -0.75 4.49 4.30 1qh1A1 SER 103 HB2 0.06 0.01 0.08 -0.04 3.95 4.06 1qh1A1 SER 103 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 1qh1A1 GLY 104 H -0.04 0.44 0.37 -0.55 8.43 8.66 1qh1A1 GLY 104 HA2 0.41 -0.01 0.36 -0.51 4.01 4.25 1qh1A1 GLY 104 HA3 0.24 0.10 0.52 -0.51 4.01 4.36 1qh1A1 VAL 105 H -0.07 0.24 -0.20 -0.55 8.24 7.66 1qh1A1 VAL 105 HA 0.20 0.23 0.88 -0.75 4.13 4.68 1qh1A1 VAL 105 HB 0.01 -0.07 0.13 -0.04 2.12 2.15 1qh1A1 VAL 105 HG13 0.05 0.00 -0.06 -0.04 0.97 0.91 1qh1A1 VAL 105 HG23 0.06 0.04 -0.17 -0.04 0.95 0.84 1qh1A1 ASP 106 H -0.14 0.26 0.28 -0.55 8.40 8.25 1qh1A1 ASP 106 HA 0.02 0.35 0.94 -0.75 4.63 5.18 1qh1A1 ASP 106 HB2 0.01 0.08 0.17 -0.04 2.71 2.94 1qh1A1 ASP 106 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 1qh1A1 SER 107 H -0.61 0.18 0.10 -0.55 8.46 7.58 1qh1A1 SER 107 HA -0.45 0.00 0.85 -0.75 4.49 4.14 1qh1A1 SER 107 HB2 -0.03 0.00 -0.26 -0.04 3.95 3.62 1qh1A1 SER 107 HB3 -0.14 0.00 -0.05 -0.04 3.93 3.69 1qh1A1 PHE 108 H -0.17 0.50 0.27 -0.55 8.34 8.39 1qh1A1 PHE 108 HA 0.03 0.02 0.97 -0.75 4.62 4.88 1qh1A1 PHE 108 HB2 0.04 0.27 0.05 -0.04 3.15 3.47 1qh1A1 PHE 108 HB3 0.22 -0.05 0.12 -0.04 3.06 3.31 1qh1A1 PHE 108 HD2 0.04 0.08 -0.28 -0.04 7.28 7.08 1qh1A1 PHE 108 HE2 0.16 0.18 -0.46 -0.04 7.38 7.21 1qh1A1 PHE 108 HZ 0.09 0.14 -0.46 -0.04 7.32 7.05 1qh1A1 GLY 109 H -0.27 0.07 0.03 -0.55 8.43 7.72 1qh1A1 GLY 109 HA2 0.07 0.18 0.10 -0.51 4.01 3.86 1qh1A1 GLY 109 HA3 -0.09 0.08 0.25 -0.51 4.01 3.74 1qh1A1 THR 110 H 0.14 -0.06 -0.27 -0.55 8.28 7.55 1qh1A1 THR 110 HA 0.08 0.24 0.94 -0.75 4.39 4.89 1qh1A1 THR 110 HB 0.05 0.03 0.12 -0.04 4.32 4.47 1qh1A1 THR 110 HG23 0.16 -0.01 -0.06 -0.04 1.22 1.28 1qh1A1 LEU 111 H -0.05 0.27 -0.08 -0.55 8.37 7.97 1qh1A1 LEU 111 HA -0.15 0.10 0.61 -0.75 4.35 4.15 1qh1A1 LEU 111 HB2 -0.45 0.11 0.16 -0.04 1.64 1.42 1qh1A1 LEU 111 HB3 -0.96 -0.02 -0.06 -0.04 1.64 0.57 1qh1A1 LEU 111 HG -0.12 0.03 0.01 -0.04 1.64 1.52 1qh1A1 LEU 111 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1qh1A1 LEU 111 HD23 -0.00 0.01 0.02 -0.04 0.89 0.89 1qh1A1 ASN 112 H -0.23 0.17 0.09 -0.55 8.53 8.02 1qh1A1 ASN 112 HA -0.14 0.19 0.81 -0.75 4.76 4.87 1qh1A1 ASN 112 HB2 -0.06 0.10 0.01 -0.04 2.88 2.88 1qh1A1 ASN 112 HB3 -0.09 -0.03 0.15 -0.04 2.79 2.78 1qh1A1 ASN 112 HD21 -0.06 -0.17 -0.38 -0.04 7.03 6.37 1qh1A1 ASN 112 HD22 -0.06 0.04 -0.13 -0.04 7.74 7.55 1qh1A1 PHE 113 H -0.12 0.30 0.03 -0.55 8.34 8.00 1qh1A1 PHE 113 HA -0.05 0.15 0.65 -0.75 4.62 4.62 1qh1A1 PHE 113 HB2 -0.08 0.12 0.08 -0.04 3.15 3.22 1qh1A1 PHE 113 HB3 -0.10 -0.02 -0.08 -0.04 3.06 2.83 1qh1A1 PHE 113 HD2 -0.17 0.06 -0.03 -0.04 7.28 7.10 1qh1A1 PHE 113 HE2 -0.77 0.04 -0.01 -0.04 7.38 6.60 1qh1A1 PHE 113 HZ -0.74 0.04 -0.04 -0.04 7.32 6.54 1qh1A1 THR 114 H 0.11 0.34 0.21 -0.55 8.28 8.39 1qh1A1 THR 114 HA 0.07 0.23 0.88 -0.75 4.39 4.83 1qh1A1 THR 114 HB 0.02 0.05 -0.16 -0.04 4.32 4.19 1qh1A1 THR 114 HG23 0.02 0.04 -0.09 -0.04 1.22 1.14 1qh1A1 SER 115 H 0.08 0.31 0.25 -0.55 8.46 8.57 1qh1A1 SER 115 HA 0.14 0.29 0.81 -0.75 4.49 4.96 1qh1A1 SER 115 HB2 0.37 0.00 0.07 -0.04 3.95 4.35 1qh1A1 SER 115 HB3 0.30 0.05 -0.03 -0.04 3.93 4.21 1qh1A1 ASP 116 H 0.05 0.08 -0.11 -0.55 8.40 7.87 1qh1A1 ASP 116 HA 0.04 -0.10 0.24 -0.75 4.63 4.06 1qh1A1 ASP 116 HB2 0.04 0.04 -0.12 -0.04 2.71 2.63 1qh1A1 ASP 116 HB3 0.07 0.10 -0.19 -0.04 2.70 2.64 1qh1A1 PHE 117 H 0.16 0.29 -0.37 -0.55 8.34 7.88 1qh1A1 PHE 117 HA -0.01 0.08 0.11 -0.75 4.62 4.03 1qh1A1 PHE 117 HB2 -0.06 -0.17 -0.31 -0.04 3.15 2.57 1qh1A1 PHE 117 HB3 -0.04 0.09 -0.29 -0.04 3.06 2.78 1qh1A1 PHE 117 HD2 -0.06 0.10 -0.20 -0.04 7.28 7.08 1qh1A1 PHE 117 HE2 -0.13 0.04 -0.14 -0.04 7.38 7.12 1qh1A1 PHE 117 HZ -0.32 -0.06 -0.10 -0.04 7.32 6.80 1qh1A1 GLN 118 H -0.02 0.04 0.21 -0.55 8.47 8.14 1qh1A1 GLN 118 HA 0.03 0.24 0.82 -0.75 4.36 4.69 1qh1A1 GLN 118 HB2 -0.01 -0.08 0.09 -0.04 2.15 2.11 1qh1A1 GLN 118 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 1qh1A1 GLN 118 HG2 0.04 0.23 -0.05 -0.04 2.40 2.58 1qh1A1 GLN 118 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1qh1A1 GLN 118 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 1qh1A1 GLN 118 HE22 0.01 -0.04 0.05 -0.04 7.69 7.67 1qh1A1 GLU 119 H -0.01 0.25 0.17 -0.55 8.60 8.46 1qh1A1 GLU 119 HA -0.04 0.08 0.30 -0.75 4.29 3.88 1qh1A1 GLU 119 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1qh1A1 GLU 119 HB3 -0.03 0.04 0.14 -0.04 1.99 2.09 1qh1A1 GLU 119 HG2 -0.09 -0.00 -0.08 -0.04 2.34 2.13 1qh1A1 GLU 119 HG3 -0.05 -0.01 0.09 -0.04 2.34 2.32 1qh1A1 ARG 120 H -0.03 0.12 -0.17 -0.55 8.46 7.82 1qh1A1 ARG 120 HA -0.13 0.11 0.33 -0.75 4.34 3.90 1qh1A1 ARG 120 HB2 0.19 0.08 0.06 -0.04 1.90 2.19 1qh1A1 ARG 120 HB3 0.04 0.03 0.08 -0.04 1.80 1.91 1qh1A1 ARG 120 HG2 -0.01 -0.15 -0.03 -0.04 1.67 1.45 1qh1A1 ARG 120 HG3 0.02 0.05 -0.22 -0.04 1.67 1.48 1qh1A1 ARG 120 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 1qh1A1 ARG 120 HD3 0.02 0.03 -0.02 -0.04 3.22 3.20 1qh1A1 ASP 121 H -0.13 0.19 -0.32 -0.55 8.40 7.59 1qh1A1 ASP 121 HA -0.22 0.22 0.43 -0.75 4.63 4.31 1qh1A1 ASP 121 HB2 -0.57 0.10 0.05 -0.04 2.71 2.26 1qh1A1 ASP 121 HB3 -1.23 -0.06 -0.08 -0.04 2.70 1.29 1qh1A1 ILE 122 H -0.16 0.29 -0.16 -0.55 8.25 7.67 1qh1A1 ILE 122 HA -0.07 -0.00 0.43 -0.75 4.18 3.78 1qh1A1 ILE 122 HB -0.08 0.16 0.13 -0.04 1.89 2.06 1qh1A1 ILE 122 HG12 0.00 0.02 -0.06 -0.04 1.49 1.41 1qh1A1 ILE 122 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.14 1qh1A1 ILE 122 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 1qh1A1 ILE 122 HD13 0.14 -0.02 -0.07 -0.04 0.88 0.89 1qh1A1 VAL 123 H -0.20 0.39 -0.09 -0.55 8.24 7.79 1qh1A1 VAL 123 HA -0.22 0.09 0.46 -0.75 4.13 3.70 1qh1A1 VAL 123 HB -0.53 -0.04 0.14 -0.04 2.12 1.65 1qh1A1 VAL 123 HG13 -0.98 0.01 -0.09 -0.04 0.97 -0.14 1qh1A1 VAL 123 HG23 -0.21 -0.00 0.01 -0.04 0.95 0.71 1qh1A1 PHE 124 H -0.15 0.50 -0.05 -0.55 8.34 8.09 1qh1A1 PHE 124 HA -0.04 0.20 0.82 -0.75 4.62 4.85 1qh1A1 PHE 124 HB2 -0.06 0.08 0.08 -0.04 3.15 3.21 1qh1A1 PHE 124 HB3 -0.04 -0.05 0.14 -0.04 3.06 3.07 1qh1A1 PHE 124 HD2 -0.04 0.04 0.01 -0.04 7.28 7.25 1qh1A1 PHE 124 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 1qh1A1 PHE 124 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.24 1qh1A1 GLY 125 H -0.06 0.22 -0.40 -0.55 8.43 7.65 1qh1A1 GLY 125 HA2 -0.03 0.02 0.33 -0.51 4.01 3.83 1qh1A1 GLY 125 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 1qh1A1 GLY 126 H 0.01 0.11 0.13 -0.55 8.43 8.14 1qh1A1 GLY 126 HA2 -0.12 0.25 0.93 -0.51 4.01 4.56 1qh1A1 GLY 126 HA3 -0.08 0.00 0.36 -0.51 4.01 3.78 1qh1A1 ASP 127 H 0.06 0.24 -0.09 -0.55 8.40 8.07 1qh1A1 ASP 127 HA 0.09 0.03 0.15 -0.75 4.63 4.14 1qh1A1 ASP 127 HB2 0.04 0.11 0.08 -0.04 2.71 2.90 1qh1A1 ASP 127 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 1qh1A1 LYS 128 H 0.02 0.20 -0.17 -0.55 8.42 7.92 1qh1A1 LYS 128 HA 0.00 0.12 0.52 -0.75 4.32 4.21 1qh1A1 LYS 128 HB2 -0.00 0.04 0.02 -0.04 1.87 1.88 1qh1A1 LYS 128 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1qh1A1 LYS 128 HG2 -0.01 0.05 -0.01 -0.04 1.46 1.45 1qh1A1 LYS 128 HG3 0.00 -0.11 -0.02 -0.04 1.46 1.29 1qh1A1 LYS 129 H 0.02 0.11 -0.30 -0.55 8.42 7.70 1qh1A1 LYS 129 HA 0.02 0.11 0.38 -0.75 4.32 4.08 1qh1A1 LYS 129 HB2 0.00 0.01 0.08 -0.04 1.87 1.93 1qh1A1 LYS 129 HB3 0.09 0.06 0.13 -0.04 1.79 2.02 1qh1A1 LYS 129 HG2 0.09 -0.02 -0.03 -0.04 1.46 1.46 1qh1A1 LYS 129 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 1qh1A1 LYS 129 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.56 1qh1A1 LYS 129 HD3 0.13 -0.02 -0.00 -0.04 1.68 1.75 1qh1A1 LYS 129 HE2 0.09 0.02 -0.00 -0.04 2.99 3.05 1qh1A1 LYS 129 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 1qh1A1 LEU 130 H 0.08 0.44 -0.21 -0.55 8.37 8.14 1qh1A1 LEU 130 HA -0.02 0.03 0.14 -0.75 4.35 3.74 1qh1A1 LEU 130 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.48 1qh1A1 LEU 130 HB3 -0.04 0.07 0.09 -0.04 1.64 1.71 1qh1A1 LEU 130 HG -0.18 0.07 -0.24 -0.04 1.64 1.25 1qh1A1 LEU 130 HD13 -0.45 -0.01 -0.08 -0.04 0.93 0.35 1qh1A1 LEU 130 HD23 -0.38 -0.02 -0.09 -0.04 0.89 0.35 1qh1A1 SER 131 H -0.01 0.48 -0.17 -0.55 8.46 8.21 1qh1A1 SER 131 HA -0.04 0.00 0.36 -0.75 4.49 4.05 1qh1A1 SER 131 HB2 -0.01 0.00 0.16 -0.04 3.95 4.05 1qh1A1 SER 131 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.82 1qh1A1 LYS 132 H -0.00 0.53 -0.12 -0.55 8.42 8.27 1qh1A1 LYS 132 HA -0.01 0.07 0.54 -0.75 4.32 4.16 1qh1A1 LYS 132 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 1qh1A1 LYS 132 HB3 0.01 0.06 0.17 -0.04 1.79 1.98 1qh1A1 LYS 132 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1qh1A1 LYS 132 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 1qh1A1 LYS 132 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1qh1A1 LYS 132 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1qh1A1 LYS 132 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1qh1A1 LYS 132 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1qh1A1 LEU 133 H 0.00 0.61 -0.14 -0.55 8.37 8.30 1qh1A1 LEU 133 HA 0.01 0.02 0.29 -0.75 4.35 3.91 1qh1A1 LEU 133 HB2 0.04 -0.00 0.03 -0.04 1.64 1.66 1qh1A1 LEU 133 HB3 -0.01 0.07 0.08 -0.04 1.64 1.74 1qh1A1 LEU 133 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 1qh1A1 LEU 133 HD13 0.06 -0.03 -0.23 -0.04 0.93 0.69 1qh1A1 LEU 133 HD23 -0.08 -0.01 -0.42 -0.04 0.89 0.34 1qh1A1 ILE 134 H -0.05 0.49 -0.18 -0.55 8.25 7.96 1qh1A1 ILE 134 HA -0.11 0.00 0.47 -0.75 4.18 3.79 1qh1A1 ILE 134 HB -0.07 0.08 0.11 -0.04 1.89 1.97 1qh1A1 ILE 134 HG12 -0.15 -0.01 -0.07 -0.04 1.49 1.22 1qh1A1 ILE 134 HG13 -0.12 -0.02 -0.03 -0.04 1.21 1.00 1qh1A1 ILE 134 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.67 1qh1A1 ILE 134 HD13 -0.13 -0.03 -0.16 -0.04 0.88 0.51 1qh1A1 GLU 135 H -0.03 0.38 -0.17 -0.55 8.60 8.24 1qh1A1 GLU 135 HA -0.03 0.08 0.52 -0.75 4.29 4.11 1qh1A1 GLU 135 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1qh1A1 GLU 135 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.94 1qh1A1 GLU 135 HG2 -0.02 0.02 0.01 -0.04 2.34 2.30 1qh1A1 GLU 135 HG3 -0.02 0.21 0.10 -0.04 2.34 2.58 1qh1A1 GLU 136 H -0.01 0.51 -0.09 -0.55 8.60 8.47 1qh1A1 GLU 136 HA 0.00 0.03 0.45 -0.75 4.29 4.01 1qh1A1 GLU 136 HB2 0.03 0.08 0.13 -0.04 2.09 2.28 1qh1A1 GLU 136 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1qh1A1 GLU 136 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1qh1A1 GLU 136 HG3 0.01 0.10 0.05 -0.04 2.34 2.46 1qh1A1 MET 137 H -0.02 0.56 -0.18 -0.55 8.47 8.29 1qh1A1 MET 137 HA 0.19 -0.02 0.35 -0.75 4.52 4.28 1qh1A1 MET 137 HB2 -0.16 -0.07 0.03 -0.04 2.15 1.92 1qh1A1 MET 137 HB3 -0.13 0.12 0.14 -0.04 2.03 2.12 1qh1A1 MET 137 HG2 -0.23 0.13 -0.30 -0.04 2.63 2.18 1qh1A1 MET 137 HG3 -0.39 -0.05 -0.05 -0.04 2.56 2.03 1qh1A1 MET 137 HE3 -0.98 -0.03 -0.15 -0.04 2.10 0.90 1qh1A1 GLU 138 H -0.04 0.52 -0.15 -0.55 8.60 8.38 1qh1A1 GLU 138 HA -0.03 0.11 0.39 -0.75 4.29 4.01 1qh1A1 GLU 138 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.04 1qh1A1 GLU 138 HB3 -0.03 0.04 0.10 -0.04 1.99 2.07 1qh1A1 GLU 138 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1qh1A1 GLU 138 HG3 -0.02 -0.02 -0.22 -0.04 2.34 2.04 1qh1A1 LEU 139 H -0.02 0.43 -0.21 -0.55 8.37 8.03 1qh1A1 LEU 139 HA -0.03 0.04 0.56 -0.75 4.35 4.16 1qh1A1 LEU 139 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1qh1A1 LEU 139 HB3 -0.02 0.14 0.16 -0.04 1.64 1.88 1qh1A1 LEU 139 HG -0.04 0.01 -0.19 -0.04 1.64 1.37 1qh1A1 LEU 139 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1qh1A1 LEU 139 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1qh1A1 LEU 140 H -0.03 0.41 -0.21 -0.55 8.37 7.98 1qh1A1 LEU 140 HA -0.23 0.10 0.56 -0.75 4.35 4.02 1qh1A1 LEU 140 HB2 -0.10 0.06 0.08 -0.04 1.64 1.64 1qh1A1 LEU 140 HB3 -0.61 -0.07 0.05 -0.04 1.64 0.97 1qh1A1 LEU 140 HG -0.06 -0.01 -0.08 -0.04 1.64 1.45 1qh1A1 LEU 140 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 1qh1A1 LEU 140 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 1qh1A1 PHE 141 H 0.00 0.60 -0.18 -0.55 8.34 8.21 1qh1A1 PHE 141 HA 0.07 0.16 0.80 -0.75 4.62 4.90 1qh1A1 PHE 141 HB2 -0.24 0.02 0.12 -0.04 3.15 3.01 1qh1A1 PHE 141 HB3 -0.21 -0.10 0.06 -0.04 3.06 2.77 1qh1A1 PHE 141 HD2 0.14 0.10 0.02 -0.04 7.28 7.49 1qh1A1 PHE 141 HE2 0.19 -0.06 0.00 -0.04 7.38 7.48 1qh1A1 PHE 141 HZ 0.19 -0.07 -0.02 -0.04 7.32 7.37 1qh1A1 PRO 142 HA 0.01 0.18 0.43 -0.51 4.44 4.55 1qh1A1 PRO 142 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1qh1A1 PRO 142 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 1qh1A1 PRO 142 HG2 0.04 -0.05 0.06 -0.04 2.03 2.04 1qh1A1 PRO 142 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 1qh1A1 PRO 142 HD2 -0.00 0.13 -0.04 -0.04 3.68 3.73 1qh1A1 PRO 142 HD3 -0.05 0.24 -0.29 -0.04 3.65 3.51 1qh1A1 LEU 143 H 0.17 0.11 -0.21 -0.55 8.37 7.89 1qh1A1 LEU 143 HA 0.09 0.22 0.60 -0.75 4.35 4.51 1qh1A1 LEU 143 HB2 0.23 0.29 0.20 -0.04 1.64 2.33 1qh1A1 LEU 143 HB3 0.13 -0.09 0.20 -0.04 1.64 1.84 1qh1A1 LEU 143 HG 0.10 -0.01 0.02 -0.04 1.64 1.71 1qh1A1 LEU 143 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1qh1A1 LEU 143 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1qh1A1 THR 144 H 0.02 0.28 -0.35 -0.55 8.28 7.68 1qh1A1 THR 144 HA 0.12 0.00 0.27 -0.75 4.39 4.02 1qh1A1 THR 144 HB -0.27 -0.07 0.08 -0.04 4.32 4.02 1qh1A1 THR 144 HG23 -0.84 0.01 -0.07 -0.04 1.22 0.28 1qh1A1 LYS 145 H 0.05 0.66 0.48 -0.55 8.42 9.05 1qh1A1 LYS 145 HA 0.02 0.22 0.88 -0.75 4.32 4.69 1qh1A1 LYS 145 HB2 0.03 -0.12 0.12 -0.04 1.87 1.86 1qh1A1 LYS 145 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 1qh1A1 LYS 145 HG2 0.08 0.15 0.17 -0.04 1.46 1.82 1qh1A1 LYS 145 HG3 0.05 -0.23 0.12 -0.04 1.46 1.37 1qh1A1 LYS 145 HD2 0.04 -0.04 0.11 -0.04 1.69 1.76 1qh1A1 LYS 145 HD3 0.05 0.23 -0.01 -0.04 1.68 1.91 1qh1A1 LYS 145 HE2 0.05 0.03 0.05 -0.04 2.99 3.07 1qh1A1 LYS 145 HE3 0.06 0.03 0.07 -0.04 2.99 3.11 1qh1A1 GLY 146 H -0.09 0.22 0.26 -0.55 8.43 8.27 1qh1A1 GLY 146 HA2 -0.07 0.28 0.46 -0.51 4.01 4.16 1qh1A1 GLY 146 HA3 -0.06 -0.04 0.33 -0.51 4.01 3.73 1qh1A1 ILE 147 H -0.13 0.69 0.28 -0.55 8.25 8.54 1qh1A1 ILE 147 HA -0.30 0.23 0.94 -0.75 4.18 4.30 1qh1A1 ILE 147 HB -0.18 0.00 0.12 -0.04 1.89 1.79 1qh1A1 ILE 147 HG12 -0.34 -0.02 -0.04 -0.04 1.49 1.04 1qh1A1 ILE 147 HG13 -0.21 -0.01 -0.53 -0.04 1.21 0.42 1qh1A1 ILE 147 HG23 -0.25 -0.03 -0.14 -0.04 0.93 0.47 1qh1A1 ILE 147 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 1qh1A1 THR 148 H -0.25 0.61 0.35 -0.55 8.28 8.44 1qh1A1 THR 148 HA -0.28 0.23 1.05 -0.75 4.39 4.63 1qh1A1 THR 148 HB -0.51 -0.00 0.04 -0.04 4.32 3.81 1qh1A1 THR 148 HG23 -0.20 0.02 -0.19 -0.04 1.22 0.81 1qh1A1 ILE 149 H -0.31 0.74 0.25 -0.55 8.25 8.37 1qh1A1 ILE 149 HA -0.15 0.17 0.91 -0.75 4.18 4.35 1qh1A1 ILE 149 HB -0.24 -0.09 0.21 -0.04 1.89 1.73 1qh1A1 ILE 149 HG12 -0.24 0.01 -0.15 -0.04 1.49 1.08 1qh1A1 ILE 149 HG13 -0.23 0.04 -0.50 -0.04 1.21 0.48 1qh1A1 ILE 149 HG23 -0.21 -0.03 -0.14 -0.04 0.93 0.51 1qh1A1 ILE 149 HD13 -0.23 -0.00 -0.23 -0.04 0.88 0.38 1qh1A1 GLN 150 H -0.04 0.86 0.18 -0.55 8.47 8.94 1qh1A1 GLN 150 HA -0.09 0.09 0.86 -0.75 4.36 4.46 1qh1A1 GLN 150 HB2 0.08 0.05 0.16 -0.04 2.15 2.40 1qh1A1 GLN 150 HB3 -0.05 -0.08 0.02 -0.04 2.02 1.87 1qh1A1 GLN 150 HG2 -0.09 0.01 -0.23 -0.04 2.40 2.05 1qh1A1 GLN 150 HG3 -0.10 0.03 -0.15 -0.04 2.39 2.12 1qh1A1 GLN 150 HE21 -1.06 0.05 -0.17 -0.04 6.97 5.74 1qh1A1 GLN 150 HE22 -0.32 0.01 -0.22 -0.04 7.69 7.12 1qh1A1 SER 151 H -0.02 0.55 0.32 -0.55 8.46 8.76 1qh1A1 SER 151 HA 0.03 0.11 0.64 -0.75 4.49 4.51 1qh1A1 SER 151 HB2 -0.03 -0.24 0.29 -0.04 3.95 3.93 1qh1A1 SER 151 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 1qh1A1 GLU 152 H -0.15 0.67 0.38 -0.55 8.60 8.95 1qh1A1 GLU 152 HA -0.15 0.06 0.81 -0.75 4.29 4.26 1qh1A1 GLU 152 HB2 -0.30 0.04 0.11 -0.04 2.09 1.91 1qh1A1 GLU 152 HB3 -0.26 -0.12 0.10 -0.04 1.99 1.67 1qh1A1 GLU 152 HG2 -0.61 -0.04 -0.10 -0.04 2.34 1.54 1qh1A1 GLU 152 HG3 -0.17 0.15 -0.13 -0.04 2.34 2.14 1qh1A1 CYS 153 H -0.09 0.14 0.17 -0.55 8.50 8.17 1qh1A1 CYS 153 HA 0.14 -0.09 0.17 -0.75 4.58 4.05 1qh1A1 CYS 153 HB2 0.02 0.05 0.17 -0.04 2.97 3.16 1qh1A1 CYS 153 HB3 0.14 0.13 -0.01 -0.04 2.97 3.20 1qh1A1 PRO 154 HA 0.06 0.12 0.40 -0.51 4.44 4.50 1qh1A1 PRO 154 HB2 0.10 0.01 -0.08 -0.04 2.28 2.26 1qh1A1 PRO 154 HB3 0.09 0.11 0.05 -0.04 2.02 2.23 1qh1A1 PRO 154 HG2 -0.04 0.01 0.05 -0.04 2.03 2.00 1qh1A1 PRO 154 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1qh1A1 PRO 154 HD2 -0.16 0.06 -0.16 -0.04 3.68 3.38 1qh1A1 PRO 154 HD3 -0.04 0.04 0.13 -0.04 3.65 3.74 1qh1A1 VAL 155 H -0.04 0.44 -0.16 -0.55 8.24 7.93 1qh1A1 VAL 155 HA 0.12 0.02 0.25 -0.75 4.13 3.76 1qh1A1 VAL 155 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1qh1A1 VAL 155 HG13 0.15 -0.00 -0.09 -0.04 0.97 0.98 1qh1A1 VAL 155 HG23 -0.30 0.02 0.03 -0.04 0.95 0.65 1qh1A1 GLY 156 H 0.13 0.15 -0.06 -0.55 8.43 8.09 1qh1A1 GLY 156 HA2 0.09 0.14 0.36 -0.51 4.01 4.09 1qh1A1 GLY 156 HA3 0.16 0.03 0.31 -0.51 4.01 4.00 1qh1A1 LEU 157 H 0.13 0.14 -0.22 -0.55 8.37 7.87 1qh1A1 LEU 157 HA -0.03 0.08 0.35 -0.75 4.35 4.00 1qh1A1 LEU 157 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1qh1A1 LEU 157 HB3 -0.07 0.03 0.06 -0.04 1.64 1.62 1qh1A1 LEU 157 HG -0.01 0.00 0.08 -0.04 1.64 1.67 1qh1A1 LEU 157 HD13 -0.14 -0.03 -0.08 -0.04 0.93 0.64 1qh1A1 LEU 157 HD23 -0.56 0.00 -0.00 -0.04 0.89 0.29 1qh1A1 ILE 158 H 0.06 0.30 -0.28 -0.55 8.25 7.77 1qh1A1 ILE 158 HA 0.01 0.18 0.67 -0.75 4.18 4.29 1qh1A1 ILE 158 HB 0.01 0.12 0.19 -0.04 1.89 2.16 1qh1A1 ILE 158 HG12 0.10 0.22 0.07 -0.04 1.49 1.84 1qh1A1 ILE 158 HG13 0.06 -0.12 -0.17 -0.04 1.21 0.94 1qh1A1 ILE 158 HG23 0.02 -0.01 0.02 -0.04 0.93 0.93 1qh1A1 ILE 158 HD13 0.08 -0.06 -0.00 -0.04 0.88 0.85 1qh1A1 GLY 159 H 0.04 0.33 -0.31 -0.55 8.43 7.94 1qh1A1 GLY 159 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 1qh1A1 GLY 159 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1qh1A1 ASP 160 H 0.07 0.25 -0.03 -0.55 8.40 8.14 1qh1A1 ASP 160 HA 0.06 0.09 0.43 -0.75 4.63 4.46 1qh1A1 ASP 160 HB2 0.12 0.11 0.08 -0.04 2.71 2.98 1qh1A1 ASP 160 HB3 0.13 -0.13 -0.03 -0.04 2.70 2.64 1qh1A1 ASP 161 H 0.06 0.13 0.08 -0.55 8.40 8.12 1qh1A1 ASP 161 HA 0.04 0.19 0.87 -0.75 4.63 4.98 1qh1A1 ASP 161 HB2 0.04 0.22 -0.01 -0.04 2.71 2.92 1qh1A1 ASP 161 HB3 0.03 0.01 0.22 -0.04 2.70 2.91 1qh1A1 ILE 162 H 0.04 0.25 -0.10 -0.55 8.25 7.89 1qh1A1 ILE 162 HA -0.01 0.08 0.34 -0.75 4.18 3.84 1qh1A1 ILE 162 HB -0.10 0.06 0.06 -0.04 1.89 1.87 1qh1A1 ILE 162 HG12 -0.00 0.00 -0.04 -0.04 1.49 1.42 1qh1A1 ILE 162 HG13 -0.07 0.08 -0.17 -0.04 1.21 1.00 1qh1A1 ILE 162 HG23 0.10 0.00 -0.10 -0.04 0.93 0.90 1qh1A1 ILE 162 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.63 1qh1A1 SER 163 H 0.02 0.08 -0.29 -0.55 8.46 7.73 1qh1A1 SER 163 HA -0.04 0.13 0.25 -0.75 4.49 4.07 1qh1A1 SER 163 HB2 0.09 0.02 0.09 -0.04 3.95 4.11 1qh1A1 SER 163 HB3 0.22 0.12 0.08 -0.04 3.93 4.31 1qh1A1 ALA 164 H 0.04 0.08 -0.16 -0.55 8.40 7.80 1qh1A1 ALA 164 HA 0.06 0.11 0.29 -0.75 4.34 4.04 1qh1A1 ALA 164 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1qh1A1 VAL 165 H 0.00 0.24 -0.16 -0.55 8.24 7.77 1qh1A1 VAL 165 HA -0.01 0.06 0.48 -0.75 4.13 3.91 1qh1A1 VAL 165 HB -0.05 0.03 0.07 -0.04 2.12 2.13 1qh1A1 VAL 165 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1qh1A1 VAL 165 HG23 -0.00 0.01 0.02 -0.04 0.95 0.95 1qh1A1 ALA 166 H -0.06 0.60 -0.11 -0.55 8.40 8.28 1qh1A1 ALA 166 HA -0.09 -0.03 0.30 -0.75 4.34 3.76 1qh1A1 ALA 166 HB3 -0.23 0.07 -0.02 -0.04 1.41 1.19 1qh1A1 ASN 167 H 0.09 0.51 -0.13 -0.55 8.53 8.45 1qh1A1 ASN 167 HA 0.17 0.08 0.40 -0.75 4.76 4.66 1qh1A1 ASN 167 HB2 0.10 0.05 0.20 -0.04 2.88 3.19 1qh1A1 ASN 167 HB3 0.08 -0.01 0.08 -0.04 2.79 2.90 1qh1A1 ASN 167 HD21 0.23 -0.04 -0.01 -0.04 7.03 7.18 1qh1A1 ASN 167 HD22 0.14 -0.07 -0.08 -0.04 7.74 7.70 1qh1A1 ALA 168 H 0.03 0.42 -0.12 -0.55 8.40 8.18 1qh1A1 ALA 168 HA 0.02 0.04 0.21 -0.75 4.34 3.85 1qh1A1 ALA 168 HB3 0.01 -0.00 0.13 -0.04 1.41 1.51 1qh1A1 SER 169 H -0.01 0.68 0.01 -0.55 8.46 8.59 1qh1A1 SER 169 HA -0.02 0.00 0.36 -0.75 4.49 4.07 1qh1A1 SER 169 HB2 -0.05 0.05 0.06 -0.04 3.95 3.98 1qh1A1 SER 169 HB3 -0.05 -0.00 -0.04 -0.04 3.93 3.80 1qh1A1 SER 170 H 0.01 0.62 -0.14 -0.55 8.46 8.41 1qh1A1 SER 170 HA -0.00 0.13 0.54 -0.75 4.49 4.41 1qh1A1 SER 170 HB2 0.06 -0.10 0.25 -0.04 3.95 4.12 1qh1A1 SER 170 HB3 0.08 0.06 0.20 -0.04 3.93 4.24 1qh1A1 LYS 171 H 0.02 0.42 -0.09 -0.55 8.42 8.22 1qh1A1 LYS 171 HA 0.01 0.06 0.54 -0.75 4.32 4.19 1qh1A1 LYS 171 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 1qh1A1 LYS 171 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 1qh1A1 ALA 172 H 0.00 0.45 -0.08 -0.55 8.40 8.23 1qh1A1 ALA 172 HA -0.00 -0.01 0.18 -0.75 4.34 3.75 1qh1A1 ALA 172 HB3 -0.01 -0.03 0.07 -0.04 1.41 1.41 1qh1A1 LEU 173 H -0.01 0.64 -0.08 -0.55 8.37 8.37 1qh1A1 LEU 173 HA -0.02 0.09 0.78 -0.75 4.35 4.45 1qh1A1 LEU 173 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.57 1qh1A1 LEU 173 HB3 -0.03 0.01 -0.16 -0.04 1.64 1.42 1qh1A1 LEU 173 HG -0.04 -0.04 -0.05 -0.04 1.64 1.47 1qh1A1 LEU 173 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1qh1A1 LEU 173 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1qh1A1 ASP 174 H 0.00 0.43 -0.22 -0.55 8.40 8.05 1qh1A1 ASP 174 HA 0.01 0.00 0.35 -0.75 4.63 4.24 1qh1A1 ASP 174 HB2 0.00 0.00 -0.41 -0.04 2.71 2.26 1qh1A1 ASP 174 HB3 0.00 0.08 0.04 -0.04 2.70 2.79 1qh1A1 LYS 175 H -0.00 0.27 0.01 -0.55 8.42 8.13 1qh1A1 LYS 175 HA 0.01 0.17 0.64 -0.75 4.32 4.39 1qh1A1 LYS 175 HB2 -0.03 -0.14 -0.22 -0.04 1.87 1.43 1qh1A1 LYS 175 HB3 -0.03 0.06 -0.10 -0.04 1.79 1.68 1qh1A1 LYS 175 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1qh1A1 LYS 175 HG3 -0.01 0.14 -0.26 -0.04 1.46 1.30 1qh1A1 LYS 175 HD2 -0.05 -0.11 -0.18 -0.04 1.69 1.32 1qh1A1 LYS 175 HD3 -0.06 -0.14 -0.36 -0.04 1.68 1.08 1qh1A1 LYS 175 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 1qh1A1 LYS 175 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1qh1A1 PRO 176 HA 0.07 0.04 0.45 -0.51 4.44 4.50 1qh1A1 PRO 176 HB2 0.02 -0.12 0.08 -0.04 2.28 2.22 1qh1A1 PRO 176 HB3 0.09 0.10 0.10 -0.04 2.02 2.27 1qh1A1 PRO 176 HG2 0.03 -0.02 0.11 -0.04 2.03 2.11 1qh1A1 PRO 176 HG3 0.04 0.07 0.09 -0.04 2.03 2.20 1qh1A1 PRO 176 HD2 0.00 0.40 0.39 -0.04 3.68 4.43 1qh1A1 PRO 176 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 1qh1A1 VAL 177 H 0.04 0.26 0.19 -0.55 8.24 8.19 1qh1A1 VAL 177 HA -0.13 0.17 0.78 -0.75 4.13 4.20 1qh1A1 VAL 177 HB -0.05 0.10 0.20 -0.04 2.12 2.33 1qh1A1 VAL 177 HG13 -0.16 -0.06 -0.17 -0.04 0.97 0.54 1qh1A1 VAL 177 HG23 -0.07 0.05 -0.27 -0.04 0.95 0.62 1qh1A1 ILE 178 H -0.25 0.67 0.20 -0.55 8.25 8.32 1qh1A1 ILE 178 HA -0.85 0.24 0.89 -0.75 4.18 3.70 1qh1A1 ILE 178 HB -0.31 -0.06 0.16 -0.04 1.89 1.64 1qh1A1 ILE 178 HG12 0.06 0.11 -0.18 -0.04 1.49 1.44 1qh1A1 ILE 178 HG13 -0.07 -0.07 -0.42 -0.04 1.21 0.60 1qh1A1 ILE 178 HG23 -0.40 -0.02 -0.16 -0.04 0.93 0.31 1qh1A1 ILE 178 HD13 0.05 0.01 -0.17 -0.04 0.88 0.72 1qh1A1 PRO 179 HA -0.36 0.06 0.82 -0.51 4.44 4.44 1qh1A1 PRO 179 HB2 -0.25 -0.11 -0.13 -0.04 2.28 1.74 1qh1A1 PRO 179 HB3 -0.32 0.09 -0.14 -0.04 2.02 1.61 1qh1A1 PRO 179 HG2 -0.72 0.01 0.12 -0.04 2.03 1.40 1qh1A1 PRO 179 HG3 -0.59 0.05 0.07 -0.04 2.03 1.51 1qh1A1 PRO 179 HD2 -2.75 0.14 0.24 -0.04 3.68 1.27 1qh1A1 PRO 179 HD3 -1.46 0.34 0.23 -0.04 3.65 2.72 1qh1A1 VAL 180 H -0.23 0.58 0.33 -0.55 8.24 8.37 1qh1A1 VAL 180 HA -0.17 0.22 0.83 -0.75 4.13 4.26 1qh1A1 VAL 180 HB -0.20 -0.05 0.21 -0.04 2.12 2.04 1qh1A1 VAL 180 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 1qh1A1 VAL 180 HG23 -0.55 0.05 -0.23 -0.04 0.95 0.18 1qh1A1 ARG 181 H -0.07 0.30 -0.00 -0.55 8.46 8.14 1qh1A1 ARG 181 HA -0.05 0.04 0.73 -0.75 4.34 4.30 1qh1A1 ARG 181 HB2 -0.03 0.08 0.18 -0.04 1.90 2.09 1qh1A1 ARG 181 HB3 -0.03 0.00 0.14 -0.04 1.80 1.87 1qh1A1 ARG 181 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1qh1A1 ARG 181 HG3 -0.04 -0.04 -0.14 -0.04 1.67 1.40 1qh1A1 ARG 181 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 1qh1A1 ARG 181 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 1qh1A1 CYS 182 H -0.05 0.34 -0.07 -0.55 8.50 8.17 1qh1A1 CYS 182 HA -0.09 0.22 0.56 -0.75 4.58 4.51 1qh1A1 CYS 182 HB2 -0.03 0.01 -0.08 -0.04 2.97 2.83 1qh1A1 CYS 182 HB3 -0.03 0.03 -0.13 -0.04 2.97 2.80 1qh1A1 GLU 183 H -0.18 0.12 -0.44 -0.55 8.60 7.56 1qh1A1 GLU 183 HA -0.13 0.10 -0.12 -0.75 4.29 3.38 1qh1A1 GLU 183 HB2 -0.77 0.06 0.03 -0.04 2.09 1.37 1qh1A1 GLU 183 HB3 -0.51 -0.07 -0.08 -0.04 1.99 1.29 1qh1A1 GLU 183 HG2 0.11 0.08 -0.07 -0.04 2.34 2.42 1qh1A1 GLU 183 HG3 -0.05 0.11 -0.39 -0.04 2.34 1.97 1qh1A1 GLY 184 H -0.09 0.03 0.18 -0.55 8.43 8.00 1qh1A1 GLY 184 HA2 -0.07 -0.14 0.46 -0.51 4.01 3.76 1qh1A1 GLY 184 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 1qh1A1 PHE 185 H -0.18 -0.01 -0.23 -0.55 8.34 7.36 1qh1A1 PHE 185 HA -0.00 0.18 0.74 -0.75 4.62 4.78 1qh1A1 PHE 185 HB2 -0.00 0.09 0.12 -0.04 3.15 3.32 1qh1A1 PHE 185 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.06 1qh1A1 PHE 185 HD2 -0.01 -0.03 -0.12 -0.04 7.28 7.08 1qh1A1 PHE 185 HE2 -0.01 0.12 0.00 -0.04 7.38 7.45 1qh1A1 PHE 185 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 1qh1A1 ARG 186 H -0.49 0.34 -0.19 -0.55 8.46 7.57 1qh1A1 ARG 186 HA -0.03 0.09 0.27 -0.75 4.34 3.92 1qh1A1 ARG 186 HB2 -0.24 0.08 0.05 -0.04 1.90 1.75 1qh1A1 ARG 186 HB3 -0.13 -0.02 -0.02 -0.04 1.80 1.58 1qh1A1 ARG 186 HG2 -0.17 0.05 -0.02 -0.04 1.67 1.48 1qh1A1 ARG 186 HG3 -0.87 -0.13 -0.01 -0.04 1.67 0.61 1qh1A1 ARG 186 HD2 -0.22 0.03 -0.01 -0.04 3.22 2.98 1qh1A1 ARG 186 HD3 -0.12 0.03 0.02 -0.04 3.22 3.10 1qh1A1 GLY 187 H -0.01 0.13 0.17 -0.55 8.43 8.18 1qh1A1 GLY 187 HA2 -0.01 0.07 0.32 -0.51 4.01 3.89 1qh1A1 GLY 187 HA3 -0.03 -0.13 0.53 -0.51 4.01 3.87 1qh1A1 VAL 188 H -0.00 -0.10 0.20 -0.55 8.24 7.78 1qh1A1 VAL 188 HA 0.03 0.33 1.04 -0.75 4.13 4.77 1qh1A1 VAL 188 HB 0.06 0.05 -0.00 -0.04 2.12 2.18 1qh1A1 VAL 188 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.62 1qh1A1 VAL 188 HG23 0.05 -0.03 -0.29 -0.04 0.95 0.63 1qh1A1 SER 189 H -0.03 0.11 0.20 -0.55 8.46 8.20 1qh1A1 SER 189 HA 0.01 0.47 0.50 -0.75 4.49 4.71 1qh1A1 SER 189 HB2 0.08 -0.16 0.15 -0.04 3.95 3.98 1qh1A1 SER 189 HB3 0.11 0.36 -0.12 -0.04 3.93 4.25 1qh1A1 GLN 190 H -0.27 0.17 -0.03 -0.55 8.47 7.79 1qh1A1 GLN 190 HA -0.28 0.23 0.24 -0.75 4.36 3.80 1qh1A1 GLN 190 HB2 -1.30 -0.01 -0.06 -0.04 2.15 0.74 1qh1A1 GLN 190 HB3 -0.57 0.03 -0.11 -0.04 2.02 1.33 1qh1A1 GLN 190 HG2 -0.13 0.07 -0.10 -0.04 2.40 2.20 1qh1A1 GLN 190 HG3 -0.14 0.02 -0.08 -0.04 2.39 2.14 1qh1A1 GLN 190 HE21 0.29 0.08 -0.01 -0.04 6.97 7.29 1qh1A1 GLN 190 HE22 0.15 0.07 -0.04 -0.04 7.69 7.83 1qh1A1 SER 191 H -0.49 0.11 -0.33 -0.55 8.46 7.20 1qh1A1 SER 191 HA -0.74 0.05 0.26 -0.75 4.49 3.31 1qh1A1 SER 191 HB2 0.12 0.11 0.06 -0.04 3.95 4.20 1qh1A1 SER 191 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 1qh1A1 LEU 192 H -0.10 0.13 -0.17 -0.55 8.37 7.68 1qh1A1 LEU 192 HA -0.00 0.08 0.31 -0.75 4.35 3.98 1qh1A1 LEU 192 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.66 1qh1A1 LEU 192 HB3 -0.07 0.10 0.01 -0.04 1.64 1.63 1qh1A1 LEU 192 HG -0.09 -0.05 0.06 -0.04 1.64 1.53 1qh1A1 LEU 192 HD13 -0.04 0.02 0.03 -0.04 0.93 0.91 1qh1A1 LEU 192 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 1qh1A1 GLY 193 H -0.19 0.19 -0.32 -0.55 8.43 7.56 1qh1A1 GLY 193 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1qh1A1 GLY 193 HA3 -0.12 0.06 0.32 -0.51 4.01 3.76 1qh1A1 HIS 194 H -0.31 0.30 -0.13 -0.55 8.41 7.73 1qh1A1 HIS 194 HA -0.07 0.09 0.56 -0.75 4.63 4.46 1qh1A1 HIS 194 HB2 0.06 0.09 0.14 -0.04 3.26 3.51 1qh1A1 HIS 194 HB3 0.08 0.19 0.13 -0.04 3.20 3.55 1qh1A1 HIS 194 HD2 -0.15 0.23 0.05 -0.04 6.97 7.06 1qh1A1 HIS 194 HE1 0.06 -0.13 -0.16 -0.04 7.75 7.48 1qh1A1 HIS 195 H 0.01 0.34 -0.12 -0.55 8.41 8.10 1qh1A1 HIS 195 HA -0.80 0.02 0.34 -0.75 4.63 3.43 1qh1A1 HIS 195 HB2 -0.41 0.01 0.09 -0.04 3.26 2.92 1qh1A1 HIS 195 HB3 -0.24 0.02 0.15 -0.04 3.20 3.08 1qh1A1 HIS 195 HD2 -0.52 -0.08 0.07 -0.04 6.97 6.39 1qh1A1 HIS 195 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 1qh1A1 ILE 196 H -0.06 0.70 0.06 -0.55 8.25 8.40 1qh1A1 ILE 196 HA -0.08 0.01 0.45 -0.75 4.18 3.80 1qh1A1 ILE 196 HB -0.04 0.05 0.08 -0.04 1.89 1.94 1qh1A1 ILE 196 HG12 -0.09 -0.01 0.02 -0.04 1.49 1.37 1qh1A1 ILE 196 HG13 -0.11 0.03 0.08 -0.04 1.21 1.17 1qh1A1 ILE 196 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1qh1A1 ILE 196 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 1qh1A1 ALA 197 H 0.02 0.61 -0.25 -0.55 8.40 8.22 1qh1A1 ALA 197 HA 0.25 -0.04 0.47 -0.75 4.34 4.27 1qh1A1 ALA 197 HB3 -0.17 0.01 0.13 -0.04 1.41 1.34 1qh1A1 ASN 198 H 0.01 0.64 -0.04 -0.55 8.53 8.59 1qh1A1 ASN 198 HA 0.08 0.01 0.54 -0.75 4.76 4.63 1qh1A1 ASN 198 HB2 -0.00 0.11 0.18 -0.04 2.88 3.12 1qh1A1 ASN 198 HB3 0.09 -0.06 -0.05 -0.04 2.79 2.73 1qh1A1 ASN 198 HD21 0.10 0.13 0.14 -0.04 7.03 7.35 1qh1A1 ASN 198 HD22 0.05 0.16 0.14 -0.04 7.74 8.05 1qh1A1 ASP 199 H 0.03 0.59 -0.07 -0.55 8.40 8.40 1qh1A1 ASP 199 HA 0.01 0.04 0.38 -0.75 4.63 4.30 1qh1A1 ASP 199 HB2 -0.01 0.09 0.19 -0.04 2.71 2.95 1qh1A1 ASP 199 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 1qh1A1 VAL 200 H 0.12 0.52 -0.11 -0.55 8.24 8.22 1qh1A1 VAL 200 HA 0.35 0.02 0.49 -0.75 4.13 4.23 1qh1A1 VAL 200 HB 0.29 0.10 0.16 -0.04 2.12 2.64 1qh1A1 VAL 200 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1qh1A1 VAL 200 HG23 0.04 0.01 0.08 -0.04 0.95 1.04 1qh1A1 VAL 201 H 0.17 0.61 -0.09 -0.55 8.24 8.38 1qh1A1 VAL 201 HA 0.19 -0.01 0.44 -0.75 4.13 4.00 1qh1A1 VAL 201 HB 0.15 0.10 0.17 -0.04 2.12 2.50 1qh1A1 VAL 201 HG13 0.17 -0.01 -0.13 -0.04 0.97 0.95 1qh1A1 VAL 201 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.88 1qh1A1 ARG 202 H 0.09 0.60 -0.17 -0.55 8.46 8.43 1qh1A1 ARG 202 HA 0.03 -0.00 0.39 -0.75 4.34 4.00 1qh1A1 ARG 202 HB2 -0.16 -0.04 0.08 -0.04 1.90 1.74 1qh1A1 ARG 202 HB3 -0.06 0.21 0.19 -0.04 1.80 2.10 1qh1A1 ARG 202 HG2 -0.23 0.04 -0.23 -0.04 1.67 1.20 1qh1A1 ARG 202 HG3 -1.07 -0.01 -0.00 -0.04 1.67 0.54 1qh1A1 ARG 202 HD2 -0.40 0.01 -0.04 -0.04 3.22 2.75 1qh1A1 ARG 202 HD3 -0.34 -0.07 -0.03 -0.04 3.22 2.73 1qh1A1 ASP 203 H 0.12 0.35 -0.21 -0.55 8.40 8.11 1qh1A1 ASP 203 HA -0.08 0.13 0.55 -0.75 4.63 4.48 1qh1A1 ASP 203 HB2 0.12 0.01 0.15 -0.04 2.71 2.95 1qh1A1 ASP 203 HB3 -0.30 -0.03 0.03 -0.04 2.70 2.36 1qh1A1 TRP 204 H 0.34 0.60 0.07 -0.55 7.97 8.43 1qh1A1 TRP 204 HA 0.01 0.23 0.85 -0.75 4.62 4.96 1qh1A1 TRP 204 HB2 0.02 0.04 0.01 -0.04 3.23 3.27 1qh1A1 TRP 204 HB3 -0.01 -0.03 0.04 -0.04 3.23 3.20 1qh1A1 TRP 204 HD1 0.01 0.04 0.13 -0.04 7.22 7.36 1qh1A1 TRP 204 HE1 -0.01 -0.07 0.01 -0.04 10.20 10.09 1qh1A1 TRP 204 HE3 -0.02 0.03 0.04 -0.04 7.59 7.60 1qh1A1 TRP 204 HZ2 -0.02 -0.10 0.03 -0.04 7.44 7.31 1qh1A1 TRP 204 HZ3 -0.03 0.06 0.01 -0.04 7.13 7.13 1qh1A1 TRP 204 HH2 -0.02 -0.04 0.04 -0.04 7.19 7.12 1qh1A1 ILE 205 H 0.18 0.37 0.04 -0.55 8.25 8.29 1qh1A1 ILE 205 HA 0.10 0.27 1.04 -0.75 4.18 4.83 1qh1A1 ILE 205 HB 0.08 0.00 0.13 -0.04 1.89 2.06 1qh1A1 ILE 205 HG12 0.08 0.07 -0.06 -0.04 1.49 1.53 1qh1A1 ILE 205 HG13 0.17 -0.06 -0.40 -0.04 1.21 0.88 1qh1A1 ILE 205 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.64 1qh1A1 ILE 205 HD13 0.09 -0.03 -0.09 -0.04 0.88 0.80 1qh1A1 LEU 206 H 0.11 0.53 0.14 -0.55 8.37 8.60 1qh1A1 LEU 206 HA 0.08 0.08 0.11 -0.75 4.35 3.87 1qh1A1 LEU 206 HB2 0.18 -0.01 0.05 -0.04 1.64 1.82 1qh1A1 LEU 206 HB3 0.17 0.11 0.04 -0.04 1.64 1.92 1qh1A1 LEU 206 HG 0.07 0.06 -0.00 -0.04 1.64 1.73 1qh1A1 LEU 206 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 1qh1A1 LEU 206 HD23 0.30 -0.02 -0.06 -0.04 0.89 1.06 1qh1A1 ASN 207 H 0.05 0.12 -0.37 -0.55 8.53 7.78 1qh1A1 ASN 207 HA 0.04 0.17 0.69 -0.75 4.76 4.91 1qh1A1 ASN 207 HB2 0.00 0.06 -0.04 -0.04 2.88 2.86 1qh1A1 ASN 207 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 1qh1A1 ASN 207 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 1qh1A1 ASN 207 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 1qh1A1 ASN 208 H 0.02 0.51 -0.31 -0.55 8.53 8.21 1qh1A1 ASN 208 HA 0.02 0.05 0.15 -0.75 4.76 4.23 1qh1A1 ASN 208 HB2 0.03 0.06 0.09 -0.04 2.88 3.02 1qh1A1 ASN 208 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 1qh1A1 ASN 208 HD21 0.09 0.20 0.16 -0.04 7.03 7.45 1qh1A1 ASN 208 HD22 0.05 -0.08 0.08 -0.04 7.74 7.74 1qh1A1 ARG 209 H 0.00 0.17 -0.25 -0.55 8.46 7.83 1qh1A1 ARG 209 HA 0.09 0.23 0.84 -0.75 4.34 4.74 1qh1A1 ARG 209 HB2 0.10 0.15 0.00 -0.04 1.90 2.11 1qh1A1 ARG 209 HB3 0.25 -0.02 0.11 -0.04 1.80 2.11 1qh1A1 ARG 209 HG2 0.10 0.06 -0.10 -0.04 1.67 1.68 1qh1A1 ARG 209 HG3 0.07 -0.10 -0.27 -0.04 1.67 1.33 1qh1A1 ARG 209 HD2 0.15 0.03 -0.24 -0.04 3.22 3.13 1qh1A1 ARG 209 HD3 0.19 0.01 -0.07 -0.04 3.22 3.31 1qh1A1 GLU 210 H 0.03 0.38 -0.27 -0.55 8.60 8.19 1qh1A1 GLU 210 HA 0.03 0.02 0.33 -0.75 4.29 3.92 1qh1A1 GLU 210 HB2 0.03 0.04 0.16 -0.04 2.09 2.29 1qh1A1 GLU 210 HB3 0.04 0.01 0.10 -0.04 1.99 2.09 1qh1A1 GLU 210 HG2 0.06 -0.01 -0.02 -0.04 2.34 2.33 1qh1A1 GLU 210 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1qh1A1 GLY 211 H 0.14 0.15 0.18 -0.55 8.43 8.36 1qh1A1 GLY 211 HA2 0.10 -0.03 0.32 -0.51 4.01 3.89 1qh1A1 GLY 211 HA3 0.08 0.05 0.35 -0.51 4.01 3.97 1qh1A1 GLN 212 H 0.24 0.38 -0.22 -0.55 8.47 8.33 1qh1A1 GLN 212 HA 0.08 0.11 0.66 -0.75 4.36 4.46 1qh1A1 PRO 213 HA -0.03 0.07 0.51 -0.51 4.44 4.48 1qh1A1 PRO 213 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 1qh1A1 PRO 213 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 1qh1A1 PRO 213 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1qh1A1 PRO 213 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1qh1A1 PRO 213 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1qh1A1 PRO 213 HD3 0.04 0.18 0.25 -0.04 3.65 4.08 1qh1A1 PHE 214 H -0.11 0.25 0.12 -0.55 8.34 8.05 1qh1A1 PHE 214 HA -0.24 0.03 0.49 -0.75 4.62 4.14 1qh1A1 PHE 214 HB2 -1.05 0.17 -0.14 -0.04 3.15 2.09 1qh1A1 PHE 214 HB3 -1.22 0.01 -0.03 -0.04 3.06 1.78 1qh1A1 PHE 214 HD2 -0.17 0.00 -0.16 -0.04 7.28 6.91 1qh1A1 PHE 214 HE2 0.05 -0.07 -0.07 -0.04 7.38 7.25 1qh1A1 PHE 214 HZ 0.08 -0.08 -0.04 -0.04 7.32 7.24 1qh1A1 GLU 215 H -0.64 0.13 0.09 -0.55 8.60 7.63 1qh1A1 GLU 215 HA -0.19 0.06 0.58 -0.75 4.29 3.98 1qh1A1 THR 216 H -0.07 0.14 0.24 -0.55 8.28 8.04 1qh1A1 THR 216 HA 0.06 0.16 0.73 -0.75 4.39 4.58 1qh1A1 THR 216 HB 0.10 0.08 0.04 -0.04 4.32 4.50 1qh1A1 THR 216 HG23 0.20 0.07 -0.03 -0.04 1.22 1.42 1qh1A1 THR 217 H 0.06 0.19 0.21 -0.55 8.28 8.19 1qh1A1 THR 217 HA -0.04 0.27 0.96 -0.75 4.39 4.82 1qh1A1 THR 217 HB -0.04 0.05 0.13 -0.04 4.32 4.43 1qh1A1 THR 217 HG23 0.01 0.03 -0.15 -0.04 1.22 1.06 1qh1A1 PRO 218 HA -0.09 0.17 0.32 -0.51 4.44 4.33 1qh1A1 PRO 218 HB2 -1.10 0.00 0.01 -0.04 2.28 1.16 1qh1A1 PRO 218 HB3 -0.25 0.06 0.13 -0.04 2.02 1.91 1qh1A1 PRO 218 HG2 -0.31 0.02 0.09 -0.04 2.03 1.78 1qh1A1 PRO 218 HG3 -0.16 0.07 0.07 -0.04 2.03 1.97 1qh1A1 PRO 218 HD2 -0.28 0.10 0.20 -0.04 3.68 3.66 1qh1A1 PRO 218 HD3 -0.12 0.17 0.25 -0.04 3.65 3.91 1qh1A1 TYR 219 H -0.12 0.02 -0.44 -0.55 8.29 7.21 1qh1A1 TYR 219 HA -0.20 0.25 0.76 -0.75 4.56 4.62 1qh1A1 TYR 219 HB2 -0.11 0.00 0.11 -0.04 3.06 3.02 1qh1A1 TYR 219 HB3 -0.37 -0.01 0.16 -0.04 2.98 2.72 1qh1A1 TYR 219 HD2 -0.25 0.08 -0.04 -0.04 7.15 6.89 1qh1A1 TYR 219 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 1qh1A1 ASP 220 H 0.13 0.35 -0.11 -0.55 8.40 8.21 1qh1A1 ASP 220 HA 0.11 0.14 0.69 -0.75 4.63 4.82 1qh1A1 ASP 220 HB2 0.15 0.06 0.24 -0.04 2.71 3.11 1qh1A1 ASP 220 HB3 0.16 0.03 0.02 -0.04 2.70 2.86 1qh1A1 VAL 221 H 0.10 0.64 0.48 -0.55 8.24 8.91 1qh1A1 VAL 221 HA 0.11 0.27 1.13 -0.75 4.13 4.89 1qh1A1 VAL 221 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1qh1A1 VAL 221 HG13 0.22 0.03 -0.29 -0.04 0.97 0.89 1qh1A1 VAL 221 HG23 0.03 -0.03 -0.22 -0.04 0.95 0.68 1qh1A1 ALA 222 H 0.01 0.50 0.35 -0.55 8.40 8.71 1qh1A1 ALA 222 HA 0.06 0.12 0.72 -0.75 4.34 4.48 1qh1A1 ALA 222 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1qh1A1 ILE 223 H 0.06 0.60 0.25 -0.55 8.25 8.60 1qh1A1 ILE 223 HA -0.01 0.19 0.83 -0.75 4.18 4.44 1qh1A1 ILE 223 HB 0.05 -0.01 0.25 -0.04 1.89 2.14 1qh1A1 ILE 223 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.38 1qh1A1 ILE 223 HG13 0.00 0.04 -0.10 -0.04 1.21 1.12 1qh1A1 ILE 223 HG23 0.04 -0.04 -0.11 -0.04 0.93 0.77 1qh1A1 ILE 223 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 1qh1A1 ILE 224 H -0.01 0.99 0.26 -0.55 8.25 8.93 1qh1A1 ILE 224 HA -0.18 0.10 0.88 -0.75 4.18 4.23 1qh1A1 ILE 224 HB -0.14 0.01 -0.05 -0.04 1.89 1.67 1qh1A1 ILE 224 HG12 -0.25 0.05 -0.33 -0.04 1.49 0.92 1qh1A1 ILE 224 HG13 -0.39 0.04 -0.19 -0.04 1.21 0.63 1qh1A1 ILE 224 HG23 -0.35 -0.02 -0.17 -0.04 0.93 0.36 1qh1A1 ILE 224 HD13 -1.08 0.04 -0.20 -0.04 0.88 -0.41 1qh1A1 GLY 225 H -0.11 0.65 0.21 -0.55 8.43 8.64 1qh1A1 GLY 225 HA2 -0.31 0.04 0.30 -0.51 4.01 3.53 1qh1A1 GLY 225 HA3 -0.09 0.04 0.68 -0.51 4.01 4.13 1qh1A1 ASP 226 H -0.31 0.57 0.05 -0.55 8.40 8.16 1qh1A1 ASP 226 HA 0.01 0.11 0.74 -0.75 4.63 4.73 1qh1A1 ASP 226 HB2 -0.02 0.09 -0.10 -0.04 2.71 2.64 1qh1A1 ASP 226 HB3 -0.06 0.08 0.04 -0.04 2.70 2.72 1qh1A1 TYR 227 H 0.12 0.17 0.06 -0.55 8.29 8.08 1qh1A1 TYR 227 HA -0.04 0.13 0.63 -0.75 4.56 4.53 1qh1A1 TYR 227 HB2 -0.06 -0.05 0.07 -0.04 3.06 2.98 1qh1A1 TYR 227 HB3 -0.05 0.18 0.12 -0.04 2.98 3.19 1qh1A1 TYR 227 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.08 1qh1A1 TYR 227 HE2 -0.08 0.05 -0.08 -0.04 6.85 6.71 1qh1A1 ASN 228 H -0.09 0.01 -0.34 -0.55 8.53 7.56 1qh1A1 ASN 228 HA -0.23 -0.41 0.21 -0.75 4.76 3.57 1qh1A1 ASN 228 HB2 -0.27 0.06 -0.30 -0.04 2.88 2.32 1qh1A1 ASN 228 HB3 -0.24 0.30 0.10 -0.04 2.79 2.91 1qh1A1 ASN 228 HD21 -3.25 0.01 -0.13 -0.04 7.03 3.63 1qh1A1 ASN 228 HD22 -0.83 0.72 -0.05 -0.04 7.74 7.53 1qh1A1 ILE 229 H -0.14 -0.03 -0.13 -0.55 8.25 7.41 1qh1A1 ILE 229 HA -0.23 0.43 0.21 -0.75 4.18 3.85 1qh1A1 ILE 229 HB -0.31 -0.10 0.10 -0.04 1.89 1.53 1qh1A1 ILE 229 HG12 -0.11 -0.22 -0.07 -0.04 1.49 1.05 1qh1A1 ILE 229 HG13 -0.31 0.07 -0.03 -0.04 1.21 0.90 1qh1A1 ILE 229 HG23 -0.57 0.10 -0.07 -0.04 0.93 0.35 1qh1A1 ILE 229 HD13 -0.10 0.03 -0.30 -0.04 0.88 0.47 1qh1A1 GLY 230 H -0.67 0.52 0.40 -0.55 8.43 8.12 1qh1A1 GLY 230 HA2 -1.19 0.12 0.36 -0.51 4.01 2.79 1qh1A1 GLY 230 HA3 -0.18 0.15 0.47 -0.51 4.01 3.94 1qh1A1 GLY 231 H -0.36 0.46 -0.37 -0.55 8.43 7.61 1qh1A1 GLY 231 HA2 -0.47 -0.02 0.08 -0.51 4.01 3.09 1qh1A1 GLY 231 HA3 0.23 0.24 0.51 -0.51 4.01 4.47 1qh1A1 ASP 232 H -0.15 0.26 -0.50 -0.55 8.40 7.46 1qh1A1 ASP 232 HA -0.06 0.09 0.03 -0.75 4.63 3.94 1qh1A1 ASP 232 HB2 -0.27 -0.24 0.05 -0.04 2.71 2.21 1qh1A1 ASP 232 HB3 -0.86 0.00 -0.11 -0.04 2.70 1.69 1qh1A1 ALA 233 H -0.22 0.03 -0.20 -0.55 8.40 7.46 1qh1A1 ALA 233 HA 0.04 0.10 0.49 -0.75 4.34 4.21 1qh1A1 ALA 233 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1qh1A1 TRP 234 H -0.14 0.16 -0.19 -0.55 7.97 7.26 1qh1A1 TRP 234 HA 0.07 0.09 0.53 -0.75 4.62 4.55 1qh1A1 TRP 234 HB2 0.08 0.16 0.10 -0.04 3.23 3.53 1qh1A1 TRP 234 HB3 0.07 0.05 0.02 -0.04 3.23 3.33 1qh1A1 TRP 234 HD1 0.07 -0.00 -0.07 -0.04 7.22 7.18 1qh1A1 TRP 234 HE1 0.09 0.08 -0.03 -0.04 10.20 10.30 1qh1A1 TRP 234 HE3 0.13 0.06 0.00 -0.04 7.59 7.73 1qh1A1 TRP 234 HZ2 0.10 -0.08 -0.13 -0.04 7.44 7.29 1qh1A1 TRP 234 HZ3 0.20 0.06 -0.09 -0.04 7.13 7.26 1qh1A1 TRP 234 HH2 0.02 0.07 -0.29 -0.04 7.19 6.95 1qh1A1 ALA 235 H 0.20 0.40 -0.26 -0.55 8.40 8.19 1qh1A1 ALA 235 HA 0.15 0.08 0.35 -0.75 4.34 4.16 1qh1A1 ALA 235 HB3 0.11 0.00 -0.01 -0.04 1.41 1.47 1qh1A1 SER 236 H 0.17 0.17 -0.75 -0.55 8.46 7.50 1qh1A1 SER 236 HA 0.33 0.07 0.72 -0.75 4.49 4.85 1qh1A1 SER 236 HB2 0.13 0.08 0.16 -0.04 3.95 4.28 1qh1A1 SER 236 HB3 0.14 -0.02 -0.04 -0.04 3.93 3.98 1qh1A1 ARG 237 H 0.17 0.75 0.15 -0.55 8.46 8.98 1qh1A1 ARG 237 HA 0.10 0.00 0.37 -0.75 4.34 4.06 1qh1A1 ARG 237 HB2 0.18 0.04 0.11 -0.04 1.90 2.19 1qh1A1 ARG 237 HB3 0.22 0.06 0.16 -0.04 1.80 2.19 1qh1A1 ARG 237 HG2 0.12 -0.02 -0.15 -0.04 1.67 1.58 1qh1A1 ARG 237 HG3 0.12 -0.02 -0.01 -0.04 1.67 1.72 1qh1A1 ARG 237 HD2 0.26 -0.03 -0.06 -0.04 3.22 3.36 1qh1A1 ARG 237 HD3 0.18 0.01 -0.05 -0.04 3.22 3.31 1qh1A1 ILE 238 H 0.15 0.48 -0.21 -0.55 8.25 8.13 1qh1A1 ILE 238 HA 0.09 0.06 0.41 -0.75 4.18 3.99 1qh1A1 ILE 238 HB 0.12 0.08 0.09 -0.04 1.89 2.14 1qh1A1 ILE 238 HG12 0.13 -0.00 -0.11 -0.04 1.49 1.46 1qh1A1 ILE 238 HG13 0.09 0.01 0.06 -0.04 1.21 1.32 1qh1A1 ILE 238 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 1qh1A1 ILE 238 HD13 0.10 0.00 -0.02 -0.04 0.88 0.92 1qh1A1 LEU 239 H 0.08 0.24 -0.35 -0.55 8.37 7.80 1qh1A1 LEU 239 HA 0.06 0.07 0.38 -0.75 4.35 4.10 1qh1A1 LEU 239 HB2 0.03 0.10 0.09 -0.04 1.64 1.81 1qh1A1 LEU 239 HB3 -0.10 0.01 -0.02 -0.04 1.64 1.49 1qh1A1 LEU 239 HG -0.13 0.09 0.10 -0.04 1.64 1.66 1qh1A1 LEU 239 HD13 -0.83 -0.08 0.08 -0.04 0.93 0.06 1qh1A1 LEU 239 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.59 1qh1A1 LEU 240 H 0.12 0.34 -0.11 -0.55 8.37 8.18 1qh1A1 LEU 240 HA 0.03 0.06 0.43 -0.75 4.35 4.12 1qh1A1 LEU 240 HB2 0.04 0.08 0.05 -0.04 1.64 1.78 1qh1A1 LEU 240 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.49 1qh1A1 LEU 240 HG 0.10 0.08 -0.04 -0.04 1.64 1.74 1qh1A1 LEU 240 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.58 1qh1A1 LEU 240 HD23 -0.06 0.00 -0.11 -0.04 0.89 0.68 1qh1A1 GLU 241 H 0.06 0.58 -0.14 -0.55 8.60 8.56 1qh1A1 GLU 241 HA 0.01 0.31 0.53 -0.75 4.29 4.38 1qh1A1 GLU 241 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 1qh1A1 GLU 241 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1qh1A1 GLU 241 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.27 1qh1A1 GLU 241 HG3 0.07 0.07 -0.01 -0.04 2.34 2.42 1qh1A1 GLU 242 H 0.05 0.38 -0.21 -0.55 8.60 8.28 1qh1A1 GLU 242 HA 0.03 0.02 0.14 -0.75 4.29 3.73 1qh1A1 GLU 242 HB2 0.10 0.05 0.18 -0.04 2.09 2.38 1qh1A1 GLU 242 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1qh1A1 GLU 242 HG2 0.07 -0.02 0.02 -0.04 2.34 2.36 1qh1A1 GLU 242 HG3 0.09 0.08 0.04 -0.04 2.34 2.51 1qh1A1 MET 243 H 0.01 0.31 -0.41 -0.55 8.47 7.83 1qh1A1 MET 243 HA -0.02 0.07 0.53 -0.75 4.52 4.34 1qh1A1 MET 243 HB2 0.01 0.06 0.09 -0.04 2.15 2.26 1qh1A1 MET 243 HB3 -0.05 0.05 0.06 -0.04 2.03 2.06 1qh1A1 MET 243 HG2 -0.07 -0.00 0.08 -0.04 2.63 2.60 1qh1A1 MET 243 HG3 -0.02 -0.03 -0.26 -0.04 2.56 2.21 1qh1A1 MET 243 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 1qh1A1 GLY 244 H -0.05 0.46 -0.45 -0.55 8.43 7.84 1qh1A1 GLY 244 HA2 -0.09 0.03 0.24 -0.51 4.01 3.68 1qh1A1 GLY 244 HA3 -0.21 0.02 0.57 -0.51 4.01 3.89 1qh1A1 LEU 245 H -0.10 0.40 -0.03 -0.55 8.37 8.09 1qh1A1 LEU 245 HA -0.12 0.18 0.79 -0.75 4.35 4.44 1qh1A1 LEU 245 HB2 -0.06 -0.10 -0.20 -0.04 1.64 1.24 1qh1A1 LEU 245 HB3 -0.08 0.07 -0.03 -0.04 1.64 1.55 1qh1A1 LEU 245 HG -0.18 0.02 -0.15 -0.04 1.64 1.29 1qh1A1 LEU 245 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1qh1A1 LEU 245 HD23 -0.69 0.02 -0.18 -0.04 0.89 0.00 1qh1A1 ARG 246 H 0.04 0.57 0.13 -0.55 8.46 8.64 1qh1A1 ARG 246 HA 0.05 0.17 0.86 -0.75 4.34 4.66 1qh1A1 ARG 246 HB2 0.06 0.04 -0.07 -0.04 1.90 1.88 1qh1A1 ARG 246 HB3 0.08 -0.07 0.04 -0.04 1.80 1.81 1qh1A1 ARG 246 HG2 0.10 -0.02 -0.41 -0.04 1.67 1.29 1qh1A1 ARG 246 HG3 0.06 0.01 -0.06 -0.04 1.67 1.64 1qh1A1 ARG 246 HD2 0.07 0.03 -0.09 -0.04 3.22 3.18 1qh1A1 ARG 246 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 1qh1A1 VAL 247 H 0.07 0.18 -0.02 -0.55 8.24 7.92 1qh1A1 VAL 247 HA 0.07 0.17 0.72 -0.75 4.13 4.34 1qh1A1 VAL 247 HB 0.09 0.00 0.09 -0.04 2.12 2.26 1qh1A1 VAL 247 HG13 0.09 -0.04 -0.19 -0.04 0.97 0.79 1qh1A1 VAL 247 HG23 0.05 0.00 -0.15 -0.04 0.95 0.81 1qh1A1 VAL 248 H 0.11 0.66 0.34 -0.55 8.24 8.80 1qh1A1 VAL 248 HA 0.16 0.05 0.36 -0.75 4.13 3.94 1qh1A1 VAL 248 HB 0.14 0.06 0.05 -0.04 2.12 2.33 1qh1A1 VAL 248 HG13 0.19 0.02 -0.14 -0.04 0.97 0.99 1qh1A1 VAL 248 HG23 0.22 0.02 -0.04 -0.04 0.95 1.11 1qh1A1 ALA 249 H 0.13 0.20 0.03 -0.55 8.40 8.22 1qh1A1 ALA 249 HA 0.17 0.13 0.80 -0.75 4.34 4.68 1qh1A1 ALA 249 HB3 0.32 0.04 -0.21 -0.04 1.41 1.53 1qh1A1 GLN 250 H 0.17 0.22 0.07 -0.55 8.47 8.38 1qh1A1 GLN 250 HA 0.17 0.17 1.05 -0.75 4.36 4.99 1qh1A1 GLN 250 HB2 0.09 0.08 0.02 -0.04 2.15 2.30 1qh1A1 GLN 250 HB3 0.05 -0.05 -0.08 -0.04 2.02 1.90 1qh1A1 GLN 250 HG2 0.11 -0.04 -0.07 -0.04 2.40 2.35 1qh1A1 GLN 250 HG3 0.14 0.03 -0.20 -0.04 2.39 2.31 1qh1A1 GLN 250 HE21 0.04 -0.15 -0.17 -0.04 6.97 6.65 1qh1A1 GLN 250 HE22 0.01 0.51 -0.05 -0.04 7.69 8.12 1qh1A1 TRP 251 H 0.28 0.69 0.23 -0.55 7.97 8.62 1qh1A1 TRP 251 HA -0.08 0.20 0.79 -0.75 4.62 4.78 1qh1A1 TRP 251 HB2 -0.12 -0.13 0.33 -0.04 3.23 3.26 1qh1A1 TRP 251 HB3 -0.13 -0.00 -0.01 -0.04 3.23 3.05 1qh1A1 TRP 251 HD1 -0.03 -0.13 -0.46 -0.04 7.22 6.55 1qh1A1 TRP 251 HE1 -0.03 0.13 -0.17 -0.04 10.20 10.08 1qh1A1 TRP 251 HE3 -0.09 -0.09 -0.06 -0.04 7.59 7.31 1qh1A1 TRP 251 HZ2 -0.05 0.22 0.01 -0.04 7.44 7.58 1qh1A1 TRP 251 HZ3 -0.05 -0.04 -0.05 -0.04 7.13 6.94 1qh1A1 TRP 251 HH2 -0.02 0.05 -0.08 -0.04 7.19 7.10 1qh1A1 SER 252 H -0.38 0.04 0.01 -0.55 8.46 7.58 1qh1A1 SER 252 HA -0.06 0.23 0.44 -0.75 4.49 4.35 1qh1A1 SER 252 HB2 -0.05 0.00 0.09 -0.04 3.95 3.96 1qh1A1 SER 252 HB3 -0.10 -0.01 0.10 -0.04 3.93 3.88 1qh1A1 GLY 253 H -0.13 0.33 -0.07 -0.55 8.43 8.02 1qh1A1 GLY 253 HA2 0.01 0.18 0.30 -0.51 4.01 3.99 1qh1A1 GLY 253 HA3 -0.09 -0.21 -0.07 -0.51 4.01 3.13 1qh1A1 ASP 254 H 0.04 0.33 0.21 -0.55 8.40 8.43 1qh1A1 ASP 254 HA 0.20 0.01 0.48 -0.75 4.63 4.56 1qh1A1 ASP 254 HB2 -0.10 0.03 -0.01 -0.04 2.71 2.59 1qh1A1 ASP 254 HB3 0.15 0.07 0.13 -0.04 2.70 3.01 1qh1A1 GLY 255 H 0.03 0.52 -0.28 -0.55 8.43 8.16 1qh1A1 GLY 255 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1qh1A1 GLY 255 HA3 -0.03 0.06 0.22 -0.51 4.01 3.75 1qh1A1 THR 256 H -0.03 0.21 0.24 -0.55 8.28 8.15 1qh1A1 THR 256 HA 0.01 0.10 1.03 -0.75 4.39 4.77 1qh1A1 THR 256 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 1qh1A1 THR 256 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 1qh1A1 LEU 257 H 0.00 0.20 0.11 -0.55 8.37 8.13 1qh1A1 LEU 257 HA -0.07 0.07 0.32 -0.75 4.35 3.91 1qh1A1 LEU 257 HB2 -0.00 -0.00 -0.00 -0.04 1.64 1.60 1qh1A1 LEU 257 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 1qh1A1 LEU 257 HG 0.01 0.03 -0.24 -0.04 1.64 1.41 1qh1A1 LEU 257 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.88 1qh1A1 LEU 257 HD23 0.01 0.02 -0.11 -0.04 0.89 0.78 1qh1A1 VAL 258 H 0.02 0.07 -0.10 -0.55 8.24 7.67 1qh1A1 VAL 258 HA 0.04 0.15 0.30 -0.75 4.13 3.87 1qh1A1 VAL 258 HB 0.06 -0.11 0.08 -0.04 2.12 2.10 1qh1A1 VAL 258 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 1qh1A1 VAL 258 HG23 0.05 0.02 0.07 -0.04 0.95 1.04 1qh1A1 GLU 259 H 0.02 -0.01 -0.23 -0.55 8.60 7.84 1qh1A1 GLU 259 HA 0.09 0.18 0.39 -0.75 4.29 4.20 1qh1A1 GLU 259 HB2 0.00 -0.08 0.18 -0.04 2.09 2.16 1qh1A1 GLU 259 HB3 0.10 -0.11 0.08 -0.04 1.99 2.03 1qh1A1 GLU 259 HG2 0.12 0.38 0.20 -0.04 2.34 2.99 1qh1A1 GLU 259 HG3 0.08 -0.07 0.09 -0.04 2.34 2.40 1qh1A1 MET 260 H -0.14 0.36 -0.22 -0.55 8.47 7.92 1qh1A1 MET 260 HA -0.01 -0.03 0.39 -0.75 4.52 4.12 1qh1A1 MET 260 HB2 -0.27 0.15 0.12 -0.04 2.15 2.11 1qh1A1 MET 260 HB3 -0.54 -0.04 -0.05 -0.04 2.03 1.36 1qh1A1 MET 260 HG2 -2.12 -0.08 -0.05 -0.04 2.63 0.35 1qh1A1 MET 260 HG3 -0.60 0.04 0.02 -0.04 2.56 1.98 1qh1A1 MET 260 HE3 -0.89 -0.01 -0.07 -0.04 2.10 1.09 1qh1A1 GLU 261 H -0.02 0.53 -0.09 -0.55 8.60 8.47 1qh1A1 GLU 261 HA -0.00 0.06 0.39 -0.75 4.29 3.98 1qh1A1 GLU 261 HB2 0.04 0.08 0.08 -0.04 2.09 2.24 1qh1A1 GLU 261 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 1qh1A1 GLU 261 HG2 0.02 0.13 0.03 -0.04 2.34 2.47 1qh1A1 GLU 261 HG3 -0.00 0.06 0.03 -0.04 2.34 2.39 1qh1A1 ASN 262 H 0.03 0.34 -0.42 -0.55 8.53 7.94 1qh1A1 ASN 262 HA -0.05 0.17 0.62 -0.75 4.76 4.74 1qh1A1 ASN 262 HB2 0.05 0.07 0.07 -0.04 2.88 3.03 1qh1A1 ASN 262 HB3 -0.27 -0.07 0.08 -0.04 2.79 2.49 1qh1A1 ASN 262 HD21 0.28 -0.05 -0.06 -0.04 7.03 7.16 1qh1A1 ASN 262 HD22 0.23 -0.02 -0.06 -0.04 7.74 7.84 1qh1A1 THR 263 H 0.06 0.45 -0.38 -0.55 8.28 7.86 1qh1A1 THR 263 HA 0.04 -0.05 0.02 -0.75 4.39 3.64 1qh1A1 THR 263 HB 0.34 0.13 0.10 -0.04 4.32 4.85 1qh1A1 THR 263 HG23 -0.21 -0.05 -0.12 -0.04 1.22 0.80 1qh1A1 PRO 264 HA -0.43 0.01 0.28 -0.51 4.44 3.80 1qh1A1 PRO 264 HB2 -0.79 0.07 -0.07 -0.04 2.28 1.45 1qh1A1 PRO 264 HB3 -1.18 -0.02 0.08 -0.04 2.02 0.86 1qh1A1 PRO 264 HG2 -0.32 0.28 0.08 -0.04 2.03 2.03 1qh1A1 PRO 264 HG3 -0.38 -0.11 0.01 -0.04 2.03 1.50 1qh1A1 PRO 264 HD2 -0.42 0.34 -0.28 -0.04 3.68 3.28 1qh1A1 PRO 264 HD3 -0.08 0.09 0.04 -0.04 3.65 3.66 1qh1A1 PHE 265 H -0.29 0.43 -0.62 -0.55 8.34 7.31 1qh1A1 PHE 265 HA -0.06 0.18 0.80 -0.75 4.62 4.78 1qh1A1 PHE 265 HB2 -0.55 0.08 -0.04 -0.04 3.15 2.59 1qh1A1 PHE 265 HB3 -0.03 -0.08 0.05 -0.04 3.06 2.96 1qh1A1 PHE 265 HD2 -0.50 0.02 -0.03 -0.04 7.28 6.73 1qh1A1 PHE 265 HE2 -0.08 -0.05 -0.07 -0.04 7.38 7.14 1qh1A1 PHE 265 HZ 0.00 0.15 -0.07 -0.04 7.32 7.37 1qh1A1 VAL 266 H -0.01 0.47 -0.14 -0.55 8.24 8.01 1qh1A1 VAL 266 HA 0.13 0.04 0.57 -0.75 4.13 4.12 1qh1A1 VAL 266 HB 0.08 -0.05 -0.19 -0.04 2.12 1.92 1qh1A1 VAL 266 HG13 0.07 -0.00 -0.19 -0.04 0.97 0.81 1qh1A1 VAL 266 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.66 1qh1A1 LYS 267 H 0.12 0.48 0.23 -0.55 8.42 8.69 1qh1A1 LYS 267 HA 0.06 0.21 0.55 -0.75 4.32 4.39 1qh1A1 LYS 267 HB2 0.25 0.08 0.11 -0.04 1.87 2.26 1qh1A1 LYS 267 HB3 0.09 -0.01 0.11 -0.04 1.79 1.94 1qh1A1 LYS 267 HG2 0.12 -0.07 0.07 -0.04 1.46 1.55 1qh1A1 LYS 267 HG3 0.14 0.04 0.01 -0.04 1.46 1.62 1qh1A1 LYS 267 HD2 0.05 0.01 0.05 -0.04 1.69 1.75 1qh1A1 LYS 267 HD3 0.08 0.10 -0.15 -0.04 1.68 1.66 1qh1A1 LYS 267 HE2 0.03 -0.07 0.00 -0.04 2.99 2.91 1qh1A1 LYS 267 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 1qh1A1 LEU 268 H 0.09 0.14 0.08 -0.55 8.37 8.13 1qh1A1 LEU 268 HA 0.02 0.30 0.74 -0.75 4.35 4.66 1qh1A1 LEU 268 HB2 -0.09 0.17 -0.30 -0.04 1.64 1.38 1qh1A1 LEU 268 HB3 0.17 -0.09 -0.07 -0.04 1.64 1.60 1qh1A1 LEU 268 HG 0.02 -0.09 -0.39 -0.04 1.64 1.15 1qh1A1 LEU 268 HD13 -0.06 0.05 -0.17 -0.04 0.93 0.72 1qh1A1 LEU 268 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1qh1A1 ASN 269 H 0.06 0.74 0.23 -0.55 8.53 9.01 1qh1A1 ASN 269 HA -0.04 0.05 0.91 -0.75 4.76 4.93 1qh1A1 ASN 269 HB2 0.05 0.14 0.05 -0.04 2.88 3.09 1qh1A1 ASN 269 HB3 -0.09 -0.14 -0.13 -0.04 2.79 2.39 1qh1A1 ASN 269 HD21 -0.19 0.04 -0.16 -0.04 7.03 6.68 1qh1A1 ASN 269 HD22 -0.11 0.05 -0.13 -0.04 7.74 7.51 1qh1A1 LEU 270 H -0.03 0.63 0.19 -0.55 8.37 8.61 1qh1A1 LEU 270 HA 0.07 0.25 0.83 -0.75 4.35 4.74 1qh1A1 LEU 270 HB2 -0.12 -0.02 0.20 -0.04 1.64 1.65 1qh1A1 LEU 270 HB3 -0.48 -0.06 -0.03 -0.04 1.64 1.03 1qh1A1 LEU 270 HG -0.04 0.06 -0.26 -0.04 1.64 1.36 1qh1A1 LEU 270 HD13 -0.21 -0.02 -0.16 -0.04 0.93 0.50 1qh1A1 LEU 270 HD23 -0.10 0.03 -0.20 -0.04 0.89 0.59 1qh1A1 VAL 271 H 0.26 0.76 0.25 -0.55 8.24 8.96 1qh1A1 VAL 271 HA 0.07 0.23 0.89 -0.75 4.13 4.56 1qh1A1 VAL 271 HB 0.35 0.05 -0.02 -0.04 2.12 2.46 1qh1A1 VAL 271 HG13 0.00 -0.02 -0.44 -0.04 0.97 0.47 1qh1A1 VAL 271 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.63 1qh1A1 HIS 272 H 0.08 0.50 0.12 -0.55 8.41 8.57 1qh1A1 HIS 272 HA -0.49 0.24 0.84 -0.75 4.63 4.47 1qh1A1 HIS 272 HB2 -0.35 0.01 -0.08 -0.04 3.26 2.81 1qh1A1 HIS 272 HB3 -0.16 0.11 0.08 -0.04 3.20 3.19 1qh1A1 HIS 272 HD2 -1.48 0.10 -0.29 -0.04 6.97 5.25 1qh1A1 HIS 272 HE1 -0.62 -0.02 -0.05 -0.04 7.75 7.02 1qh1A1 CYS 273 H -0.01 0.41 0.27 -0.55 8.50 8.62 1qh1A1 CYS 273 HA -0.19 0.10 0.73 -0.75 4.58 4.46 1qh1A1 CYS 273 HB2 0.08 0.06 0.15 -0.04 2.97 3.21 1qh1A1 CYS 273 HB3 0.05 0.01 0.25 -0.04 2.97 3.24 1qh1A1 TYR 274 H -0.06 0.38 0.16 -0.55 8.29 8.22 1qh1A1 TYR 274 HA -0.16 0.10 0.34 -0.75 4.56 4.08 1qh1A1 TYR 274 HB2 -0.07 0.15 0.06 -0.04 3.06 3.17 1qh1A1 TYR 274 HB3 -0.16 -0.04 0.15 -0.04 2.98 2.89 1qh1A1 TYR 274 HD2 -0.00 -0.01 -0.09 -0.04 7.15 7.00 1qh1A1 TYR 274 HE2 0.07 -0.02 -0.11 -0.04 6.85 6.75 1qh1A1 ARG 275 H -0.06 0.11 -0.09 -0.55 8.46 7.87 1qh1A1 ARG 275 HA -0.38 0.09 0.25 -0.75 4.34 3.55 1qh1A1 ARG 275 HB2 -0.06 0.16 0.13 -0.04 1.90 2.09 1qh1A1 ARG 275 HB3 -0.00 -0.13 0.01 -0.04 1.80 1.63 1qh1A1 ARG 275 HG2 0.34 -0.11 -0.08 -0.04 1.67 1.78 1qh1A1 ARG 275 HG3 0.18 0.05 -0.35 -0.04 1.67 1.51 1qh1A1 ARG 275 HD2 -0.20 -0.05 0.07 -0.04 3.22 3.00 1qh1A1 ARG 275 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.15 1qh1A1 SER 276 H -0.18 0.05 -0.25 -0.55 8.46 7.53 1qh1A1 SER 276 HA -0.18 0.13 0.48 -0.75 4.49 4.16 1qh1A1 SER 276 HB2 -0.59 0.06 0.05 -0.04 3.95 3.43 1qh1A1 SER 276 HB3 -0.84 -0.11 0.01 -0.04 3.93 2.95 1qh1A1 MET 277 H -0.27 0.32 -0.25 -0.55 8.47 7.71 1qh1A1 MET 277 HA -0.06 0.20 0.87 -0.75 4.52 4.78 1qh1A1 MET 277 HB2 -0.12 0.05 -0.13 -0.04 2.15 1.91 1qh1A1 MET 277 HB3 -0.19 0.00 0.02 -0.04 2.03 1.82 1qh1A1 MET 277 HG2 0.08 0.03 -0.05 -0.04 2.63 2.65 1qh1A1 MET 277 HG3 0.06 0.01 -0.43 -0.04 2.56 2.15 1qh1A1 MET 277 HE3 0.23 0.01 -0.16 -0.04 2.10 2.14 1qh1A1 ASN 278 H -0.71 0.47 -0.04 -0.55 8.53 7.71 1qh1A1 ASN 278 HA -0.78 0.08 0.23 -0.75 4.76 3.54 1qh1A1 ASN 278 HB2 -0.74 0.02 0.03 -0.04 2.88 2.16 1qh1A1 ASN 278 HB3 -1.22 0.09 0.14 -0.04 2.79 1.76 1qh1A1 ASN 278 HD21 -1.35 -0.06 0.00 -0.04 7.03 5.58 1qh1A1 ASN 278 HD22 -1.16 0.49 0.15 -0.04 7.74 7.18 1qh1A1 TYR 279 H -0.92 0.12 -0.30 -0.55 8.29 6.64 1qh1A1 TYR 279 HA -0.23 0.09 0.33 -0.75 4.56 3.99 1qh1A1 TYR 279 HB2 -0.14 0.00 0.01 -0.04 3.06 2.89 1qh1A1 TYR 279 HB3 -0.15 0.06 0.01 -0.04 2.98 2.85 1qh1A1 TYR 279 HD2 -0.36 0.07 -0.07 -0.04 7.15 6.75 1qh1A1 TYR 279 HE2 -0.29 0.03 -0.05 -0.04 6.85 6.50 1qh1A1 ILE 280 H -0.07 0.14 -0.22 -0.55 8.25 7.55 1qh1A1 ILE 280 HA 0.02 0.09 0.35 -0.75 4.18 3.88 1qh1A1 ILE 280 HB 0.06 -0.06 0.06 -0.04 1.89 1.91 1qh1A1 ILE 280 HG12 0.19 0.01 -0.05 -0.04 1.49 1.60 1qh1A1 ILE 280 HG13 0.00 0.03 0.01 -0.04 1.21 1.21 1qh1A1 ILE 280 HG23 -0.25 0.04 -0.09 -0.04 0.93 0.58 1qh1A1 ILE 280 HD13 0.11 0.04 -0.02 -0.04 0.88 0.96 1qh1A1 ALA 281 H -0.45 0.31 -0.27 -0.55 8.40 7.45 1qh1A1 ALA 281 HA -0.43 0.09 0.43 -0.75 4.34 3.69 1qh1A1 ALA 281 HB3 -1.05 0.01 -0.01 -0.04 1.41 0.32 1qh1A1 ARG 282 H -0.54 0.56 -0.11 -0.55 8.46 7.82 1qh1A1 ARG 282 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1qh1A1 ARG 282 HB2 -0.11 0.08 0.13 -0.04 1.90 1.97 1qh1A1 ARG 282 HB3 0.04 -0.01 0.01 -0.04 1.80 1.79 1qh1A1 ARG 282 HG2 0.28 0.01 -0.00 -0.04 1.67 1.92 1qh1A1 ARG 282 HG3 -0.43 0.03 0.01 -0.04 1.67 1.24 1qh1A1 ARG 282 HD2 -0.12 -0.03 -0.11 -0.04 3.22 2.92 1qh1A1 ARG 282 HD3 0.06 0.01 -0.04 -0.04 3.22 3.20 1qh1A1 HIS 283 H 0.00 0.44 -0.15 -0.55 8.41 8.15 1qh1A1 HIS 283 HA -0.01 0.01 0.43 -0.75 4.63 4.31 1qh1A1 HIS 283 HB2 0.00 -0.04 0.08 -0.04 3.26 3.26 1qh1A1 HIS 283 HB3 -0.03 0.07 0.16 -0.04 3.20 3.36 1qh1A1 HIS 283 HD2 0.08 0.03 -0.12 -0.04 6.97 6.92 1qh1A1 HIS 283 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 1qh1A1 MET 284 H -0.05 0.52 -0.20 -0.55 8.47 8.19 1qh1A1 MET 284 HA 0.05 0.01 0.33 -0.75 4.52 4.16 1qh1A1 MET 284 HB2 -0.11 0.06 0.08 -0.04 2.15 2.14 1qh1A1 MET 284 HB3 -0.02 0.05 -0.07 -0.04 2.03 1.95 1qh1A1 MET 284 HG2 0.12 0.01 -0.04 -0.04 2.63 2.68 1qh1A1 MET 284 HG3 0.04 0.01 -0.01 -0.04 2.56 2.56 1qh1A1 MET 284 HE3 -0.51 -0.03 -0.17 -0.04 2.10 1.34 1qh1A1 GLU 285 H -0.01 0.35 -0.26 -0.55 8.60 8.14 1qh1A1 GLU 285 HA 0.07 0.11 0.54 -0.75 4.29 4.25 1qh1A1 GLU 285 HB2 0.33 0.07 0.13 -0.04 2.09 2.59 1qh1A1 GLU 285 HB3 0.17 0.01 0.12 -0.04 1.99 2.25 1qh1A1 GLU 285 HG2 0.10 0.07 -0.15 -0.04 2.34 2.32 1qh1A1 GLU 285 HG3 0.20 -0.11 0.00 -0.04 2.34 2.39 1qh1A1 GLU 286 H -0.04 0.49 -0.08 -0.55 8.60 8.42 1qh1A1 GLU 286 HA -0.02 0.07 0.48 -0.75 4.29 4.07 1qh1A1 GLU 286 HB2 -0.06 0.05 0.17 -0.04 2.09 2.21 1qh1A1 GLU 286 HB3 -0.04 -0.05 0.00 -0.04 1.99 1.87 1qh1A1 LYS 287 H -0.32 0.57 0.01 -0.55 8.42 8.12 1qh1A1 LYS 287 HA -0.23 0.11 0.65 -0.75 4.32 4.09 1qh1A1 LYS 287 HB2 -0.52 -0.08 0.05 -0.04 1.87 1.28 1qh1A1 LYS 287 HB3 -0.85 0.03 0.04 -0.04 1.79 0.97 1qh1A1 LYS 287 HG2 -0.83 0.07 -0.23 -0.04 1.46 0.43 1qh1A1 LYS 287 HG3 -0.29 -0.03 0.04 -0.04 1.46 1.14 1qh1A1 LYS 287 HD2 -0.05 -0.06 -0.03 -0.04 1.69 1.50 1qh1A1 LYS 287 HD3 -0.32 0.01 -0.08 -0.04 1.68 1.25 1qh1A1 LYS 287 HE2 -0.08 0.03 -0.04 -0.04 2.99 2.86 1qh1A1 LYS 287 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1qh1A1 HIS 288 H -0.14 0.34 -0.04 -0.55 8.41 8.03 1qh1A1 HIS 288 HA -0.05 0.19 0.94 -0.75 4.63 4.96 1qh1A1 HIS 288 HB2 -0.08 0.06 0.11 -0.04 3.26 3.32 1qh1A1 HIS 288 HB3 -0.06 0.12 0.18 -0.04 3.20 3.40 1qh1A1 HIS 288 HD2 -0.07 0.04 -0.01 -0.04 6.97 6.87 1qh1A1 HIS 288 HE1 0.02 -0.07 -0.09 -0.04 7.75 7.57 1qh1A1 GLN 289 H -0.02 0.16 -0.24 -0.55 8.47 7.83 1qh1A1 GLN 289 HA 0.01 0.17 0.31 -0.75 4.36 4.10 1qh1A1 GLN 289 HB2 0.02 0.17 -0.16 -0.04 2.15 2.14 1qh1A1 GLN 289 HB3 0.01 -0.07 0.22 -0.04 2.02 2.14 1qh1A1 GLN 289 HG2 0.00 -0.09 -0.03 -0.04 2.40 2.25 1qh1A1 GLN 289 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 1qh1A1 GLN 289 HE21 -0.06 0.09 -0.17 -0.04 6.97 6.79 1qh1A1 GLN 289 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.57 1qh1A1 ILE 290 H 0.05 0.23 -0.22 -0.55 8.25 7.76 1qh1A1 ILE 290 HA 0.03 0.29 0.68 -0.75 4.18 4.43 1qh1A1 ILE 290 HB 0.02 -0.18 -0.15 -0.04 1.89 1.54 1qh1A1 ILE 290 HG12 0.02 0.26 -0.14 -0.04 1.49 1.59 1qh1A1 ILE 290 HG13 0.05 0.03 -0.29 -0.04 1.21 0.96 1qh1A1 ILE 290 HG23 0.01 0.02 -0.37 -0.04 0.93 0.56 1qh1A1 ILE 290 HD13 -0.09 0.00 -0.12 -0.04 0.88 0.64 1qh1A1 PRO 291 HA 0.05 -0.00 0.64 -0.51 4.44 4.62 1qh1A1 PRO 291 HB2 -0.06 -0.03 -0.06 -0.04 2.28 2.09 1qh1A1 PRO 291 HB3 -0.06 -0.01 0.14 -0.04 2.02 2.04 1qh1A1 PRO 291 HG2 -0.07 0.09 0.20 -0.04 2.03 2.21 1qh1A1 PRO 291 HG3 -0.06 0.02 0.16 -0.04 2.03 2.11 1qh1A1 PRO 291 HD2 0.00 0.31 0.31 -0.04 3.68 4.26 1qh1A1 PRO 291 HD3 -0.00 0.34 0.32 -0.04 3.65 4.27 1qh1A1 TRP 292 H -0.12 0.19 0.21 -0.55 7.97 7.70 1qh1A1 TRP 292 HA -0.06 0.29 0.88 -0.75 4.62 4.99 1qh1A1 TRP 292 HB2 -0.05 -0.06 0.01 -0.04 3.23 3.08 1qh1A1 TRP 292 HB3 -0.07 0.07 -0.13 -0.04 3.23 3.05 1qh1A1 TRP 292 HD1 -0.04 0.16 -0.06 -0.04 7.22 7.23 1qh1A1 TRP 292 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 1qh1A1 TRP 292 HE3 -0.00 0.03 -0.34 -0.04 7.59 7.24 1qh1A1 TRP 292 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 1qh1A1 TRP 292 HZ3 0.13 -0.07 -0.13 -0.04 7.13 7.03 1qh1A1 TRP 292 HH2 0.19 -0.05 -0.06 -0.04 7.19 7.24 1qh1A1 MET 293 H 0.21 0.52 0.34 -0.55 8.47 9.00 1qh1A1 MET 293 HA -0.25 0.11 0.72 -0.75 4.52 4.35 1qh1A1 MET 293 HB2 -0.04 0.07 0.07 -0.04 2.15 2.20 1qh1A1 MET 293 HB3 -0.12 0.11 -0.04 -0.04 2.03 1.93 1qh1A1 MET 293 HG2 -0.01 0.03 -0.14 -0.04 2.63 2.47 1qh1A1 MET 293 HG3 0.03 -0.12 -0.10 -0.04 2.56 2.33 1qh1A1 MET 293 HE3 0.02 -0.03 -0.17 -0.04 2.10 1.89 1qh1A1 GLU 294 H -0.02 0.15 0.16 -0.55 8.60 8.34 1qh1A1 GLU 294 HA 0.23 0.31 0.88 -0.75 4.29 4.96 1qh1A1 GLU 294 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1qh1A1 GLU 294 HB3 0.07 0.04 0.05 -0.04 1.99 2.11 1qh1A1 GLU 294 HG2 0.32 -0.05 0.00 -0.04 2.34 2.57 1qh1A1 GLU 294 HG3 0.31 -0.04 -0.03 -0.04 2.34 2.55 1qh1A1 TYR 295 H 0.09 0.51 0.34 -0.55 8.29 8.67 1qh1A1 TYR 295 HA 0.02 0.18 0.70 -0.75 4.56 4.71 1qh1A1 TYR 295 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.00 1qh1A1 TYR 295 HB3 -0.02 0.11 -0.35 -0.04 2.98 2.69 1qh1A1 TYR 295 HD2 -0.25 0.07 -0.31 -0.04 7.15 6.62 1qh1A1 TYR 295 HE2 -0.89 0.00 -0.42 -0.04 6.85 5.51 1qh1A1 ASN 296 H 0.18 0.31 0.06 -0.55 8.53 8.53 1qh1A1 ASN 296 HA -0.13 0.03 0.79 -0.75 4.76 4.69 1qh1A1 ASN 296 HB2 -0.35 0.10 -0.23 -0.04 2.88 2.36 1qh1A1 ASN 296 HB3 -0.12 0.06 0.08 -0.04 2.79 2.77 1qh1A1 ASN 296 HD21 -0.41 0.29 0.15 -0.04 7.03 7.02 1qh1A1 ASN 296 HD22 -0.49 0.04 -0.01 -0.04 7.74 7.24 1qh1A1 PHE 297 H 0.32 0.12 0.07 -0.55 8.34 8.30 1qh1A1 PHE 297 HA -0.18 0.32 0.73 -0.75 4.62 4.73 1qh1A1 PHE 297 HB2 -0.58 -0.01 0.07 -0.04 3.15 2.58 1qh1A1 PHE 297 HB3 -0.38 -0.22 0.24 -0.04 3.06 2.66 1qh1A1 PHE 297 HD2 -0.05 0.05 -0.16 -0.04 7.28 7.08 1qh1A1 PHE 297 HE2 -0.05 0.12 -0.03 -0.04 7.38 7.38 1qh1A1 PHE 297 HZ -0.12 0.07 -0.10 -0.04 7.32 7.13 1qh1A1 PHE 298 H 0.02 0.19 -0.28 -0.55 8.34 7.72 1qh1A1 PHE 298 HA -0.15 0.18 0.65 -0.75 4.62 4.55 1qh1A1 PHE 298 HB2 -0.19 0.15 0.17 -0.04 3.15 3.25 1qh1A1 PHE 298 HB3 -0.27 0.02 0.02 -0.04 3.06 2.79 1qh1A1 PHE 298 HD2 -0.14 0.12 -0.11 -0.04 7.28 7.10 1qh1A1 PHE 298 HE2 0.25 -0.03 -0.12 -0.04 7.38 7.44 1qh1A1 PHE 298 HZ 0.76 -0.05 -0.07 -0.04 7.32 7.91 1qh1A1 GLY 299 H -0.17 0.24 0.11 -0.55 8.43 8.06 1qh1A1 GLY 299 HA2 -0.81 0.14 0.38 -0.51 4.01 3.20 1qh1A1 GLY 299 HA3 -0.36 0.11 0.43 -0.51 4.01 3.68 1qh1A1 PRO 300 HA -0.14 0.03 0.25 -0.51 4.44 4.07 1qh1A1 PRO 300 HB2 -0.09 0.09 0.01 -0.04 2.28 2.25 1qh1A1 PRO 300 HB3 -0.08 0.04 0.09 -0.04 2.02 2.03 1qh1A1 PRO 300 HG2 -0.29 0.08 0.11 -0.04 2.03 1.89 1qh1A1 PRO 300 HG3 -0.38 0.13 0.08 -0.04 2.03 1.82 1qh1A1 PRO 300 HD2 -1.19 0.18 0.23 -0.04 3.68 2.85 1qh1A1 PRO 300 HD3 -2.05 0.13 0.17 -0.04 3.65 1.87 1qh1A1 THR 301 H -0.19 0.18 -0.15 -0.55 8.28 7.57 1qh1A1 THR 301 HA -0.06 0.12 0.35 -0.75 4.39 4.04 1qh1A1 THR 301 HB -0.08 -0.01 0.05 -0.04 4.32 4.24 1qh1A1 THR 301 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 1qh1A1 LYS 302 H -0.12 0.16 -0.24 -0.55 8.42 7.66 1qh1A1 LYS 302 HA -0.05 0.07 0.37 -0.75 4.32 3.96 1qh1A1 LYS 302 HB2 -0.09 0.15 -0.09 -0.04 1.87 1.80 1qh1A1 LYS 302 HB3 -0.06 0.01 -0.01 -0.04 1.79 1.69 1qh1A1 LYS 302 HG2 -0.08 -0.08 -0.01 -0.04 1.46 1.25 1qh1A1 LYS 302 HG3 -0.10 0.01 0.04 -0.04 1.46 1.36 1qh1A1 LYS 302 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.53 1qh1A1 LYS 302 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 1qh1A1 LYS 302 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 1qh1A1 LYS 302 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.81 1qh1A1 ILE 303 H -0.19 0.49 -0.31 -0.55 8.25 7.70 1qh1A1 ILE 303 HA -0.15 0.03 0.37 -0.75 4.18 3.68 1qh1A1 ILE 303 HB -0.46 0.06 -0.03 -0.04 1.89 1.42 1qh1A1 ILE 303 HG12 -0.87 -0.12 -0.06 -0.04 1.49 0.40 1qh1A1 ILE 303 HG13 -0.34 0.04 -0.34 -0.04 1.21 0.53 1qh1A1 ILE 303 HG23 -1.16 -0.02 -0.17 -0.04 0.93 -0.46 1qh1A1 ILE 303 HD13 -0.62 -0.02 -0.37 -0.04 0.88 -0.18 1qh1A1 ALA 304 H -0.08 0.59 -0.12 -0.55 8.40 8.25 1qh1A1 ALA 304 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1qh1A1 ALA 304 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1qh1A1 GLU 305 H -0.02 0.48 -0.18 -0.55 8.60 8.34 1qh1A1 GLU 305 HA 0.01 0.03 0.38 -0.75 4.29 3.95 1qh1A1 GLU 305 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1qh1A1 GLU 305 HB3 -0.01 0.07 0.18 -0.04 1.99 2.20 1qh1A1 GLU 305 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 1qh1A1 GLU 305 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 1qh1A1 SER 306 H 0.06 0.65 -0.13 -0.55 8.46 8.50 1qh1A1 SER 306 HA 0.10 0.03 0.43 -0.75 4.49 4.29 1qh1A1 SER 306 HB2 0.35 0.16 0.18 -0.04 3.95 4.60 1qh1A1 SER 306 HB3 0.33 -0.12 -0.03 -0.04 3.93 4.07 1qh1A1 LEU 307 H 0.07 0.71 -0.03 -0.55 8.37 8.57 1qh1A1 LEU 307 HA 0.09 -0.02 0.31 -0.75 4.35 3.98 1qh1A1 LEU 307 HB2 0.02 0.07 0.14 -0.04 1.64 1.84 1qh1A1 LEU 307 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 1qh1A1 LEU 307 HG -0.07 0.10 0.02 -0.04 1.64 1.66 1qh1A1 LEU 307 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1qh1A1 LEU 307 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 1qh1A1 ARG 308 H 0.03 0.64 -0.13 -0.55 8.46 8.45 1qh1A1 ARG 308 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 1qh1A1 ARG 308 HB2 0.02 0.15 0.13 -0.04 1.90 2.15 1qh1A1 ARG 308 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 1qh1A1 ARG 308 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1qh1A1 ARG 308 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1qh1A1 ARG 308 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 1qh1A1 ARG 308 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1qh1A1 LYS 309 H 0.03 0.52 -0.18 -0.55 8.42 8.24 1qh1A1 LYS 309 HA 0.01 0.04 0.45 -0.75 4.32 4.06 1qh1A1 LYS 309 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 1qh1A1 LYS 309 HB3 0.02 0.03 0.15 -0.04 1.79 1.95 1qh1A1 LYS 309 HG2 -0.02 0.01 -0.20 -0.04 1.46 1.21 1qh1A1 LYS 309 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 1qh1A1 LYS 309 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1qh1A1 LYS 309 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1qh1A1 ILE 310 H 0.03 0.65 -0.08 -0.55 8.25 8.30 1qh1A1 ILE 310 HA 0.03 0.02 0.27 -0.75 4.18 3.74 1qh1A1 ILE 310 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1qh1A1 ILE 310 HG12 -0.11 -0.04 -0.09 -0.04 1.49 1.20 1qh1A1 ILE 310 HG13 -0.03 0.08 0.02 -0.04 1.21 1.24 1qh1A1 ILE 310 HG23 0.09 -0.02 -0.20 -0.04 0.93 0.76 1qh1A1 ILE 310 HD13 -0.32 -0.05 -0.18 -0.04 0.88 0.28 1qh1A1 ALA 311 H 0.07 0.63 -0.14 -0.55 8.40 8.41 1qh1A1 ALA 311 HA 0.21 -0.01 0.29 -0.75 4.34 4.08 1qh1A1 ALA 311 HB3 0.04 -0.02 -0.08 -0.04 1.41 1.31 1qh1A1 ASP 312 H 0.05 0.40 -0.53 -0.55 8.40 7.77 1qh1A1 ASP 312 HA 0.04 -0.06 0.16 -0.75 4.63 4.00 1qh1A1 ASP 312 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 1qh1A1 ASP 312 HB3 -0.00 0.14 0.05 -0.04 2.70 2.85 1qh1A1 GLN 313 H 0.02 0.48 -0.50 -0.55 8.47 7.91 1qh1A1 GLN 313 HA -0.13 0.07 0.69 -0.75 4.36 4.23 1qh1A1 GLN 313 HB2 -0.49 0.07 -0.05 -0.04 2.15 1.64 1qh1A1 GLN 313 HB3 -0.37 -0.03 0.10 -0.04 2.02 1.67 1qh1A1 GLN 313 HG2 -0.07 0.15 0.06 -0.04 2.40 2.50 1qh1A1 GLN 313 HG3 -0.14 -0.10 -0.05 -0.04 2.39 2.05 1qh1A1 GLN 313 HE21 -0.06 -0.09 -0.10 -0.04 6.97 6.67 1qh1A1 GLN 313 HE22 -0.04 0.49 -0.03 -0.04 7.69 8.07 1qh1A1 PHE 314 H 0.16 0.43 -0.23 -0.55 8.34 8.14 1qh1A1 PHE 314 HA 0.08 0.22 0.91 -0.75 4.62 5.08 1qh1A1 PHE 314 HB2 0.05 0.02 0.25 -0.04 3.15 3.44 1qh1A1 PHE 314 HB3 0.24 -0.10 0.14 -0.04 3.06 3.29 1qh1A1 PHE 314 HD2 0.13 0.08 -0.01 -0.04 7.28 7.44 1qh1A1 PHE 314 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 1qh1A1 PHE 314 HZ 0.06 -0.05 -0.22 -0.04 7.32 7.07 1qh1A1 ASP 315 H 0.25 0.13 0.27 -0.55 8.40 8.50 1qh1A1 ASP 315 HA 0.09 0.23 0.59 -0.75 4.63 4.79 1qh1A1 ASP 315 HB2 0.10 -0.10 0.20 -0.04 2.71 2.88 1qh1A1 ASP 315 HB3 0.16 0.25 -0.12 -0.04 2.70 2.94 1qh1A1 ASP 316 H 0.06 0.23 0.17 -0.55 8.40 8.31 1qh1A1 ASP 316 HA 0.03 0.11 0.45 -0.75 4.63 4.47 1qh1A1 ASP 316 HB2 0.03 0.00 0.10 -0.04 2.71 2.81 1qh1A1 ASP 316 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1qh1A1 THR 317 H 0.04 0.09 -0.19 -0.55 8.28 7.67 1qh1A1 THR 317 HA -0.01 0.11 0.58 -0.75 4.39 4.31 1qh1A1 THR 317 HB -0.02 0.01 0.05 -0.04 4.32 4.33 1qh1A1 THR 317 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 1qh1A1 ILE 318 H -0.03 0.09 -0.10 -0.55 8.25 7.65 1qh1A1 ILE 318 HA -0.16 0.21 0.49 -0.75 4.18 3.97 1qh1A1 ILE 318 HB 0.01 0.04 0.26 -0.04 1.89 2.17 1qh1A1 ILE 318 HG12 -0.30 -0.15 0.08 -0.04 1.49 1.09 1qh1A1 ILE 318 HG13 -0.67 0.08 0.02 -0.04 1.21 0.60 1qh1A1 ILE 318 HG23 -0.16 0.05 0.04 -0.04 0.93 0.81 1qh1A1 ILE 318 HD13 -0.89 0.03 -0.07 -0.04 0.88 -0.09 1qh1A1 ARG 319 H 0.02 0.43 -0.11 -0.55 8.46 8.25 1qh1A1 ARG 319 HA 0.02 0.02 0.16 -0.75 4.34 3.79 1qh1A1 ARG 319 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 1qh1A1 ARG 319 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.72 1qh1A1 ARG 319 HG2 0.04 -0.01 -0.23 -0.04 1.67 1.43 1qh1A1 ARG 319 HG3 0.05 0.19 -0.15 -0.04 1.67 1.72 1qh1A1 ARG 319 HD2 0.02 -0.08 -0.11 -0.04 3.22 3.02 1qh1A1 ARG 319 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 1qh1A1 ALA 320 H -0.01 0.47 -0.24 -0.55 8.40 8.07 1qh1A1 ALA 320 HA -0.00 0.00 0.56 -0.75 4.34 4.15 1qh1A1 ALA 320 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 1qh1A1 ASN 321 H -0.03 0.43 -0.23 -0.55 8.53 8.15 1qh1A1 ASN 321 HA -0.02 -0.02 0.45 -0.75 4.76 4.42 1qh1A1 ASN 321 HB2 -0.08 0.17 0.24 -0.04 2.88 3.17 1qh1A1 ASN 321 HB3 -0.05 -0.06 0.09 -0.04 2.79 2.74 1qh1A1 ASN 321 HD21 -0.13 -0.13 -0.09 -0.04 7.03 6.63 1qh1A1 ASN 321 HD22 -0.18 0.37 -0.02 -0.04 7.74 7.87 1qh1A1 ALA 322 H -0.01 0.61 -0.10 -0.55 8.40 8.35 1qh1A1 ALA 322 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 1qh1A1 ALA 322 HB3 0.02 0.03 -0.00 -0.04 1.41 1.42 1qh1A1 GLU 323 H 0.01 0.47 -0.16 -0.55 8.60 8.37 1qh1A1 GLU 323 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 1qh1A1 GLU 323 HB2 0.00 0.16 0.16 -0.04 2.09 2.37 1qh1A1 GLU 323 HB3 0.01 -0.06 0.06 -0.04 1.99 1.95 1qh1A1 GLU 323 HG2 0.01 0.24 0.13 -0.04 2.34 2.68 1qh1A1 GLU 323 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1qh1A1 ALA 324 H 0.01 0.49 -0.17 -0.55 8.40 8.18 1qh1A1 ALA 324 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 1qh1A1 ALA 324 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1qh1A1 VAL 325 H 0.04 0.61 -0.11 -0.55 8.24 8.23 1qh1A1 VAL 325 HA 0.12 0.03 0.47 -0.75 4.13 4.00 1qh1A1 VAL 325 HB 0.09 0.08 0.14 -0.04 2.12 2.40 1qh1A1 VAL 325 HG13 0.24 -0.03 -0.12 -0.04 0.97 1.02 1qh1A1 VAL 325 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 1qh1A1 ILE 326 H 0.08 0.66 -0.04 -0.55 8.25 8.41 1qh1A1 ILE 326 HA 0.12 -0.06 0.50 -0.75 4.18 3.99 1qh1A1 ILE 326 HB 0.04 0.13 0.15 -0.04 1.89 2.17 1qh1A1 ILE 326 HG12 0.13 -0.12 0.03 -0.04 1.49 1.49 1qh1A1 ILE 326 HG13 0.09 0.06 0.09 -0.04 1.21 1.41 1qh1A1 ILE 326 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 1qh1A1 ILE 326 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1qh1A1 ALA 327 H 0.02 0.65 -0.18 -0.55 8.40 8.35 1qh1A1 ALA 327 HA -0.02 -0.02 0.45 -0.75 4.34 3.99 1qh1A1 ALA 327 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1qh1A1 ARG 328 H -0.00 0.46 -0.27 -0.55 8.46 8.09 1qh1A1 ARG 328 HA -0.11 0.01 0.43 -0.75 4.34 3.91 1qh1A1 ARG 328 HB2 -0.06 0.16 0.19 -0.04 1.90 2.15 1qh1A1 ARG 328 HB3 -0.08 0.06 0.18 -0.04 1.80 1.92 1qh1A1 ARG 328 HG2 -0.48 -0.06 -0.07 -0.04 1.67 1.02 1qh1A1 ARG 328 HG3 -0.18 -0.03 0.10 -0.04 1.67 1.52 1qh1A1 ARG 328 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 1qh1A1 ARG 328 HD3 -0.07 0.06 0.01 -0.04 3.22 3.18 1qh1A1 TYR 329 H 0.00 0.50 -0.23 -0.55 8.29 8.01 1qh1A1 TYR 329 HA -0.19 0.10 0.80 -0.75 4.56 4.52 1qh1A1 TYR 329 HB2 -0.86 0.17 0.11 -0.04 3.06 2.44 1qh1A1 TYR 329 HB3 -0.90 -0.12 0.13 -0.04 2.98 2.04 1qh1A1 TYR 329 HD2 -0.09 0.17 0.02 -0.04 7.15 7.21 1qh1A1 TYR 329 HE2 0.05 0.01 -0.03 -0.04 6.85 6.84 1qh1A1 GLU 330 H -0.08 0.46 -0.30 -0.55 8.60 8.13 1qh1A1 GLU 330 HA -0.08 -0.01 0.40 -0.75 4.29 3.85 1qh1A1 GLU 330 HB2 -0.04 0.15 0.17 -0.04 2.09 2.33 1qh1A1 GLU 330 HB3 -0.04 0.05 0.12 -0.04 1.99 2.08 1qh1A1 GLU 330 HG2 -0.02 -0.07 0.10 -0.04 2.34 2.30 1qh1A1 GLU 330 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1qh1A1 GLY 331 H -0.06 0.26 -0.15 -0.55 8.43 7.94 1qh1A1 GLY 331 HA2 -0.02 0.07 0.46 -0.51 4.01 4.01 1qh1A1 GLY 331 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 1qh1A1 GLN 332 H -0.03 0.16 -0.22 -0.55 8.47 7.83 1qh1A1 GLN 332 HA 0.03 0.05 0.47 -0.75 4.36 4.16 1qh1A1 GLN 332 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 1qh1A1 GLN 332 HB3 0.05 0.13 0.16 -0.04 2.02 2.32 1qh1A1 GLN 332 HG2 0.12 0.00 -0.12 -0.04 2.40 2.36 1qh1A1 GLN 332 HG3 0.08 -0.00 0.04 -0.04 2.39 2.46 1qh1A1 GLN 332 HE21 0.26 -0.11 -0.23 -0.04 6.97 6.85 1qh1A1 GLN 332 HE22 0.19 0.18 -0.19 -0.04 7.69 7.82 1qh1A1 MET 333 H -0.01 0.55 -0.13 -0.55 8.47 8.33 1qh1A1 MET 333 HA 0.17 -0.02 0.34 -0.75 4.52 4.26 1qh1A1 MET 333 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 1qh1A1 MET 333 HB3 0.05 -0.05 0.05 -0.04 2.03 2.04 1qh1A1 MET 333 HG2 -0.20 0.17 0.03 -0.04 2.63 2.59 1qh1A1 MET 333 HG3 -0.04 -0.05 0.01 -0.04 2.56 2.45 1qh1A1 MET 333 HE3 0.17 -0.00 -0.08 -0.04 2.10 2.15 1qh1A1 ALA 334 H 0.02 0.64 -0.03 -0.55 8.40 8.49 1qh1A1 ALA 334 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1qh1A1 ALA 334 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1qh1A1 ALA 335 H 0.03 0.49 -0.23 -0.55 8.40 8.15 1qh1A1 ALA 335 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1qh1A1 ALA 335 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 1qh1A1 ILE 336 H 0.10 0.52 -0.09 -0.55 8.25 8.23 1qh1A1 ILE 336 HA 0.15 0.03 0.43 -0.75 4.18 4.04 1qh1A1 ILE 336 HB 0.22 0.10 0.18 -0.04 1.89 2.35 1qh1A1 ILE 336 HG12 0.08 -0.05 0.05 -0.04 1.49 1.53 1qh1A1 ILE 336 HG13 0.11 0.11 0.10 -0.04 1.21 1.49 1qh1A1 ILE 336 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.62 1qh1A1 ILE 336 HD13 0.18 -0.05 -0.12 -0.04 0.88 0.86 1qh1A1 ILE 337 H 0.14 0.55 -0.06 -0.55 8.25 8.33 1qh1A1 ILE 337 HA 0.14 -0.01 0.42 -0.75 4.18 3.97 1qh1A1 ILE 337 HB 0.08 0.09 0.19 -0.04 1.89 2.21 1qh1A1 ILE 337 HG12 0.21 0.14 0.09 -0.04 1.49 1.89 1qh1A1 ILE 337 HG13 0.11 -0.06 0.03 -0.04 1.21 1.26 1qh1A1 ILE 337 HG23 0.07 0.01 0.00 -0.04 0.93 0.97 1qh1A1 ILE 337 HD13 0.28 0.02 -0.01 -0.04 0.88 1.13 1qh1A1 ALA 338 H 0.04 0.46 -0.17 -0.55 8.40 8.18 1qh1A1 ALA 338 HA 0.00 0.02 0.20 -0.75 4.34 3.80 1qh1A1 ALA 338 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1qh1A1 LYS 339 H -0.06 0.45 -0.13 -0.55 8.42 8.12 1qh1A1 LYS 339 HA -0.18 0.07 0.57 -0.75 4.32 4.02 1qh1A1 LYS 339 HB2 -0.21 -0.03 0.11 -0.04 1.87 1.70 1qh1A1 LYS 339 HB3 -0.43 0.02 0.18 -0.04 1.79 1.51 1qh1A1 LYS 339 HG2 -1.27 0.01 -0.15 -0.04 1.46 0.01 1qh1A1 LYS 339 HG3 -0.38 -0.01 0.07 -0.04 1.46 1.09 1qh1A1 LYS 339 HD2 -0.20 -0.03 0.01 -0.04 1.69 1.42 1qh1A1 LYS 339 HD3 -0.38 -0.03 -0.01 -0.04 1.68 1.22 1qh1A1 LYS 339 HE2 -0.34 0.01 -0.03 -0.04 2.99 2.59 1qh1A1 LYS 339 HE3 -0.23 0.01 -0.00 -0.04 2.99 2.73 1qh1A1 TYR 340 H 0.03 0.51 0.04 -0.55 8.29 8.32 1qh1A1 TYR 340 HA -0.04 0.16 0.58 -0.75 4.56 4.51 1qh1A1 TYR 340 HB2 -0.10 0.10 0.09 -0.04 3.06 3.11 1qh1A1 TYR 340 HB3 -0.11 -0.02 -0.03 -0.04 2.98 2.79 1qh1A1 TYR 340 HD2 -0.08 0.06 0.01 -0.04 7.15 7.09 1qh1A1 TYR 340 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.73 1qh1A1 ARG 341 H 0.08 0.50 0.17 -0.55 8.46 8.66 1qh1A1 ARG 341 HA 0.06 0.07 0.47 -0.75 4.34 4.19 1qh1A1 ARG 341 HB2 0.09 -0.06 0.23 -0.04 1.90 2.11 1qh1A1 ARG 341 HB3 0.05 0.10 0.14 -0.04 1.80 2.04 1qh1A1 ARG 341 HG2 0.04 -0.05 -0.16 -0.04 1.67 1.46 1qh1A1 ARG 341 HG3 0.06 0.05 -0.31 -0.04 1.67 1.43 1qh1A1 ARG 341 HD2 0.07 0.10 0.05 -0.04 3.22 3.39 1qh1A1 ARG 341 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 1qh1A1 PRO 342 HA 0.01 0.03 0.39 -0.51 4.44 4.36 1qh1A1 PRO 342 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.28 1qh1A1 PRO 342 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.03 1qh1A1 PRO 342 HG2 -0.02 0.16 0.07 -0.04 2.03 2.20 1qh1A1 PRO 342 HG3 0.00 -0.07 0.04 -0.04 2.03 1.96 1qh1A1 PRO 342 HD2 -0.01 0.18 -0.49 -0.04 3.68 3.31 1qh1A1 PRO 342 HD3 0.02 0.18 0.05 -0.04 3.65 3.86 1qh1A1 ARG 343 H 0.03 0.35 -0.49 -0.55 8.46 7.80 1qh1A1 ARG 343 HA 0.01 0.10 0.54 -0.75 4.34 4.23 1qh1A1 ARG 343 HB2 0.08 0.10 0.15 -0.04 1.90 2.19 1qh1A1 ARG 343 HB3 0.04 -0.05 0.14 -0.04 1.80 1.90 1qh1A1 ARG 343 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1qh1A1 ARG 343 HG3 -0.02 0.06 0.04 -0.04 1.67 1.71 1qh1A1 ARG 343 HD2 0.05 -0.02 0.04 -0.04 3.22 3.24 1qh1A1 ARG 343 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 1qh1A1 LEU 344 H 0.03 0.34 -0.17 -0.55 8.37 8.02 1qh1A1 LEU 344 HA 0.00 0.17 0.97 -0.75 4.35 4.73 1qh1A1 LEU 344 HB2 0.02 0.15 0.05 -0.04 1.64 1.83 1qh1A1 LEU 344 HB3 0.01 -0.13 -0.05 -0.04 1.64 1.42 1qh1A1 LEU 344 HG 0.03 0.04 -0.25 -0.04 1.64 1.42 1qh1A1 LEU 344 HD13 -0.10 -0.04 -0.10 -0.04 0.93 0.65 1qh1A1 LEU 344 HD23 -0.04 0.00 -0.26 -0.04 0.89 0.55 1qh1A1 GLU 345 H 0.02 0.39 0.16 -0.55 8.60 8.63 1qh1A1 GLU 345 HA 0.02 0.04 0.30 -0.75 4.29 3.90 1qh1A1 GLU 345 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 1qh1A1 GLU 345 HB3 0.03 0.06 0.13 -0.04 1.99 2.17 1qh1A1 GLU 345 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1qh1A1 GLU 345 HG3 0.01 0.08 0.11 -0.04 2.34 2.50 1qh1A1 GLY 346 H 0.01 0.63 0.28 -0.55 8.43 8.79 1qh1A1 GLY 346 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 1qh1A1 GLY 346 HA3 -0.01 0.11 0.54 -0.51 4.01 4.14 1qh1A1 ARG 347 H -0.01 0.42 -0.23 -0.55 8.46 8.09 1qh1A1 ARG 347 HA -0.04 0.09 0.60 -0.75 4.34 4.23 1qh1A1 ARG 347 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1qh1A1 ARG 347 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.68 1qh1A1 ARG 347 HG2 -0.02 0.14 -0.18 -0.04 1.67 1.57 1qh1A1 ARG 347 HG3 -0.03 0.01 0.02 -0.04 1.67 1.62 1qh1A1 ARG 347 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.18 1qh1A1 ARG 347 HD3 -0.05 -0.04 0.05 -0.04 3.22 3.13 1qh1A1 LYS 348 H -0.07 0.16 0.28 -0.55 8.42 8.24 1qh1A1 LYS 348 HA -0.08 0.26 0.88 -0.75 4.32 4.63 1qh1A1 LYS 348 HB2 -0.07 -0.05 0.18 -0.04 1.87 1.89 1qh1A1 LYS 348 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 1qh1A1 VAL 349 H -0.14 0.65 0.49 -0.55 8.24 8.69 1qh1A1 VAL 349 HA -0.19 0.41 1.13 -0.75 4.13 4.72 1qh1A1 VAL 349 HB -0.36 -0.07 -0.03 -0.04 2.12 1.62 1qh1A1 VAL 349 HG13 -0.55 -0.02 -0.30 -0.04 0.97 0.06 1qh1A1 VAL 349 HG23 -0.34 0.03 -0.28 -0.04 0.95 0.32 1qh1A1 LEU 350 H -0.18 0.60 0.41 -0.55 8.37 8.66 1qh1A1 LEU 350 HA -0.08 0.27 1.05 -0.75 4.35 4.84 1qh1A1 LEU 350 HB2 -0.08 0.05 -0.05 -0.04 1.64 1.52 1qh1A1 LEU 350 HB3 -0.13 0.01 0.11 -0.04 1.64 1.59 1qh1A1 LEU 350 HG 0.08 0.05 -0.08 -0.04 1.64 1.65 1qh1A1 LEU 350 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 1qh1A1 LEU 350 HD23 0.02 -0.04 -0.38 -0.04 0.89 0.45 1qh1A1 LEU 351 H -0.05 0.58 0.37 -0.55 8.37 8.71 1qh1A1 LEU 351 HA -0.08 0.26 1.04 -0.75 4.35 4.81 1qh1A1 LEU 351 HB2 -0.15 0.03 0.22 -0.04 1.64 1.69 1qh1A1 LEU 351 HB3 -0.14 -0.15 -0.01 -0.04 1.64 1.30 1qh1A1 LEU 351 HG -0.22 0.04 -0.28 -0.04 1.64 1.14 1qh1A1 LEU 351 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.69 1qh1A1 LEU 351 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.58 1qh1A1 TYR 352 H 0.04 0.67 0.24 -0.55 8.29 8.69 1qh1A1 TYR 352 HA -0.16 0.29 0.79 -0.75 4.56 4.73 1qh1A1 TYR 352 HB2 0.15 0.12 -0.20 -0.04 3.06 3.08 1qh1A1 TYR 352 HB3 0.12 -0.05 0.12 -0.04 2.98 3.13 1qh1A1 TYR 352 HD2 -0.03 -0.01 -0.10 -0.04 7.15 6.97 1qh1A1 TYR 352 HE2 0.09 -0.01 -0.16 -0.04 6.85 6.73 1qh1A1 MET 353 H -0.54 0.40 0.21 -0.55 8.47 8.00 1qh1A1 MET 353 HA -0.15 0.16 0.56 -0.75 4.52 4.34 1qh1A1 MET 353 HB2 -0.33 -0.04 0.04 -0.04 2.15 1.79 1qh1A1 MET 353 HB3 -0.57 -0.22 0.21 -0.04 2.03 1.41 1qh1A1 MET 353 HG2 -0.29 0.12 -0.15 -0.04 2.63 2.27 1qh1A1 MET 353 HG3 -0.22 -0.02 -0.12 -0.04 2.56 2.16 1qh1A1 MET 353 HE3 -0.08 -0.01 -0.27 -0.04 2.10 1.70 1qh1A1 GLY 354 H -0.34 0.10 0.18 -0.55 8.43 7.83 1qh1A1 GLY 354 HA2 -0.58 0.08 0.29 -0.51 4.01 3.30 1qh1A1 GLY 354 HA3 -0.34 0.05 0.28 -0.51 4.01 3.49 1qh1A1 GLY 355 H -0.21 -0.02 0.20 -0.55 8.43 7.86 1qh1A1 GLY 355 HA2 -0.30 0.19 0.60 -0.51 4.01 3.99 1qh1A1 GLY 355 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1qh1A1 LEU 356 H -0.04 -0.16 0.14 -0.55 8.37 7.76 1qh1A1 LEU 356 HA 0.00 0.34 1.03 -0.75 4.35 4.97 1qh1A1 LEU 356 HB2 -0.09 -0.05 -0.11 -0.04 1.64 1.36 1qh1A1 LEU 356 HB3 -0.04 -0.10 0.11 -0.04 1.64 1.57 1qh1A1 LEU 356 HG -0.25 -0.01 -0.33 -0.04 1.64 1.01 1qh1A1 LEU 356 HD13 -0.68 0.01 0.13 -0.04 0.93 0.35 1qh1A1 LEU 356 HD23 -0.23 -0.00 -0.08 -0.04 0.89 0.54 1qh1A1 ARG 357 H -0.07 -0.05 0.18 -0.55 8.46 7.96 1qh1A1 ARG 357 HA -0.04 0.05 0.28 -0.75 4.34 3.88 1qh1A1 ARG 357 HB2 -0.14 -0.09 0.15 -0.04 1.90 1.78 1qh1A1 ARG 357 HB3 -0.04 0.15 0.06 -0.04 1.80 1.93 1qh1A1 ARG 357 HG2 0.23 0.06 0.02 -0.04 1.67 1.93 1qh1A1 ARG 357 HG3 0.06 -0.17 0.12 -0.04 1.67 1.63 1qh1A1 ARG 357 HD2 -0.16 -0.08 0.13 -0.04 3.22 3.08 1qh1A1 ARG 357 HD3 0.12 0.22 0.10 -0.04 3.22 3.62 1qh1A1 PRO 358 HA -0.28 0.12 0.20 -0.51 4.44 3.97 1qh1A1 PRO 358 HB2 -1.50 0.04 -0.22 -0.04 2.28 0.56 1qh1A1 PRO 358 HB3 -0.67 0.19 -0.05 -0.04 2.02 1.45 1qh1A1 PRO 358 HG2 -0.78 0.07 -0.19 -0.04 2.03 1.09 1qh1A1 PRO 358 HG3 -0.45 -0.01 -0.06 -0.04 2.03 1.48 1qh1A1 PRO 358 HD2 -0.30 -0.00 -0.44 -0.04 3.68 2.90 1qh1A1 PRO 358 HD3 -0.28 -0.14 0.00 -0.04 3.65 3.19 1qh1A1 ARG 359 H -0.16 0.20 -0.28 -0.55 8.46 7.66 1qh1A1 ARG 359 HA -0.09 0.29 0.93 -0.75 4.34 4.71 1qh1A1 ARG 359 HB2 0.01 0.12 0.03 -0.04 1.90 2.02 1qh1A1 ARG 359 HB3 0.04 -0.03 -0.06 -0.04 1.80 1.71 1qh1A1 ARG 359 HG2 0.08 -0.04 0.05 -0.04 1.67 1.71 1qh1A1 ARG 359 HG3 0.14 -0.01 -0.18 -0.04 1.67 1.58 1qh1A1 ARG 359 HD2 0.02 0.26 -0.35 -0.04 3.22 3.11 1qh1A1 ARG 359 HD3 0.04 0.03 -0.19 -0.04 3.22 3.06 1qh1A1 HIS 360 H 0.01 0.27 -0.00 -0.55 8.41 8.15 1qh1A1 HIS 360 HA -0.06 0.13 0.10 -0.75 4.63 4.05 1qh1A1 HIS 360 HB2 -0.06 0.04 -0.11 -0.04 3.26 3.09 1qh1A1 HIS 360 HB3 -0.04 -0.06 -0.11 -0.04 3.20 2.95 1qh1A1 HIS 360 HD2 -0.35 -0.14 0.01 -0.04 6.97 6.45 1qh1A1 HIS 360 HE1 -0.14 0.07 -0.02 -0.04 7.75 7.62 1qh1A1 VAL 361 H -0.19 0.47 -0.19 -0.55 8.24 7.78 1qh1A1 VAL 361 HA -0.53 0.10 0.76 -0.75 4.13 3.71 1qh1A1 VAL 361 HB -0.38 0.00 0.06 -0.04 2.12 1.76 1qh1A1 VAL 361 HG13 -0.93 -0.03 -0.03 -0.04 0.97 -0.07 1qh1A1 VAL 361 HG23 0.07 0.10 -0.17 -0.04 0.95 0.91 1qh1A1 ILE 362 H -0.06 0.45 -0.34 -0.55 8.25 7.75 1qh1A1 ILE 362 HA 0.12 0.03 0.21 -0.75 4.18 3.79 1qh1A1 ILE 362 HB -0.03 0.12 0.16 -0.04 1.89 2.10 1qh1A1 ILE 362 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.38 1qh1A1 ILE 362 HG13 -0.05 -0.07 0.02 -0.04 1.21 1.06 1qh1A1 ILE 362 HG23 -0.00 0.06 -0.03 -0.04 0.93 0.92 1qh1A1 ILE 362 HD13 -0.05 0.04 0.05 -0.04 0.88 0.88 1qh1A1 GLY 363 H -0.06 0.19 -0.13 -0.55 8.43 7.89 1qh1A1 GLY 363 HA2 -0.02 0.10 0.38 -0.51 4.01 3.96 1qh1A1 GLY 363 HA3 -0.06 0.03 0.26 -0.51 4.01 3.73 1qh1A1 ALA 364 H -0.12 0.16 -0.29 -0.55 8.40 7.60 1qh1A1 ALA 364 HA -0.08 -0.04 0.54 -0.75 4.34 4.01 1qh1A1 ALA 364 HB3 -0.45 0.02 -0.14 -0.04 1.41 0.80 1qh1A1 TYR 365 H 0.09 0.40 -0.18 -0.55 8.29 8.05 1qh1A1 TYR 365 HA 0.22 0.06 0.37 -0.75 4.56 4.46 1qh1A1 TYR 365 HB2 0.02 0.08 0.04 -0.04 3.06 3.17 1qh1A1 TYR 365 HB3 0.03 0.03 -0.20 -0.04 2.98 2.79 1qh1A1 TYR 365 HD2 0.01 0.05 -0.19 -0.04 7.15 6.97 1qh1A1 TYR 365 HE2 -0.05 -0.03 -0.15 -0.04 6.85 6.57 1qh1A1 GLU 366 H 0.12 0.57 -0.05 -0.55 8.60 8.69 1qh1A1 GLU 366 HA 0.08 0.25 0.46 -0.75 4.29 4.31 1qh1A1 GLU 366 HB2 0.03 -0.00 0.18 -0.04 2.09 2.25 1qh1A1 GLU 366 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 1qh1A1 GLU 366 HG2 0.03 0.13 0.07 -0.04 2.34 2.53 1qh1A1 GLU 366 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1qh1A1 ASP 367 H 0.06 0.50 -0.18 -0.55 8.40 8.24 1qh1A1 ASP 367 HA 0.04 0.03 0.44 -0.75 4.63 4.39 1qh1A1 ASP 367 HB2 0.07 0.13 0.16 -0.04 2.71 3.04 1qh1A1 ASP 367 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 1qh1A1 LEU 368 H 0.17 0.32 -0.44 -0.55 8.37 7.88 1qh1A1 LEU 368 HA 0.13 0.12 0.82 -0.75 4.35 4.67 1qh1A1 LEU 368 HB2 0.11 0.05 0.07 -0.04 1.64 1.84 1qh1A1 LEU 368 HB3 0.05 0.01 0.09 -0.04 1.64 1.75 1qh1A1 LEU 368 HG 0.34 -0.03 -0.13 -0.04 1.64 1.77 1qh1A1 LEU 368 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 1qh1A1 LEU 368 HD23 0.06 0.01 -0.11 -0.04 0.89 0.80 1qh1A1 GLY 369 H 0.08 0.50 -0.40 -0.55 8.43 8.07 1qh1A1 GLY 369 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1qh1A1 GLY 369 HA3 0.04 0.03 0.45 -0.51 4.01 4.03 1qh1A1 MET 370 H 0.10 0.38 -0.20 -0.55 8.47 8.20 1qh1A1 MET 370 HA 0.02 0.19 0.55 -0.75 4.52 4.52 1qh1A1 MET 370 HB2 0.18 -0.17 -0.12 -0.04 2.15 1.99 1qh1A1 MET 370 HB3 0.01 0.03 -0.02 -0.04 2.03 2.00 1qh1A1 MET 370 HG2 0.04 0.28 -0.19 -0.04 2.63 2.71 1qh1A1 MET 370 HG3 0.11 -0.01 -0.24 -0.04 2.56 2.39 1qh1A1 MET 370 HE3 -0.03 0.04 -0.15 -0.04 2.10 1.92 1qh1A1 GLU 371 H -0.04 0.63 0.28 -0.55 8.60 8.93 1qh1A1 GLU 371 HA -0.01 0.13 0.85 -0.75 4.29 4.51 1qh1A1 GLU 371 HB2 -0.04 -0.01 0.00 -0.04 2.09 2.00 1qh1A1 GLU 371 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.86 1qh1A1 ILE 372 H -0.04 0.18 0.12 -0.55 8.25 7.95 1qh1A1 ILE 372 HA -0.13 0.17 0.84 -0.75 4.18 4.30 1qh1A1 ILE 372 HB -0.05 -0.01 0.18 -0.04 1.89 1.97 1qh1A1 ILE 372 HG12 -0.04 0.01 0.02 -0.04 1.49 1.44 1qh1A1 ILE 372 HG13 -0.06 -0.01 0.02 -0.04 1.21 1.12 1qh1A1 ILE 372 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1qh1A1 ILE 372 HD13 -0.21 -0.01 -0.18 -0.04 0.88 0.44 1qh1A1 ILE 373 H -0.09 0.56 0.34 -0.55 8.25 8.51 1qh1A1 ILE 373 HA -0.05 0.16 0.95 -0.75 4.18 4.49 1qh1A1 ILE 373 HB -0.05 0.00 0.08 -0.04 1.89 1.88 1qh1A1 ILE 373 HG12 -0.08 0.01 -0.11 -0.04 1.49 1.26 1qh1A1 ILE 373 HG13 -0.07 -0.02 -0.25 -0.04 1.21 0.83 1qh1A1 ILE 373 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1qh1A1 ILE 373 HD13 -0.07 0.01 -0.18 -0.04 0.88 0.60 1qh1A1 ALA 374 H -0.05 0.32 0.24 -0.55 8.40 8.36 1qh1A1 ALA 374 HA 0.03 0.26 0.50 -0.75 4.34 4.38 1qh1A1 ALA 374 HB3 0.04 0.02 0.02 -0.04 1.41 1.44 1qh1A1 ALA 375 H 0.09 0.72 0.32 -0.55 8.40 8.98 1qh1A1 ALA 375 HA -0.10 0.19 0.96 -0.75 4.34 4.63 1qh1A1 ALA 375 HB3 -0.15 -0.00 -0.05 -0.04 1.41 1.18 1qh1A1 GLY 376 H -0.32 0.57 0.40 -0.55 8.43 8.53 1qh1A1 GLY 376 HA2 -0.46 0.28 0.96 -0.51 4.01 4.28 1qh1A1 GLY 376 HA3 -1.28 0.01 0.31 -0.51 4.01 2.54 1qh1A1 TYR 377 H 0.08 0.53 0.38 -0.55 8.29 8.73 1qh1A1 TYR 377 HA -0.56 0.21 1.08 -0.75 4.56 4.54 1qh1A1 TYR 377 HB2 -0.14 0.02 0.02 -0.04 3.06 2.92 1qh1A1 TYR 377 HB3 -0.41 0.06 0.03 -0.04 2.98 2.61 1qh1A1 TYR 377 HD2 -0.39 -0.05 -0.40 -0.04 7.15 6.27 1qh1A1 TYR 377 HE2 -0.36 0.03 -0.43 -0.04 6.85 6.05 1qh1A1 GLU 378 H -0.46 0.56 0.52 -0.55 8.60 8.66 1qh1A1 GLU 378 HA 0.15 0.05 0.65 -0.75 4.29 4.39 1qh1A1 GLU 378 HB2 -0.23 -0.10 0.16 -0.04 2.09 1.87 1qh1A1 GLU 378 HB3 0.26 -0.05 -0.06 -0.04 1.99 2.10 1qh1A1 GLU 378 HG2 0.19 0.02 -0.06 -0.04 2.34 2.45 1qh1A1 GLU 378 HG3 -0.25 0.17 -0.11 -0.04 2.34 2.11 1qh1A1 PHE 379 H -0.56 0.44 0.21 -0.55 8.34 7.88 1qh1A1 PHE 379 HA 0.13 0.29 0.87 -0.75 4.62 5.16 1qh1A1 PHE 379 HB2 0.07 -0.08 0.14 -0.04 3.15 3.24 1qh1A1 PHE 379 HB3 0.07 0.03 -0.12 -0.04 3.06 3.00 1qh1A1 PHE 379 HD2 0.05 0.04 -0.19 -0.04 7.28 7.14 1qh1A1 PHE 379 HE2 0.11 0.02 -0.12 -0.04 7.38 7.35 1qh1A1 PHE 379 HZ 0.09 -0.01 -0.13 -0.04 7.32 7.23 1qh1A1 ALA 380 H -0.12 0.07 0.05 -0.55 8.40 7.85 1qh1A1 ALA 380 HA -0.04 -0.00 0.47 -0.75 4.34 4.02 1qh1A1 ALA 380 HB3 -0.90 0.01 0.03 -0.04 1.41 0.51 1qh1A1 HIS 381 H -0.01 0.06 0.17 -0.55 8.41 8.08 1qh1A1 HIS 381 HA 0.11 0.27 0.70 -0.75 4.63 4.96 1qh1A1 HIS 381 HB2 0.05 -0.09 0.04 -0.04 3.26 3.23 1qh1A1 HIS 381 HB3 0.08 0.02 0.11 -0.04 3.20 3.36 1qh1A1 HIS 381 HD2 0.13 0.15 -0.38 -0.04 6.97 6.82 1qh1A1 HIS 381 HE1 0.16 0.02 -0.03 -0.04 7.75 7.85 1qh1A1 ASN 382 H 0.16 0.27 0.08 -0.55 8.53 8.49 1qh1A1 ASN 382 HA 0.30 0.10 0.10 -0.75 4.76 4.51 1qh1A1 ASN 382 HB2 0.07 0.02 0.14 -0.04 2.88 3.07 1qh1A1 ASN 382 HB3 0.07 0.02 0.03 -0.04 2.79 2.87 1qh1A1 ASN 382 HD21 -0.05 0.51 0.09 -0.04 7.03 7.53 1qh1A1 ASN 382 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 1qh1A1 ASP 383 H 0.13 0.08 -0.22 -0.55 8.40 7.85 1qh1A1 ASP 383 HA 0.03 0.13 0.36 -0.75 4.63 4.39 1qh1A1 ASP 383 HB2 0.04 0.09 0.06 -0.04 2.71 2.86 1qh1A1 ASP 383 HB3 0.09 0.06 0.06 -0.04 2.70 2.87 1qh1A1 ASP 384 H -0.01 0.22 -0.35 -0.55 8.40 7.71 1qh1A1 ASP 384 HA -0.17 0.12 0.61 -0.75 4.63 4.44 1qh1A1 ASP 384 HB2 -0.56 0.13 0.10 -0.04 2.71 2.35 1qh1A1 ASP 384 HB3 -0.73 0.02 -0.04 -0.04 2.70 1.91 1qh1A1 TYR 385 H -0.01 0.29 -0.16 -0.55 8.29 7.85 1qh1A1 TYR 385 HA 0.02 0.04 0.29 -0.75 4.56 4.15 1qh1A1 TYR 385 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 1qh1A1 TYR 385 HB3 0.01 0.06 -0.10 -0.04 2.98 2.91 1qh1A1 TYR 385 HD2 0.02 0.02 -0.33 -0.04 7.15 6.81 1qh1A1 TYR 385 HE2 0.06 0.07 -0.28 -0.04 6.85 6.66 1qh1A1 ASP 386 H 0.06 0.53 -0.09 -0.55 8.40 8.36 1qh1A1 ASP 386 HA 0.03 -0.02 0.23 -0.75 4.63 4.12 1qh1A1 ASP 386 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1qh1A1 ASP 386 HB3 -0.01 0.14 0.03 -0.04 2.70 2.82 1qh1A1 ARG 387 H -0.07 0.28 -0.33 -0.55 8.46 7.80 1qh1A1 ARG 387 HA -0.06 0.10 0.38 -0.75 4.34 4.02 1qh1A1 ARG 387 HB2 -0.12 0.01 0.11 -0.04 1.90 1.86 1qh1A1 ARG 387 HB3 -0.09 -0.05 0.07 -0.04 1.80 1.69 1qh1A1 ARG 387 HG2 -0.17 0.00 0.04 -0.04 1.67 1.50 1qh1A1 ARG 387 HG3 -0.17 0.03 0.06 -0.04 1.67 1.55 1qh1A1 ARG 387 HD2 -0.41 0.02 -0.03 -0.04 3.22 2.76 1qh1A1 ARG 387 HD3 -0.37 -0.09 0.02 -0.04 3.22 2.74 1qh1A1 THR 388 H 0.00 0.38 -0.57 -0.55 8.28 7.55 1qh1A1 THR 388 HA 0.01 0.03 0.58 -0.75 4.39 4.26 1qh1A1 THR 388 HB 0.09 0.14 0.04 -0.04 4.32 4.55 1qh1A1 THR 388 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.03 1qh1A1 LEU 389 H 0.02 0.36 -0.15 -0.55 8.37 8.06 1qh1A1 LEU 389 HA 0.02 -0.06 0.02 -0.75 4.35 3.58 1qh1A1 LEU 389 HB2 0.01 0.19 0.05 -0.04 1.64 1.85 1qh1A1 LEU 389 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 1qh1A1 LEU 389 HG 0.05 0.15 -0.05 -0.04 1.64 1.75 1qh1A1 LEU 389 HD13 0.02 -0.00 -0.47 -0.04 0.93 0.44 1qh1A1 LEU 389 HD23 0.05 -0.05 -0.14 -0.04 0.89 0.71 1qh1A1 PRO 390 HA -0.01 0.12 0.41 -0.51 4.44 4.45 1qh1A1 PRO 390 HB2 -0.02 -0.01 -0.08 -0.04 2.28 2.13 1qh1A1 PRO 390 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1qh1A1 PRO 390 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.96 1qh1A1 PRO 390 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1qh1A1 PRO 390 HD2 -0.01 0.17 -0.67 -0.04 3.68 3.13 1qh1A1 PRO 390 HD3 -0.01 0.22 0.03 -0.04 3.65 3.85 1qh1A1 ASP 391 H -0.01 0.50 -0.29 -0.55 8.40 8.05 1qh1A1 ASP 391 HA -0.01 0.19 0.87 -0.75 4.63 4.93 1qh1A1 ASP 391 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 1qh1A1 ASP 391 HB3 -0.02 -0.11 0.16 -0.04 2.70 2.69 1qh1A1 LEU 392 H -0.00 0.43 -0.23 -0.55 8.37 8.02 1qh1A1 LEU 392 HA -0.01 0.14 0.98 -0.75 4.35 4.70 1qh1A1 LEU 392 HB2 0.00 0.04 -0.09 -0.04 1.64 1.55 1qh1A1 LEU 392 HB3 -0.00 0.02 -0.13 -0.04 1.64 1.49 1qh1A1 LEU 392 HG 0.00 0.15 -0.29 -0.04 1.64 1.47 1qh1A1 LEU 392 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.65 1qh1A1 LEU 392 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 1qh1A1 LYS 393 H -0.01 0.14 0.12 -0.55 8.42 8.12 1qh1A1 LYS 393 HA -0.01 0.11 0.50 -0.75 4.32 4.17 1qh1A1 LYS 393 HB2 -0.02 0.04 0.08 -0.04 1.87 1.94 1qh1A1 LYS 393 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1qh1A1 LYS 393 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.45 1qh1A1 LYS 393 HG3 -0.01 0.03 0.03 -0.04 1.46 1.46 1qh1A1 LYS 393 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1qh1A1 LYS 393 HD3 -0.01 0.03 -0.14 -0.04 1.68 1.52 1qh1A1 LYS 393 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1qh1A1 LYS 393 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1qh1A1 GLU 394 H -0.01 0.09 0.15 -0.55 8.60 8.28 1qh1A1 GLU 394 HA -0.01 0.09 0.21 -0.75 4.29 3.83 1qh1A1 GLU 394 HB2 -0.01 0.03 0.19 -0.04 2.09 2.26 1qh1A1 GLU 394 HB3 -0.01 -0.03 0.17 -0.04 1.99 2.07 1qh1A1 GLU 394 HG2 -0.01 -0.10 -0.09 -0.04 2.34 2.10 1qh1A1 GLU 394 HG3 -0.01 0.08 0.19 -0.04 2.34 2.56 1qh1A1 GLY 395 H -0.01 0.73 0.28 -0.55 8.43 8.88 1qh1A1 GLY 395 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1qh1A1 GLY 395 HA3 -0.01 -0.08 0.41 -0.51 4.01 3.81 1qh1A1 THR 396 H -0.01 0.45 -0.28 -0.55 8.28 7.89 1qh1A1 THR 396 HA -0.02 0.15 0.50 -0.75 4.39 4.26 1qh1A1 THR 396 HB -0.00 -0.11 -0.07 -0.04 4.32 4.10 1qh1A1 THR 396 HG23 -0.01 0.02 -0.41 -0.04 1.22 0.78 1qh1A1 LEU 397 H -0.04 0.37 0.26 -0.55 8.37 8.42 1qh1A1 LEU 397 HA -0.03 0.22 0.69 -0.75 4.35 4.48 1qh1A1 LEU 397 HB2 -0.15 0.04 0.18 -0.04 1.64 1.67 1qh1A1 LEU 397 HB3 -0.11 -0.02 0.28 -0.04 1.64 1.74 1qh1A1 LEU 397 HG -0.11 -0.07 -0.31 -0.04 1.64 1.11 1qh1A1 LEU 397 HD13 -0.22 0.05 -0.01 -0.04 0.93 0.71 1qh1A1 LEU 397 HD23 -1.10 -0.02 -0.05 -0.04 0.89 -0.32 1qh1A1 LEU 398 H 0.07 0.72 0.34 -0.55 8.37 8.96 1qh1A1 LEU 398 HA 0.13 0.31 1.06 -0.75 4.35 5.09 1qh1A1 LEU 398 HB2 0.08 0.01 -0.24 -0.04 1.64 1.45 1qh1A1 LEU 398 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 1qh1A1 LEU 398 HG 0.23 -0.03 -0.23 -0.04 1.64 1.58 1qh1A1 LEU 398 HD13 0.17 0.04 -0.06 -0.04 0.93 1.04 1qh1A1 LEU 398 HD23 0.18 -0.02 -0.17 -0.04 0.89 0.84 1qh1A1 PHE 399 H -0.09 0.39 0.42 -0.55 8.34 8.51 1qh1A1 PHE 399 HA 0.08 0.38 1.08 -0.75 4.62 5.40 1qh1A1 PHE 399 HB2 0.21 0.04 0.09 -0.04 3.15 3.45 1qh1A1 PHE 399 HB3 0.04 0.06 -0.19 -0.04 3.06 2.92 1qh1A1 PHE 399 HD2 0.12 0.03 -0.34 -0.04 7.28 7.04 1qh1A1 PHE 399 HE2 -0.08 -0.05 -0.25 -0.04 7.38 6.96 1qh1A1 PHE 399 HZ 0.13 0.01 -0.21 -0.04 7.32 7.21 1qh1A1 ASP 400 H 0.38 0.61 0.32 -0.55 8.40 9.16 1qh1A1 ASP 400 HA 0.33 0.03 1.17 -0.75 4.63 5.41 1qh1A1 ASP 400 HB2 -0.05 -0.05 -0.13 -0.04 2.71 2.44 1qh1A1 ASP 400 HB3 0.23 0.19 0.24 -0.04 2.70 3.33 1qh1A1 ASP 401 H 0.34 0.61 0.42 -0.55 8.40 9.23 1qh1A1 ASP 401 HA 0.33 -0.07 0.50 -0.75 4.63 4.63 1qh1A1 ASP 401 HB2 0.20 0.05 0.13 -0.04 2.71 3.05 1qh1A1 ASP 401 HB3 0.09 0.11 -0.06 -0.04 2.70 2.80 1qh1A1 ALA 402 H 0.47 -0.01 -0.03 -0.55 8.40 8.29 1qh1A1 ALA 402 HA 0.17 0.17 0.35 -0.75 4.34 4.28 1qh1A1 ALA 402 HB3 0.11 -0.00 -0.08 -0.04 1.41 1.40 1qh1A1 SER 403 H 0.11 0.14 0.17 -0.55 8.46 8.34 1qh1A1 SER 403 HA 0.09 0.16 0.43 -0.75 4.49 4.41 1qh1A1 SER 403 HB2 0.09 0.32 0.13 -0.04 3.95 4.45 1qh1A1 SER 403 HB3 0.16 0.02 0.05 -0.04 3.93 4.11 1qh1A1 SER 404 H 0.06 0.48 0.26 -0.55 8.46 8.71 1qh1A1 SER 404 HA 0.03 0.01 0.27 -0.75 4.49 4.04 1qh1A1 SER 404 HB2 0.03 0.06 0.15 -0.04 3.95 4.14 1qh1A1 SER 404 HB3 0.02 0.03 0.20 -0.04 3.93 4.14 1qh1A1 TYR 405 H 0.11 0.18 -0.08 -0.55 8.29 7.95 1qh1A1 TYR 405 HA -0.08 0.08 0.32 -0.75 4.56 4.13 1qh1A1 TYR 405 HB2 -0.12 0.03 0.09 -0.04 3.06 3.02 1qh1A1 TYR 405 HB3 -0.13 -0.08 0.04 -0.04 2.98 2.77 1qh1A1 TYR 405 HD2 -0.12 -0.03 -0.16 -0.04 7.15 6.79 1qh1A1 TYR 405 HE2 -0.09 0.11 -0.00 -0.04 6.85 6.82 1qh1A1 GLU 406 H 0.08 0.02 -0.31 -0.55 8.60 7.85 1qh1A1 GLU 406 HA -0.33 0.12 0.39 -0.75 4.29 3.71 1qh1A1 GLU 406 HB2 -0.08 -0.09 0.13 -0.04 2.09 2.01 1qh1A1 GLU 406 HB3 -0.57 0.04 -0.03 -0.04 1.99 1.39 1qh1A1 GLU 406 HG2 0.01 0.10 -0.05 -0.04 2.34 2.36 1qh1A1 GLU 406 HG3 0.30 -0.04 -0.03 -0.04 2.34 2.53 1qh1A1 LEU 407 H -0.11 0.62 -0.11 -0.55 8.37 8.22 1qh1A1 LEU 407 HA -0.13 0.01 0.26 -0.75 4.35 3.73 1qh1A1 LEU 407 HB2 0.11 0.08 0.05 -0.04 1.64 1.84 1qh1A1 LEU 407 HB3 0.18 -0.02 -0.08 -0.04 1.64 1.68 1qh1A1 LEU 407 HG -0.14 0.05 -0.13 -0.04 1.64 1.37 1qh1A1 LEU 407 HD13 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1qh1A1 LEU 407 HD23 -0.29 -0.02 -0.12 -0.04 0.89 0.42 1qh1A1 GLU 408 H -0.02 0.65 -0.14 -0.55 8.60 8.53 1qh1A1 GLU 408 HA 0.32 0.01 0.37 -0.75 4.29 4.23 1qh1A1 GLU 408 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 1qh1A1 GLU 408 HB3 -0.16 0.10 0.15 -0.04 1.99 2.04 1qh1A1 GLU 408 HG2 -0.08 0.03 -0.13 -0.04 2.34 2.12 1qh1A1 GLU 408 HG3 0.02 -0.01 0.01 -0.04 2.34 2.33 1qh1A1 ALA 409 H -0.32 0.59 -0.13 -0.55 8.40 7.99 1qh1A1 ALA 409 HA -0.16 0.03 0.31 -0.75 4.34 3.77 1qh1A1 ALA 409 HB3 -0.37 0.01 0.10 -0.04 1.41 1.11 1qh1A1 PHE 410 H -0.26 0.52 -0.11 -0.55 8.34 7.94 1qh1A1 PHE 410 HA -0.12 0.02 0.40 -0.75 4.62 4.17 1qh1A1 PHE 410 HB2 -0.23 0.05 0.09 -0.04 3.15 3.02 1qh1A1 PHE 410 HB3 -0.22 -0.04 -0.03 -0.04 3.06 2.74 1qh1A1 PHE 410 HD2 -0.50 -0.04 -0.14 -0.04 7.28 6.56 1qh1A1 PHE 410 HE2 -0.46 -0.03 -0.14 -0.04 7.38 6.71 1qh1A1 PHE 410 HZ -0.14 0.02 -0.08 -0.04 7.32 7.08 1qh1A1 VAL 411 H -0.00 0.60 -0.10 -0.55 8.24 8.18 1qh1A1 VAL 411 HA -0.07 -0.01 0.40 -0.75 4.13 3.69 1qh1A1 VAL 411 HB -0.00 0.07 0.11 -0.04 2.12 2.26 1qh1A1 VAL 411 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.69 1qh1A1 VAL 411 HG23 -0.53 -0.02 -0.04 -0.04 0.95 0.31 1qh1A1 LYS 412 H 0.00 0.61 -0.05 -0.55 8.42 8.44 1qh1A1 LYS 412 HA 0.00 0.06 0.47 -0.75 4.32 4.10 1qh1A1 LYS 412 HB2 -0.03 0.04 0.11 -0.04 1.87 1.94 1qh1A1 LYS 412 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 1qh1A1 LYS 412 HG2 0.02 0.00 0.04 -0.04 1.46 1.47 1qh1A1 LYS 412 HG3 0.01 0.16 0.06 -0.04 1.46 1.64 1qh1A1 LYS 412 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 1qh1A1 LYS 412 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1qh1A1 LYS 412 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1qh1A1 LYS 412 HE3 -0.06 -0.04 -0.10 -0.04 2.99 2.75 1qh1A1 ALA 413 H 0.01 0.40 -0.22 -0.55 8.40 8.04 1qh1A1 ALA 413 HA -0.00 0.07 0.58 -0.75 4.34 4.23 1qh1A1 ALA 413 HB3 0.03 -0.03 0.06 -0.04 1.41 1.42 1qh1A1 LEU 414 H -0.01 0.64 0.05 -0.55 8.37 8.51 1qh1A1 LEU 414 HA -0.03 0.03 0.55 -0.75 4.35 4.15 1qh1A1 LEU 414 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 1qh1A1 LEU 414 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.37 1qh1A1 LEU 414 HG -0.04 0.00 0.04 -0.04 1.64 1.59 1qh1A1 LEU 414 HD13 -0.13 -0.04 -0.08 -0.04 0.93 0.63 1qh1A1 LEU 414 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1qh1A1 LYS 415 H -0.03 0.42 -0.20 -0.55 8.42 8.06 1qh1A1 LYS 415 HA -0.04 0.11 0.27 -0.75 4.32 3.90 1qh1A1 LYS 415 HB2 -0.03 0.03 -0.21 -0.04 1.87 1.62 1qh1A1 LYS 415 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 1qh1A1 LYS 415 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1qh1A1 LYS 415 HG3 -0.02 0.06 -0.36 -0.04 1.46 1.11 1qh1A1 PRO 416 HA -0.09 0.01 0.27 -0.51 4.44 4.12 1qh1A1 PRO 416 HB2 -0.14 0.08 -0.09 -0.04 2.28 2.09 1qh1A1 PRO 416 HB3 -0.11 -0.10 -0.13 -0.04 2.02 1.64 1qh1A1 PRO 416 HG2 -0.14 0.05 -0.12 -0.04 2.03 1.79 1qh1A1 PRO 416 HG3 -0.14 -0.10 -0.07 -0.04 2.03 1.68 1qh1A1 PRO 416 HD2 -0.08 0.22 0.14 -0.04 3.68 3.92 1qh1A1 PRO 416 HD3 -0.08 0.01 -0.11 -0.04 3.65 3.43 1qh1A1 ASP 417 H -0.11 0.26 0.37 -0.55 8.40 8.38 1qh1A1 ASP 417 HA -0.13 0.18 0.65 -0.75 4.63 4.57 1qh1A1 ASP 417 HB2 -0.10 -0.05 0.19 -0.04 2.71 2.72 1qh1A1 ASP 417 HB3 -0.11 0.05 0.15 -0.04 2.70 2.75 1qh1A1 LEU 418 H -0.15 0.28 0.11 -0.55 8.37 8.06 1qh1A1 LEU 418 HA -0.21 0.33 0.65 -0.75 4.35 4.37 1qh1A1 LEU 418 HB2 -0.15 0.13 -0.23 -0.04 1.64 1.35 1qh1A1 LEU 418 HB3 -0.16 -0.07 -0.11 -0.04 1.64 1.25 1qh1A1 LEU 418 HG -0.16 -0.10 -0.43 -0.04 1.64 0.91 1qh1A1 LEU 418 HD13 -0.11 0.04 -0.25 -0.04 0.93 0.57 1qh1A1 LEU 418 HD23 -0.04 -0.02 -0.17 -0.04 0.89 0.63 1qh1A1 ILE 419 H -0.19 0.69 0.24 -0.55 8.25 8.45 1qh1A1 ILE 419 HA -0.21 0.24 1.05 -0.75 4.18 4.51 1qh1A1 ILE 419 HB -0.09 0.03 0.02 -0.04 1.89 1.82 1qh1A1 ILE 419 HG12 -0.24 -0.04 -0.06 -0.04 1.49 1.11 1qh1A1 ILE 419 HG13 -0.18 0.06 -0.41 -0.04 1.21 0.63 1qh1A1 ILE 419 HG23 -0.21 -0.06 -0.28 -0.04 0.93 0.34 1qh1A1 ILE 419 HD13 -0.43 0.01 -0.13 -0.04 0.88 0.29 1qh1A1 GLY 420 H -0.21 0.69 0.35 -0.55 8.43 8.72 1qh1A1 GLY 420 HA2 -0.36 0.37 0.94 -0.51 4.01 4.44 1qh1A1 GLY 420 HA3 -0.10 -0.04 0.37 -0.51 4.01 3.73 1qh1A1 SER 421 H -0.31 0.43 0.24 -0.55 8.46 8.28 1qh1A1 SER 421 HA 0.14 0.29 0.56 -0.75 4.49 4.72 1qh1A1 SER 421 HB2 0.17 0.18 -0.15 -0.04 3.95 4.11 1qh1A1 SER 421 HB3 0.52 0.02 -0.05 -0.04 3.93 4.38 1qh1A1 GLY 422 H 0.41 0.19 0.16 -0.55 8.43 8.64 1qh1A1 GLY 422 HA2 0.23 0.06 0.84 -0.51 4.01 4.64 1qh1A1 GLY 422 HA3 0.04 0.02 0.35 -0.51 4.01 3.92 1qh1A1 ILE 423 H -0.05 0.16 0.21 -0.55 8.25 8.02 1qh1A1 ILE 423 HA -0.06 0.14 0.34 -0.75 4.18 3.84 1qh1A1 ILE 423 HB 0.03 -0.03 0.17 -0.04 1.89 2.01 1qh1A1 ILE 423 HG12 0.13 0.09 0.03 -0.04 1.49 1.69 1qh1A1 ILE 423 HG13 0.12 0.04 -0.03 -0.04 1.21 1.30 1qh1A1 ILE 423 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1qh1A1 ILE 423 HD13 0.16 0.01 0.05 -0.04 0.88 1.06 1qh1A1 LYS 424 H 0.02 0.02 -0.09 -0.55 8.42 7.83 1qh1A1 LYS 424 HA 0.02 0.21 0.56 -0.75 4.32 4.36 1qh1A1 LYS 424 HB2 0.06 -0.03 0.03 -0.04 1.87 1.89 1qh1A1 LYS 424 HB3 0.03 0.10 0.10 -0.04 1.79 1.98 1qh1A1 LYS 424 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 1qh1A1 LYS 424 HG3 0.02 -0.15 0.06 -0.04 1.46 1.35 1qh1A1 LYS 424 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 1qh1A1 LYS 424 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 1qh1A1 LYS 424 HE2 0.08 -0.04 0.04 -0.04 2.99 3.03 1qh1A1 LYS 424 HE3 0.07 0.14 0.03 -0.04 2.99 3.18 1qh1A1 GLU 425 H 0.06 0.12 -0.41 -0.55 8.60 7.83 1qh1A1 GLU 425 HA -0.06 0.19 0.58 -0.75 4.29 4.25 1qh1A1 GLU 425 HB2 0.43 0.00 0.07 -0.04 2.09 2.54 1qh1A1 GLU 425 HB3 0.64 0.11 -0.04 -0.04 1.99 2.66 1qh1A1 GLU 425 HG2 0.42 0.05 -0.02 -0.04 2.34 2.75 1qh1A1 GLU 425 HG3 0.27 0.12 -0.10 -0.04 2.34 2.58 1qh1A1 LYS 426 H -0.37 0.21 -0.10 -0.55 8.42 7.60 1qh1A1 LYS 426 HA -2.62 0.06 0.09 -0.75 4.32 1.09 1qh1A1 LYS 426 HB2 -0.58 -0.08 -0.05 -0.04 1.87 1.12 1qh1A1 LYS 426 HB3 -0.96 0.05 0.08 -0.04 1.79 0.92 1qh1A1 LYS 426 HG2 -0.96 0.05 -0.34 -0.04 1.46 0.17 1qh1A1 LYS 426 HG3 -0.50 0.06 -0.14 -0.04 1.46 0.83 1qh1A1 LYS 426 HD2 -0.05 -0.15 -0.09 -0.04 1.69 1.36 1qh1A1 LYS 426 HD3 -0.51 -0.01 -0.04 -0.04 1.68 1.07 1qh1A1 LYS 426 HE2 0.17 -0.01 -0.03 -0.04 2.99 3.08 1qh1A1 LYS 426 HE3 0.05 0.05 -0.06 -0.04 2.99 2.98 1qh1A1 TYR 427 H -0.36 0.16 -0.14 -0.55 8.29 7.40 1qh1A1 TYR 427 HA -0.08 0.13 0.48 -0.75 4.56 4.34 1qh1A1 TYR 427 HB2 -0.08 0.02 0.07 -0.04 3.06 3.03 1qh1A1 TYR 427 HB3 -0.05 0.06 0.09 -0.04 2.98 3.04 1qh1A1 TYR 427 HD2 -0.02 0.05 -0.00 -0.04 7.15 7.14 1qh1A1 TYR 427 HE2 0.04 0.01 -0.01 -0.04 6.85 6.86 1qh1A1 ILE 428 H -0.22 0.13 -0.33 -0.55 8.25 7.27 1qh1A1 ILE 428 HA -0.13 0.09 0.31 -0.75 4.18 3.69 1qh1A1 ILE 428 HB -0.72 0.07 0.12 -0.04 1.89 1.33 1qh1A1 ILE 428 HG12 -0.17 0.01 0.00 -0.04 1.49 1.29 1qh1A1 ILE 428 HG13 -0.15 -0.09 0.01 -0.04 1.21 0.94 1qh1A1 ILE 428 HG23 -0.54 0.01 -0.15 -0.04 0.93 0.20 1qh1A1 ILE 428 HD13 -0.21 -0.01 0.06 -0.04 0.88 0.69 1qh1A1 PHE 429 H -0.30 0.40 -0.09 -0.55 8.34 7.79 1qh1A1 PHE 429 HA 0.04 0.06 0.31 -0.75 4.62 4.29 1qh1A1 PHE 429 HB2 0.17 0.02 -0.01 -0.04 3.15 3.28 1qh1A1 PHE 429 HB3 0.14 0.09 -0.04 -0.04 3.06 3.21 1qh1A1 PHE 429 HD2 0.14 0.03 -0.10 -0.04 7.28 7.31 1qh1A1 PHE 429 HE2 0.06 -0.06 -0.10 -0.04 7.38 7.24 1qh1A1 PHE 429 HZ 0.00 -0.10 -0.28 -0.04 7.32 6.91 1qh1A1 GLN 430 H 0.07 0.36 -0.19 -0.55 8.47 8.16 1qh1A1 GLN 430 HA 0.48 0.19 0.43 -0.75 4.36 4.71 1qh1A1 GLN 430 HB2 0.18 -0.02 0.09 -0.04 2.15 2.35 1qh1A1 GLN 430 HB3 0.28 -0.01 -0.04 -0.04 2.02 2.21 1qh1A1 GLN 430 HG2 0.63 0.05 0.02 -0.04 2.40 3.06 1qh1A1 GLN 430 HG3 0.14 0.12 0.05 -0.04 2.39 2.66 1qh1A1 GLN 430 HE21 0.29 -0.06 -0.04 -0.04 6.97 7.11 1qh1A1 GLN 430 HE22 0.23 0.05 -0.04 -0.04 7.69 7.89 1qh1A1 LYS 431 H 0.10 0.32 -0.29 -0.55 8.42 7.99 1qh1A1 LYS 431 HA 0.10 0.05 0.41 -0.75 4.32 4.12 1qh1A1 LYS 431 HB2 0.02 0.13 0.14 -0.04 1.87 2.12 1qh1A1 LYS 431 HB3 0.03 -0.04 0.02 -0.04 1.79 1.75 1qh1A1 LYS 431 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 1qh1A1 LYS 431 HG3 0.06 0.10 0.10 -0.04 1.46 1.68 1qh1A1 LYS 431 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1qh1A1 LYS 431 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1qh1A1 LYS 431 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1qh1A1 LYS 431 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1qh1A1 MET 432 H 0.12 0.26 -0.31 -0.55 8.47 7.99 1qh1A1 MET 432 HA 0.08 0.05 0.58 -0.75 4.52 4.48 1qh1A1 MET 432 HB2 0.21 0.07 0.10 -0.04 2.15 2.49 1qh1A1 MET 432 HB3 0.12 0.00 0.09 -0.04 2.03 2.20 1qh1A1 MET 432 HG2 0.05 -0.02 0.00 -0.04 2.63 2.62 1qh1A1 MET 432 HG3 0.04 0.14 0.02 -0.04 2.56 2.72 1qh1A1 MET 432 HE3 0.13 0.03 -0.02 -0.04 2.10 2.19 1qh1A1 GLY 433 H 0.25 0.37 -0.55 -0.55 8.43 7.96 1qh1A1 GLY 433 HA2 0.47 0.01 0.24 -0.51 4.01 4.23 1qh1A1 GLY 433 HA3 0.18 0.04 0.55 -0.51 4.01 4.27 1qh1A1 VAL 434 H 0.12 0.36 -0.10 -0.55 8.24 8.06 1qh1A1 VAL 434 HA -0.31 0.33 0.81 -0.75 4.13 4.20 1qh1A1 VAL 434 HB 0.06 -0.16 -0.04 -0.04 2.12 1.93 1qh1A1 VAL 434 HG13 -0.15 0.07 -0.28 -0.04 0.97 0.57 1qh1A1 VAL 434 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 1qh1A1 PRO 435 HA -0.87 -0.05 0.51 -0.51 4.44 3.52 1qh1A1 PRO 435 HB2 -0.39 -0.04 0.10 -0.04 2.28 1.91 1qh1A1 PRO 435 HB3 -0.46 0.05 -0.12 -0.04 2.02 1.45 1qh1A1 PRO 435 HG2 -0.64 0.15 0.25 -0.04 2.03 1.76 1qh1A1 PRO 435 HG3 -2.29 0.02 0.15 -0.04 2.03 -0.14 1qh1A1 PRO 435 HD2 -0.48 0.31 0.27 -0.04 3.68 3.73 1qh1A1 PRO 435 HD3 -0.83 0.32 0.30 -0.04 3.65 3.40 1qh1A1 PHE 436 H 0.27 0.19 0.15 -0.55 8.34 8.39 1qh1A1 PHE 436 HA -0.00 0.26 1.02 -0.75 4.62 5.14 1qh1A1 PHE 436 HB2 0.11 0.21 -0.21 -0.04 3.15 3.21 1qh1A1 PHE 436 HB3 0.14 -0.06 0.05 -0.04 3.06 3.15 1qh1A1 PHE 436 HD2 0.12 0.03 -0.39 -0.04 7.28 7.00 1qh1A1 PHE 436 HE2 0.17 -0.11 -0.37 -0.04 7.38 7.04 1qh1A1 PHE 436 HZ 0.13 -0.22 -0.33 -0.04 7.32 6.86 1qh1A1 ARG 437 H -0.40 0.73 0.31 -0.55 8.46 8.55 1qh1A1 ARG 437 HA 0.17 0.23 0.94 -0.75 4.34 4.92 1qh1A1 ARG 437 HB2 0.00 -0.03 0.03 -0.04 1.90 1.87 1qh1A1 ARG 437 HB3 0.14 -0.03 -0.11 -0.04 1.80 1.76 1qh1A1 ARG 437 HG2 0.02 0.03 -0.30 -0.04 1.67 1.37 1qh1A1 ARG 437 HG3 -0.01 -0.00 -0.18 -0.04 1.67 1.44 1qh1A1 ARG 437 HD2 0.14 0.12 0.03 -0.04 3.22 3.47 1qh1A1 ARG 437 HD3 0.07 0.16 -0.08 -0.04 3.22 3.32 1qh1A1 GLN 438 H 0.21 0.22 0.02 -0.55 8.47 8.38 1qh1A1 GLN 438 HA 0.27 0.24 0.75 -0.75 4.36 4.87 1qh1A1 GLN 438 HB2 0.04 -0.03 0.18 -0.04 2.15 2.31 1qh1A1 GLN 438 HB3 0.07 -0.31 0.11 -0.04 2.02 1.85 1qh1A1 GLN 438 HG2 0.28 -0.00 -0.13 -0.04 2.40 2.50 1qh1A1 GLN 438 HG3 0.20 0.18 -0.02 -0.04 2.39 2.71 1qh1A1 GLN 438 HE21 0.04 0.09 -0.01 -0.04 6.97 7.05 1qh1A1 GLN 438 HE22 0.02 0.14 -0.00 -0.04 7.69 7.80 1qh1A1 MET 439 H 0.17 0.70 0.37 -0.55 8.47 9.16 1qh1A1 MET 439 HA 0.57 0.22 0.74 -0.75 4.52 5.30 1qh1A1 MET 439 HB2 0.08 0.00 -0.03 -0.04 2.15 2.17 1qh1A1 MET 439 HB3 0.27 -0.07 0.09 -0.04 2.03 2.29 1qh1A1 MET 439 HG2 0.12 0.17 -0.17 -0.04 2.63 2.71 1qh1A1 MET 439 HG3 0.20 0.03 -0.07 -0.04 2.56 2.69 1qh1A1 MET 439 HE3 0.41 -0.01 -0.07 -0.04 2.10 2.39 1qh1A1 HIS 440 H 0.16 0.04 -0.06 -0.55 8.41 8.01 1qh1A1 HIS 440 HA -0.35 0.19 0.92 -0.75 4.63 4.63 1qh1A1 HIS 440 HB2 -0.10 -0.05 0.17 -0.04 3.26 3.24 1qh1A1 HIS 440 HB3 -0.16 0.05 0.05 -0.04 3.20 3.10 1qh1A1 HIS 440 HD2 0.03 0.13 -0.23 -0.04 6.97 6.86 1qh1A1 HIS 440 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 1qh1A1 SER 441 H -0.07 0.04 0.07 -0.55 8.46 7.95 1qh1A1 SER 441 HA -0.30 0.15 0.55 -0.75 4.49 4.13 1qh1A1 SER 441 HB2 -0.15 0.14 0.16 -0.04 3.95 4.06 1qh1A1 SER 441 HB3 -0.09 0.05 0.13 -0.04 3.93 3.98 1qh1A1 TRP 442 H -0.02 0.02 -0.59 -0.55 7.97 6.83 1qh1A1 TRP 442 HA -0.12 0.24 0.20 -0.75 4.62 4.18 1qh1A1 TRP 442 HB2 -0.29 0.26 -0.32 -0.04 3.23 2.85 1qh1A1 TRP 442 HB3 -0.59 0.00 -0.09 -0.04 3.23 2.52 1qh1A1 TRP 442 HD1 -0.34 0.20 -0.29 -0.04 7.22 6.74 1qh1A1 TRP 442 HE1 -0.24 -0.06 -0.00 -0.04 10.20 9.85 1qh1A1 TRP 442 HE3 0.03 0.16 -0.05 -0.04 7.59 7.69 1qh1A1 TRP 442 HZ2 0.26 -0.13 -0.04 -0.04 7.44 7.49 1qh1A1 TRP 442 HZ3 0.19 0.02 -0.00 -0.04 7.13 7.29 1qh1A1 TRP 442 HH2 0.35 -0.06 -0.03 -0.04 7.19 7.41 1qh1A1 ASP 443 H -0.09 -0.16 -0.36 -0.55 8.40 7.24 1qh1A1 ASP 443 HA -0.54 -0.03 0.20 -0.75 4.63 3.50 1qh1A1 ASP 443 HB2 0.12 -0.06 -0.21 -0.04 2.71 2.52 1qh1A1 ASP 443 HB3 0.10 0.18 0.26 -0.04 2.70 3.20 1qh1A1 TYR 444 H -0.39 0.17 -0.30 -0.55 8.29 7.21 1qh1A1 TYR 444 HA 0.09 -0.00 0.22 -0.75 4.56 4.11 1qh1A1 TYR 444 HB2 0.10 0.16 0.21 -0.04 3.06 3.48 1qh1A1 TYR 444 HB3 0.10 -0.01 0.17 -0.04 2.98 3.20 1qh1A1 TYR 444 HD2 0.10 0.11 -0.08 -0.04 7.15 7.24 1qh1A1 TYR 444 HE2 0.10 0.02 -0.02 -0.04 6.85 6.91 1qh1A1 SER 445 H 0.10 0.09 -0.48 -0.55 8.46 7.63 1qh1A1 SER 445 HA 0.12 0.18 0.65 -0.75 4.49 4.68 1qh1A1 SER 445 HB2 0.13 0.06 -0.12 -0.04 3.95 3.98 1qh1A1 SER 445 HB3 0.10 0.16 0.10 -0.04 3.93 4.25 1qh1A1 GLY 446 H -0.02 0.11 0.01 -0.55 8.43 7.98 1qh1A1 GLY 446 HA2 -0.38 0.04 -0.09 -0.51 4.01 3.07 1qh1A1 GLY 446 HA3 -0.14 -0.02 0.48 -0.51 4.01 3.82 1qh1A1 PRO 447 HA -0.05 0.06 0.32 -0.51 4.44 4.26 1qh1A1 PRO 447 HB2 0.03 -0.09 -0.16 -0.04 2.28 2.02 1qh1A1 PRO 447 HB3 0.04 -0.08 -0.40 -0.04 2.02 1.54 1qh1A1 PRO 447 HG2 0.08 -0.01 -0.15 -0.04 2.03 1.91 1qh1A1 PRO 447 HG3 0.12 -0.00 -0.06 -0.04 2.03 2.05 1qh1A1 PRO 447 HD2 0.10 0.14 0.38 -0.04 3.68 4.25 1qh1A1 PRO 447 HD3 0.12 0.26 0.21 -0.04 3.65 4.20 1qh1A1 TYR 448 H -0.25 0.02 0.12 -0.55 8.29 7.62 1qh1A1 TYR 448 HA -0.21 0.40 0.80 -0.75 4.56 4.80 1qh1A1 TYR 448 HB2 -0.93 -0.09 0.04 -0.04 3.06 2.03 1qh1A1 TYR 448 HB3 -0.32 0.01 0.04 -0.04 2.98 2.67 1qh1A1 TYR 448 HD2 -0.97 0.12 -0.09 -0.04 7.15 6.17 1qh1A1 TYR 448 HE2 -0.12 0.04 -0.16 -0.04 6.85 6.57 1qh1A1 HIS 449 H 0.01 -0.08 0.05 -0.55 8.41 7.85 1qh1A1 HIS 449 HA -0.38 0.17 0.42 -0.75 4.63 4.09 1qh1A1 HIS 449 HB2 -0.05 0.04 0.02 -0.04 3.26 3.22 1qh1A1 HIS 449 HB3 -0.09 0.05 -0.10 -0.04 3.20 3.02 1qh1A1 HIS 449 HD2 -0.69 0.03 -0.20 -0.04 6.97 6.07 1qh1A1 HIS 449 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 1qh1A1 GLY 450 H -0.20 0.52 0.27 -0.55 8.43 8.47 1qh1A1 GLY 450 HA2 -0.56 0.04 0.37 -0.51 4.01 3.34 1qh1A1 GLY 450 HA3 -0.14 0.24 0.56 -0.51 4.01 4.17 1qh1A1 TYR 451 H -0.35 0.22 0.18 -0.55 8.29 7.79 1qh1A1 TYR 451 HA -0.10 0.09 0.62 -0.75 4.56 4.41 1qh1A1 TYR 451 HB2 -0.64 0.00 0.15 -0.04 3.06 2.52 1qh1A1 TYR 451 HB3 -0.18 0.07 0.00 -0.04 2.98 2.83 1qh1A1 TYR 451 HD2 -0.71 0.00 -0.00 -0.04 7.15 6.40 1qh1A1 TYR 451 HE2 -0.20 0.02 -0.09 -0.04 6.85 6.54 1qh1A1 ASP 452 H 0.05 0.12 -0.00 -0.55 8.40 8.01 1qh1A1 ASP 452 HA 0.13 0.14 0.52 -0.75 4.63 4.66 1qh1A1 ASP 452 HB2 0.10 -0.03 0.09 -0.04 2.71 2.83 1qh1A1 ASP 452 HB3 0.11 0.08 0.01 -0.04 2.70 2.85 1qh1A1 GLY 453 H 0.05 0.10 -0.55 -0.55 8.43 7.49 1qh1A1 GLY 453 HA2 0.08 0.27 0.16 -0.51 4.01 4.02 1qh1A1 GLY 453 HA3 0.06 0.01 -0.43 -0.51 4.01 3.14 1qh1A1 PHE 454 H 0.17 0.36 -0.38 -0.55 8.34 7.94 1qh1A1 PHE 454 HA -0.06 0.00 0.49 -0.75 4.62 4.30 1qh1A1 PHE 454 HB2 -0.05 -0.03 0.14 -0.04 3.15 3.17 1qh1A1 PHE 454 HB3 0.04 0.12 0.11 -0.04 3.06 3.29 1qh1A1 PHE 454 HD2 -0.05 -0.01 0.02 -0.04 7.28 7.20 1qh1A1 PHE 454 HE2 0.05 0.10 -0.00 -0.04 7.38 7.48 1qh1A1 PHE 454 HZ 0.05 0.11 -0.10 -0.04 7.32 7.34 1qh1A1 ALA 455 H 0.09 0.31 -0.35 -0.55 8.40 7.91 1qh1A1 ALA 455 HA -0.15 0.04 0.39 -0.75 4.34 3.86 1qh1A1 ALA 455 HB3 0.05 0.05 0.06 -0.04 1.41 1.53 1qh1A1 ILE 456 H -0.00 0.28 -0.26 -0.55 8.25 7.72 1qh1A1 ILE 456 HA -0.06 0.04 0.44 -0.75 4.18 3.84 1qh1A1 ILE 456 HB 0.11 0.24 0.18 -0.04 1.89 2.38 1qh1A1 ILE 456 HG12 0.05 -0.04 -0.02 -0.04 1.49 1.44 1qh1A1 ILE 456 HG13 0.05 0.03 0.05 -0.04 1.21 1.30 1qh1A1 ILE 456 HG23 0.14 -0.01 -0.09 -0.04 0.93 0.93 1qh1A1 ILE 456 HD13 0.08 0.03 -0.17 -0.04 0.88 0.78 1qh1A1 PHE 457 H -0.11 0.60 -0.05 -0.55 8.34 8.23 1qh1A1 PHE 457 HA -1.11 -0.04 0.37 -0.75 4.62 3.09 1qh1A1 PHE 457 HB2 -1.02 -0.08 0.13 -0.04 3.15 2.14 1qh1A1 PHE 457 HB3 -0.50 0.13 0.21 -0.04 3.06 2.86 1qh1A1 PHE 457 HD2 -0.95 0.01 -0.06 -0.04 7.28 6.23 1qh1A1 PHE 457 HE2 -0.48 0.06 -0.24 -0.04 7.38 6.67 1qh1A1 PHE 457 HZ -2.04 0.00 -0.19 -0.04 7.32 5.05 1qh1A1 ALA 458 H -0.51 0.58 -0.18 -0.55 8.40 7.74 1qh1A1 ALA 458 HA -0.66 0.01 0.26 -0.75 4.34 3.19 1qh1A1 ALA 458 HB3 -0.68 0.02 0.08 -0.04 1.41 0.79 1qh1A1 ARG 459 H -0.61 0.58 -0.02 -0.55 8.46 7.85 1qh1A1 ARG 459 HA -0.70 0.02 0.44 -0.75 4.34 3.35 1qh1A1 ARG 459 HB2 -0.22 0.03 0.13 -0.04 1.90 1.80 1qh1A1 ARG 459 HB3 -0.18 0.10 0.15 -0.04 1.80 1.83 1qh1A1 ARG 459 HG2 -0.05 -0.02 -0.22 -0.04 1.67 1.34 1qh1A1 ARG 459 HG3 0.02 -0.02 0.02 -0.04 1.67 1.66 1qh1A1 ARG 459 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1qh1A1 ARG 459 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1qh1A1 ASP 460 H -0.29 0.59 -0.23 -0.55 8.40 7.92 1qh1A1 ASP 460 HA -0.06 0.02 0.44 -0.75 4.63 4.27 1qh1A1 ASP 460 HB2 -0.21 0.09 0.16 -0.04 2.71 2.70 1qh1A1 ASP 460 HB3 0.01 -0.09 0.00 -0.04 2.70 2.58 1qh1A1 MET 461 H -0.51 0.60 -0.00 -0.55 8.47 8.01 1qh1A1 MET 461 HA -0.17 -0.03 0.33 -0.75 4.52 3.90 1qh1A1 MET 461 HB2 -0.43 0.10 0.05 -0.04 2.15 1.83 1qh1A1 MET 461 HB3 -0.21 0.00 -0.02 -0.04 2.03 1.76 1qh1A1 MET 461 HG2 -1.18 0.27 0.04 -0.04 2.63 1.72 1qh1A1 MET 461 HG3 -1.07 -0.05 -0.09 -0.04 2.56 1.31 1qh1A1 MET 461 HE3 -0.35 -0.03 -0.12 -0.04 2.10 1.56 1qh1A1 ASP 462 H -0.23 0.51 -0.19 -0.55 8.40 7.94 1qh1A1 ASP 462 HA -0.01 0.09 0.39 -0.75 4.63 4.34 1qh1A1 ASP 462 HB2 0.09 0.01 0.07 -0.04 2.71 2.84 1qh1A1 ASP 462 HB3 -0.02 0.09 0.16 -0.04 2.70 2.89 1qh1A1 MET 463 H -0.04 0.57 -0.09 -0.55 8.47 8.36 1qh1A1 MET 463 HA 0.07 0.00 0.28 -0.75 4.52 4.12 1qh1A1 MET 463 HB2 0.04 -0.02 0.10 -0.04 2.15 2.22 1qh1A1 MET 463 HB3 0.01 0.09 0.19 -0.04 2.03 2.29 1qh1A1 MET 463 HG2 0.10 0.03 -0.43 -0.04 2.63 2.29 1qh1A1 MET 463 HG3 0.07 -0.05 -0.03 -0.04 2.56 2.50 1qh1A1 MET 463 HE3 0.05 -0.00 -0.04 -0.04 2.10 2.06 1qh1A1 THR 464 H 0.04 0.41 -0.29 -0.55 8.28 7.89 1qh1A1 THR 464 HA 0.28 0.07 0.75 -0.75 4.39 4.73 1qh1A1 THR 464 HB 0.07 0.07 0.07 -0.04 4.32 4.49 1qh1A1 THR 464 HG23 0.25 0.02 -0.12 -0.04 1.22 1.33 1qh1A1 LEU 465 H 0.01 0.63 0.06 -0.55 8.37 8.53 1qh1A1 LEU 465 HA -0.15 0.03 0.40 -0.75 4.35 3.88 1qh1A1 LEU 465 HB2 -0.07 -0.11 0.09 -0.04 1.64 1.51 1qh1A1 LEU 465 HB3 -0.02 0.07 0.15 -0.04 1.64 1.79 1qh1A1 LEU 465 HG -0.04 0.03 -0.16 -0.04 1.64 1.43 1qh1A1 LEU 465 HD13 -0.14 -0.04 0.02 -0.04 0.93 0.73 1qh1A1 LEU 465 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.81 1qh1A1 ASN 466 H 0.09 0.48 -0.26 -0.55 8.53 8.30 1qh1A1 ASN 466 HA 0.10 0.15 0.60 -0.75 4.76 4.86 1qh1A1 ASN 466 HB2 0.07 0.15 0.07 -0.04 2.88 3.13 1qh1A1 ASN 466 HB3 0.07 -0.11 0.15 -0.04 2.79 2.86 1qh1A1 ASN 466 HD21 0.02 0.51 0.12 -0.04 7.03 7.63 1qh1A1 ASN 466 HD22 0.04 -0.11 0.07 -0.04 7.74 7.70 1qh1A1 ASN 467 H 0.35 0.32 -0.45 -0.55 8.53 8.20 1qh1A1 ASN 467 HA 0.11 0.05 0.53 -0.75 4.76 4.70 1qh1A1 ASN 467 HB2 0.25 0.29 0.27 -0.04 2.88 3.64 1qh1A1 ASN 467 HB3 0.11 -0.10 0.06 -0.04 2.79 2.82 1qh1A1 ASN 467 HD21 0.02 -0.11 0.06 -0.04 7.03 6.96 1qh1A1 ASN 467 HD22 0.08 0.26 0.12 -0.04 7.74 8.16 1qh1A1 PRO 468 HA 0.07 0.16 0.16 -0.51 4.44 4.31 1qh1A1 PRO 468 HB2 0.00 -0.01 0.08 -0.04 2.28 2.30 1qh1A1 PRO 468 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1qh1A1 PRO 468 HG2 0.00 -0.02 0.13 -0.04 2.03 2.10 1qh1A1 PRO 468 HG3 0.03 0.05 0.13 -0.04 2.03 2.19 1qh1A1 PRO 468 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 1qh1A1 PRO 468 HD3 0.05 0.26 0.31 -0.04 3.65 4.23 1qh1A1 ALA 469 H -0.14 0.12 -0.25 -0.55 8.40 7.58 1qh1A1 ALA 469 HA -0.11 0.05 0.15 -0.75 4.34 3.67 1qh1A1 ALA 469 HB3 -0.36 0.01 0.05 -0.04 1.41 1.07 1qh1A1 TRP 470 H -0.02 0.46 -0.26 -0.55 7.97 7.61 1qh1A1 TRP 470 HA 0.02 0.02 0.35 -0.75 4.62 4.25 1qh1A1 TRP 470 HB2 0.02 0.13 0.07 -0.04 3.23 3.40 1qh1A1 TRP 470 HB3 0.02 0.07 0.11 -0.04 3.23 3.39 1qh1A1 TRP 470 HD1 0.03 0.15 0.04 -0.04 7.22 7.40 1qh1A1 TRP 470 HE1 0.05 0.08 0.15 -0.04 10.20 10.45 1qh1A1 TRP 470 HE3 0.04 0.05 -0.06 -0.04 7.59 7.58 1qh1A1 TRP 470 HZ2 0.10 -0.12 0.05 -0.04 7.44 7.42 1qh1A1 TRP 470 HZ3 0.07 0.11 -0.14 -0.04 7.13 7.13 1qh1A1 TRP 470 HH2 0.10 -0.11 -0.07 -0.04 7.19 7.08 1qh1A1 ASN 471 H 0.11 0.39 -0.29 -0.55 8.53 8.19 1qh1A1 ASN 471 HA 0.09 0.13 0.69 -0.75 4.76 4.91 1qh1A1 ASN 471 HB2 0.05 0.12 0.13 -0.04 2.88 3.13 1qh1A1 ASN 471 HB3 0.04 -0.07 0.18 -0.04 2.79 2.90 1qh1A1 ASN 471 HD21 0.08 0.02 -0.02 -0.04 7.03 7.07 1qh1A1 ASN 471 HD22 0.06 -0.01 0.05 -0.04 7.74 7.81 1qh1A1 GLU 472 H 0.01 0.49 -0.34 -0.55 8.60 8.22 1qh1A1 GLU 472 HA -0.03 0.22 0.71 -0.75 4.29 4.44 1qh1A1 GLU 472 HB2 -0.06 0.17 0.10 -0.04 2.09 2.26 1qh1A1 GLU 472 HB3 -0.05 -0.07 0.10 -0.04 1.99 1.93 1qh1A1 GLU 472 HG2 -0.02 0.03 -0.19 -0.04 2.34 2.12 1qh1A1 GLU 472 HG3 -0.03 -0.08 -0.05 -0.04 2.34 2.13 1qh1A1 LEU 473 H 0.03 0.24 -0.09 -0.55 8.37 8.00 1qh1A1 LEU 473 HA -0.03 0.02 0.33 -0.75 4.35 3.91 1qh1A1 LEU 473 HB2 0.07 0.09 0.09 -0.04 1.64 1.85 1qh1A1 LEU 473 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.61 1qh1A1 LEU 473 HG 0.01 -0.08 0.00 -0.04 1.64 1.53 1qh1A1 LEU 473 HD13 0.12 0.01 0.04 -0.04 0.93 1.05 1qh1A1 LEU 473 HD23 0.16 0.03 0.01 -0.04 0.89 1.04 1qh1A1 THR 474 H -0.04 0.13 -0.19 -0.55 8.28 7.63 1qh1A1 THR 474 HA -0.12 0.07 0.73 -0.75 4.39 4.31 1qh1A1 THR 474 HB -0.07 0.02 0.02 -0.04 4.32 4.24 1qh1A1 THR 474 HG23 -0.13 0.04 -0.08 -0.04 1.22 1.01 1qh1A1 ALA 475 H -0.36 0.08 0.13 -0.55 8.40 7.70 1qh1A1 ALA 475 HA -0.49 0.17 0.31 -0.75 4.34 3.58 1qh1A1 ALA 475 HB3 -1.69 -0.01 0.08 -0.04 1.41 -0.25 1qh1A1 PRO 476 HA -0.08 0.17 0.29 -0.51 4.44 4.31 1qh1A1 PRO 476 HB2 0.10 -0.00 0.07 -0.04 2.28 2.41 1qh1A1 PRO 476 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1qh1A1 PRO 476 HG2 0.28 -0.02 0.10 -0.04 2.03 2.35 1qh1A1 PRO 476 HG3 0.07 0.06 0.10 -0.04 2.03 2.22 1qh1A1 PRO 476 HD2 -0.37 0.03 0.22 -0.04 3.68 3.52 1qh1A1 PRO 476 HD3 -0.15 0.26 0.20 -0.04 3.65 3.92 1qh1A1 TRP 477 H -0.22 0.06 -0.32 -0.55 7.97 6.95 1qh1A1 TRP 477 HA 0.01 0.13 0.42 -0.75 4.62 4.42 1qh1A1 TRP 477 HB2 0.01 0.01 0.11 -0.04 3.23 3.31 1qh1A1 TRP 477 HB3 0.00 -0.02 0.04 -0.04 3.23 3.21 1qh1A1 TRP 477 HD1 0.00 0.02 -0.18 -0.04 7.22 7.02 1qh1A1 TRP 477 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 1qh1A1 TRP 477 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1qh1A1 TRP 477 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1qh1A1 TRP 477 HZ3 0.00 0.03 0.03 -0.04 7.13 7.15 1qh1A1 TRP 477 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1qh1A1 LEU 478 H -0.36 0.50 -0.55 -0.55 8.37 7.41 1qh1A1 LEU 478 HA -0.02 0.16 0.63 -0.75 4.35 4.36 1qh1A1 LEU 478 HB2 -0.32 0.10 0.04 -0.04 1.64 1.42 1qh1A1 LEU 478 HB3 -0.12 0.01 0.04 -0.04 1.64 1.52 1qh1A1 LEU 478 HG -0.67 -0.11 -0.19 -0.04 1.64 0.63 1qh1A1 LEU 478 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.74 1qh1A1 LEU 478 HD23 0.10 0.04 -0.08 -0.04 0.89 0.90