============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. TYR 6 0.840 59.402 86.775 8.047 -99.200 -91.000 TRP 7 1.040 57.952 82.417 10.326 -99.200 -91.000 TRP6 7 1.020 57.599 84.017 11.967 -99.200 -91.000 PHE 33 1.000 58.744 99.072 40.636 -99.200 -91.000 PHE 34 1.000 58.599 103.633 33.155 -99.200 -91.000 TYR 50 0.840 45.098 100.187 21.073 -99.200 -91.000 PHE 58 1.000 47.953 95.052 10.980 -99.200 -91.000 TRP 65 1.040 56.992 96.010 28.825 -99.200 -91.000 TRP6 65 1.020 55.286 97.588 28.969 -99.200 -91.000 PHE 68 1.000 63.565 97.230 29.022 -99.200 -91.000 PHE 70 1.000 68.858 89.581 31.648 -99.200 -91.000 TYR 77 0.840 51.274 83.949 47.719 -99.200 -91.000 TYR 93 0.840 54.210 97.347 43.386 -99.200 -91.000 TYR 117 0.840 46.245 96.306 64.558 -99.200 -91.000 PHE 124 1.000 55.021 103.231 60.768 -99.200 -91.000 TYR 126 0.840 60.445 102.164 58.045 -99.200 -91.000 HIS 130 0.900 63.114 105.188 55.251 -99.200 -91.000 TRP 131 1.040 64.797 100.925 52.422 -99.200 -91.000 TRP6 131 1.020 65.557 101.216 54.654 -99.200 -91.000 PHE 132 1.000 67.331 104.814 44.893 -99.200 -91.000 HIS 149 0.900 43.749 104.987 43.484 -99.200 -91.000 TYR 156 0.840 52.900 109.138 49.611 -99.200 -91.000 HIS 158 0.900 55.026 103.835 56.871 -99.200 -91.000 TRP 164 1.040 41.072 105.372 56.437 -99.200 -91.000 TRP6 164 1.020 42.062 104.347 58.302 -99.200 -91.000 HIS 172 0.900 32.178 106.892 54.447 -99.200 -91.000 PHE 189 1.000 51.411 118.715 57.264 -99.200 -91.000 PHE 196 1.000 58.188 110.789 47.514 -99.200 -91.000 PHE 207 1.000 47.439 116.442 48.095 -99.200 -91.000 PHE 208 1.000 40.949 121.939 46.722 -99.200 -91.000 HIS 228 0.900 43.511 126.307 52.615 -99.200 -91.000 TRP 233 1.040 55.208 119.867 48.545 -99.200 -91.000 TRP6 233 1.020 55.904 120.987 46.610 -99.200 -91.000 TYR 246 0.840 49.601 123.305 42.980 -99.200 -91.000 TRP 248 1.040 46.850 125.214 37.495 -99.200 -91.000 TRP6 248 1.020 48.210 126.652 38.756 -99.200 -91.000 TYR 263 0.840 62.289 120.184 47.434 -99.200 -91.000 PHE 268 1.000 50.112 118.039 35.793 -99.200 -91.000 TYR 270 0.840 37.735 117.827 43.219 -99.200 -91.000 HIS 272 0.900 41.751 108.093 40.402 -99.200 -91.000 PHE 305 1.000 66.551 109.562 38.408 -99.200 -91.000 PHE 306 1.000 61.632 104.350 43.353 -99.200 -91.000 HIS 316 0.900 41.195 104.096 38.232 -99.200 -91.000 HIS 318 0.900 42.189 95.515 31.710 -99.200 -91.000 HIS 319 0.900 38.837 97.343 39.079 -99.200 -91.000 HIS 357 0.900 45.801 94.465 40.442 -99.200 -91.000 HIS 359 0.900 41.282 94.364 36.204 -99.200 -91.000 TYR 366 0.840 40.551 79.153 17.385 -99.200 -91.000 PHE 376 1.000 31.408 92.244 16.072 -99.200 -91.000 TYR 387 0.840 33.437 84.180 19.498 -99.200 -91.000 TYR 392 0.840 37.747 92.654 30.626 -99.200 -91.000 TYR 398 0.840 26.154 87.160 32.589 -99.200 -91.000 HIS 399 0.900 22.907 93.690 28.265 -99.200 -91.000 TYR 407 0.840 24.426 93.844 23.760 -99.200 -91.000 PHE 419 1.000 30.059 96.782 24.055 -99.200 -91.000 TYR 421 0.840 35.242 94.951 23.651 -99.200 -91.000 HIS 428 0.900 28.915 99.072 39.846 -99.200 -91.000 HIS 432 0.900 42.623 94.401 41.552 -99.200 -91.000 TRP 440 1.040 58.350 92.139 30.275 -99.200 -91.000 TRP6 440 1.020 56.275 92.579 31.313 -99.200 -91.000 PHE 445 1.000 74.397 93.465 40.146 -99.200 -91.000 HIS 447 0.900 73.155 90.008 36.237 -99.200 -91.000 PHE 449 1.000 64.396 92.141 39.192 -99.200 -91.000 TYR 453 0.840 62.777 86.139 40.605 -99.200 -91.000 TYR 457 0.840 64.052 88.716 43.634 -99.200 -91.000 HIS 460 0.900 63.591 92.395 50.454 -99.200 -91.000 TYR 464 0.840 73.507 92.557 45.256 -99.200 -91.000 PHE 474 1.000 78.463 95.728 42.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shqB1 GLU 1 HA -0.19 0.01 0.12 -0.75 4.29 3.48 1shqB1 GLU 1 HB2 -0.11 -0.06 0.07 -0.04 2.09 1.95 1shqB1 GLU 1 HB3 -0.07 0.04 0.05 -0.04 1.99 1.97 1shqB1 GLU 1 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 1shqB1 GLU 1 HG3 -0.06 -0.08 -0.22 -0.04 2.34 1.94 1shqB1 GLU 2 H -0.34 0.13 0.04 -0.55 8.60 7.88 1shqB1 GLU 2 HA -1.55 0.08 0.59 -0.75 4.29 2.65 1shqB1 GLU 2 HB2 -0.02 -0.02 0.18 -0.04 2.09 2.19 1shqB1 GLU 2 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1shqB1 GLU 2 HG2 -1.33 0.05 0.01 -0.04 2.34 1.04 1shqB1 GLU 2 HG3 -0.41 -0.03 0.07 -0.04 2.34 1.93 1shqB1 ASP 3 H -0.12 0.59 -0.06 -0.55 8.40 8.27 1shqB1 ASP 3 HA 0.13 0.23 0.65 -0.75 4.63 4.88 1shqB1 ASP 3 HB2 0.05 -0.12 0.18 -0.04 2.71 2.79 1shqB1 ASP 3 HB3 0.01 0.09 -0.03 -0.04 2.70 2.73 1shqB1 LYS 4 H 0.11 0.18 0.15 -0.55 8.42 8.31 1shqB1 LYS 4 HA 0.23 0.10 0.30 -0.75 4.32 4.20 1shqB1 LYS 4 HB2 0.09 0.06 0.12 -0.04 1.87 2.10 1shqB1 LYS 4 HB3 0.08 -0.04 0.17 -0.04 1.79 1.96 1shqB1 LYS 4 HG2 0.07 0.01 -0.29 -0.04 1.46 1.20 1shqB1 LYS 4 HG3 0.09 0.00 -0.05 -0.04 1.46 1.46 1shqB1 LYS 4 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 1shqB1 LYS 4 HD3 0.05 0.01 0.01 -0.04 1.68 1.72 1shqB1 LYS 4 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1shqB1 LYS 4 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1shqB1 ALA 5 H 0.08 0.10 -0.04 -0.55 8.40 7.99 1shqB1 ALA 5 HA 0.06 0.11 0.54 -0.75 4.34 4.29 1shqB1 ALA 5 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1shqB1 TYR 6 H 0.12 0.08 -0.31 -0.55 8.29 7.63 1shqB1 TYR 6 HA -0.15 0.04 0.31 -0.75 4.56 4.01 1shqB1 TYR 6 HB2 -0.19 0.10 0.22 -0.04 3.06 3.15 1shqB1 TYR 6 HB3 -0.34 0.21 0.12 -0.04 2.98 2.93 1shqB1 TYR 6 HD2 -1.14 0.04 -0.14 -0.04 7.15 5.86 1shqB1 TYR 6 HE2 -0.88 0.02 -0.06 -0.04 6.85 5.89 1shqB1 TRP 7 H 0.23 0.42 -0.19 -0.55 7.97 7.88 1shqB1 TRP 7 HA 0.06 0.05 0.48 -0.75 4.62 4.46 1shqB1 TRP 7 HB2 0.09 0.06 0.07 -0.04 3.23 3.40 1shqB1 TRP 7 HB3 0.07 -0.01 0.03 -0.04 3.23 3.27 1shqB1 TRP 7 HD1 0.08 0.05 -0.24 -0.04 7.22 7.08 1shqB1 TRP 7 HE1 0.00 0.10 0.04 -0.04 10.20 10.30 1shqB1 TRP 7 HE3 0.07 -0.04 0.05 -0.04 7.59 7.64 1shqB1 TRP 7 HZ2 0.06 -0.03 0.01 -0.04 7.44 7.44 1shqB1 TRP 7 HZ3 0.08 0.04 -0.01 -0.04 7.13 7.20 1shqB1 TRP 7 HH2 0.12 0.02 -0.02 -0.04 7.19 7.27 1shqB1 ASN 8 H 0.18 0.52 -0.10 -0.55 8.53 8.57 1shqB1 ASN 8 HA 0.12 0.04 0.37 -0.75 4.76 4.53 1shqB1 ASN 8 HB2 0.06 0.08 0.16 -0.04 2.88 3.15 1shqB1 ASN 8 HB3 0.05 -0.04 -0.05 -0.04 2.79 2.71 1shqB1 ASN 8 HD21 0.07 -0.07 -0.03 -0.04 7.03 6.96 1shqB1 ASN 8 HD22 0.07 -0.04 -0.08 -0.04 7.74 7.64 1shqB1 LYS 9 H -0.02 0.47 -0.19 -0.55 8.42 8.12 1shqB1 LYS 9 HA -0.03 0.03 0.52 -0.75 4.32 4.09 1shqB1 LYS 9 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 1shqB1 LYS 9 HB3 -0.14 0.11 0.14 -0.04 1.79 1.85 1shqB1 LYS 9 HG2 -0.12 0.01 -0.24 -0.04 1.46 1.07 1shqB1 LYS 9 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 1shqB1 LYS 9 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1shqB1 LYS 9 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.50 1shqB1 LYS 9 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.82 1shqB1 LYS 9 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1shqB1 ASP 10 H -0.15 0.48 -0.11 -0.55 8.40 8.07 1shqB1 ASP 10 HA -0.12 -0.01 0.32 -0.75 4.63 4.07 1shqB1 ASP 10 HB2 -0.35 0.15 0.22 -0.04 2.71 2.69 1shqB1 ASP 10 HB3 0.16 0.07 0.18 -0.04 2.70 3.07 1shqB1 ALA 11 H 0.09 0.52 -0.17 -0.55 8.40 8.29 1shqB1 ALA 11 HA 0.06 0.04 0.44 -0.75 4.34 4.12 1shqB1 ALA 11 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 1shqB1 GLN 12 H 0.02 0.54 -0.10 -0.55 8.47 8.38 1shqB1 GLN 12 HA 0.01 0.02 0.52 -0.75 4.36 4.16 1shqB1 GLN 12 HB2 0.00 0.08 0.21 -0.04 2.15 2.39 1shqB1 GLN 12 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 1shqB1 GLN 12 HG2 0.02 0.16 0.11 -0.04 2.40 2.65 1shqB1 GLN 12 HG3 0.01 -0.05 0.04 -0.04 2.39 2.34 1shqB1 GLN 12 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1shqB1 GLN 12 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 1shqB1 ASP 13 H -0.01 0.60 -0.12 -0.55 8.40 8.32 1shqB1 ASP 13 HA -0.01 0.01 0.54 -0.75 4.63 4.42 1shqB1 ASP 13 HB2 -0.03 0.16 0.17 -0.04 2.71 2.96 1shqB1 ASP 13 HB3 -0.02 -0.02 0.03 -0.04 2.70 2.65 1shqB1 ALA 14 H 0.01 0.55 -0.01 -0.55 8.40 8.40 1shqB1 ALA 14 HA 0.02 0.01 0.38 -0.75 4.34 3.99 1shqB1 ALA 14 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1shqB1 LEU 15 H 0.02 0.49 -0.37 -0.55 8.37 7.96 1shqB1 LEU 15 HA 0.01 0.01 0.46 -0.75 4.35 4.09 1shqB1 LEU 15 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 1shqB1 LEU 15 HB3 0.01 0.09 0.22 -0.04 1.64 1.92 1shqB1 LEU 15 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 1shqB1 LEU 15 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1shqB1 LEU 15 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1shqB1 ASP 16 H 0.01 0.64 -0.03 -0.55 8.40 8.47 1shqB1 ASP 16 HA 0.01 -0.01 0.51 -0.75 4.63 4.38 1shqB1 ASP 16 HB2 0.00 0.11 0.28 -0.04 2.71 3.05 1shqB1 ASP 16 HB3 0.00 -0.05 -0.00 -0.04 2.70 2.61 1shqB1 LYS 17 H 0.01 0.72 -0.09 -0.55 8.42 8.50 1shqB1 LYS 17 HA 0.02 -0.01 0.32 -0.75 4.32 3.89 1shqB1 LYS 17 HB2 0.01 -0.05 0.07 -0.04 1.87 1.87 1shqB1 LYS 17 HB3 0.02 0.11 0.18 -0.04 1.79 2.06 1shqB1 LYS 17 HG2 0.04 0.02 -0.12 -0.04 1.46 1.35 1shqB1 LYS 17 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1shqB1 LYS 17 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.60 1shqB1 LYS 17 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1shqB1 LYS 17 HE2 0.07 0.05 -0.04 -0.04 2.99 3.03 1shqB1 LYS 17 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.94 1shqB1 GLN 18 H 0.01 0.39 -0.32 -0.55 8.47 8.00 1shqB1 GLN 18 HA 0.02 0.02 0.21 -0.75 4.36 3.85 1shqB1 GLN 18 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 1shqB1 GLN 18 HB3 0.01 0.10 0.21 -0.04 2.02 2.30 1shqB1 GLN 18 HG2 -0.00 -0.06 0.00 -0.04 2.40 2.30 1shqB1 GLN 18 HG3 -0.00 -0.00 -0.12 -0.04 2.39 2.22 1shqB1 GLN 18 HE21 -0.11 0.05 0.06 -0.04 6.97 6.93 1shqB1 GLN 18 HE22 -0.04 -0.04 0.03 -0.04 7.69 7.60 1shqB1 LEU 19 H 0.01 0.52 -0.07 -0.55 8.37 8.28 1shqB1 LEU 19 HA 0.01 0.01 0.50 -0.75 4.35 4.11 1shqB1 LEU 19 HB2 0.01 0.08 0.15 -0.04 1.64 1.83 1shqB1 LEU 19 HB3 0.01 -0.07 0.13 -0.04 1.64 1.66 1shqB1 LEU 19 HG 0.01 0.12 0.09 -0.04 1.64 1.81 1shqB1 LEU 19 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 1shqB1 LEU 19 HD23 0.01 -0.02 0.04 -0.04 0.89 0.87 1shqB1 GLY 20 H 0.01 0.28 -0.59 -0.55 8.43 7.59 1shqB1 GLY 20 HA2 0.01 0.03 0.54 -0.51 4.01 4.08 1shqB1 GLY 20 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 1shqB1 ILE 21 H 0.03 0.33 -0.25 -0.55 8.25 7.80 1shqB1 ILE 21 HA 0.04 -0.06 0.45 -0.75 4.18 3.87 1shqB1 ILE 21 HB 0.05 0.09 0.12 -0.04 1.89 2.10 1shqB1 ILE 21 HG12 0.11 -0.09 0.07 -0.04 1.49 1.54 1shqB1 ILE 21 HG13 0.04 0.14 0.16 -0.04 1.21 1.51 1shqB1 ILE 21 HG23 0.14 -0.05 -0.30 -0.04 0.93 0.67 1shqB1 ILE 21 HD13 0.01 -0.01 0.07 -0.04 0.88 0.91 1shqB1 LYS 22 H 0.01 0.11 0.22 -0.55 8.42 8.21 1shqB1 LYS 22 HA -0.03 0.13 0.90 -0.75 4.32 4.57 1shqB1 LYS 22 HB2 -0.02 0.06 0.06 -0.04 1.87 1.92 1shqB1 LYS 22 HB3 -0.03 -0.04 0.16 -0.04 1.79 1.84 1shqB1 LYS 22 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.27 1shqB1 LYS 22 HG3 -0.07 0.22 -0.25 -0.04 1.46 1.31 1shqB1 LYS 22 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 1shqB1 LYS 22 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1shqB1 LYS 22 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 1shqB1 LYS 22 HE3 -0.05 0.04 0.03 -0.04 2.99 2.97 1shqB1 LEU 23 H -0.10 0.14 0.11 -0.55 8.37 7.98 1shqB1 LEU 23 HA -0.31 0.03 0.46 -0.75 4.35 3.77 1shqB1 LEU 23 HB2 -0.20 0.01 0.07 -0.04 1.64 1.48 1shqB1 LEU 23 HB3 -0.59 -0.02 -0.07 -0.04 1.64 0.93 1shqB1 LEU 23 HG -0.10 0.06 0.00 -0.04 1.64 1.56 1shqB1 LEU 23 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.80 1shqB1 LEU 23 HD23 -0.29 -0.00 -0.08 -0.04 0.89 0.48 1shqB1 ARG 24 H -0.43 0.09 0.14 -0.55 8.46 7.72 1shqB1 ARG 24 HA -0.21 0.20 0.86 -0.75 4.34 4.43 1shqB1 ARG 24 HB2 -0.21 -0.04 0.18 -0.04 1.90 1.79 1shqB1 ARG 24 HB3 -0.19 0.05 0.12 -0.04 1.80 1.75 1shqB1 ARG 24 HG2 -0.11 0.04 -0.00 -0.04 1.67 1.56 1shqB1 ARG 24 HG3 -0.13 0.08 -0.20 -0.04 1.67 1.37 1shqB1 ARG 24 HD2 -0.11 -0.08 -0.14 -0.04 3.22 2.85 1shqB1 ARG 24 HD3 -0.08 0.15 -0.05 -0.04 3.22 3.21 1shqB1 GLU 25 H -0.25 0.27 -0.05 -0.55 8.60 8.02 1shqB1 GLU 25 HA -1.15 0.17 0.84 -0.75 4.29 3.39 1shqB1 GLU 25 HB2 -0.11 0.01 0.13 -0.04 2.09 2.09 1shqB1 GLU 25 HB3 -0.05 0.05 0.16 -0.04 1.99 2.11 1shqB1 GLU 25 HG2 -0.10 0.03 -0.05 -0.04 2.34 2.18 1shqB1 GLU 25 HG3 -0.30 -0.14 -0.31 -0.04 2.34 1.55 1shqB1 LYS 26 H -0.37 0.22 -0.36 -0.55 8.42 7.36 1shqB1 LYS 26 HA -0.14 0.14 0.79 -0.75 4.32 4.36 1shqB1 LYS 26 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 1shqB1 LYS 26 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 1shqB1 LYS 26 HG2 -0.14 -0.28 -0.06 -0.04 1.46 0.94 1shqB1 LYS 26 HG3 -0.07 0.22 -0.01 -0.04 1.46 1.55 1shqB1 LYS 26 HD2 -0.02 0.23 0.08 -0.04 1.69 1.93 1shqB1 LYS 26 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1shqB1 LYS 26 HE2 -0.06 -0.06 0.02 -0.04 2.99 2.84 1shqB1 LYS 26 HE3 -0.08 -0.02 0.06 -0.04 2.99 2.91 1shqB1 GLN 27 H 0.14 0.05 0.11 -0.55 8.47 8.22 1shqB1 GLN 27 HA 0.04 0.17 0.45 -0.75 4.36 4.26 1shqB1 GLN 27 HB2 0.31 -0.08 0.06 -0.04 2.15 2.40 1shqB1 GLN 27 HB3 0.13 -0.09 0.08 -0.04 2.02 2.10 1shqB1 GLN 27 HG2 0.05 -0.00 -0.51 -0.04 2.40 1.89 1shqB1 GLN 27 HG3 0.05 0.09 -0.06 -0.04 2.39 2.44 1shqB1 GLN 27 HE21 -0.02 -0.08 0.05 -0.04 6.97 6.87 1shqB1 GLN 27 HE22 -0.03 0.38 0.04 -0.04 7.69 8.04 1shqB1 ALA 28 H 0.06 0.88 0.37 -0.55 8.40 9.16 1shqB1 ALA 28 HA 0.05 0.10 0.93 -0.75 4.34 4.67 1shqB1 ALA 28 HB3 0.10 -0.01 -0.08 -0.04 1.41 1.38 1shqB1 LYS 29 H 0.03 0.39 0.36 -0.55 8.42 8.65 1shqB1 LYS 29 HA 0.03 0.18 0.64 -0.75 4.32 4.42 1shqB1 LYS 29 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 1shqB1 LYS 29 HB3 0.02 -0.04 0.22 -0.04 1.79 1.94 1shqB1 LYS 29 HG2 0.06 -0.12 -0.20 -0.04 1.46 1.16 1shqB1 LYS 29 HG3 0.05 0.17 -0.20 -0.04 1.46 1.44 1shqB1 LYS 29 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1shqB1 LYS 29 HD3 0.04 -0.11 -0.01 -0.04 1.68 1.56 1shqB1 LYS 29 HE2 0.09 -0.03 -0.11 -0.04 2.99 2.91 1shqB1 LYS 29 HE3 0.06 0.41 -0.13 -0.04 2.99 3.29 1shqB1 ASN 30 H -0.00 0.48 0.34 -0.55 8.53 8.80 1shqB1 ASN 30 HA -0.09 0.29 1.13 -0.75 4.76 5.34 1shqB1 ASN 30 HB2 -0.19 -0.12 0.02 -0.04 2.88 2.55 1shqB1 ASN 30 HB3 -0.86 0.02 -0.01 -0.04 2.79 1.90 1shqB1 ASN 30 HD21 0.06 0.06 -0.06 -0.04 7.03 7.04 1shqB1 ASN 30 HD22 -0.02 -0.09 -0.11 -0.04 7.74 7.48 1shqB1 VAL 31 H -0.22 0.69 0.41 -0.55 8.24 8.56 1shqB1 VAL 31 HA 0.03 0.21 0.96 -0.75 4.13 4.57 1shqB1 VAL 31 HB 0.15 -0.03 0.13 -0.04 2.12 2.32 1shqB1 VAL 31 HG13 0.28 -0.04 -0.16 -0.04 0.97 1.01 1shqB1 VAL 31 HG23 0.29 0.02 -0.23 -0.04 0.95 1.00 1shqB1 ILE 32 H -0.00 0.80 0.31 -0.55 8.25 8.81 1shqB1 ILE 32 HA -0.23 0.22 1.05 -0.75 4.18 4.47 1shqB1 ILE 32 HB 0.09 0.00 0.15 -0.04 1.89 2.09 1shqB1 ILE 32 HG12 0.04 0.04 -0.18 -0.04 1.49 1.35 1shqB1 ILE 32 HG13 -0.05 0.03 -0.30 -0.04 1.21 0.86 1shqB1 ILE 32 HG23 -0.22 -0.03 -0.15 -0.04 0.93 0.48 1shqB1 ILE 32 HD13 0.16 -0.00 -0.15 -0.04 0.88 0.85 1shqB1 PHE 33 H -0.23 0.76 0.33 -0.55 8.34 8.65 1shqB1 PHE 33 HA 0.00 0.17 0.84 -0.75 4.62 4.88 1shqB1 PHE 33 HB2 0.14 0.04 -0.11 -0.04 3.15 3.19 1shqB1 PHE 33 HB3 -0.06 -0.08 0.19 -0.04 3.06 3.08 1shqB1 PHE 33 HD2 0.12 -0.02 -0.38 -0.04 7.28 6.96 1shqB1 PHE 33 HE2 -0.01 -0.02 -0.19 -0.04 7.38 7.12 1shqB1 PHE 33 HZ 0.00 -0.04 -0.14 -0.04 7.32 7.10 1shqB1 PHE 34 H 0.17 0.87 0.43 -0.55 8.34 9.25 1shqB1 PHE 34 HA 0.05 0.31 1.08 -0.75 4.62 5.30 1shqB1 PHE 34 HB2 -0.16 0.07 0.30 -0.04 3.15 3.32 1shqB1 PHE 34 HB3 -0.13 -0.14 0.03 -0.04 3.06 2.78 1shqB1 PHE 34 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 1shqB1 PHE 34 HE2 0.03 0.00 -0.20 -0.04 7.38 7.18 1shqB1 PHE 34 HZ 0.04 0.13 -0.20 -0.04 7.32 7.25 1shqB1 LEU 35 H 0.11 0.54 0.37 -0.55 8.37 8.84 1shqB1 LEU 35 HA 0.01 0.36 0.98 -0.75 4.35 4.94 1shqB1 LEU 35 HB2 0.15 0.14 -0.23 -0.04 1.64 1.67 1shqB1 LEU 35 HB3 0.06 -0.15 0.10 -0.04 1.64 1.61 1shqB1 LEU 35 HG 0.06 0.03 -0.17 -0.04 1.64 1.52 1shqB1 LEU 35 HD13 -0.03 -0.06 -0.37 -0.04 0.93 0.43 1shqB1 LEU 35 HD23 -0.44 0.05 -0.36 -0.04 0.89 0.10 1shqB1 GLY 36 H -0.09 0.76 0.31 -0.55 8.43 8.87 1shqB1 GLY 36 HA2 -0.02 0.07 0.96 -0.51 4.01 4.51 1shqB1 GLY 36 HA3 -0.05 0.07 0.43 -0.51 4.01 3.95 1shqB1 ASP 37 H -0.04 0.45 0.12 -0.55 8.40 8.38 1shqB1 ASP 37 HA -0.17 -0.04 0.42 -0.75 4.63 4.08 1shqB1 ASP 37 HB2 -0.02 0.03 0.08 -0.04 2.71 2.75 1shqB1 ASP 37 HB3 -0.06 -0.04 0.21 -0.04 2.70 2.77 1shqB1 GLY 38 H -0.58 0.10 0.29 -0.55 8.43 7.70 1shqB1 GLY 38 HA2 -0.34 0.23 0.24 -0.51 4.01 3.63 1shqB1 GLY 38 HA3 0.13 0.02 0.38 -0.51 4.01 4.03 1shqB1 MET 39 H -0.07 0.36 -0.31 -0.55 8.47 7.91 1shqB1 MET 39 HA 0.14 0.02 0.41 -0.75 4.52 4.34 1shqB1 MET 39 HB2 0.03 -0.10 -0.11 -0.04 2.15 1.92 1shqB1 MET 39 HB3 0.02 0.10 0.18 -0.04 2.03 2.29 1shqB1 MET 39 HG2 0.17 0.07 -0.17 -0.04 2.63 2.65 1shqB1 MET 39 HG3 0.12 -0.04 -0.12 -0.04 2.56 2.49 1shqB1 MET 39 HE3 -0.19 0.02 -0.10 -0.04 2.10 1.79 1shqB1 SER 40 H 0.11 0.34 0.25 -0.55 8.46 8.61 1shqB1 SER 40 HA 0.07 0.15 0.41 -0.75 4.49 4.36 1shqB1 SER 40 HB2 0.04 0.08 0.26 -0.04 3.95 4.29 1shqB1 SER 40 HB3 0.04 -0.32 0.36 -0.04 3.93 3.97 1shqB1 LEU 41 H 0.09 0.27 0.22 -0.55 8.37 8.40 1shqB1 LEU 41 HA 0.25 0.11 0.52 -0.75 4.35 4.47 1shqB1 LEU 41 HB2 0.07 0.02 0.16 -0.04 1.64 1.86 1shqB1 LEU 41 HB3 0.12 0.08 0.06 -0.04 1.64 1.85 1shqB1 LEU 41 HG 0.09 -0.14 0.15 -0.04 1.64 1.70 1shqB1 LEU 41 HD13 0.01 0.06 -0.08 -0.04 0.93 0.88 1shqB1 LEU 41 HD23 0.23 0.02 0.03 -0.04 0.89 1.13 1shqB1 SER 42 H 0.05 0.11 -0.12 -0.55 8.46 7.95 1shqB1 SER 42 HA 0.04 0.13 0.46 -0.75 4.49 4.36 1shqB1 SER 42 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.82 1shqB1 SER 42 HB3 0.01 0.06 0.09 -0.04 3.93 4.05 1shqB1 THR 43 H 0.07 0.03 -0.31 -0.55 8.28 7.53 1shqB1 THR 43 HA 0.06 0.05 0.46 -0.75 4.39 4.21 1shqB1 THR 43 HB 0.15 0.27 -0.03 -0.04 4.32 4.67 1shqB1 THR 43 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.15 1shqB1 VAL 44 H 0.14 0.46 -0.26 -0.55 8.24 8.03 1shqB1 VAL 44 HA 0.06 0.01 0.42 -0.75 4.13 3.85 1shqB1 VAL 44 HB 0.22 0.15 0.13 -0.04 2.12 2.58 1shqB1 VAL 44 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 1shqB1 VAL 44 HG23 0.37 0.04 -0.08 -0.04 0.95 1.24 1shqB1 THR 45 H 0.08 0.57 -0.05 -0.55 8.28 8.32 1shqB1 THR 45 HA 0.01 0.09 0.48 -0.75 4.39 4.22 1shqB1 THR 45 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1shqB1 THR 45 HG23 0.03 0.01 -0.08 -0.04 1.22 1.13 1shqB1 ALA 46 H 0.01 0.66 -0.17 -0.55 8.40 8.36 1shqB1 ALA 46 HA 0.01 0.05 0.40 -0.75 4.34 4.05 1shqB1 ALA 46 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1shqB1 ALA 47 H -0.02 0.56 -0.33 -0.55 8.40 8.07 1shqB1 ALA 47 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 1shqB1 ALA 47 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.37 1shqB1 ARG 48 H -0.06 0.57 -0.29 -0.55 8.46 8.12 1shqB1 ARG 48 HA -0.13 -0.04 0.36 -0.75 4.34 3.77 1shqB1 ARG 48 HB2 -0.13 0.01 0.08 -0.04 1.90 1.82 1shqB1 ARG 48 HB3 -0.04 0.22 0.17 -0.04 1.80 2.11 1shqB1 ARG 48 HG2 -0.05 -0.02 -0.40 -0.04 1.67 1.16 1shqB1 ARG 48 HG3 -0.13 -0.18 -0.26 -0.04 1.67 1.06 1shqB1 ARG 48 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1shqB1 ARG 48 HD3 -0.02 0.35 -0.06 -0.04 3.22 3.45 1shqB1 ILE 49 H 0.02 0.51 -0.20 -0.55 8.25 8.02 1shqB1 ILE 49 HA 0.05 0.07 0.21 -0.75 4.18 3.76 1shqB1 ILE 49 HB 0.06 0.05 0.11 -0.04 1.89 2.07 1shqB1 ILE 49 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 1shqB1 ILE 49 HG13 0.03 0.25 0.05 -0.04 1.21 1.50 1shqB1 ILE 49 HG23 0.10 -0.04 -0.08 -0.04 0.93 0.86 1shqB1 ILE 49 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 1shqB1 TYR 50 H 0.14 0.60 -0.14 -0.55 8.29 8.33 1shqB1 TYR 50 HA -0.01 -0.06 0.40 -0.75 4.56 4.13 1shqB1 TYR 50 HB2 -0.03 0.02 0.08 -0.04 3.06 3.09 1shqB1 TYR 50 HB3 -0.05 0.10 0.18 -0.04 2.98 3.16 1shqB1 TYR 50 HD2 -0.04 0.00 -0.07 -0.04 7.15 7.00 1shqB1 TYR 50 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 1shqB1 LYS 51 H 0.06 0.70 -0.15 -0.55 8.42 8.48 1shqB1 LYS 51 HA -0.13 -0.01 0.45 -0.75 4.32 3.88 1shqB1 LYS 51 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 1shqB1 LYS 51 HB3 -0.10 0.18 0.14 -0.04 1.79 1.97 1shqB1 LYS 51 HG2 -0.13 -0.02 -0.14 -0.04 1.46 1.13 1shqB1 LYS 51 HG3 -0.11 -0.05 0.05 -0.04 1.46 1.31 1shqB1 LYS 51 HD2 -0.17 -0.10 0.01 -0.04 1.69 1.38 1shqB1 LYS 51 HD3 -0.18 0.07 -0.08 -0.04 1.68 1.44 1shqB1 LYS 51 HE2 -0.13 -0.00 -0.02 -0.04 2.99 2.80 1shqB1 LYS 51 HE3 -0.13 -0.04 -0.00 -0.04 2.99 2.77 1shqB1 GLY 52 H -0.08 0.57 -0.26 -0.55 8.43 8.12 1shqB1 GLY 52 HA2 -0.19 -0.04 0.33 -0.51 4.01 3.60 1shqB1 GLY 52 HA3 -0.12 0.25 0.34 -0.51 4.01 3.98 1shqB1 GLY 53 H -0.15 0.45 -0.36 -0.55 8.43 7.82 1shqB1 GLY 53 HA2 -0.38 0.03 0.54 -0.51 4.01 3.68 1shqB1 GLY 53 HA3 -0.10 0.01 0.32 -0.51 4.01 3.73 1shqB1 LEU 54 H -0.26 0.44 -0.18 -0.55 8.37 7.83 1shqB1 LEU 54 HA -0.19 0.08 0.60 -0.75 4.35 4.09 1shqB1 LEU 54 HB2 -0.19 0.13 0.17 -0.04 1.64 1.70 1shqB1 LEU 54 HB3 -0.16 -0.04 0.05 -0.04 1.64 1.45 1shqB1 LEU 54 HG -0.42 0.18 0.09 -0.04 1.64 1.44 1shqB1 LEU 54 HD13 -0.21 -0.03 -0.00 -0.04 0.93 0.64 1shqB1 LEU 54 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.55 1shqB1 THR 55 H -0.24 0.31 0.03 -0.55 8.28 7.83 1shqB1 THR 55 HA -0.15 0.22 0.77 -0.75 4.39 4.48 1shqB1 THR 55 HB -0.13 0.03 0.12 -0.04 4.32 4.30 1shqB1 THR 55 HG23 -0.13 0.07 -0.02 -0.04 1.22 1.10 1shqB1 GLY 56 H -0.48 0.31 -0.24 -0.55 8.43 7.47 1shqB1 GLY 56 HA2 -0.58 0.01 0.30 -0.51 4.01 3.23 1shqB1 GLY 56 HA3 -0.20 0.14 0.49 -0.51 4.01 3.93 1shqB1 LYS 57 H -0.29 0.02 -0.32 -0.55 8.42 7.28 1shqB1 LYS 57 HA -0.01 0.19 0.73 -0.75 4.32 4.47 1shqB1 LYS 57 HB2 -0.11 -0.06 -0.00 -0.04 1.87 1.65 1shqB1 LYS 57 HB3 -0.03 -0.04 -0.16 -0.04 1.79 1.53 1shqB1 LYS 57 HG2 -0.04 0.04 -0.09 -0.04 1.46 1.33 1shqB1 LYS 57 HG3 -0.09 0.08 -0.15 -0.04 1.46 1.26 1shqB1 LYS 57 HD2 -0.07 -0.06 -0.07 -0.04 1.69 1.45 1shqB1 LYS 57 HD3 -0.04 0.05 -0.16 -0.04 1.68 1.49 1shqB1 LYS 57 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 1shqB1 LYS 57 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1shqB1 PHE 58 H -0.47 0.42 -0.03 -0.55 8.34 7.71 1shqB1 PHE 58 HA -0.02 0.05 0.12 -0.75 4.62 4.01 1shqB1 PHE 58 HB2 0.00 0.19 -0.38 -0.04 3.15 2.93 1shqB1 PHE 58 HB3 0.01 -0.18 0.16 -0.04 3.06 3.00 1shqB1 PHE 58 HD2 -0.01 0.05 -0.24 -0.04 7.28 7.03 1shqB1 PHE 58 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 1shqB1 PHE 58 HZ -0.02 0.01 0.03 -0.04 7.32 7.29 1shqB1 GLU 59 H 0.22 0.07 0.20 -0.55 8.60 8.54 1shqB1 GLU 59 HA 0.08 0.03 0.10 -0.75 4.29 3.74 1shqB1 GLU 59 HB2 0.11 0.00 0.12 -0.04 2.09 2.28 1shqB1 GLU 59 HB3 0.09 0.06 0.10 -0.04 1.99 2.19 1shqB1 GLU 59 HG2 0.06 0.05 0.05 -0.04 2.34 2.46 1shqB1 GLU 59 HG3 0.08 0.01 0.04 -0.04 2.34 2.42 1shqB1 ARG 60 H 0.12 0.29 -0.29 -0.55 8.46 8.03 1shqB1 ARG 60 HA 0.11 0.12 0.67 -0.75 4.34 4.49 1shqB1 ARG 60 HB2 0.07 0.08 -0.02 -0.04 1.90 1.99 1shqB1 ARG 60 HB3 0.07 -0.01 0.06 -0.04 1.80 1.87 1shqB1 ARG 60 HG2 0.17 -0.10 -0.04 -0.04 1.67 1.66 1shqB1 ARG 60 HG3 0.12 0.01 0.02 -0.04 1.67 1.77 1shqB1 ARG 60 HD2 0.20 -0.06 -0.01 -0.04 3.22 3.31 1shqB1 ARG 60 HD3 0.12 0.00 -0.00 -0.04 3.22 3.30 1shqB1 GLU 61 H 0.01 0.43 -0.37 -0.55 8.60 8.12 1shqB1 GLU 61 HA -0.05 0.02 0.40 -0.75 4.29 3.90 1shqB1 GLU 61 HB2 -0.07 -0.12 0.00 -0.04 2.09 1.86 1shqB1 GLU 61 HB3 -0.06 0.12 -0.07 -0.04 1.99 1.94 1shqB1 GLU 61 HG2 -0.12 -0.14 -0.19 -0.04 2.34 1.85 1shqB1 GLU 61 HG3 -0.13 0.04 -0.10 -0.04 2.34 2.12 1shqB1 LYS 62 H -0.11 0.19 0.11 -0.55 8.42 8.05 1shqB1 LYS 62 HA -0.13 0.18 0.78 -0.75 4.32 4.40 1shqB1 LYS 62 HB2 -0.11 -0.06 -0.03 -0.04 1.87 1.63 1shqB1 LYS 62 HB3 -0.14 0.07 -0.16 -0.04 1.79 1.52 1shqB1 LYS 62 HG2 -0.05 0.02 -0.07 -0.04 1.46 1.33 1shqB1 LYS 62 HG3 -0.04 0.16 -0.40 -0.04 1.46 1.13 1shqB1 LYS 62 HD2 -0.05 -0.06 -0.09 -0.04 1.69 1.46 1shqB1 LYS 62 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 1shqB1 LYS 62 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1shqB1 LYS 62 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1shqB1 ILE 63 H -0.34 0.17 0.07 -0.55 8.25 7.60 1shqB1 ILE 63 HA -0.50 0.09 0.53 -0.75 4.18 3.55 1shqB1 ILE 63 HB -0.78 0.06 0.08 -0.04 1.89 1.21 1shqB1 ILE 63 HG12 -0.36 0.02 -0.09 -0.04 1.49 1.01 1shqB1 ILE 63 HG13 -0.51 0.07 -0.04 -0.04 1.21 0.69 1shqB1 ILE 63 HG23 -2.24 -0.09 -0.09 -0.04 0.93 -1.53 1shqB1 ILE 63 HD13 -0.46 -0.01 -0.18 -0.04 0.88 0.19 1shqB1 SER 64 H -0.55 0.13 0.14 -0.55 8.46 7.63 1shqB1 SER 64 HA -0.26 0.16 0.13 -0.75 4.49 3.76 1shqB1 SER 64 HB2 -0.17 0.08 -0.05 -0.04 3.95 3.77 1shqB1 SER 64 HB3 -0.20 0.04 0.09 -0.04 3.93 3.82 1shqB1 TRP 65 H -0.92 -0.01 -0.32 -0.55 7.97 6.17 1shqB1 TRP 65 HA -1.50 0.17 0.14 -0.75 4.62 2.68 1shqB1 TRP 65 HB2 -0.79 0.10 0.03 -0.04 3.23 2.53 1shqB1 TRP 65 HB3 -0.66 -0.01 -0.02 -0.04 3.23 2.50 1shqB1 TRP 65 HD1 -1.86 0.11 -0.35 -0.04 7.22 5.08 1shqB1 TRP 65 HE1 -2.23 -0.00 -0.14 -0.04 10.20 7.79 1shqB1 TRP 65 HE3 -0.44 0.05 -0.02 -0.04 7.59 7.14 1shqB1 TRP 65 HZ2 -0.46 -0.02 -0.09 -0.04 7.44 6.83 1shqB1 TRP 65 HZ3 -0.26 -0.03 -0.18 -0.04 7.13 6.62 1shqB1 TRP 65 HH2 -0.22 -0.04 -0.07 -0.04 7.19 6.82 1shqB1 GLU 66 H -0.66 0.33 -0.58 -0.55 8.60 7.14 1shqB1 GLU 66 HA -0.07 0.14 0.50 -0.75 4.29 4.10 1shqB1 GLU 66 HB2 -0.32 0.10 0.10 -0.04 2.09 1.93 1shqB1 GLU 66 HB3 -0.09 0.07 0.11 -0.04 1.99 2.03 1shqB1 GLU 66 HG2 -0.07 0.07 -0.03 -0.04 2.34 2.28 1shqB1 GLU 66 HG3 -0.72 -0.16 -0.09 -0.04 2.34 1.33 1shqB1 GLU 67 H -0.22 0.35 -0.44 -0.55 8.60 7.75 1shqB1 GLU 67 HA 0.04 0.10 0.56 -0.75 4.29 4.24 1shqB1 GLU 67 HB2 0.06 0.08 0.04 -0.04 2.09 2.23 1shqB1 GLU 67 HB3 0.08 -0.03 0.06 -0.04 1.99 2.05 1shqB1 GLU 67 HG2 -0.10 -0.07 -0.19 -0.04 2.34 1.94 1shqB1 GLU 67 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.17 1shqB1 PHE 68 H 0.10 0.22 -0.35 -0.55 8.34 7.75 1shqB1 PHE 68 HA 0.13 0.01 0.48 -0.75 4.62 4.48 1shqB1 PHE 68 HB2 0.28 0.08 0.07 -0.04 3.15 3.54 1shqB1 PHE 68 HB3 0.23 0.16 0.11 -0.04 3.06 3.53 1shqB1 PHE 68 HD2 0.14 -0.04 -0.34 -0.04 7.28 7.00 1shqB1 PHE 68 HE2 0.05 0.01 -0.15 -0.04 7.38 7.25 1shqB1 PHE 68 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.17 1shqB1 ASP 69 H 0.34 0.10 0.23 -0.55 8.40 8.52 1shqB1 ASP 69 HA 0.13 0.19 0.64 -0.75 4.63 4.84 1shqB1 ASP 69 HB2 0.51 -0.04 0.13 -0.04 2.71 3.27 1shqB1 ASP 69 HB3 -0.00 0.00 0.14 -0.04 2.70 2.80 1shqB1 PHE 70 H 0.51 0.15 -0.07 -0.55 8.34 8.38 1shqB1 PHE 70 HA 0.15 0.17 1.02 -0.75 4.62 5.20 1shqB1 PHE 70 HB2 0.18 -0.01 0.14 -0.04 3.15 3.42 1shqB1 PHE 70 HB3 0.20 0.32 0.03 -0.04 3.06 3.58 1shqB1 PHE 70 HD2 0.15 -0.02 -0.14 -0.04 7.28 7.23 1shqB1 PHE 70 HE2 0.10 -0.00 -0.07 -0.04 7.38 7.37 1shqB1 PHE 70 HZ 0.04 0.00 -0.09 -0.04 7.32 7.23 1shqB1 ALA 71 H 0.10 0.29 0.28 -0.55 8.40 8.52 1shqB1 ALA 71 HA -0.07 0.30 1.05 -0.75 4.34 4.86 1shqB1 ALA 71 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.36 1shqB1 ALA 72 H -0.31 0.45 0.44 -0.55 8.40 8.43 1shqB1 ALA 72 HA 0.01 0.24 0.46 -0.75 4.34 4.29 1shqB1 ALA 72 HB3 0.29 0.03 -0.24 -0.04 1.41 1.45 1shqB1 LEU 73 H -0.04 0.61 0.39 -0.55 8.37 8.78 1shqB1 LEU 73 HA -0.12 0.30 1.08 -0.75 4.35 4.86 1shqB1 LEU 73 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.55 1shqB1 LEU 73 HB3 -0.05 -0.08 -0.02 -0.04 1.64 1.45 1shqB1 LEU 73 HG -0.09 0.04 -0.28 -0.04 1.64 1.27 1shqB1 LEU 73 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1shqB1 LEU 73 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.65 1shqB1 SER 74 H -0.03 0.50 0.30 -0.55 8.46 8.68 1shqB1 SER 74 HA 0.09 0.32 0.88 -0.75 4.49 5.02 1shqB1 SER 74 HB2 0.07 0.07 -0.27 -0.04 3.95 3.78 1shqB1 SER 74 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 1shqB1 LYS 75 H 0.07 0.64 0.37 -0.55 8.42 8.95 1shqB1 LYS 75 HA 0.08 0.05 0.83 -0.75 4.32 4.52 1shqB1 LYS 75 HB2 0.10 -0.06 0.29 -0.04 1.87 2.16 1shqB1 LYS 75 HB3 0.21 -0.01 0.12 -0.04 1.79 2.07 1shqB1 LYS 75 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.39 1shqB1 LYS 75 HG3 0.03 0.14 -0.07 -0.04 1.46 1.52 1shqB1 LYS 75 HD2 0.12 -0.01 -0.00 -0.04 1.69 1.76 1shqB1 LYS 75 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 1shqB1 LYS 75 HE2 0.00 0.03 -0.27 -0.04 2.99 2.71 1shqB1 LYS 75 HE3 0.10 -0.08 -0.06 -0.04 2.99 2.92 1shqB1 THR 76 H 0.09 0.19 0.21 -0.55 8.28 8.23 1shqB1 THR 76 HA 0.02 0.16 0.76 -0.75 4.39 4.57 1shqB1 THR 76 HB 0.10 -0.00 0.21 -0.04 4.32 4.59 1shqB1 THR 76 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1shqB1 TYR 77 H 0.25 -0.01 0.03 -0.55 8.29 8.01 1shqB1 TYR 77 HA 0.03 0.13 0.55 -0.75 4.56 4.52 1shqB1 TYR 77 HB2 0.01 0.06 0.19 -0.04 3.06 3.28 1shqB1 TYR 77 HB3 0.02 -0.02 0.22 -0.04 2.98 3.16 1shqB1 TYR 77 HD2 0.02 0.06 -0.10 -0.04 7.15 7.09 1shqB1 TYR 77 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1shqB1 ASN 78 H 0.11 0.46 0.24 -0.55 8.53 8.79 1shqB1 ASN 78 HA -0.07 0.27 1.04 -0.75 4.76 5.24 1shqB1 ASN 78 HB2 -0.01 0.28 0.32 -0.04 2.88 3.43 1shqB1 ASN 78 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.75 1shqB1 ASN 78 HD21 -0.00 -0.08 0.01 -0.04 7.03 6.92 1shqB1 ASN 78 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1shqB1 THR 79 H -0.00 0.39 0.04 -0.55 8.28 8.16 1shqB1 THR 79 HA 0.06 0.18 0.30 -0.75 4.39 4.18 1shqB1 THR 79 HB 0.01 0.08 0.03 -0.04 4.32 4.39 1shqB1 THR 79 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 1shqB1 ASP 80 H 0.01 -0.12 -0.17 -0.55 8.40 7.58 1shqB1 ASP 80 HA 0.01 0.33 0.68 -0.75 4.63 4.90 1shqB1 ASP 80 HB2 -0.01 0.04 0.19 -0.04 2.71 2.88 1shqB1 ASP 80 HB3 -0.02 0.13 0.00 -0.04 2.70 2.78 1shqB1 LYS 81 H 0.04 0.08 -0.05 -0.55 8.42 7.93 1shqB1 LYS 81 HA 0.01 0.29 0.97 -0.75 4.32 4.84 1shqB1 LYS 81 HB2 0.00 -0.12 -0.07 -0.04 1.87 1.64 1shqB1 LYS 81 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.76 1shqB1 LYS 81 HG2 -0.02 -0.06 -0.36 -0.04 1.46 0.98 1shqB1 LYS 81 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1shqB1 LYS 81 HD2 -0.02 -0.04 0.07 -0.04 1.69 1.66 1shqB1 LYS 81 HD3 -0.01 0.20 0.13 -0.04 1.68 1.96 1shqB1 LYS 81 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 1shqB1 LYS 81 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.86 1shqB1 GLN 82 H 0.02 0.19 0.13 -0.55 8.47 8.26 1shqB1 GLN 82 HA 0.07 0.12 0.54 -0.75 4.36 4.34 1shqB1 GLN 82 HB2 0.01 -0.05 0.09 -0.04 2.15 2.17 1shqB1 GLN 82 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1shqB1 GLN 82 HG2 -0.01 0.05 0.02 -0.04 2.40 2.43 1shqB1 GLN 82 HG3 0.00 -0.01 0.08 -0.04 2.39 2.42 1shqB1 GLN 82 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1shqB1 GLN 82 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.65 1shqB1 VAL 83 H 0.02 0.09 -0.08 -0.55 8.24 7.72 1shqB1 VAL 83 HA 0.05 0.15 0.66 -0.75 4.13 4.23 1shqB1 VAL 83 HB -0.01 -0.01 0.05 -0.04 2.12 2.12 1shqB1 VAL 83 HG13 0.02 0.08 -0.48 -0.04 0.97 0.55 1shqB1 VAL 83 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.79 1shqB1 THR 84 H 0.06 0.25 -0.01 -0.55 8.28 8.03 1shqB1 THR 84 HA 0.02 -0.05 0.35 -0.75 4.39 3.96 1shqB1 THR 84 HB 0.05 0.19 0.05 -0.04 4.32 4.58 1shqB1 THR 84 HG23 0.13 -0.00 -0.04 -0.04 1.22 1.27 1shqB1 ASP 85 H -0.00 0.00 0.17 -0.55 8.40 8.02 1shqB1 ASP 85 HA 0.07 0.27 0.76 -0.75 4.63 4.98 1shqB1 ASP 85 HB2 -0.01 -0.04 0.21 -0.04 2.71 2.84 1shqB1 ASP 85 HB3 -0.07 0.17 0.15 -0.04 2.70 2.91 1shqB1 SER 86 H 0.17 0.17 0.12 -0.55 8.46 8.37 1shqB1 SER 86 HA 0.25 0.18 0.42 -0.75 4.49 4.59 1shqB1 SER 86 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 1shqB1 SER 86 HB3 0.07 -0.01 -0.05 -0.04 3.93 3.89 1shqB1 ALA 87 H -0.02 -0.01 -0.14 -0.55 8.40 7.69 1shqB1 ALA 87 HA -0.09 0.19 0.42 -0.75 4.34 4.10 1shqB1 ALA 87 HB3 -0.11 -0.01 -0.19 -0.04 1.41 1.06 1shqB1 ALA 88 H -0.04 -0.12 -0.14 -0.55 8.40 7.56 1shqB1 ALA 88 HA -0.07 0.26 0.33 -0.75 4.34 4.10 1shqB1 ALA 88 HB3 -0.03 0.04 -0.11 -0.04 1.41 1.27 1shqB1 SER 89 H 0.04 0.15 -0.44 -0.55 8.46 7.66 1shqB1 SER 89 HA 0.07 0.10 0.42 -0.75 4.49 4.33 1shqB1 SER 89 HB2 0.31 0.06 0.07 -0.04 3.95 4.35 1shqB1 SER 89 HB3 0.16 0.09 0.05 -0.04 3.93 4.19 1shqB1 ALA 90 H -0.08 0.33 -0.34 -0.55 8.40 7.76 1shqB1 ALA 90 HA -1.49 0.01 0.24 -0.75 4.34 2.34 1shqB1 ALA 90 HB3 -0.21 0.01 0.08 -0.04 1.41 1.26 1shqB1 THR 91 H -0.19 0.38 -0.26 -0.55 8.28 7.67 1shqB1 THR 91 HA -0.20 0.05 0.41 -0.75 4.39 3.90 1shqB1 THR 91 HB -0.11 0.12 0.17 -0.04 4.32 4.47 1shqB1 THR 91 HG23 -0.09 0.08 -0.07 -0.04 1.22 1.10 1shqB1 ALA 92 H -0.12 0.27 -0.38 -0.55 8.40 7.63 1shqB1 ALA 92 HA 0.00 0.09 0.19 -0.75 4.34 3.87 1shqB1 ALA 92 HB3 0.04 -0.05 -0.01 -0.04 1.41 1.35 1shqB1 TYR 93 H -0.18 0.58 0.04 -0.55 8.29 8.19 1shqB1 TYR 93 HA 0.12 0.18 0.59 -0.75 4.56 4.71 1shqB1 TYR 93 HB2 0.30 -0.02 0.08 -0.04 3.06 3.38 1shqB1 TYR 93 HB3 0.15 0.00 0.02 -0.04 2.98 3.11 1shqB1 TYR 93 HD2 -0.11 0.02 -0.21 -0.04 7.15 6.81 1shqB1 TYR 93 HE2 -0.10 -0.10 -0.25 -0.04 6.85 6.36 1shqB1 LEU 94 H -0.35 0.49 -0.28 -0.55 8.37 7.68 1shqB1 LEU 94 HA -0.09 0.21 1.08 -0.75 4.35 4.80 1shqB1 LEU 94 HB2 -0.26 0.14 -0.09 -0.04 1.64 1.39 1shqB1 LEU 94 HB3 -0.17 -0.11 -0.00 -0.04 1.64 1.32 1shqB1 LEU 94 HG -0.52 -0.10 -0.31 -0.04 1.64 0.67 1shqB1 LEU 94 HD13 -0.18 -0.04 -0.15 -0.04 0.93 0.51 1shqB1 LEU 94 HD23 -0.30 0.02 -0.09 -0.04 0.89 0.48 1shqB1 THR 95 H -0.10 0.39 0.00 -0.55 8.28 8.02 1shqB1 THR 95 HA 0.04 0.29 1.06 -0.75 4.39 5.04 1shqB1 THR 95 HB 0.02 -0.01 -0.27 -0.04 4.32 4.01 1shqB1 THR 95 HG23 -0.14 -0.02 -0.28 -0.04 1.22 0.74 1shqB1 GLY 96 H 0.02 0.34 0.20 -0.55 8.43 8.45 1shqB1 GLY 96 HA2 0.16 0.23 0.39 -0.51 4.01 4.29 1shqB1 GLY 96 HA3 -0.03 0.07 0.18 -0.51 4.01 3.73 1shqB1 VAL 97 H 0.05 0.26 -0.08 -0.55 8.24 7.93 1shqB1 VAL 97 HA 0.09 0.11 0.82 -0.75 4.13 4.40 1shqB1 VAL 97 HB 0.03 -0.04 -0.14 -0.04 2.12 1.94 1shqB1 VAL 97 HG13 0.04 0.03 -0.15 -0.04 0.97 0.84 1shqB1 VAL 97 HG23 0.11 0.06 -0.23 -0.04 0.95 0.85 1shqB1 LYS 98 H 0.02 0.13 0.12 -0.55 8.42 8.13 1shqB1 LYS 98 HA -0.02 0.13 0.66 -0.75 4.32 4.34 1shqB1 LYS 98 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 1shqB1 LYS 98 HB3 -0.05 -0.08 0.09 -0.04 1.79 1.71 1shqB1 LYS 98 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 1shqB1 LYS 98 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 1shqB1 LYS 98 HD2 -0.24 -0.02 -0.02 -0.04 1.69 1.37 1shqB1 LYS 98 HD3 -0.23 0.20 0.12 -0.04 1.68 1.73 1shqB1 LYS 98 HE2 -0.10 -0.07 0.08 -0.04 2.99 2.87 1shqB1 LYS 98 HE3 -0.13 -0.17 0.06 -0.04 2.99 2.70 1shqB1 THR 99 H -0.03 0.19 0.24 -0.55 8.28 8.13 1shqB1 THR 99 HA -0.02 0.11 0.67 -0.75 4.39 4.39 1shqB1 THR 99 HB -0.04 0.14 -0.49 -0.04 4.32 3.89 1shqB1 THR 99 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 1shqB1 ASN 100 H -0.06 0.27 0.00 -0.55 8.53 8.20 1shqB1 ASN 100 HA -0.04 -0.05 0.62 -0.75 4.76 4.54 1shqB1 ASN 100 HB2 -0.09 0.07 -0.01 -0.04 2.88 2.81 1shqB1 ASN 100 HB3 -0.07 0.02 0.02 -0.04 2.79 2.72 1shqB1 ASN 100 HD21 -0.08 0.26 0.05 -0.04 7.03 7.22 1shqB1 ASN 100 HD22 -0.11 0.36 0.05 -0.04 7.74 8.00 1shqB1 GLN 101 H -0.04 0.13 0.14 -0.55 8.47 8.15 1shqB1 GLN 101 HA -0.05 -0.17 0.44 -0.75 4.36 3.82 1shqB1 GLN 101 HB2 -0.04 0.01 0.15 -0.04 2.15 2.23 1shqB1 GLN 101 HB3 -0.06 0.11 0.13 -0.04 2.02 2.16 1shqB1 GLN 101 HG2 -0.06 0.11 0.02 -0.04 2.40 2.43 1shqB1 GLN 101 HG3 -0.07 -0.08 0.05 -0.04 2.39 2.26 1shqB1 GLN 101 HE21 -0.06 0.38 0.06 -0.04 6.97 7.32 1shqB1 GLN 101 HE22 -0.07 0.04 0.02 -0.04 7.69 7.63 1shqB1 GLY 102 H -0.08 -0.09 0.21 -0.55 8.43 7.92 1shqB1 GLY 102 HA2 -0.12 -0.13 0.30 -0.51 4.01 3.54 1shqB1 GLY 102 HA3 -0.14 0.18 0.31 -0.51 4.01 3.85 1shqB1 VAL 103 H -0.11 0.38 -0.23 -0.55 8.24 7.73 1shqB1 VAL 103 HA -0.18 0.14 0.38 -0.75 4.13 3.72 1shqB1 VAL 103 HB -0.10 0.05 -0.07 -0.04 2.12 1.95 1shqB1 VAL 103 HG13 -0.10 0.02 -0.27 -0.04 0.97 0.57 1shqB1 VAL 103 HG23 -0.14 0.05 -0.28 -0.04 0.95 0.54 1shqB1 ILE 104 H -0.16 0.58 0.12 -0.55 8.25 8.25 1shqB1 ILE 104 HA -0.16 0.16 0.95 -0.75 4.18 4.37 1shqB1 ILE 104 HB -0.19 -0.08 -0.10 -0.04 1.89 1.49 1shqB1 ILE 104 HG12 -0.16 0.05 -0.23 -0.04 1.49 1.10 1shqB1 ILE 104 HG13 -0.17 -0.13 -0.50 -0.04 1.21 0.36 1shqB1 ILE 104 HG23 -0.26 0.08 -0.38 -0.04 0.93 0.33 1shqB1 ILE 104 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.49 1shqB1 GLY 105 H -0.17 0.11 0.09 -0.55 8.43 7.90 1shqB1 GLY 105 HA2 -0.20 0.05 0.33 -0.51 4.01 3.68 1shqB1 GLY 105 HA3 -0.35 0.37 0.48 -0.51 4.01 4.00 1shqB1 LEU 106 H -0.10 0.01 -0.45 -0.55 8.37 7.28 1shqB1 LEU 106 HA -0.02 0.39 0.60 -0.75 4.35 4.57 1shqB1 LEU 106 HB2 -0.05 -0.14 -0.21 -0.04 1.64 1.20 1shqB1 LEU 106 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1shqB1 LEU 106 HG -0.11 0.06 -0.58 -0.04 1.64 0.97 1shqB1 LEU 106 HD13 0.01 -0.04 -0.50 -0.04 0.93 0.36 1shqB1 LEU 106 HD23 -0.06 0.06 -0.17 -0.04 0.89 0.68 1shqB1 ASP 107 H 0.03 0.50 0.14 -0.55 8.40 8.52 1shqB1 ASP 107 HA -0.01 0.21 0.61 -0.75 4.63 4.68 1shqB1 ASP 107 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 1shqB1 ASP 107 HB3 0.04 0.17 -0.04 -0.04 2.70 2.83 1shqB1 ALA 108 H 0.00 0.25 0.16 -0.55 8.40 8.26 1shqB1 ALA 108 HA -0.04 -0.02 0.27 -0.75 4.34 3.79 1shqB1 ALA 108 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 1shqB1 ASN 109 H 0.01 0.05 -0.56 -0.55 8.53 7.48 1shqB1 ASN 109 HA -0.01 0.08 0.44 -0.75 4.76 4.51 1shqB1 ASN 109 HB2 0.07 -0.01 -0.01 -0.04 2.88 2.90 1shqB1 ASN 109 HB3 0.13 -0.00 -0.02 -0.04 2.79 2.85 1shqB1 ASN 109 HD21 0.05 0.04 -0.03 -0.04 7.03 7.04 1shqB1 ASN 109 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.71 1shqB1 THR 110 H -0.09 0.44 -0.30 -0.55 8.28 7.78 1shqB1 THR 110 HA -0.64 -0.04 0.17 -0.75 4.39 3.12 1shqB1 THR 110 HB -0.13 -0.07 -0.10 -0.04 4.32 3.98 1shqB1 THR 110 HG23 -0.10 -0.03 -0.31 -0.04 1.22 0.74 1shqB1 VAL 111 H -1.33 0.12 0.17 -0.55 8.24 6.64 1shqB1 VAL 111 HA -0.23 0.20 0.99 -0.75 4.13 4.33 1shqB1 VAL 111 HB -0.14 -0.09 0.15 -0.04 2.12 2.00 1shqB1 VAL 111 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 1shqB1 VAL 111 HG23 -0.24 0.04 0.02 -0.04 0.95 0.73 1shqB1 ARG 112 H -0.12 0.15 0.08 -0.55 8.46 8.01 1shqB1 ARG 112 HA -0.16 0.18 0.28 -0.75 4.34 3.88 1shqB1 ARG 112 HB2 -0.12 0.07 0.10 -0.04 1.90 1.91 1shqB1 ARG 112 HB3 -0.09 -0.03 0.06 -0.04 1.80 1.69 1shqB1 ARG 112 HG2 -0.22 -0.01 -0.07 -0.04 1.67 1.33 1shqB1 ARG 112 HG3 -0.20 0.02 0.03 -0.04 1.67 1.48 1shqB1 ARG 112 HD2 -0.11 0.07 -0.09 -0.04 3.22 3.04 1shqB1 ARG 112 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.04 1shqB1 THR 113 H -0.28 0.50 0.06 -0.55 8.28 8.02 1shqB1 THR 113 HA -0.23 -0.09 0.19 -0.75 4.39 3.50 1shqB1 THR 113 HB 0.03 0.30 0.34 -0.04 4.32 4.95 1shqB1 THR 113 HG23 0.18 -0.01 0.10 -0.04 1.22 1.45 1shqB1 ASN 114 H 0.09 0.45 -0.44 -0.55 8.53 8.08 1shqB1 ASN 114 HA 0.23 0.15 0.87 -0.75 4.76 5.26 1shqB1 ASN 114 HB2 0.17 0.10 -0.06 -0.04 2.88 3.05 1shqB1 ASN 114 HB3 0.36 0.04 0.18 -0.04 2.79 3.33 1shqB1 ASN 114 HD21 0.12 0.02 -0.00 -0.04 7.03 7.13 1shqB1 ASN 114 HD22 0.19 0.05 -0.01 -0.04 7.74 7.93 1shqB1 CYS 115 H 0.31 0.34 0.05 -0.55 8.50 8.64 1shqB1 CYS 115 HA 0.47 -0.03 0.21 -0.75 4.58 4.47 1shqB1 CYS 115 HB2 -0.08 0.02 0.04 -0.04 2.97 2.90 1shqB1 CYS 115 HB3 0.04 0.02 0.10 -0.04 2.97 3.09 1shqB1 SER 116 H 0.11 0.09 -0.39 -0.55 8.46 7.73 1shqB1 SER 116 HA 0.02 0.06 0.14 -0.75 4.49 3.95 1shqB1 SER 116 HB2 -0.18 0.02 -0.06 -0.04 3.95 3.68 1shqB1 SER 116 HB3 -0.13 0.05 -0.02 -0.04 3.93 3.79 1shqB1 TYR 117 H 0.27 0.42 -0.29 -0.55 8.29 8.14 1shqB1 TYR 117 HA 0.06 0.08 0.54 -0.75 4.56 4.49 1shqB1 TYR 117 HB2 0.05 0.10 0.07 -0.04 3.06 3.24 1shqB1 TYR 117 HB3 0.05 -0.01 0.00 -0.04 2.98 2.98 1shqB1 TYR 117 HD2 0.04 0.09 0.01 -0.04 7.15 7.24 1shqB1 TYR 117 HE2 0.02 0.02 -0.02 -0.04 6.85 6.84 1shqB1 GLN 118 H 0.21 0.49 -0.19 -0.55 8.47 8.44 1shqB1 GLN 118 HA 0.19 0.12 0.24 -0.75 4.36 4.15 1shqB1 GLN 118 HB2 0.11 0.20 -0.10 -0.04 2.15 2.33 1shqB1 GLN 118 HB3 0.19 -0.25 -0.03 -0.04 2.02 1.89 1shqB1 GLN 118 HG2 0.19 0.14 0.06 -0.04 2.40 2.75 1shqB1 GLN 118 HG3 0.16 0.09 -0.10 -0.04 2.39 2.49 1shqB1 GLN 118 HE21 0.17 0.25 -0.00 -0.04 6.97 7.35 1shqB1 GLN 118 HE22 0.12 -0.05 0.09 -0.04 7.69 7.81 1shqB1 LEU 119 H 0.12 0.34 -0.59 -0.55 8.37 7.69 1shqB1 LEU 119 HA 0.10 0.15 0.63 -0.75 4.35 4.49 1shqB1 LEU 119 HB2 0.01 0.12 0.04 -0.04 1.64 1.76 1shqB1 LEU 119 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 1shqB1 LEU 119 HG 0.07 0.05 -0.07 -0.04 1.64 1.63 1shqB1 LEU 119 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.79 1shqB1 LEU 119 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 1shqB1 ASP 120 H 0.13 0.42 -0.27 -0.55 8.40 8.13 1shqB1 ASP 120 HA -0.05 0.12 0.81 -0.75 4.63 4.75 1shqB1 ASP 120 HB2 -0.02 0.04 0.03 -0.04 2.71 2.72 1shqB1 ASP 120 HB3 0.08 0.12 0.23 -0.04 2.70 3.09 1shqB1 GLU 121 H -0.24 0.28 0.12 -0.55 8.60 8.22 1shqB1 GLU 121 HA -1.59 0.11 0.14 -0.75 4.29 2.20 1shqB1 GLU 121 HB2 -0.28 -0.02 0.13 -0.04 2.09 1.89 1shqB1 GLU 121 HB3 -0.31 0.03 -0.04 -0.04 1.99 1.63 1shqB1 GLU 121 HG2 -0.97 0.03 0.04 -0.04 2.34 1.40 1shqB1 GLU 121 HG3 -0.59 0.04 0.02 -0.04 2.34 1.77 1shqB1 SER 122 H -0.09 0.03 -0.39 -0.55 8.46 7.46 1shqB1 SER 122 HA -0.00 0.13 0.44 -0.75 4.49 4.30 1shqB1 SER 122 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 1shqB1 SER 122 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1shqB1 LEU 123 H 0.07 0.60 -0.15 -0.55 8.37 8.34 1shqB1 LEU 123 HA 0.10 0.09 0.72 -0.75 4.35 4.51 1shqB1 LEU 123 HB2 0.20 0.20 0.03 -0.04 1.64 2.03 1shqB1 LEU 123 HB3 0.12 -0.25 0.15 -0.04 1.64 1.62 1shqB1 LEU 123 HG 0.11 0.05 0.03 -0.04 1.64 1.79 1shqB1 LEU 123 HD13 0.25 -0.00 -0.03 -0.04 0.93 1.11 1shqB1 LEU 123 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.80 1shqB1 PHE 124 H 0.19 0.37 -0.41 -0.55 8.34 7.95 1shqB1 PHE 124 HA -0.16 0.13 0.55 -0.75 4.62 4.39 1shqB1 PHE 124 HB2 -0.25 0.18 0.12 -0.04 3.15 3.16 1shqB1 PHE 124 HB3 -1.00 0.03 -0.10 -0.04 3.06 1.95 1shqB1 PHE 124 HD2 -0.43 -0.06 -0.14 -0.04 7.28 6.61 1shqB1 PHE 124 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.94 1shqB1 PHE 124 HZ -0.11 0.08 -0.01 -0.04 7.32 7.24 1shqB1 THR 125 H -0.11 0.51 0.10 -0.55 8.28 8.23 1shqB1 THR 125 HA 0.01 0.17 0.71 -0.75 4.39 4.52 1shqB1 THR 125 HB 0.02 0.09 -0.06 -0.04 4.32 4.33 1shqB1 THR 125 HG23 0.02 -0.00 -0.35 -0.04 1.22 0.84 1shqB1 TYR 126 H 0.22 0.22 0.10 -0.55 8.29 8.27 1shqB1 TYR 126 HA -0.12 0.18 0.88 -0.75 4.56 4.74 1shqB1 TYR 126 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 1shqB1 TYR 126 HB3 -0.96 0.00 -0.03 -0.04 2.98 1.94 1shqB1 TYR 126 HD2 -0.31 -0.00 -0.08 -0.04 7.15 6.71 1shqB1 TYR 126 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 1shqB1 SER 127 H -0.09 0.13 0.17 -0.55 8.46 8.12 1shqB1 SER 127 HA -0.01 0.31 0.33 -0.75 4.49 4.37 1shqB1 SER 127 HB2 -0.08 -0.06 0.19 -0.04 3.95 3.96 1shqB1 SER 127 HB3 -0.09 0.17 0.05 -0.04 3.93 4.01 1shqB1 ILE 128 H -0.05 0.56 0.33 -0.55 8.25 8.54 1shqB1 ILE 128 HA 0.37 0.08 0.56 -0.75 4.18 4.43 1shqB1 ILE 128 HB 0.02 0.07 0.14 -0.04 1.89 2.08 1shqB1 ILE 128 HG12 -0.41 -0.01 -0.15 -0.04 1.49 0.89 1shqB1 ILE 128 HG13 0.24 -0.01 0.07 -0.04 1.21 1.46 1shqB1 ILE 128 HG23 -0.68 0.01 0.05 -0.04 0.93 0.27 1shqB1 ILE 128 HD13 0.16 0.02 -0.08 -0.04 0.88 0.94 1shqB1 ALA 129 H -0.19 0.10 -0.17 -0.55 8.40 7.59 1shqB1 ALA 129 HA -0.07 0.13 0.56 -0.75 4.34 4.21 1shqB1 ALA 129 HB3 0.18 0.06 0.06 -0.04 1.41 1.66 1shqB1 HIS 130 H 0.04 0.10 -0.16 -0.55 8.41 7.85 1shqB1 HIS 130 HA -0.05 0.04 0.52 -0.75 4.63 4.39 1shqB1 HIS 130 HB2 -0.13 -0.01 0.14 -0.04 3.26 3.22 1shqB1 HIS 130 HB3 -0.58 0.24 0.14 -0.04 3.20 2.96 1shqB1 HIS 130 HD2 -3.06 0.01 -0.19 -0.04 6.97 3.69 1shqB1 HIS 130 HE1 -0.25 0.00 -0.05 -0.04 7.75 7.41 1shqB1 TRP 131 H -0.11 0.38 -0.23 -0.55 7.97 7.47 1shqB1 TRP 131 HA -0.04 -0.01 0.32 -0.75 4.62 4.14 1shqB1 TRP 131 HB2 0.09 0.12 0.08 -0.04 3.23 3.48 1shqB1 TRP 131 HB3 0.02 -0.11 -0.04 -0.04 3.23 3.06 1shqB1 TRP 131 HD1 0.04 -0.03 -0.24 -0.04 7.22 6.95 1shqB1 TRP 131 HE1 0.10 0.17 -0.11 -0.04 10.20 10.32 1shqB1 TRP 131 HE3 -0.02 0.03 -0.01 -0.04 7.59 7.54 1shqB1 TRP 131 HZ2 0.14 0.01 -0.03 -0.04 7.44 7.52 1shqB1 TRP 131 HZ3 0.02 0.05 -0.07 -0.04 7.13 7.08 1shqB1 TRP 131 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.09 1shqB1 PHE 132 H 0.45 0.50 -0.16 -0.55 8.34 8.57 1shqB1 PHE 132 HA 0.11 0.08 0.39 -0.75 4.62 4.45 1shqB1 PHE 132 HB2 0.10 -0.02 0.15 -0.04 3.15 3.34 1shqB1 PHE 132 HB3 0.13 0.10 -0.17 -0.04 3.06 3.08 1shqB1 PHE 132 HD2 0.10 0.06 -0.10 -0.04 7.28 7.30 1shqB1 PHE 132 HE2 0.07 0.04 -0.14 -0.04 7.38 7.31 1shqB1 PHE 132 HZ 0.09 -0.00 -0.20 -0.04 7.32 7.17 1shqB1 GLN 133 H 0.16 0.45 -0.26 -0.55 8.47 8.27 1shqB1 GLN 133 HA 0.12 0.20 0.42 -0.75 4.36 4.35 1shqB1 GLN 133 HB2 0.01 0.05 0.24 -0.04 2.15 2.40 1shqB1 GLN 133 HB3 0.04 -0.08 0.05 -0.04 2.02 1.99 1shqB1 GLN 133 HG2 0.17 0.08 0.04 -0.04 2.40 2.65 1shqB1 GLN 133 HG3 0.21 0.07 0.04 -0.04 2.39 2.67 1shqB1 GLN 133 HE21 0.32 0.36 0.01 -0.04 6.97 7.62 1shqB1 GLN 133 HE22 0.47 -0.06 -0.12 -0.04 7.69 7.94 1shqB1 GLU 134 H -0.11 0.60 0.02 -0.55 8.60 8.56 1shqB1 GLU 134 HA -0.05 -0.03 0.37 -0.75 4.29 3.82 1shqB1 GLU 134 HB2 0.12 0.08 0.12 -0.04 2.09 2.37 1shqB1 GLU 134 HB3 0.07 -0.05 0.05 -0.04 1.99 2.02 1shqB1 GLU 134 HG2 -0.72 0.16 0.06 -0.04 2.34 1.80 1shqB1 GLU 134 HG3 -0.45 -0.10 -0.06 -0.04 2.34 1.69 1shqB1 ALA 135 H 0.05 0.37 -0.56 -0.55 8.40 7.71 1shqB1 ALA 135 HA 0.00 0.04 0.71 -0.75 4.34 4.34 1shqB1 ALA 135 HB3 -0.06 -0.00 0.15 -0.04 1.41 1.46 1shqB1 GLY 136 H 0.04 0.72 -0.22 -0.55 8.43 8.43 1shqB1 GLY 136 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 1shqB1 GLY 136 HA3 0.03 -0.03 0.52 -0.51 4.01 4.02 1shqB1 ARG 137 H 0.10 0.49 -0.02 -0.55 8.46 8.48 1shqB1 ARG 137 HA 0.13 0.09 0.81 -0.75 4.34 4.62 1shqB1 ARG 137 HB2 0.20 -0.04 -0.08 -0.04 1.90 1.94 1shqB1 ARG 137 HB3 0.34 0.03 -0.23 -0.04 1.80 1.89 1shqB1 ARG 137 HG2 0.08 0.09 -0.37 -0.04 1.67 1.42 1shqB1 ARG 137 HG3 0.04 -0.00 -0.59 -0.04 1.67 1.07 1shqB1 ARG 137 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.08 1shqB1 ARG 137 HD3 -0.24 -0.12 -0.06 -0.04 3.22 2.76 1shqB1 SER 138 H 0.22 0.46 0.31 -0.55 8.46 8.90 1shqB1 SER 138 HA 0.15 0.11 0.53 -0.75 4.49 4.53 1shqB1 SER 138 HB2 0.14 0.10 0.24 -0.04 3.95 4.38 1shqB1 SER 138 HB3 0.06 -0.07 0.18 -0.04 3.93 4.06 1shqB1 THR 139 H 0.12 0.23 0.38 -0.55 8.28 8.46 1shqB1 THR 139 HA 0.04 0.34 1.13 -0.75 4.39 5.15 1shqB1 THR 139 HB -0.16 -0.07 0.11 -0.04 4.32 4.17 1shqB1 THR 139 HG23 0.20 0.04 -0.14 -0.04 1.22 1.28 1shqB1 GLY 140 H -0.24 0.49 0.46 -0.55 8.43 8.61 1shqB1 GLY 140 HA2 -0.36 0.23 0.77 -0.51 4.01 4.14 1shqB1 GLY 140 HA3 -0.17 0.00 0.48 -0.51 4.01 3.81 1shqB1 VAL 141 H -0.11 0.53 0.29 -0.55 8.24 8.40 1shqB1 VAL 141 HA -0.14 0.20 0.93 -0.75 4.13 4.37 1shqB1 VAL 141 HB -0.08 0.08 -0.08 -0.04 2.12 2.00 1shqB1 VAL 141 HG13 0.15 0.02 0.08 -0.04 0.97 1.18 1shqB1 VAL 141 HG23 0.07 -0.03 0.02 -0.04 0.95 0.98 1shqB1 VAL 142 H -0.06 0.71 0.43 -0.55 8.24 8.77 1shqB1 VAL 142 HA 0.03 0.24 0.90 -0.75 4.13 4.55 1shqB1 VAL 142 HB -0.06 -0.01 0.15 -0.04 2.12 2.16 1shqB1 VAL 142 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.67 1shqB1 VAL 142 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 1shqB1 THR 143 H 0.07 0.62 0.33 -0.55 8.28 8.76 1shqB1 THR 143 HA 0.05 0.16 0.93 -0.75 4.39 4.77 1shqB1 THR 143 HB 0.07 0.14 -0.15 -0.04 4.32 4.34 1shqB1 THR 143 HG23 0.12 0.11 -0.13 -0.04 1.22 1.28 1shqB1 SER 144 H 0.05 0.23 0.35 -0.55 8.46 8.54 1shqB1 SER 144 HA 0.08 0.25 0.85 -0.75 4.49 4.92 1shqB1 SER 144 HB2 0.04 0.08 0.15 -0.04 3.95 4.19 1shqB1 SER 144 HB3 0.04 0.09 0.16 -0.04 3.93 4.18 1shqB1 THR 145 H 0.08 0.06 -0.05 -0.55 8.28 7.83 1shqB1 THR 145 HA 0.16 0.16 0.83 -0.75 4.39 4.78 1shqB1 THR 145 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 1shqB1 THR 145 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.04 1shqB1 ARG 146 H 0.55 0.07 0.03 -0.55 8.46 8.56 1shqB1 ARG 146 HA 0.11 0.08 -0.09 -0.75 4.34 3.68 1shqB1 ARG 146 HB2 0.09 -0.06 -0.07 -0.04 1.90 1.82 1shqB1 ARG 146 HB3 0.06 0.06 -0.08 -0.04 1.80 1.80 1shqB1 ARG 146 HG2 -0.14 0.03 -0.36 -0.04 1.67 1.16 1shqB1 ARG 146 HG3 -0.60 -0.07 -0.11 -0.04 1.67 0.85 1shqB1 ARG 146 HD2 -0.13 0.06 -0.01 -0.04 3.22 3.10 1shqB1 ARG 146 HD3 -0.28 0.02 0.01 -0.04 3.22 2.92 1shqB1 VAL 147 H 0.15 0.72 0.15 -0.55 8.24 8.71 1shqB1 VAL 147 HA 0.17 0.09 0.24 -0.75 4.13 3.88 1shqB1 VAL 147 HB 0.16 0.08 -0.01 -0.04 2.12 2.30 1shqB1 VAL 147 HG13 0.05 0.04 -0.29 -0.04 0.97 0.72 1shqB1 VAL 147 HG23 0.16 0.04 -0.17 -0.04 0.95 0.94 1shqB1 THR 148 H 0.19 -0.04 -0.49 -0.55 8.28 7.39 1shqB1 THR 148 HA 0.23 0.28 0.59 -0.75 4.39 4.74 1shqB1 THR 148 HB 0.05 -0.03 0.08 -0.04 4.32 4.38 1shqB1 THR 148 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1shqB1 HIS 149 H 0.27 0.41 -0.43 -0.55 8.41 8.11 1shqB1 HIS 149 HA 0.09 0.13 0.44 -0.75 4.63 4.52 1shqB1 HIS 149 HB2 0.21 0.09 0.06 -0.04 3.26 3.58 1shqB1 HIS 149 HB3 0.12 -0.04 -0.09 -0.04 3.20 3.14 1shqB1 HIS 149 HD2 0.09 -0.02 -0.00 -0.04 6.97 6.99 1shqB1 HIS 149 HE1 0.25 0.07 0.00 -0.04 7.75 8.03 1shqB1 ALA 150 H -0.54 0.07 0.06 -0.55 8.40 7.44 1shqB1 ALA 150 HA -0.13 0.15 0.01 -0.75 4.34 3.62 1shqB1 ALA 150 HB3 -0.16 -0.01 -0.14 -0.04 1.41 1.06 1shqB1 THR 151 H 0.01 -0.03 -0.23 -0.55 8.28 7.48 1shqB1 THR 151 HA 0.01 0.12 0.40 -0.75 4.39 4.17 1shqB1 THR 151 HB 0.10 0.02 0.03 -0.04 4.32 4.43 1shqB1 THR 151 HG23 0.14 0.02 -0.15 -0.04 1.22 1.19 1shqB1 PRO 152 HA 0.10 0.09 0.47 -0.51 4.44 4.59 1shqB1 PRO 152 HB2 0.28 0.29 -0.07 -0.04 2.28 2.74 1shqB1 PRO 152 HB3 0.16 -0.02 0.00 -0.04 2.02 2.12 1shqB1 PRO 152 HG2 0.17 0.17 -0.25 -0.04 2.03 2.09 1shqB1 PRO 152 HG3 0.18 0.01 -0.08 -0.04 2.03 2.09 1shqB1 PRO 152 HD2 0.14 -0.15 -0.29 -0.04 3.68 3.33 1shqB1 PRO 152 HD3 0.13 -0.00 -0.01 -0.04 3.65 3.72 1shqB1 ALA 153 H -0.05 0.43 -0.58 -0.55 8.40 7.66 1shqB1 ALA 153 HA -1.09 0.06 0.19 -0.75 4.34 2.74 1shqB1 ALA 153 HB3 -0.24 -0.01 -0.20 -0.04 1.41 0.92 1shqB1 GLY 154 H -0.17 0.43 -0.37 -0.55 8.43 7.77 1shqB1 GLY 154 HA2 -0.26 -0.01 0.29 -0.51 4.01 3.52 1shqB1 GLY 154 HA3 -0.23 -0.02 0.18 -0.51 4.01 3.44 1shqB1 THR 155 H -0.05 0.56 -0.33 -0.55 8.28 7.91 1shqB1 THR 155 HA -0.02 0.03 0.55 -0.75 4.39 4.20 1shqB1 THR 155 HB 0.27 -0.08 0.12 -0.04 4.32 4.58 1shqB1 THR 155 HG23 0.12 -0.00 0.03 -0.04 1.22 1.33 1shqB1 TYR 156 H -0.33 0.34 -0.27 -0.55 8.29 7.47 1shqB1 TYR 156 HA -0.08 0.16 0.90 -0.75 4.56 4.79 1shqB1 TYR 156 HB2 -0.17 -0.08 -0.08 -0.04 3.06 2.70 1shqB1 TYR 156 HB3 -0.05 0.03 -0.34 -0.04 2.98 2.58 1shqB1 TYR 156 HD2 0.10 0.00 -0.32 -0.04 7.15 6.88 1shqB1 TYR 156 HE2 0.06 0.03 -0.20 -0.04 6.85 6.70 1shqB1 ALA 157 H -0.59 0.68 0.19 -0.55 8.40 8.13 1shqB1 ALA 157 HA -0.17 0.23 0.50 -0.75 4.34 4.13 1shqB1 ALA 157 HB3 -0.32 -0.05 -0.12 -0.04 1.41 0.88 1shqB1 HIS 158 H -0.10 0.17 -0.04 -0.55 8.41 7.89 1shqB1 HIS 158 HA -0.32 0.36 0.83 -0.75 4.63 4.74 1shqB1 HIS 158 HB2 -0.58 -0.04 0.17 -0.04 3.26 2.77 1shqB1 HIS 158 HB3 -0.88 0.00 0.02 -0.04 3.20 2.29 1shqB1 HIS 158 HD2 -0.24 -0.05 -0.01 -0.04 6.97 6.63 1shqB1 HIS 158 HE1 -0.65 0.12 0.03 -0.04 7.75 7.21 1shqB1 VAL 159 H -0.12 0.52 0.11 -0.55 8.24 8.20 1shqB1 VAL 159 HA 0.11 0.28 0.87 -0.75 4.13 4.63 1shqB1 VAL 159 HB 0.10 -0.21 -0.07 -0.04 2.12 1.90 1shqB1 VAL 159 HG13 0.13 0.04 -0.21 -0.04 0.97 0.89 1shqB1 VAL 159 HG23 -0.12 -0.02 -0.30 -0.04 0.95 0.47 1shqB1 ALA 160 H 0.14 0.19 0.05 -0.55 8.40 8.23 1shqB1 ALA 160 HA -0.12 0.19 0.38 -0.75 4.34 4.03 1shqB1 ALA 160 HB3 0.07 0.01 -0.14 -0.04 1.41 1.31 1shqB1 ASP 161 H -0.80 0.15 -0.21 -0.55 8.40 6.99 1shqB1 ASP 161 HA -0.52 0.32 0.45 -0.75 4.63 4.13 1shqB1 ASP 161 HB2 -1.36 -0.00 -0.14 -0.04 2.71 1.17 1shqB1 ASP 161 HB3 -2.48 -0.04 0.05 -0.04 2.70 0.19 1shqB1 ARG 162 H -0.28 0.62 0.15 -0.55 8.46 8.40 1shqB1 ARG 162 HA -0.16 0.14 0.21 -0.75 4.34 3.78 1shqB1 ARG 162 HB2 -0.14 -0.07 -0.01 -0.04 1.90 1.64 1shqB1 ARG 162 HB3 -0.16 0.05 -0.08 -0.04 1.80 1.57 1shqB1 ARG 162 HG2 -0.17 0.16 0.11 -0.04 1.67 1.73 1shqB1 ARG 162 HG3 -0.17 -0.05 0.00 -0.04 1.67 1.41 1shqB1 ARG 162 HD2 -0.11 -0.17 -0.02 -0.04 3.22 2.88 1shqB1 ARG 162 HD3 -0.10 0.01 0.01 -0.04 3.22 3.10 1shqB1 ASP 163 H -0.28 0.08 -0.44 -0.55 8.40 7.22 1shqB1 ASP 163 HA -0.01 0.05 0.47 -0.75 4.63 4.39 1shqB1 ASP 163 HB2 -0.09 0.06 -0.04 -0.04 2.71 2.60 1shqB1 ASP 163 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1shqB1 TRP 164 H -0.07 0.62 -0.43 -0.55 7.97 7.54 1shqB1 TRP 164 HA -0.03 0.02 0.27 -0.75 4.62 4.13 1shqB1 TRP 164 HB2 -0.03 0.11 0.12 -0.04 3.23 3.40 1shqB1 TRP 164 HB3 -0.02 -0.03 0.07 -0.04 3.23 3.20 1shqB1 TRP 164 HD1 -0.00 -0.02 -0.54 -0.04 7.22 6.62 1shqB1 TRP 164 HE1 0.02 0.12 -0.09 -0.04 10.20 10.21 1shqB1 TRP 164 HE3 -0.01 0.09 -0.03 -0.04 7.59 7.60 1shqB1 TRP 164 HZ2 0.01 0.25 -0.03 -0.04 7.44 7.63 1shqB1 TRP 164 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.01 1shqB1 TRP 164 HH2 0.03 -0.03 -0.41 -0.04 7.19 6.74 1shqB1 GLU 165 H 0.10 0.55 0.03 -0.55 8.60 8.73 1shqB1 GLU 165 HA 0.03 0.10 0.47 -0.75 4.29 4.13 1shqB1 GLU 165 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1shqB1 GLU 165 HB3 -0.02 -0.08 -0.03 -0.04 1.99 1.81 1shqB1 GLU 165 HG2 0.06 0.29 -0.07 -0.04 2.34 2.58 1shqB1 GLU 165 HG3 0.06 0.11 -0.06 -0.04 2.34 2.40 1shqB1 ASN 166 H -0.01 0.15 0.07 -0.55 8.53 8.20 1shqB1 ASN 166 HA -0.12 0.18 0.63 -0.75 4.76 4.69 1shqB1 ASN 166 HB2 -0.18 0.05 0.23 -0.04 2.88 2.94 1shqB1 ASN 166 HB3 -0.21 0.09 0.01 -0.04 2.79 2.64 1shqB1 ASN 166 HD21 -0.13 0.10 -0.08 -0.04 7.03 6.87 1shqB1 ASN 166 HD22 -0.17 0.00 -0.11 -0.04 7.74 7.42 1shqB1 ASP 167 H -0.10 0.22 0.17 -0.55 8.40 8.14 1shqB1 ASP 167 HA -0.11 0.15 0.32 -0.75 4.63 4.24 1shqB1 ASP 167 HB2 -0.08 0.12 0.11 -0.04 2.71 2.81 1shqB1 ASP 167 HB3 -0.07 0.10 0.15 -0.04 2.70 2.85 1shqB1 SER 168 H -0.08 0.08 -0.16 -0.55 8.46 7.75 1shqB1 SER 168 HA -0.04 0.12 0.41 -0.75 4.49 4.22 1shqB1 SER 168 HB2 -0.03 0.09 0.09 -0.04 3.95 4.05 1shqB1 SER 168 HB3 -0.06 0.23 0.13 -0.04 3.93 4.19 1shqB1 ASP 169 H -0.03 0.14 -0.38 -0.55 8.40 7.59 1shqB1 ASP 169 HA 0.05 0.12 0.53 -0.75 4.63 4.57 1shqB1 ASP 169 HB2 0.12 0.01 0.17 -0.04 2.71 2.97 1shqB1 ASP 169 HB3 0.26 0.09 -0.08 -0.04 2.70 2.93 1shqB1 VAL 170 H -0.15 0.21 -0.14 -0.55 8.24 7.61 1shqB1 VAL 170 HA -0.95 0.02 0.33 -0.75 4.13 2.78 1shqB1 VAL 170 HB -0.30 0.11 0.14 -0.04 2.12 2.03 1shqB1 VAL 170 HG13 -0.60 0.06 -0.34 -0.04 0.97 0.04 1shqB1 VAL 170 HG23 -0.58 0.03 -0.09 -0.04 0.95 0.27 1shqB1 VAL 171 H -0.11 0.46 -0.08 -0.55 8.24 7.96 1shqB1 VAL 171 HA -0.09 0.16 0.48 -0.75 4.13 3.93 1shqB1 VAL 171 HB -0.03 0.03 0.18 -0.04 2.12 2.26 1shqB1 VAL 171 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1shqB1 VAL 171 HG23 -0.07 0.02 0.06 -0.04 0.95 0.91 1shqB1 HIS 172 H 0.10 0.38 -0.23 -0.55 8.41 8.11 1shqB1 HIS 172 HA 0.00 0.03 0.39 -0.75 4.63 4.29 1shqB1 HIS 172 HB2 0.01 0.04 0.18 -0.04 3.26 3.45 1shqB1 HIS 172 HB3 0.05 0.16 0.14 -0.04 3.20 3.51 1shqB1 HIS 172 HD2 0.07 -0.02 -0.14 -0.04 6.97 6.84 1shqB1 HIS 172 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1shqB1 ASP 173 H 0.10 0.27 -0.48 -0.55 8.40 7.74 1shqB1 ASP 173 HA 0.06 0.17 0.87 -0.75 4.63 4.97 1shqB1 ASP 173 HB2 0.34 0.03 0.10 -0.04 2.71 3.14 1shqB1 ASP 173 HB3 0.32 0.01 0.18 -0.04 2.70 3.17 1shqB1 ARG 174 H -0.04 0.61 -0.27 -0.55 8.46 8.21 1shqB1 ARG 174 HA -0.04 0.04 0.37 -0.75 4.34 3.95 1shqB1 ARG 174 HB2 0.00 0.16 0.09 -0.04 1.90 2.12 1shqB1 ARG 174 HB3 -0.02 -0.08 0.19 -0.04 1.80 1.85 1shqB1 ARG 174 HG2 -0.05 0.07 -0.24 -0.04 1.67 1.41 1shqB1 ARG 174 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.43 1shqB1 ARG 174 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 1shqB1 ARG 174 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1shqB1 GLU 175 H -0.13 0.37 -0.21 -0.55 8.60 8.09 1shqB1 GLU 175 HA -0.08 0.21 0.98 -0.75 4.29 4.65 1shqB1 GLU 175 HB2 -0.52 -0.00 -0.07 -0.04 2.09 1.46 1shqB1 GLU 175 HB3 -0.28 -0.15 0.05 -0.04 1.99 1.57 1shqB1 GLU 175 HG2 0.03 0.25 -0.25 -0.04 2.34 2.32 1shqB1 GLU 175 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.16 1shqB1 ASP 176 H -0.13 0.12 0.06 -0.55 8.40 7.91 1shqB1 ASP 176 HA -0.10 0.25 0.49 -0.75 4.63 4.51 1shqB1 ASP 176 HB2 -0.06 0.12 0.03 -0.04 2.71 2.75 1shqB1 ASP 176 HB3 -0.07 -0.02 0.17 -0.04 2.70 2.74 1shqB1 PRO 177 HA -0.16 0.18 0.21 -0.51 4.44 4.16 1shqB1 PRO 177 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.16 1shqB1 PRO 177 HB3 -0.12 -0.06 0.12 -0.04 2.02 1.92 1shqB1 PRO 177 HG2 -0.07 0.06 0.06 -0.04 2.03 2.03 1shqB1 PRO 177 HG3 -0.10 0.04 0.08 -0.04 2.03 2.01 1shqB1 PRO 177 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 1shqB1 PRO 177 HD3 -0.11 0.59 0.42 -0.04 3.65 4.51 1shqB1 GLU 178 H -0.07 0.04 -0.58 -0.55 8.60 7.44 1shqB1 GLU 178 HA -0.05 0.10 0.32 -0.75 4.29 3.91 1shqB1 GLU 178 HB2 -0.05 -0.07 0.00 -0.04 2.09 1.94 1shqB1 GLU 178 HB3 -0.04 0.07 -0.09 -0.04 1.99 1.89 1shqB1 GLU 178 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1shqB1 GLU 178 HG3 -0.04 -0.04 -0.03 -0.04 2.34 2.20 1shqB1 ILE 179 H -0.06 0.23 -0.17 -0.55 8.25 7.70 1shqB1 ILE 179 HA -0.03 0.32 1.06 -0.75 4.18 4.78 1shqB1 ILE 179 HB -0.02 0.06 0.06 -0.04 1.89 1.95 1shqB1 ILE 179 HG12 -0.04 -0.08 -0.09 -0.04 1.49 1.24 1shqB1 ILE 179 HG13 -0.02 0.04 -0.65 -0.04 1.21 0.54 1shqB1 ILE 179 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.72 1shqB1 ILE 179 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 1shqB1 CYS 180 H -0.09 0.41 -0.04 -0.55 8.50 8.24 1shqB1 CYS 180 HA -0.03 0.13 0.64 -0.75 4.58 4.56 1shqB1 CYS 180 HB2 -0.19 -0.06 -0.04 -0.04 2.97 2.63 1shqB1 CYS 180 HB3 -0.29 -0.08 -0.15 -0.04 2.97 2.42 1shqB1 ASP 181 H 0.03 0.27 -0.03 -0.55 8.40 8.13 1shqB1 ASP 181 HA 0.01 0.03 0.40 -0.75 4.63 4.32 1shqB1 ASP 181 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 1shqB1 ASP 181 HB3 0.09 -0.01 -0.06 -0.04 2.70 2.67 1shqB1 ASP 182 H -0.00 0.04 0.10 -0.55 8.40 7.99 1shqB1 ASP 182 HA 0.10 0.21 0.56 -0.75 4.63 4.74 1shqB1 ASP 182 HB2 0.00 0.00 -0.44 -0.04 2.71 2.23 1shqB1 ASP 182 HB3 -0.04 0.03 -0.29 -0.04 2.70 2.36 1shqB1 ILE 183 H 0.06 0.56 0.25 -0.55 8.25 8.57 1shqB1 ILE 183 HA 0.08 0.10 0.16 -0.75 4.18 3.76 1shqB1 ILE 183 HB 0.03 -0.06 0.22 -0.04 1.89 2.03 1shqB1 ILE 183 HG12 -0.06 -0.01 -0.13 -0.04 1.49 1.25 1shqB1 ILE 183 HG13 0.06 0.04 -0.08 -0.04 1.21 1.20 1shqB1 ILE 183 HG23 0.08 0.03 -0.15 -0.04 0.93 0.84 1shqB1 ILE 183 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.57 1shqB1 ALA 184 H -0.10 0.42 0.03 -0.55 8.40 8.19 1shqB1 ALA 184 HA -0.17 0.07 0.40 -0.75 4.34 3.89 1shqB1 ALA 184 HB3 -0.75 -0.04 0.08 -0.04 1.41 0.66 1shqB1 GLU 185 H -0.06 -0.01 -0.27 -0.55 8.60 7.71 1shqB1 GLU 185 HA -0.02 0.03 0.44 -0.75 4.29 3.99 1shqB1 GLU 185 HB2 0.05 -0.06 0.06 -0.04 2.09 2.10 1shqB1 GLU 185 HB3 0.17 0.11 -0.13 -0.04 1.99 2.10 1shqB1 GLU 185 HG2 0.39 0.08 0.01 -0.04 2.34 2.78 1shqB1 GLU 185 HG3 0.10 -0.11 0.02 -0.04 2.34 2.31 1shqB1 GLN 186 H 0.08 0.47 -0.28 -0.55 8.47 8.19 1shqB1 GLN 186 HA 0.13 0.01 0.31 -0.75 4.36 4.06 1shqB1 GLN 186 HB2 0.17 0.02 -0.04 -0.04 2.15 2.27 1shqB1 GLN 186 HB3 0.15 0.08 -0.06 -0.04 2.02 2.14 1shqB1 GLN 186 HG2 0.12 -0.03 -0.08 -0.04 2.40 2.37 1shqB1 GLN 186 HG3 0.10 0.20 -0.22 -0.04 2.39 2.43 1shqB1 GLN 186 HE21 0.07 0.30 -0.11 -0.04 6.97 7.19 1shqB1 GLN 186 HE22 0.10 0.28 -0.16 -0.04 7.69 7.88 1shqB1 LEU 187 H 0.05 0.36 -0.35 -0.55 8.37 7.89 1shqB1 LEU 187 HA -0.45 -0.00 0.33 -0.75 4.35 3.48 1shqB1 LEU 187 HB2 -0.29 -0.05 -0.01 -0.04 1.64 1.25 1shqB1 LEU 187 HB3 -0.02 0.08 0.05 -0.04 1.64 1.70 1shqB1 LEU 187 HG -0.19 0.08 -0.38 -0.04 1.64 1.11 1shqB1 LEU 187 HD13 -0.82 -0.00 -0.04 -0.04 0.93 0.03 1shqB1 LEU 187 HD23 0.03 -0.04 -0.16 -0.04 0.89 0.68 1shqB1 VAL 188 H -0.11 0.26 -0.26 -0.55 8.24 7.57 1shqB1 VAL 188 HA 0.02 0.22 0.66 -0.75 4.13 4.27 1shqB1 VAL 188 HB -0.61 -0.04 0.10 -0.04 2.12 1.53 1shqB1 VAL 188 HG13 -0.25 -0.00 -0.13 -0.04 0.97 0.54 1shqB1 VAL 188 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.85 1shqB1 PHE 189 H -0.06 0.57 0.04 -0.55 8.34 8.33 1shqB1 PHE 189 HA 0.02 0.19 0.63 -0.75 4.62 4.70 1shqB1 PHE 189 HB2 0.03 0.03 -0.00 -0.04 3.15 3.17 1shqB1 PHE 189 HB3 0.02 -0.03 0.03 -0.04 3.06 3.04 1shqB1 PHE 189 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1shqB1 PHE 189 HE2 0.02 -0.05 -0.06 -0.04 7.38 7.25 1shqB1 PHE 189 HZ 0.04 -0.09 -0.07 -0.04 7.32 7.16 1shqB1 ARG 190 H 0.09 0.40 -0.05 -0.55 8.46 8.36 1shqB1 ARG 190 HA 0.11 0.18 0.93 -0.75 4.34 4.80 1shqB1 ARG 190 HB2 0.13 0.03 0.08 -0.04 1.90 2.09 1shqB1 ARG 190 HB3 0.14 0.06 0.13 -0.04 1.80 2.09 1shqB1 ARG 190 HG2 0.12 0.04 -0.04 -0.04 1.67 1.74 1shqB1 ARG 190 HG3 0.16 -0.11 -0.40 -0.04 1.67 1.28 1shqB1 ARG 190 HD2 0.12 -0.02 -0.06 -0.04 3.22 3.21 1shqB1 ARG 190 HD3 0.14 -0.10 -0.08 -0.04 3.22 3.14 1shqB1 GLU 191 H 0.11 0.13 0.15 -0.55 8.60 8.44 1shqB1 GLU 191 HA 0.03 0.02 0.64 -0.75 4.29 4.24 1shqB1 GLU 191 HB2 0.10 0.04 0.09 -0.04 2.09 2.29 1shqB1 GLU 191 HB3 0.08 0.04 0.03 -0.04 1.99 2.10 1shqB1 GLU 191 HG2 0.12 0.03 0.01 -0.04 2.34 2.46 1shqB1 GLU 191 HG3 0.14 -0.06 0.10 -0.04 2.34 2.48 1shqB1 PRO 192 HA 0.08 0.06 0.36 -0.51 4.44 4.42 1shqB1 PRO 192 HB2 0.29 0.04 -0.12 -0.04 2.28 2.46 1shqB1 PRO 192 HB3 0.19 0.02 0.02 -0.04 2.02 2.21 1shqB1 PRO 192 HG2 0.19 0.09 0.13 -0.04 2.03 2.39 1shqB1 PRO 192 HG3 0.16 -0.09 0.15 -0.04 2.03 2.21 1shqB1 PRO 192 HD2 0.09 0.24 0.43 -0.04 3.68 4.40 1shqB1 PRO 192 HD3 0.15 0.08 0.26 -0.04 3.65 4.09 1shqB1 GLY 193 H -0.15 0.24 -0.18 -0.55 8.43 7.79 1shqB1 GLY 193 HA2 -1.60 -0.07 0.30 -0.51 4.01 2.13 1shqB1 GLY 193 HA3 -0.59 0.05 0.37 -0.51 4.01 3.33 1shqB1 LYS 194 H -0.10 0.54 -0.10 -0.55 8.42 8.21 1shqB1 LYS 194 HA -0.01 0.11 0.36 -0.75 4.32 4.02 1shqB1 LYS 194 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.82 1shqB1 LYS 194 HB3 0.00 -0.02 -0.36 -0.04 1.79 1.37 1shqB1 LYS 194 HG2 0.01 -0.11 -0.31 -0.04 1.46 1.01 1shqB1 LYS 194 HG3 0.00 -0.00 -0.30 -0.04 1.46 1.12 1shqB1 LYS 194 HD2 0.06 0.02 -0.76 -0.04 1.69 0.97 1shqB1 LYS 194 HD3 0.05 -0.16 -0.47 -0.04 1.68 1.06 1shqB1 LYS 194 HE2 0.02 0.02 -0.14 -0.04 2.99 2.85 1shqB1 LYS 194 HE3 0.06 0.12 -0.10 -0.04 2.99 3.03 1shqB1 ASN 195 H -0.02 0.26 -0.60 -0.55 8.53 7.63 1shqB1 ASN 195 HA 0.13 0.16 0.59 -0.75 4.76 4.88 1shqB1 ASN 195 HB2 0.16 0.07 -0.01 -0.04 2.88 3.06 1shqB1 ASN 195 HB3 0.16 -0.00 0.06 -0.04 2.79 2.96 1shqB1 ASN 195 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.93 1shqB1 ASN 195 HD22 0.08 -0.03 -0.01 -0.04 7.74 7.74 1shqB1 PHE 196 H 0.11 0.37 -0.09 -0.55 8.34 8.17 1shqB1 PHE 196 HA 0.13 -0.01 0.55 -0.75 4.62 4.54 1shqB1 PHE 196 HB2 0.13 0.11 0.06 -0.04 3.15 3.41 1shqB1 PHE 196 HB3 0.11 -0.03 -0.07 -0.04 3.06 3.03 1shqB1 PHE 196 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.22 1shqB1 PHE 196 HE2 0.10 -0.07 -0.17 -0.04 7.38 7.21 1shqB1 PHE 196 HZ 0.21 -0.04 -0.25 -0.04 7.32 7.19 1shqB1 LYS 197 H 0.18 0.42 0.49 -0.55 8.42 8.96 1shqB1 LYS 197 HA 0.20 0.14 0.63 -0.75 4.32 4.54 1shqB1 LYS 197 HB2 0.01 -0.08 0.20 -0.04 1.87 1.96 1shqB1 LYS 197 HB3 -0.06 0.10 0.17 -0.04 1.79 1.96 1shqB1 LYS 197 HG2 0.06 -0.13 0.25 -0.04 1.46 1.59 1shqB1 LYS 197 HG3 -0.05 -0.00 0.11 -0.04 1.46 1.48 1shqB1 LYS 197 HD2 -0.49 0.13 0.09 -0.04 1.69 1.38 1shqB1 LYS 197 HD3 0.05 0.10 -0.07 -0.04 1.68 1.72 1shqB1 LYS 197 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 1shqB1 LYS 197 HE3 0.07 0.01 0.05 -0.04 2.99 3.08 1shqB1 VAL 198 H 0.11 0.24 0.23 -0.55 8.24 8.27 1shqB1 VAL 198 HA 0.13 0.34 1.12 -0.75 4.13 4.97 1shqB1 VAL 198 HB -0.04 -0.12 0.14 -0.04 2.12 2.05 1shqB1 VAL 198 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 1shqB1 VAL 198 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.76 1shqB1 ILE 199 H 0.03 0.72 0.38 -0.55 8.25 8.84 1shqB1 ILE 199 HA 0.04 0.12 0.88 -0.75 4.18 4.46 1shqB1 ILE 199 HB -0.22 -0.04 0.17 -0.04 1.89 1.76 1shqB1 ILE 199 HG12 0.31 -0.02 -0.01 -0.04 1.49 1.73 1shqB1 ILE 199 HG13 0.24 0.03 -0.73 -0.04 1.21 0.71 1shqB1 ILE 199 HG23 -0.08 -0.04 -0.14 -0.04 0.93 0.62 1shqB1 ILE 199 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.71 1shqB1 MET 200 H 0.02 0.62 0.34 -0.55 8.47 8.91 1shqB1 MET 200 HA -0.02 0.38 1.01 -0.75 4.52 5.14 1shqB1 MET 200 HB2 0.07 0.03 0.18 -0.04 2.15 2.39 1shqB1 MET 200 HB3 0.21 -0.07 0.07 -0.04 2.03 2.20 1shqB1 MET 200 HG2 0.07 -0.01 0.18 -0.04 2.63 2.83 1shqB1 MET 200 HG3 0.05 0.02 -0.39 -0.04 2.56 2.20 1shqB1 MET 200 HE3 0.03 0.03 -0.07 -0.04 2.10 2.06 1shqB1 GLY 201 H 0.04 0.74 0.46 -0.55 8.43 9.13 1shqB1 GLY 201 HA2 0.18 0.19 0.40 -0.51 4.01 4.27 1shqB1 GLY 201 HA3 0.11 0.05 0.72 -0.51 4.01 4.38 1shqB1 GLY 202 H 0.13 0.51 0.09 -0.55 8.43 8.61 1shqB1 GLY 202 HA2 0.09 0.00 0.95 -0.51 4.01 4.54 1shqB1 GLY 202 HA3 0.11 0.18 0.23 -0.51 4.01 4.02 1shqB1 GLY 203 H 0.04 0.43 -0.11 -0.55 8.43 8.24 1shqB1 GLY 203 HA2 -0.08 0.07 0.27 -0.51 4.01 3.77 1shqB1 GLY 203 HA3 0.07 -0.06 0.64 -0.51 4.01 4.14 1shqB1 ARG 204 H 0.06 0.52 0.13 -0.55 8.46 8.61 1shqB1 ARG 204 HA 0.16 0.07 0.37 -0.75 4.34 4.19 1shqB1 ARG 204 HB2 0.23 -0.08 0.07 -0.04 1.90 2.07 1shqB1 ARG 204 HB3 0.42 -0.01 -0.03 -0.04 1.80 2.14 1shqB1 ARG 204 HG2 0.11 0.01 -0.01 -0.04 1.67 1.74 1shqB1 ARG 204 HG3 0.09 0.09 -0.11 -0.04 1.67 1.71 1shqB1 ARG 204 HD2 0.10 -0.07 -0.02 -0.04 3.22 3.19 1shqB1 ARG 204 HD3 0.08 0.29 -0.02 -0.04 3.22 3.53 1shqB1 ARG 205 H -0.37 0.47 -0.16 -0.55 8.46 7.84 1shqB1 ARG 205 HA -0.88 0.07 0.39 -0.75 4.34 3.17 1shqB1 ARG 205 HB2 -0.96 0.03 0.09 -0.04 1.90 1.02 1shqB1 ARG 205 HB3 -1.94 0.09 0.13 -0.04 1.80 0.03 1shqB1 ARG 205 HG2 -0.37 -0.05 -0.01 -0.04 1.67 1.20 1shqB1 ARG 205 HG3 -0.36 -0.07 -0.30 -0.04 1.67 0.90 1shqB1 ARG 205 HD2 -0.35 0.06 -0.06 -0.04 3.22 2.83 1shqB1 ARG 205 HD3 -0.37 -0.02 -0.01 -0.04 3.22 2.78 1shqB1 GLY 206 H -0.14 0.55 -0.31 -0.55 8.43 7.99 1shqB1 GLY 206 HA2 -0.30 -0.02 0.53 -0.51 4.01 3.71 1shqB1 GLY 206 HA3 -0.36 0.02 0.27 -0.51 4.01 3.44 1shqB1 PHE 207 H -0.02 0.59 -0.27 -0.55 8.34 8.09 1shqB1 PHE 207 HA -0.08 0.15 0.84 -0.75 4.62 4.78 1shqB1 PHE 207 HB2 0.04 0.15 0.06 -0.04 3.15 3.36 1shqB1 PHE 207 HB3 -0.04 -0.16 0.08 -0.04 3.06 2.90 1shqB1 PHE 207 HD2 -0.10 0.03 -0.08 -0.04 7.28 7.09 1shqB1 PHE 207 HE2 -0.10 0.05 -0.13 -0.04 7.38 7.15 1shqB1 PHE 207 HZ -0.07 0.03 -0.17 -0.04 7.32 7.07 1shqB1 PHE 208 H -0.35 0.26 0.06 -0.55 8.34 7.75 1shqB1 PHE 208 HA -0.19 0.27 0.84 -0.75 4.62 4.79 1shqB1 PHE 208 HB2 -0.14 0.07 0.07 -0.04 3.15 3.11 1shqB1 PHE 208 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.91 1shqB1 PHE 208 HD2 0.01 0.07 -0.24 -0.04 7.28 7.08 1shqB1 PHE 208 HE2 0.08 0.03 -0.30 -0.04 7.38 7.14 1shqB1 PHE 208 HZ 0.29 -0.03 -0.14 -0.04 7.32 7.40 1shqB1 PRO 209 HA -0.11 0.04 0.44 -0.51 4.44 4.29 1shqB1 PRO 209 HB2 -0.02 -0.14 -0.05 -0.04 2.28 2.04 1shqB1 PRO 209 HB3 -0.06 -0.13 -0.05 -0.04 2.02 1.74 1shqB1 PRO 209 HG2 -0.16 0.10 -0.10 -0.04 2.03 1.83 1shqB1 PRO 209 HG3 -0.23 0.08 -0.41 -0.04 2.03 1.42 1shqB1 PRO 209 HD2 -0.23 0.08 0.08 -0.04 3.68 3.58 1shqB1 PRO 209 HD3 -0.59 0.25 0.11 -0.04 3.65 3.38 1shqB1 GLU 210 H -0.03 0.53 0.12 -0.55 8.60 8.68 1shqB1 GLU 210 HA 0.01 0.37 0.35 -0.75 4.29 4.26 1shqB1 GLU 210 HB2 0.01 -0.07 -0.02 -0.04 2.09 1.97 1shqB1 GLU 210 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 1shqB1 GLU 210 HG2 -0.03 0.09 -0.06 -0.04 2.34 2.30 1shqB1 GLU 210 HG3 -0.03 0.10 0.06 -0.04 2.34 2.43 1shqB1 GLU 211 H 0.03 -0.05 -0.36 -0.55 8.60 7.67 1shqB1 GLU 211 HA 0.05 0.15 0.50 -0.75 4.29 4.24 1shqB1 GLU 211 HB2 0.07 -0.06 -0.05 -0.04 2.09 2.01 1shqB1 GLU 211 HB3 0.06 0.04 0.03 -0.04 1.99 2.07 1shqB1 GLU 211 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 1shqB1 GLU 211 HG3 0.03 0.06 -0.03 -0.04 2.34 2.36 1shqB1 ALA 212 H 0.14 0.32 -0.39 -0.55 8.40 7.92 1shqB1 ALA 212 HA 0.10 0.19 0.87 -0.75 4.34 4.75 1shqB1 ALA 212 HB3 0.21 -0.01 -0.01 -0.04 1.41 1.56 1shqB1 LEU 213 H -0.01 0.15 0.09 -0.55 8.37 8.05 1shqB1 LEU 213 HA 0.16 0.28 0.59 -0.75 4.35 4.63 1shqB1 LEU 213 HB2 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1shqB1 LEU 213 HB3 -0.01 -0.06 -0.15 -0.04 1.64 1.38 1shqB1 LEU 213 HG 0.03 -0.05 -0.26 -0.04 1.64 1.32 1shqB1 LEU 213 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.84 1shqB1 LEU 213 HD23 0.04 0.11 -0.23 -0.04 0.89 0.77 1shqB1 ASP 214 H 0.13 0.43 -0.02 -0.55 8.40 8.40 1shqB1 ASP 214 HA -0.50 0.02 0.40 -0.75 4.63 3.79 1shqB1 ASP 214 HB2 0.51 0.21 0.12 -0.04 2.71 3.51 1shqB1 ASP 214 HB3 0.07 -0.37 0.11 -0.04 2.70 2.47 1shqB1 ILE 215 H -0.33 0.10 0.17 -0.55 8.25 7.64 1shqB1 ILE 215 HA -0.30 0.13 0.52 -0.75 4.18 3.77 1shqB1 ILE 215 HB -0.56 -0.03 0.09 -0.04 1.89 1.35 1shqB1 ILE 215 HG12 -0.49 0.06 0.06 -0.04 1.49 1.08 1shqB1 ILE 215 HG13 -0.43 -0.03 0.09 -0.04 1.21 0.80 1shqB1 ILE 215 HG23 -1.36 0.02 -0.02 -0.04 0.93 -0.47 1shqB1 ILE 215 HD13 -1.06 0.01 -0.00 -0.04 0.88 -0.21 1shqB1 GLU 216 H -0.16 0.19 0.08 -0.55 8.60 8.17 1shqB1 GLU 216 HA 0.01 0.05 0.39 -0.75 4.29 3.98 1shqB1 GLU 216 HB2 0.01 0.28 0.01 -0.04 2.09 2.35 1shqB1 GLU 216 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 1shqB1 GLU 216 HG2 0.20 -0.01 -0.01 -0.04 2.34 2.47 1shqB1 GLU 216 HG3 0.13 -0.04 -0.22 -0.04 2.34 2.17 1shqB1 ASP 217 H -0.02 0.37 -0.26 -0.55 8.40 7.94 1shqB1 ASP 217 HA -0.01 0.24 0.75 -0.75 4.63 4.84 1shqB1 ASP 217 HB2 -0.06 -0.13 -0.02 -0.04 2.71 2.46 1shqB1 ASP 217 HB3 -0.07 0.04 0.04 -0.04 2.70 2.67 1shqB1 GLY 218 H -0.04 0.42 -0.14 -0.55 8.43 8.12 1shqB1 GLY 218 HA2 -0.03 0.04 0.19 -0.51 4.01 3.71 1shqB1 GLY 218 HA3 -0.03 0.09 0.31 -0.51 4.01 3.87 1shqB1 ILE 219 H -0.04 -0.08 -0.23 -0.55 8.25 7.34 1shqB1 ILE 219 HA -0.09 0.19 0.54 -0.75 4.18 4.06 1shqB1 ILE 219 HB -0.61 -0.16 0.06 -0.04 1.89 1.14 1shqB1 ILE 219 HG12 -0.23 0.09 -0.02 -0.04 1.49 1.29 1shqB1 ILE 219 HG13 -0.18 0.01 -0.18 -0.04 1.21 0.81 1shqB1 ILE 219 HG23 -0.51 0.08 -0.03 -0.04 0.93 0.43 1shqB1 ILE 219 HD13 -0.43 -0.03 -0.00 -0.04 0.88 0.37 1shqB1 PRO 220 HA 0.20 0.34 0.69 -0.51 4.44 5.15 1shqB1 PRO 220 HB2 0.05 -0.06 0.10 -0.04 2.28 2.33 1shqB1 PRO 220 HB3 0.06 0.34 0.22 -0.04 2.02 2.60 1shqB1 PRO 220 HG2 0.02 -0.03 0.12 -0.04 2.03 2.10 1shqB1 PRO 220 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1shqB1 PRO 220 HD2 -0.02 0.00 0.26 -0.04 3.68 3.88 1shqB1 PRO 220 HD3 -0.00 0.30 0.29 -0.04 3.65 4.20 1shqB1 GLY 221 H 0.29 0.54 0.15 -0.55 8.43 8.86 1shqB1 GLY 221 HA2 -0.51 -0.07 0.46 -0.51 4.01 3.37 1shqB1 GLY 221 HA3 -0.73 0.10 0.11 -0.51 4.01 2.98 1shqB1 GLU 222 H -0.42 0.52 0.33 -0.55 8.60 8.48 1shqB1 GLU 222 HA -0.09 0.26 0.82 -0.75 4.29 4.52 1shqB1 GLU 222 HB2 -0.23 0.05 0.02 -0.04 2.09 1.89 1shqB1 GLU 222 HB3 -0.13 -0.14 0.03 -0.04 1.99 1.71 1shqB1 GLU 222 HG2 -0.05 0.14 -0.08 -0.04 2.34 2.30 1shqB1 GLU 222 HG3 -0.20 -0.01 -0.06 -0.04 2.34 2.02 1shqB1 ARG 223 H -0.23 0.45 0.07 -0.55 8.46 8.19 1shqB1 ARG 223 HA -0.11 -0.15 0.36 -0.75 4.34 3.68 1shqB1 ARG 223 HB2 -0.13 0.04 -0.40 -0.04 1.90 1.37 1shqB1 ARG 223 HB3 -0.09 -0.19 -0.03 -0.04 1.80 1.45 1shqB1 ARG 223 HG2 -0.16 -0.17 -0.00 -0.04 1.67 1.29 1shqB1 ARG 223 HG3 -0.20 0.11 -0.31 -0.04 1.67 1.23 1shqB1 ARG 223 HD2 -0.13 0.14 -0.11 -0.04 3.22 3.07 1shqB1 ARG 223 HD3 -0.07 0.26 -0.23 -0.04 3.22 3.14 1shqB1 GLU 224 H -0.06 0.02 0.21 -0.55 8.60 8.22 1shqB1 GLU 224 HA -0.03 0.23 0.93 -0.75 4.29 4.66 1shqB1 GLU 224 HB2 -0.04 -0.06 0.05 -0.04 2.09 2.00 1shqB1 GLU 224 HB3 -0.03 0.08 0.17 -0.04 1.99 2.17 1shqB1 GLU 224 HG2 -0.03 0.07 0.00 -0.04 2.34 2.35 1shqB1 GLU 224 HG3 -0.04 0.09 -0.16 -0.04 2.34 2.19 1shqB1 ASP 225 H -0.04 -0.04 -0.02 -0.55 8.40 7.75 1shqB1 ASP 225 HA -0.02 0.35 0.89 -0.75 4.63 5.10 1shqB1 ASP 225 HB2 -0.01 0.14 0.16 -0.04 2.71 2.95 1shqB1 ASP 225 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.64 1shqB1 GLY 226 H -0.02 0.06 -0.42 -0.55 8.43 7.51 1shqB1 GLY 226 HA2 0.00 -0.02 0.19 -0.51 4.01 3.67 1shqB1 GLY 226 HA3 0.04 0.14 0.26 -0.51 4.01 3.94 1shqB1 LYS 227 H -0.00 -0.11 -0.49 -0.55 8.42 7.26 1shqB1 LYS 227 HA 0.12 0.20 0.46 -0.75 4.32 4.34 1shqB1 LYS 227 HB2 0.05 -0.15 -0.02 -0.04 1.87 1.70 1shqB1 LYS 227 HB3 0.14 0.03 -0.15 -0.04 1.79 1.77 1shqB1 LYS 227 HG2 0.10 0.09 -0.05 -0.04 1.46 1.56 1shqB1 LYS 227 HG3 0.05 0.09 -0.06 -0.04 1.46 1.50 1shqB1 LYS 227 HD2 0.12 -0.13 -0.04 -0.04 1.69 1.60 1shqB1 LYS 227 HD3 0.31 0.05 -0.06 -0.04 1.68 1.94 1shqB1 LYS 227 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 1shqB1 LYS 227 HE3 0.00 0.06 -0.03 -0.04 2.99 2.99 1shqB1 HIS 228 H 0.24 0.26 0.09 -0.55 8.41 8.45 1shqB1 HIS 228 HA 0.11 0.17 0.90 -0.75 4.63 5.06 1shqB1 HIS 228 HB2 0.05 0.06 0.24 -0.04 3.26 3.57 1shqB1 HIS 228 HB3 0.04 -0.14 0.17 -0.04 3.20 3.23 1shqB1 HIS 228 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 1shqB1 HIS 228 HE1 0.04 0.02 -0.06 -0.04 7.75 7.71 1shqB1 LEU 229 H 0.11 0.63 0.11 -0.55 8.37 8.67 1shqB1 LEU 229 HA 0.07 0.09 0.38 -0.75 4.35 4.14 1shqB1 LEU 229 HB2 0.27 0.01 0.09 -0.04 1.64 1.96 1shqB1 LEU 229 HB3 0.05 0.08 0.01 -0.04 1.64 1.74 1shqB1 LEU 229 HG 0.03 -0.02 -0.12 -0.04 1.64 1.49 1shqB1 LEU 229 HD13 -0.16 0.02 -0.15 -0.04 0.93 0.61 1shqB1 LEU 229 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.74 1shqB1 ILE 230 H 0.06 0.16 -0.10 -0.55 8.25 7.82 1shqB1 ILE 230 HA -0.15 0.17 0.52 -0.75 4.18 3.97 1shqB1 ILE 230 HB -0.22 -0.04 0.01 -0.04 1.89 1.61 1shqB1 ILE 230 HG12 -0.05 -0.02 0.01 -0.04 1.49 1.39 1shqB1 ILE 230 HG13 -0.37 0.00 -0.03 -0.04 1.21 0.78 1shqB1 ILE 230 HG23 -0.92 0.02 -0.12 -0.04 0.93 -0.12 1shqB1 ILE 230 HD13 -0.66 0.02 -0.09 -0.04 0.88 0.11 1shqB1 THR 231 H 0.05 0.07 -0.15 -0.55 8.28 7.70 1shqB1 THR 231 HA 0.04 0.12 0.65 -0.75 4.39 4.44 1shqB1 THR 231 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1shqB1 THR 231 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1shqB1 ASP 232 H 0.10 0.37 -0.17 -0.55 8.40 8.15 1shqB1 ASP 232 HA 0.09 0.03 0.42 -0.75 4.63 4.42 1shqB1 ASP 232 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 1shqB1 ASP 232 HB3 0.15 0.07 -0.06 -0.04 2.70 2.82 1shqB1 TRP 233 H 0.17 0.35 -0.27 -0.55 7.97 7.68 1shqB1 TRP 233 HA -0.12 0.13 0.40 -0.75 4.62 4.27 1shqB1 TRP 233 HB2 -0.15 -0.01 0.13 -0.04 3.23 3.15 1shqB1 TRP 233 HB3 -0.15 0.01 0.20 -0.04 3.23 3.25 1shqB1 TRP 233 HD1 -0.15 0.04 -0.00 -0.04 7.22 7.07 1shqB1 TRP 233 HE1 -0.06 0.19 -0.10 -0.04 10.20 10.18 1shqB1 TRP 233 HE3 -0.08 -0.02 -0.19 -0.04 7.59 7.26 1shqB1 TRP 233 HZ2 0.09 0.17 -0.25 -0.04 7.44 7.42 1shqB1 TRP 233 HZ3 0.05 -0.05 -0.28 -0.04 7.13 6.81 1shqB1 TRP 233 HH2 0.10 -0.02 -0.48 -0.04 7.19 6.75 1shqB1 LEU 234 H 0.20 0.52 -0.07 -0.55 8.37 8.47 1shqB1 LEU 234 HA -0.13 0.05 0.31 -0.75 4.35 3.82 1shqB1 LEU 234 HB2 0.08 0.02 0.21 -0.04 1.64 1.91 1shqB1 LEU 234 HB3 0.06 -0.02 -0.00 -0.04 1.64 1.64 1shqB1 LEU 234 HG 0.34 0.07 0.01 -0.04 1.64 2.03 1shqB1 LEU 234 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 1shqB1 LEU 234 HD23 0.29 0.00 -0.14 -0.04 0.89 1.00 1shqB1 ASP 235 H -0.00 0.62 -0.07 -0.55 8.40 8.40 1shqB1 ASP 235 HA -0.04 -0.03 0.40 -0.75 4.63 4.22 1shqB1 ASP 235 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1shqB1 ASP 235 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 1shqB1 ASP 236 H -0.11 0.53 -0.26 -0.55 8.40 8.01 1shqB1 ASP 236 HA -0.09 -0.03 0.40 -0.75 4.63 4.16 1shqB1 ASP 236 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.68 1shqB1 ASP 236 HB3 -0.28 0.15 0.16 -0.04 2.70 2.70 1shqB1 LYS 237 H -0.42 0.41 -0.18 -0.55 8.42 7.68 1shqB1 LYS 237 HA -0.41 0.08 0.39 -0.75 4.32 3.63 1shqB1 LYS 237 HB2 -0.43 0.01 0.08 -0.04 1.87 1.49 1shqB1 LYS 237 HB3 -0.34 -0.03 -0.16 -0.04 1.79 1.22 1shqB1 LYS 237 HG2 -1.48 0.13 -0.00 -0.04 1.46 0.07 1shqB1 LYS 237 HG3 -1.17 -0.07 -0.07 -0.04 1.46 0.11 1shqB1 LYS 237 HD2 -1.76 0.01 -0.05 -0.04 1.69 -0.15 1shqB1 LYS 237 HD3 -0.78 -0.08 -0.14 -0.04 1.68 0.65 1shqB1 LYS 237 HE2 -1.83 -0.06 -0.00 -0.04 2.99 1.06 1shqB1 LYS 237 HE3 -1.18 -0.02 -0.06 -0.04 2.99 1.70 1shqB1 ALA 238 H -0.14 0.58 0.01 -0.55 8.40 8.30 1shqB1 ALA 238 HA -0.05 0.17 0.48 -0.75 4.34 4.19 1shqB1 ALA 238 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1shqB1 SER 239 H -0.07 0.67 -0.09 -0.55 8.46 8.42 1shqB1 SER 239 HA -0.03 0.00 0.51 -0.75 4.49 4.22 1shqB1 SER 239 HB2 -0.02 -0.09 0.15 -0.04 3.95 3.94 1shqB1 SER 239 HB3 -0.03 -0.00 0.14 -0.04 3.93 4.00 1shqB1 GLN 240 H -0.07 0.40 -0.60 -0.55 8.47 7.65 1shqB1 GLN 240 HA -0.03 0.05 0.66 -0.75 4.36 4.29 1shqB1 GLN 240 HB2 -0.07 0.16 0.15 -0.04 2.15 2.35 1shqB1 GLN 240 HB3 -0.01 -0.08 0.13 -0.04 2.02 2.02 1shqB1 GLN 240 HG2 -0.04 -0.10 0.02 -0.04 2.40 2.24 1shqB1 GLN 240 HG3 -0.09 0.16 0.03 -0.04 2.39 2.45 1shqB1 GLN 240 HE21 -0.18 0.05 -0.09 -0.04 6.97 6.71 1shqB1 GLN 240 HE22 -0.12 -0.05 -0.08 -0.04 7.69 7.39 1shqB1 GLY 241 H -0.03 0.50 -0.21 -0.55 8.43 8.15 1shqB1 GLY 241 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1shqB1 GLY 241 HA3 -0.00 0.03 0.61 -0.51 4.01 4.13 1shqB1 ALA 242 H -0.01 0.41 0.01 -0.55 8.40 8.26 1shqB1 ALA 242 HA 0.03 0.17 0.85 -0.75 4.34 4.64 1shqB1 ALA 242 HB3 0.12 0.01 -0.03 -0.04 1.41 1.47 1shqB1 THR 243 H 0.04 0.15 0.22 -0.55 8.28 8.14 1shqB1 THR 243 HA 0.02 0.11 0.72 -0.75 4.39 4.49 1shqB1 THR 243 HB 0.04 -0.03 0.12 -0.04 4.32 4.40 1shqB1 THR 243 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1shqB1 ALA 244 H 0.04 0.22 0.26 -0.55 8.40 8.38 1shqB1 ALA 244 HA 0.15 0.27 1.08 -0.75 4.34 5.09 1shqB1 ALA 244 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.21 1shqB1 SER 245 H 0.31 0.73 0.35 -0.55 8.46 9.30 1shqB1 SER 245 HA 0.20 0.09 0.93 -0.75 4.49 4.96 1shqB1 SER 245 HB2 0.09 0.04 -0.11 -0.04 3.95 3.92 1shqB1 SER 245 HB3 0.12 0.06 0.04 -0.04 3.93 4.11 1shqB1 TYR 246 H 0.29 0.22 0.19 -0.55 8.29 8.44 1shqB1 TYR 246 HA 0.01 0.44 1.07 -0.75 4.56 5.32 1shqB1 TYR 246 HB2 0.17 0.02 0.04 -0.04 3.06 3.25 1shqB1 TYR 246 HB3 0.22 -0.04 0.17 -0.04 2.98 3.29 1shqB1 TYR 246 HD2 -0.01 0.11 0.02 -0.04 7.15 7.23 1shqB1 TYR 246 HE2 -0.22 -0.07 -0.06 -0.04 6.85 6.46 1shqB1 VAL 247 H -0.21 0.63 0.42 -0.55 8.24 8.52 1shqB1 VAL 247 HA -0.68 0.13 0.84 -0.75 4.13 3.67 1shqB1 VAL 247 HB -0.33 -0.17 0.02 -0.04 2.12 1.60 1shqB1 VAL 247 HG13 -0.16 0.06 -0.31 -0.04 0.97 0.52 1shqB1 VAL 247 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.73 1shqB1 TRP 248 H -1.02 0.04 0.20 -0.55 7.97 6.64 1shqB1 TRP 248 HA -0.50 0.24 0.79 -0.75 4.62 4.39 1shqB1 TRP 248 HB2 -0.14 0.01 0.18 -0.04 3.23 3.24 1shqB1 TRP 248 HB3 -0.46 0.04 -0.09 -0.04 3.23 2.69 1shqB1 TRP 248 HD1 -0.03 0.01 -0.17 -0.04 7.22 6.99 1shqB1 TRP 248 HE1 -0.03 0.01 -0.03 -0.04 10.20 10.11 1shqB1 TRP 248 HE3 -0.92 -0.01 -0.36 -0.04 7.59 6.26 1shqB1 TRP 248 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 1shqB1 TRP 248 HZ3 -0.08 0.15 -0.01 -0.04 7.13 7.14 1shqB1 TRP 248 HH2 -0.01 0.05 0.02 -0.04 7.19 7.21 1shqB1 ASN 249 H -0.24 0.08 0.20 -0.55 8.53 8.03 1shqB1 ASN 249 HA 0.20 0.39 0.80 -0.75 4.76 5.39 1shqB1 ASN 249 HB2 0.01 0.06 0.28 -0.04 2.88 3.18 1shqB1 ASN 249 HB3 0.06 0.09 -0.09 -0.04 2.79 2.81 1shqB1 ASN 249 HD21 -0.26 0.05 0.00 -0.04 7.03 6.78 1shqB1 ASN 249 HD22 -0.06 0.07 -0.04 -0.04 7.74 7.67 1shqB1 ARG 250 H -0.05 0.59 0.13 -0.55 8.46 8.59 1shqB1 ARG 250 HA -0.17 0.04 0.41 -0.75 4.34 3.86 1shqB1 ARG 250 HB2 -0.14 -0.06 -0.56 -0.04 1.90 1.10 1shqB1 ARG 250 HB3 -0.07 0.22 -0.12 -0.04 1.80 1.79 1shqB1 ARG 250 HG2 -0.08 0.02 -0.36 -0.04 1.67 1.20 1shqB1 ARG 250 HG3 -0.13 -0.11 -0.10 -0.04 1.67 1.29 1shqB1 ARG 250 HD2 -0.08 0.12 -0.32 -0.04 3.22 2.90 1shqB1 ARG 250 HD3 -0.06 0.16 -0.12 -0.04 3.22 3.16 1shqB1 ASP 251 H -0.07 0.18 -0.01 -0.55 8.40 7.95 1shqB1 ASP 251 HA -0.06 0.12 0.42 -0.75 4.63 4.35 1shqB1 ASP 251 HB2 -0.08 -0.09 0.08 -0.04 2.71 2.59 1shqB1 ASP 251 HB3 -0.06 0.07 0.00 -0.04 2.70 2.67 1shqB1 ASP 252 H -0.17 0.01 -0.31 -0.55 8.40 7.38 1shqB1 ASP 252 HA -0.15 0.13 0.25 -0.75 4.63 4.11 1shqB1 ASP 252 HB2 -0.43 -0.11 0.13 -0.04 2.71 2.26 1shqB1 ASP 252 HB3 -0.38 0.07 0.03 -0.04 2.70 2.38 1shqB1 LEU 253 H -0.07 0.41 -0.12 -0.55 8.37 8.04 1shqB1 LEU 253 HA -0.01 0.04 0.40 -0.75 4.35 4.02 1shqB1 LEU 253 HB2 0.14 -0.07 0.02 -0.04 1.64 1.69 1shqB1 LEU 253 HB3 -0.06 0.08 0.14 -0.04 1.64 1.76 1shqB1 LEU 253 HG -0.03 0.07 -0.37 -0.04 1.64 1.28 1shqB1 LEU 253 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.91 1shqB1 LEU 253 HD23 -0.10 -0.03 -0.15 -0.04 0.89 0.57 1shqB1 LEU 254 H -0.06 0.53 -0.14 -0.55 8.37 8.15 1shqB1 LEU 254 HA -0.04 0.03 0.33 -0.75 4.35 3.92 1shqB1 LEU 254 HB2 -0.05 0.07 0.09 -0.04 1.64 1.72 1shqB1 LEU 254 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.58 1shqB1 LEU 254 HG -0.07 0.16 0.05 -0.04 1.64 1.74 1shqB1 LEU 254 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1shqB1 LEU 254 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1shqB1 ALA 255 H -0.06 0.23 -0.55 -0.55 8.40 7.47 1shqB1 ALA 255 HA -0.03 0.08 0.54 -0.75 4.34 4.17 1shqB1 ALA 255 HB3 -0.05 -0.03 0.04 -0.04 1.41 1.32 1shqB1 VAL 256 H -0.03 0.49 -0.40 -0.55 8.24 7.74 1shqB1 VAL 256 HA -0.02 -0.06 0.27 -0.75 4.13 3.56 1shqB1 VAL 256 HB -0.01 0.08 0.06 -0.04 2.12 2.21 1shqB1 VAL 256 HG13 0.01 -0.04 -0.38 -0.04 0.97 0.52 1shqB1 VAL 256 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1shqB1 ASP 257 H -0.00 0.10 0.12 -0.55 8.40 8.07 1shqB1 ASP 257 HA -0.01 0.06 0.57 -0.75 4.63 4.50 1shqB1 ASP 257 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 1shqB1 ASP 257 HB3 0.01 0.01 0.11 -0.04 2.70 2.78 1shqB1 ILE 258 H -0.01 0.25 0.20 -0.55 8.25 8.15 1shqB1 ILE 258 HA -0.01 0.10 0.14 -0.75 4.18 3.66 1shqB1 ILE 258 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 1shqB1 ILE 258 HG12 -0.01 0.08 0.10 -0.04 1.49 1.62 1shqB1 ILE 258 HG13 -0.01 -0.02 0.00 -0.04 1.21 1.14 1shqB1 ILE 258 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.63 1shqB1 ILE 258 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.71 1shqB1 ARG 259 H -0.01 0.02 -0.08 -0.55 8.46 7.84 1shqB1 ARG 259 HA -0.01 0.16 0.34 -0.75 4.34 4.08 1shqB1 ASN 260 H 0.00 0.06 -0.42 -0.55 8.53 7.62 1shqB1 ASN 260 HA 0.00 0.22 0.73 -0.75 4.76 4.96 1shqB1 ASN 260 HB2 0.01 -0.03 -0.01 -0.04 2.88 2.80 1shqB1 ASN 260 HB3 0.01 -0.02 0.11 -0.04 2.79 2.85 1shqB1 ASN 260 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 1shqB1 ASN 260 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 1shqB1 THR 261 H -0.00 0.41 -0.29 -0.55 8.28 7.86 1shqB1 THR 261 HA 0.03 0.04 0.88 -0.75 4.39 4.58 1shqB1 THR 261 HB 0.01 0.07 0.01 -0.04 4.32 4.38 1shqB1 THR 261 HG23 0.07 -0.05 -0.27 -0.04 1.22 0.93 1shqB1 ASP 262 H 0.02 0.19 0.18 -0.55 8.40 8.23 1shqB1 ASP 262 HA -0.12 0.16 0.68 -0.75 4.63 4.61 1shqB1 ASP 262 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 1shqB1 ASP 262 HB3 -0.28 0.02 0.08 -0.04 2.70 2.47 1shqB1 TYR 263 H 0.12 0.26 0.22 -0.55 8.29 8.34 1shqB1 TYR 263 HA 0.14 0.42 1.11 -0.75 4.56 5.47 1shqB1 TYR 263 HB2 -0.12 -0.12 0.13 -0.04 3.06 2.91 1shqB1 TYR 263 HB3 0.10 -0.00 -0.02 -0.04 2.98 3.01 1shqB1 TYR 263 HD2 0.01 0.07 -0.04 -0.04 7.15 7.16 1shqB1 TYR 263 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 1shqB1 LEU 264 H 0.32 0.89 0.38 -0.55 8.37 9.41 1shqB1 LEU 264 HA 0.29 0.20 0.99 -0.75 4.35 5.07 1shqB1 LEU 264 HB2 0.10 0.05 -0.17 -0.04 1.64 1.59 1shqB1 LEU 264 HB3 0.10 0.02 0.08 -0.04 1.64 1.80 1shqB1 LEU 264 HG 0.05 -0.09 -0.39 -0.04 1.64 1.18 1shqB1 LEU 264 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 1shqB1 LEU 264 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1shqB1 MET 265 H 0.10 0.73 0.35 -0.55 8.47 9.10 1shqB1 MET 265 HA -0.28 0.28 1.01 -0.75 4.52 4.77 1shqB1 MET 265 HB2 -1.72 0.09 0.03 -0.04 2.15 0.51 1shqB1 MET 265 HB3 -0.76 0.01 0.23 -0.04 2.03 1.46 1shqB1 MET 265 HG2 -0.55 -0.09 -0.04 -0.04 2.63 1.91 1shqB1 MET 265 HG3 -0.22 -0.05 -0.34 -0.04 2.56 1.91 1shqB1 MET 265 HE3 -1.51 0.02 -0.09 -0.04 2.10 0.48 1shqB1 GLY 266 H -0.16 0.87 0.35 -0.55 8.43 8.95 1shqB1 GLY 266 HA2 -0.43 0.27 0.95 -0.51 4.01 4.28 1shqB1 GLY 266 HA3 -0.29 -0.04 0.36 -0.51 4.01 3.53 1shqB1 LEU 267 H -0.49 0.53 0.22 -0.55 8.37 8.09 1shqB1 LEU 267 HA -0.27 0.34 1.00 -0.75 4.35 4.66 1shqB1 LEU 267 HB2 0.02 0.03 0.14 -0.04 1.64 1.79 1shqB1 LEU 267 HB3 -0.06 -0.15 -0.04 -0.04 1.64 1.35 1shqB1 LEU 267 HG -0.19 0.04 -0.30 -0.04 1.64 1.15 1shqB1 LEU 267 HD13 -0.51 -0.02 -0.18 -0.04 0.93 0.18 1shqB1 LEU 267 HD23 -0.21 0.07 -0.32 -0.04 0.89 0.39 1shqB1 PHE 268 H -0.01 0.62 0.32 -0.55 8.34 8.72 1shqB1 PHE 268 HA 0.10 0.31 0.50 -0.75 4.62 4.77 1shqB1 PHE 268 HB2 0.04 -0.04 -0.00 -0.04 3.15 3.11 1shqB1 PHE 268 HB3 0.04 0.01 0.11 -0.04 3.06 3.18 1shqB1 PHE 268 HD2 -0.00 0.04 -0.36 -0.04 7.28 6.92 1shqB1 PHE 268 HE2 -0.07 0.01 -0.18 -0.04 7.38 7.10 1shqB1 PHE 268 HZ -0.06 0.05 -0.12 -0.04 7.32 7.15 1shqB1 SER 269 H 0.11 0.15 -0.02 -0.55 8.46 8.16 1shqB1 SER 269 HA 0.17 0.20 0.58 -0.75 4.49 4.68 1shqB1 SER 269 HB2 0.16 0.11 -0.15 -0.04 3.95 4.02 1shqB1 SER 269 HB3 0.14 0.05 -0.28 -0.04 3.93 3.80 1shqB1 TYR 270 H 0.25 0.27 0.14 -0.55 8.29 8.40 1shqB1 TYR 270 HA 0.12 0.01 0.57 -0.75 4.56 4.51 1shqB1 TYR 270 HB2 0.08 0.08 0.15 -0.04 3.06 3.33 1shqB1 TYR 270 HB3 0.05 0.01 0.11 -0.04 2.98 3.11 1shqB1 TYR 270 HD2 0.12 -0.03 -0.09 -0.04 7.15 7.11 1shqB1 TYR 270 HE2 -0.00 0.11 -0.16 -0.04 6.85 6.75 1shqB1 THR 271 H 0.16 0.15 -0.18 -0.55 8.28 7.85 1shqB1 THR 271 HA -0.14 0.12 0.76 -0.75 4.39 4.38 1shqB1 THR 271 HB 0.07 0.07 -0.11 -0.04 4.32 4.31 1shqB1 THR 271 HG23 0.10 0.07 0.02 -0.04 1.22 1.37 1shqB1 HIS 272 H -0.18 0.13 0.09 -0.55 8.41 7.91 1shqB1 HIS 272 HA 0.04 -0.08 0.36 -0.75 4.63 4.19 1shqB1 HIS 272 HB2 0.03 0.05 0.03 -0.04 3.26 3.34 1shqB1 HIS 272 HB3 0.09 0.16 0.11 -0.04 3.20 3.51 1shqB1 HIS 272 HD2 -0.18 0.09 0.03 -0.04 6.97 6.87 1shqB1 HIS 272 HE1 -0.97 0.01 0.04 -0.04 7.75 6.80 1shqB1 LEU 273 H 0.17 0.41 0.11 -0.55 8.37 8.52 1shqB1 LEU 273 HA 0.13 0.02 0.48 -0.75 4.35 4.23 1shqB1 LEU 273 HB2 0.09 -0.00 0.11 -0.04 1.64 1.81 1shqB1 LEU 273 HB3 0.09 0.06 0.06 -0.04 1.64 1.80 1shqB1 LEU 273 HG 0.15 -0.02 -0.07 -0.04 1.64 1.66 1shqB1 LEU 273 HD13 0.11 0.01 -0.02 -0.04 0.93 1.00 1shqB1 LEU 273 HD23 0.22 0.02 -0.31 -0.04 0.89 0.78 1shqB1 ASP 274 H 0.09 0.10 0.10 -0.55 8.40 8.14 1shqB1 ASP 274 HA 0.07 0.04 0.37 -0.75 4.63 4.36 1shqB1 ASP 274 HB2 0.05 -0.04 0.05 -0.04 2.71 2.74 1shqB1 ASP 274 HB3 0.04 0.04 -0.16 -0.04 2.70 2.58 1shqB1 THR 275 H 0.05 0.10 0.09 -0.55 8.28 7.97 1shqB1 THR 275 HA 0.03 0.07 0.33 -0.75 4.39 4.07 1shqB1 THR 275 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 1shqB1 THR 275 HG23 0.04 0.03 0.03 -0.04 1.22 1.27 1shqB1 VAL 276 H 0.01 0.10 0.11 -0.55 8.24 7.91 1shqB1 VAL 276 HA 0.01 0.13 0.40 -0.75 4.13 3.92 1shqB1 VAL 276 HB 0.00 -0.08 0.03 -0.04 2.12 2.04 1shqB1 VAL 276 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 1shqB1 VAL 276 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1shqB1 LEU 277 H 0.02 -0.00 -0.24 -0.55 8.37 7.60 1shqB1 LEU 277 HA 0.02 0.19 0.39 -0.75 4.35 4.20 1shqB1 LEU 277 HB2 0.03 -0.06 0.01 -0.04 1.64 1.57 1shqB1 LEU 277 HB3 0.03 0.08 0.09 -0.04 1.64 1.80 1shqB1 LEU 277 HG 0.03 -0.15 -0.01 -0.04 1.64 1.46 1shqB1 LEU 277 HD13 0.05 0.01 -0.07 -0.04 0.93 0.89 1shqB1 LEU 277 HD23 0.05 0.04 -0.06 -0.04 0.89 0.87 1shqB1 THR 278 H 0.02 0.18 -0.45 -0.55 8.28 7.49 1shqB1 THR 278 HA 0.02 0.34 1.21 -0.75 4.39 5.21 1shqB1 THR 278 HB 0.03 0.02 0.07 -0.04 4.32 4.40 1shqB1 THR 278 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1shqB1 ARG 279 H 0.02 0.40 -0.10 -0.55 8.46 8.23 1shqB1 ARG 279 HA 0.03 -0.03 0.46 -0.75 4.34 4.05 1shqB1 ARG 279 HB2 0.02 -0.04 -0.10 -0.04 1.90 1.74 1shqB1 ARG 279 HB3 0.02 0.07 -0.16 -0.04 1.80 1.69 1shqB1 ARG 279 HG2 0.01 0.22 0.02 -0.04 1.67 1.88 1shqB1 ARG 279 HG3 0.00 -0.07 -0.40 -0.04 1.67 1.17 1shqB1 ARG 279 HD2 -0.01 0.05 -0.23 -0.04 3.22 2.99 1shqB1 ARG 279 HD3 0.00 0.00 -0.20 -0.04 3.22 2.98 1shqB1 ASP 280 H 0.02 0.10 0.15 -0.55 8.40 8.13 1shqB1 ASP 280 HA 0.01 0.17 0.73 -0.75 4.63 4.78 1shqB1 ASP 280 HB2 0.02 0.12 0.15 -0.04 2.71 2.96 1shqB1 ASP 280 HB3 0.03 -0.05 0.27 -0.04 2.70 2.91 1shqB1 ALA 281 H -0.00 0.29 0.16 -0.55 8.40 8.30 1shqB1 ALA 281 HA -0.02 0.16 0.32 -0.75 4.34 4.05 1shqB1 ALA 281 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1shqB1 GLU 282 H -0.00 0.00 -0.31 -0.55 8.60 7.74 1shqB1 GLU 282 HA -0.02 0.19 0.74 -0.75 4.29 4.45 1shqB1 GLU 282 HB2 0.00 -0.05 0.05 -0.04 2.09 2.05 1shqB1 GLU 282 HB3 -0.01 0.02 0.01 -0.04 1.99 1.98 1shqB1 GLU 282 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 1shqB1 GLU 282 HG3 -0.00 -0.05 0.01 -0.04 2.34 2.25 1shqB1 MET 283 H 0.00 0.17 -0.15 -0.55 8.47 7.95 1shqB1 MET 283 HA 0.01 0.05 0.57 -0.75 4.52 4.39 1shqB1 MET 283 HB2 0.04 0.04 0.10 -0.04 2.15 2.30 1shqB1 MET 283 HB3 0.07 0.02 0.10 -0.04 2.03 2.18 1shqB1 MET 283 HG2 0.02 -0.11 0.05 -0.04 2.63 2.56 1shqB1 MET 283 HG3 0.04 0.03 0.06 -0.04 2.56 2.65 1shqB1 MET 283 HE3 0.05 0.01 0.02 -0.04 2.10 2.14 1shqB1 ASP 284 H -0.02 0.52 0.09 -0.55 8.40 8.44 1shqB1 ASP 284 HA -0.10 0.17 0.90 -0.75 4.63 4.85 1shqB1 ASP 284 HB2 -0.02 0.01 0.03 -0.04 2.71 2.70 1shqB1 ASP 284 HB3 -0.04 0.09 -0.08 -0.04 2.70 2.62 1shqB1 PRO 285 HA -0.17 0.12 0.49 -0.51 4.44 4.37 1shqB1 PRO 285 HB2 -0.30 0.04 -0.14 -0.04 2.28 1.84 1shqB1 PRO 285 HB3 -0.35 0.06 0.01 -0.04 2.02 1.70 1shqB1 PRO 285 HG2 -0.80 0.00 -0.04 -0.04 2.03 1.15 1shqB1 PRO 285 HG3 -1.84 0.07 -0.09 -0.04 2.03 0.13 1shqB1 PRO 285 HD2 -0.50 0.07 0.19 -0.04 3.68 3.40 1shqB1 PRO 285 HD3 -0.57 0.13 0.06 -0.04 3.65 3.22 1shqB1 THR 286 H -0.09 0.12 0.14 -0.55 8.28 7.90 1shqB1 THR 286 HA -0.05 0.15 0.44 -0.75 4.39 4.18 1shqB1 THR 286 HB -0.02 -0.02 0.12 -0.04 4.32 4.36 1shqB1 THR 286 HG23 -0.04 0.05 0.03 -0.04 1.22 1.22 1shqB1 LEU 287 H -0.00 0.13 0.12 -0.55 8.37 8.07 1shqB1 LEU 287 HA 0.01 0.07 0.23 -0.75 4.35 3.90 1shqB1 LEU 287 HB2 0.03 -0.07 0.05 -0.04 1.64 1.61 1shqB1 LEU 287 HB3 0.05 0.16 -0.07 -0.04 1.64 1.74 1shqB1 LEU 287 HG 0.09 0.05 -0.16 -0.04 1.64 1.58 1shqB1 LEU 287 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1shqB1 LEU 287 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.70 1shqB1 PRO 288 HA 0.05 0.11 0.59 -0.51 4.44 4.68 1shqB1 PRO 288 HB2 0.00 0.06 -0.10 -0.04 2.28 2.20 1shqB1 PRO 288 HB3 0.02 0.14 -0.11 -0.04 2.02 2.04 1shqB1 PRO 288 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.03 1shqB1 PRO 288 HG3 0.02 0.07 -0.15 -0.04 2.03 1.93 1shqB1 PRO 288 HD2 -0.01 -0.01 -0.05 -0.04 3.68 3.57 1shqB1 PRO 288 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 1shqB1 GLU 289 H -0.03 0.07 -0.36 -0.55 8.60 7.74 1shqB1 GLU 289 HA -0.03 0.12 0.39 -0.75 4.29 4.02 1shqB1 GLU 289 HB2 -0.08 -0.08 0.13 -0.04 2.09 2.02 1shqB1 GLU 289 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.92 1shqB1 GLU 289 HG2 -0.04 0.11 0.01 -0.04 2.34 2.38 1shqB1 GLU 289 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 1shqB1 MET 290 H -0.05 0.49 -0.16 -0.55 8.47 8.20 1shqB1 MET 290 HA -0.02 0.04 0.31 -0.75 4.52 4.10 1shqB1 MET 290 HB2 -0.00 0.04 0.01 -0.04 2.15 2.16 1shqB1 MET 290 HB3 0.03 -0.01 -0.07 -0.04 2.03 1.94 1shqB1 MET 290 HG2 -0.09 -0.01 -0.09 -0.04 2.63 2.40 1shqB1 MET 290 HG3 -0.13 0.09 -0.19 -0.04 2.56 2.28 1shqB1 MET 290 HE3 0.02 -0.02 -0.26 -0.04 2.10 1.80 1shqB1 THR 291 H 0.02 0.44 -0.28 -0.55 8.28 7.91 1shqB1 THR 291 HA -0.01 0.01 0.26 -0.75 4.39 3.90 1shqB1 THR 291 HB 0.07 0.11 0.13 -0.04 4.32 4.58 1shqB1 THR 291 HG23 0.11 0.03 -0.21 -0.04 1.22 1.11 1shqB1 LYS 292 H 0.01 0.52 -0.20 -0.55 8.42 8.19 1shqB1 LYS 292 HA 0.01 0.07 0.40 -0.75 4.32 4.04 1shqB1 LYS 292 HB2 0.01 0.01 0.08 -0.04 1.87 1.92 1shqB1 LYS 292 HB3 -0.01 0.10 0.14 -0.04 1.79 1.98 1shqB1 LYS 292 HG2 -0.01 0.01 -0.32 -0.04 1.46 1.10 1shqB1 LYS 292 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1shqB1 LYS 292 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1shqB1 LYS 292 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 1shqB1 LYS 292 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 1shqB1 LYS 292 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1shqB1 VAL 293 H -0.01 0.42 -0.14 -0.55 8.24 7.96 1shqB1 VAL 293 HA -0.02 0.05 0.36 -0.75 4.13 3.77 1shqB1 VAL 293 HB -0.00 -0.00 0.07 -0.04 2.12 2.14 1shqB1 VAL 293 HG13 0.00 0.00 -0.11 -0.04 0.97 0.83 1shqB1 VAL 293 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.89 1shqB1 ALA 294 H -0.03 0.54 -0.24 -0.55 8.40 8.13 1shqB1 ALA 294 HA -0.06 0.00 0.27 -0.75 4.34 3.80 1shqB1 ALA 294 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.29 1shqB1 ILE 295 H -0.06 0.54 -0.25 -0.55 8.25 7.93 1shqB1 ILE 295 HA -0.28 0.00 0.32 -0.75 4.18 3.47 1shqB1 ILE 295 HB -0.01 0.09 0.05 -0.04 1.89 1.98 1shqB1 ILE 295 HG12 0.10 -0.02 -0.11 -0.04 1.49 1.41 1shqB1 ILE 295 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.06 1shqB1 ILE 295 HG23 0.05 0.00 -0.22 -0.04 0.93 0.72 1shqB1 ILE 295 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.75 1shqB1 GLU 296 H -0.05 0.47 -0.26 -0.55 8.60 8.21 1shqB1 GLU 296 HA -0.04 0.01 0.38 -0.75 4.29 3.89 1shqB1 GLU 296 HB2 -0.03 0.05 0.21 -0.04 2.09 2.27 1shqB1 GLU 296 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.89 1shqB1 GLU 296 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1shqB1 GLU 296 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.35 1shqB1 MET 297 H -0.07 0.65 -0.14 -0.55 8.47 8.36 1shqB1 MET 297 HA -0.06 0.08 0.25 -0.75 4.52 4.04 1shqB1 MET 297 HB2 -0.08 -0.02 0.10 -0.04 2.15 2.11 1shqB1 MET 297 HB3 -0.05 0.07 -0.06 -0.04 2.03 1.94 1shqB1 MET 297 HG2 -0.03 0.05 0.02 -0.04 2.63 2.62 1shqB1 MET 297 HG3 -0.01 -0.14 -0.12 -0.04 2.56 2.25 1shqB1 MET 297 HE3 -0.02 -0.03 -0.24 -0.04 2.10 1.76 1shqB1 LEU 298 H -0.24 0.57 -0.05 -0.55 8.37 8.10 1shqB1 LEU 298 HA -0.17 0.04 0.31 -0.75 4.35 3.78 1shqB1 LEU 298 HB2 -1.00 0.03 -0.03 -0.04 1.64 0.60 1shqB1 LEU 298 HB3 -0.62 -0.04 -0.07 -0.04 1.64 0.87 1shqB1 LEU 298 HG -0.20 0.03 0.01 -0.04 1.64 1.45 1shqB1 LEU 298 HD13 -0.20 -0.03 -0.19 -0.04 0.93 0.47 1shqB1 LEU 298 HD23 -0.06 0.00 -0.18 -0.04 0.89 0.61 1shqB1 THR 299 H -0.23 0.62 -0.33 -0.55 8.28 7.79 1shqB1 THR 299 HA 0.11 0.07 0.47 -0.75 4.39 4.29 1shqB1 THR 299 HB 0.09 -0.08 0.08 -0.04 4.32 4.37 1shqB1 THR 299 HG23 0.12 0.05 -0.01 -0.04 1.22 1.33 1shqB1 LYS 300 H -0.05 0.46 -0.37 -0.55 8.42 7.90 1shqB1 LYS 300 HA 0.01 -0.01 0.56 -0.75 4.32 4.12 1shqB1 LYS 300 HB2 -0.03 0.12 0.10 -0.04 1.87 2.02 1shqB1 LYS 300 HB3 -0.01 -0.12 0.12 -0.04 1.79 1.74 1shqB1 LYS 300 HG2 -0.01 -0.14 0.03 -0.04 1.46 1.30 1shqB1 LYS 300 HG3 -0.03 0.26 0.12 -0.04 1.46 1.77 1shqB1 LYS 300 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.59 1shqB1 LYS 300 HD3 -0.02 -0.13 -0.12 -0.04 1.68 1.37 1shqB1 LYS 300 HE2 -0.04 -0.03 0.12 -0.04 2.99 2.99 1shqB1 LYS 300 HE3 -0.04 -0.05 0.07 -0.04 2.99 2.93 1shqB1 ASP 301 H 0.03 0.42 -0.41 -0.55 8.40 7.90 1shqB1 ASP 301 HA 0.04 0.00 0.61 -0.75 4.63 4.53 1shqB1 ASP 301 HB2 0.05 -0.01 0.17 -0.04 2.71 2.89 1shqB1 ASP 301 HB3 0.14 0.14 0.26 -0.04 2.70 3.20 1shqB1 GLU 302 H 0.04 0.18 0.27 -0.55 8.60 8.55 1shqB1 GLU 302 HA 0.06 0.12 0.36 -0.75 4.29 4.08 1shqB1 GLU 302 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1shqB1 GLU 302 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 1shqB1 GLU 302 HG2 0.04 0.05 0.05 -0.04 2.34 2.43 1shqB1 GLU 302 HG3 0.03 0.08 0.11 -0.04 2.34 2.51 1shqB1 ASN 303 H 0.07 0.01 -0.35 -0.55 8.53 7.71 1shqB1 ASN 303 HA 0.05 0.14 0.94 -0.75 4.76 5.14 1shqB1 ASN 303 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 1shqB1 ASN 303 HB3 0.04 0.08 0.11 -0.04 2.79 2.98 1shqB1 ASN 303 HD21 0.02 -0.09 0.00 -0.04 7.03 6.92 1shqB1 ASN 303 HD22 0.03 0.07 0.08 -0.04 7.74 7.88 1shqB1 GLY 304 H 0.14 0.41 -0.08 -0.55 8.43 8.34 1shqB1 GLY 304 HA2 0.16 -0.07 0.23 -0.51 4.01 3.82 1shqB1 GLY 304 HA3 0.14 0.45 0.87 -0.51 4.01 4.96 1shqB1 PHE 305 H -0.01 0.25 0.28 -0.55 8.34 8.30 1shqB1 PHE 305 HA 0.25 0.29 0.71 -0.75 4.62 5.12 1shqB1 PHE 305 HB2 0.01 -0.03 -0.06 -0.04 3.15 3.02 1shqB1 PHE 305 HB3 0.07 0.17 -0.22 -0.04 3.06 3.04 1shqB1 PHE 305 HD2 -0.03 0.06 -0.48 -0.04 7.28 6.79 1shqB1 PHE 305 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.09 1shqB1 PHE 305 HZ -0.00 -0.02 -0.15 -0.04 7.32 7.10 1shqB1 PHE 306 H 0.09 0.63 0.43 -0.55 8.34 8.94 1shqB1 PHE 306 HA -0.45 0.28 1.03 -0.75 4.62 4.72 1shqB1 PHE 306 HB2 -2.00 0.07 0.04 -0.04 3.15 1.22 1shqB1 PHE 306 HB3 -0.60 0.00 0.20 -0.04 3.06 2.63 1shqB1 PHE 306 HD2 -0.25 0.01 -0.06 -0.04 7.28 6.94 1shqB1 PHE 306 HE2 -0.02 -0.04 -0.09 -0.04 7.38 7.19 1shqB1 PHE 306 HZ -0.22 -0.07 -0.09 -0.04 7.32 6.90 1shqB1 LEU 307 H -0.74 0.72 0.39 -0.55 8.37 8.19 1shqB1 LEU 307 HA -0.49 0.21 0.86 -0.75 4.35 4.18 1shqB1 LEU 307 HB2 -0.07 0.08 -0.17 -0.04 1.64 1.44 1shqB1 LEU 307 HB3 -0.14 0.01 0.07 -0.04 1.64 1.53 1shqB1 LEU 307 HG -0.30 -0.10 -0.54 -0.04 1.64 0.66 1shqB1 LEU 307 HD13 -0.19 0.01 -0.28 -0.04 0.93 0.43 1shqB1 LEU 307 HD23 -0.11 -0.01 -0.21 -0.04 0.89 0.53 1shqB1 LEU 308 H -0.47 0.54 0.31 -0.55 8.37 8.21 1shqB1 LEU 308 HA -0.31 0.29 1.04 -0.75 4.35 4.63 1shqB1 LEU 308 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 1shqB1 LEU 308 HB3 -0.09 -0.01 0.27 -0.04 1.64 1.77 1shqB1 LEU 308 HG -0.04 -0.09 -0.34 -0.04 1.64 1.13 1shqB1 LEU 308 HD13 -0.07 0.07 -0.07 -0.04 0.93 0.82 1shqB1 LEU 308 HD23 0.04 -0.04 -0.13 -0.04 0.89 0.72 1shqB1 VAL 309 H -0.30 0.72 0.30 -0.55 8.24 8.41 1shqB1 VAL 309 HA -0.11 0.31 1.02 -0.75 4.13 4.59 1shqB1 VAL 309 HB -0.69 -0.04 0.09 -0.04 2.12 1.44 1shqB1 VAL 309 HG13 0.05 -0.04 -0.20 -0.04 0.97 0.74 1shqB1 VAL 309 HG23 -0.41 0.04 -0.24 -0.04 0.95 0.29 1shqB1 GLU 310 H 0.01 0.65 0.40 -0.55 8.60 9.11 1shqB1 GLU 310 HA 0.05 0.27 1.23 -0.75 4.29 5.07 1shqB1 GLU 310 HB2 0.05 0.10 -0.01 -0.04 2.09 2.18 1shqB1 GLU 310 HB3 0.05 -0.06 0.26 -0.04 1.99 2.20 1shqB1 GLU 310 HG2 0.03 -0.26 -0.59 -0.04 2.34 1.48 1shqB1 GLU 310 HG3 0.03 0.20 -0.09 -0.04 2.34 2.44 1shqB1 GLY 311 H 0.05 0.59 0.26 -0.55 8.43 8.79 1shqB1 GLY 311 HA2 0.03 0.05 0.77 -0.51 4.01 4.35 1shqB1 GLY 311 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 1shqB1 GLY 312 H -0.01 0.18 0.16 -0.55 8.43 8.22 1shqB1 GLY 312 HA2 -0.04 0.11 0.21 -0.51 4.01 3.77 1shqB1 GLY 312 HA3 -0.05 0.03 0.25 -0.51 4.01 3.74 1shqB1 ARG 313 H -0.07 0.13 0.00 -0.55 8.46 7.98 1shqB1 ARG 313 HA -0.38 0.12 0.82 -0.75 4.34 4.16 1shqB1 ARG 313 HB2 -0.01 0.03 0.02 -0.04 1.90 1.89 1shqB1 ARG 313 HB3 0.05 0.04 0.10 -0.04 1.80 1.95 1shqB1 ARG 313 HG2 -0.12 -0.07 -0.22 -0.04 1.67 1.21 1shqB1 ARG 313 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1shqB1 ARG 313 HD2 0.10 0.14 -0.04 -0.04 3.22 3.38 1shqB1 ARG 313 HD3 0.08 0.08 -0.10 -0.04 3.22 3.25 1shqB1 ILE 314 H -0.08 0.13 -0.24 -0.55 8.25 7.51 1shqB1 ILE 314 HA -0.16 0.06 0.49 -0.75 4.18 3.81 1shqB1 ILE 314 HB -0.04 0.20 0.05 -0.04 1.89 2.05 1shqB1 ILE 314 HG12 -0.06 0.07 -0.05 -0.04 1.49 1.40 1shqB1 ILE 314 HG13 -0.04 -0.17 -0.10 -0.04 1.21 0.85 1shqB1 ILE 314 HG23 -0.04 -0.00 -0.26 -0.04 0.93 0.58 1shqB1 ILE 314 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 1shqB1 ASP 315 H -0.07 0.16 -0.33 -0.55 8.40 7.62 1shqB1 ASP 315 HA 0.18 0.08 0.26 -0.75 4.63 4.41 1shqB1 ASP 315 HB2 0.04 0.01 -0.26 -0.04 2.71 2.46 1shqB1 ASP 315 HB3 -0.02 0.04 0.05 -0.04 2.70 2.72 1shqB1 HIS 316 H -0.12 0.08 -0.11 -0.55 8.41 7.71 1shqB1 HIS 316 HA 0.24 0.07 0.42 -0.75 4.63 4.60 1shqB1 HIS 316 HB2 -0.02 0.05 0.13 -0.04 3.26 3.39 1shqB1 HIS 316 HB3 0.02 0.05 0.03 -0.04 3.20 3.26 1shqB1 HIS 316 HD2 0.19 0.03 -0.03 -0.04 6.97 7.11 1shqB1 HIS 316 HE1 -1.63 -0.10 0.00 -0.04 7.75 5.98 1shqB1 MET 317 H -0.00 0.50 -0.28 -0.55 8.47 8.14 1shqB1 MET 317 HA -0.01 0.08 0.44 -0.75 4.52 4.28 1shqB1 MET 317 HB2 -0.17 0.05 0.11 -0.04 2.15 2.09 1shqB1 MET 317 HB3 -0.09 0.15 0.06 -0.04 2.03 2.11 1shqB1 MET 317 HG2 -0.01 0.16 -0.00 -0.04 2.63 2.74 1shqB1 MET 317 HG3 -0.06 -0.09 -0.29 -0.04 2.56 2.08 1shqB1 MET 317 HE3 0.05 -0.01 -0.16 -0.04 2.10 1.94 1shqB1 HIS 318 H -0.17 0.48 -0.10 -0.55 8.41 8.08 1shqB1 HIS 318 HA -0.17 -0.01 0.28 -0.75 4.63 3.98 1shqB1 HIS 318 HB2 -0.68 0.11 0.15 -0.04 3.26 2.81 1shqB1 HIS 318 HB3 -1.41 -0.04 -0.06 -0.04 3.20 1.64 1shqB1 HIS 318 HD2 0.13 0.11 -0.10 -0.04 6.97 7.06 1shqB1 HIS 318 HE1 -0.04 0.02 -0.07 -0.04 7.75 7.61 1shqB1 HIS 319 H -0.14 0.58 -0.21 -0.55 8.41 8.09 1shqB1 HIS 319 HA -0.04 0.02 0.47 -0.75 4.63 4.34 1shqB1 HIS 319 HB2 0.06 0.15 0.17 -0.04 3.26 3.61 1shqB1 HIS 319 HB3 -0.00 -0.03 0.03 -0.04 3.20 3.15 1shqB1 HIS 319 HD2 0.33 -0.13 -0.28 -0.04 6.97 6.83 1shqB1 HIS 319 HE1 0.06 -0.07 -0.05 -0.04 7.75 7.65 1shqB1 ALA 320 H -0.03 0.32 -0.35 -0.55 8.40 7.79 1shqB1 ALA 320 HA -0.10 0.23 0.87 -0.75 4.34 4.60 1shqB1 ALA 320 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.46 1shqB1 ASN 321 H -0.28 0.47 -0.44 -0.55 8.53 7.74 1shqB1 ASN 321 HA -0.80 0.01 0.30 -0.75 4.76 3.52 1shqB1 ASN 321 HB2 -0.18 0.15 0.03 -0.04 2.88 2.85 1shqB1 ASN 321 HB3 -0.15 0.04 0.18 -0.04 2.79 2.82 1shqB1 ASN 321 HD21 -0.50 0.33 0.30 -0.04 7.03 7.12 1shqB1 ASN 321 HD22 -1.29 0.10 0.14 -0.04 7.74 6.66 1shqB1 GLN 322 H -0.07 0.45 -0.31 -0.55 8.47 8.00 1shqB1 GLN 322 HA 0.03 0.34 0.67 -0.75 4.36 4.64 1shqB1 GLN 322 HB2 -0.02 -0.04 0.18 -0.04 2.15 2.23 1shqB1 GLN 322 HB3 0.00 -0.11 0.12 -0.04 2.02 1.99 1shqB1 GLN 322 HG2 0.03 0.06 -0.26 -0.04 2.40 2.19 1shqB1 GLN 322 HG3 -0.03 0.17 -0.27 -0.04 2.39 2.22 1shqB1 GLN 322 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 1shqB1 GLN 322 HE22 -0.00 0.20 -0.00 -0.04 7.69 7.84 1shqB1 ILE 323 H -0.06 0.41 0.12 -0.55 8.25 8.17 1shqB1 ILE 323 HA -0.02 -0.03 -0.04 -0.75 4.18 3.33 1shqB1 ILE 323 HB 0.03 0.05 -0.08 -0.04 1.89 1.84 1shqB1 ILE 323 HG12 -0.27 0.07 -0.10 -0.04 1.49 1.14 1shqB1 ILE 323 HG13 -0.24 0.00 -0.23 -0.04 1.21 0.70 1shqB1 ILE 323 HG23 -0.97 0.05 0.03 -0.04 0.93 -0.00 1shqB1 ILE 323 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.75 1shqB1 ARG 324 H -0.10 0.23 -0.08 -0.55 8.46 7.96 1shqB1 ARG 324 HA -0.12 0.06 0.44 -0.75 4.34 3.97 1shqB1 ARG 324 HB2 0.07 0.13 0.08 -0.04 1.90 2.15 1shqB1 ARG 324 HB3 0.05 0.01 0.04 -0.04 1.80 1.87 1shqB1 ARG 324 HG2 0.05 -0.08 -0.21 -0.04 1.67 1.39 1shqB1 ARG 324 HG3 0.10 -0.04 0.03 -0.04 1.67 1.72 1shqB1 ARG 324 HD2 0.13 0.19 -0.12 -0.04 3.22 3.37 1shqB1 ARG 324 HD3 0.09 -0.04 -0.10 -0.04 3.22 3.13 1shqB1 GLN 325 H -0.03 0.27 -0.23 -0.55 8.47 7.93 1shqB1 GLN 325 HA -0.05 0.01 0.46 -0.75 4.36 4.03 1shqB1 GLN 325 HB2 -0.03 0.17 0.12 -0.04 2.15 2.38 1shqB1 GLN 325 HB3 -0.03 -0.14 0.03 -0.04 2.02 1.84 1shqB1 GLN 325 HG2 0.01 -0.07 0.01 -0.04 2.40 2.31 1shqB1 GLN 325 HG3 0.02 0.31 0.12 -0.04 2.39 2.80 1shqB1 GLN 325 HE21 0.03 -0.07 -0.06 -0.04 6.97 6.83 1shqB1 GLN 325 HE22 0.03 0.50 0.02 -0.04 7.69 8.20 1shqB1 SER 326 H -0.15 0.46 -0.23 -0.55 8.46 8.00 1shqB1 SER 326 HA -0.22 -0.07 0.41 -0.75 4.49 3.86 1shqB1 SER 326 HB2 -0.39 0.04 -0.04 -0.04 3.95 3.51 1shqB1 SER 326 HB3 -0.36 0.12 0.03 -0.04 3.93 3.67 1shqB1 LEU 327 H -0.27 0.61 -0.22 -0.55 8.37 7.94 1shqB1 LEU 327 HA -0.27 -0.00 0.23 -0.75 4.35 3.56 1shqB1 LEU 327 HB2 -0.85 0.12 0.08 -0.04 1.64 0.95 1shqB1 LEU 327 HB3 -0.94 -0.04 -0.02 -0.04 1.64 0.59 1shqB1 LEU 327 HG -0.25 0.25 0.00 -0.04 1.64 1.60 1shqB1 LEU 327 HD13 -0.17 0.01 -0.14 -0.04 0.93 0.59 1shqB1 LEU 327 HD23 -0.13 -0.04 -0.15 -0.04 0.89 0.53 1shqB1 ALA 328 H -0.26 0.47 -0.18 -0.55 8.40 7.88 1shqB1 ALA 328 HA -0.01 0.06 0.55 -0.75 4.34 4.19 1shqB1 ALA 328 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 1shqB1 GLU 329 H -0.10 0.59 -0.17 -0.55 8.60 8.37 1shqB1 GLU 329 HA -0.02 -0.03 0.34 -0.75 4.29 3.82 1shqB1 GLU 329 HB2 -0.09 0.19 0.10 -0.04 2.09 2.25 1shqB1 GLU 329 HB3 -0.04 -0.23 -0.02 -0.04 1.99 1.65 1shqB1 GLU 329 HG2 -0.07 0.41 -0.01 -0.04 2.34 2.63 1shqB1 GLU 329 HG3 -0.05 -0.05 -0.39 -0.04 2.34 1.81 1shqB1 THR 330 H -0.09 0.54 -0.22 -0.55 8.28 7.96 1shqB1 THR 330 HA 0.03 -0.05 0.37 -0.75 4.39 3.99 1shqB1 THR 330 HB -0.08 0.19 0.15 -0.04 4.32 4.54 1shqB1 THR 330 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 1shqB1 LEU 331 H -0.04 0.55 -0.06 -0.55 8.37 8.27 1shqB1 LEU 331 HA -0.06 0.00 0.58 -0.75 4.35 4.12 1shqB1 LEU 331 HB2 0.06 0.10 0.17 -0.04 1.64 1.92 1shqB1 LEU 331 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1shqB1 LEU 331 HG 0.06 0.11 0.09 -0.04 1.64 1.86 1shqB1 LEU 331 HD13 0.20 0.00 -0.02 -0.04 0.93 1.07 1shqB1 LEU 331 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1shqB1 ASP 332 H 0.00 0.52 -0.24 -0.55 8.40 8.14 1shqB1 ASP 332 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1shqB1 ASP 332 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 1shqB1 ASP 332 HB3 0.02 -0.00 0.10 -0.04 2.70 2.78 1shqB1 MET 333 H 0.04 0.37 -0.28 -0.55 8.47 8.06 1shqB1 MET 333 HA 0.10 0.03 0.33 -0.75 4.52 4.22 1shqB1 MET 333 HB2 0.08 -0.10 0.14 -0.04 2.15 2.23 1shqB1 MET 333 HB3 0.14 0.13 0.08 -0.04 2.03 2.35 1shqB1 MET 333 HG2 0.10 0.04 -0.08 -0.04 2.63 2.65 1shqB1 MET 333 HG3 0.21 -0.02 -0.06 -0.04 2.56 2.65 1shqB1 MET 333 HE3 -0.20 0.02 -0.07 -0.04 2.10 1.81 1shqB1 GLU 334 H 0.05 0.45 -0.07 -0.55 8.60 8.49 1shqB1 GLU 334 HA 0.10 -0.00 0.49 -0.75 4.29 4.12 1shqB1 GLU 334 HB2 -0.22 0.05 0.15 -0.04 2.09 2.03 1shqB1 GLU 334 HB3 -0.14 0.13 0.23 -0.04 1.99 2.17 1shqB1 GLU 334 HG2 -0.60 -0.13 0.15 -0.04 2.34 1.72 1shqB1 GLU 334 HG3 -0.61 0.02 0.07 -0.04 2.34 1.78 1shqB1 GLU 335 H -0.03 0.60 -0.16 -0.55 8.60 8.47 1shqB1 GLU 335 HA -0.05 0.06 0.46 -0.75 4.29 4.00 1shqB1 GLU 335 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 1shqB1 GLU 335 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.96 1shqB1 GLU 335 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 1shqB1 GLU 335 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.22 1shqB1 ALA 336 H 0.02 0.28 -0.39 -0.55 8.40 7.76 1shqB1 ALA 336 HA 0.07 0.04 0.54 -0.75 4.34 4.24 1shqB1 ALA 336 HB3 0.21 0.01 -0.08 -0.04 1.41 1.51 1shqB1 VAL 337 H -0.19 0.38 -0.21 -0.55 8.24 7.68 1shqB1 VAL 337 HA -0.58 0.08 0.48 -0.75 4.13 3.35 1shqB1 VAL 337 HB -0.14 0.06 0.09 -0.04 2.12 2.08 1shqB1 VAL 337 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.65 1shqB1 VAL 337 HG23 -0.96 0.05 -0.00 -0.04 0.95 -0.01 1shqB1 SER 338 H -0.07 0.34 -0.22 -0.55 8.46 7.96 1shqB1 SER 338 HA -0.00 0.06 0.39 -0.75 4.49 4.18 1shqB1 SER 338 HB2 -0.04 0.08 0.15 -0.04 3.95 4.10 1shqB1 SER 338 HB3 -0.03 0.02 0.00 -0.04 3.93 3.88 1shqB1 MET 339 H 0.01 0.47 -0.16 -0.55 8.47 8.25 1shqB1 MET 339 HA 0.03 0.02 0.36 -0.75 4.52 4.17 1shqB1 MET 339 HB2 0.03 -0.05 0.10 -0.04 2.15 2.18 1shqB1 MET 339 HB3 0.07 0.04 0.18 -0.04 2.03 2.28 1shqB1 MET 339 HG2 0.03 0.08 0.01 -0.04 2.63 2.71 1shqB1 MET 339 HG3 0.05 0.05 -0.23 -0.04 2.56 2.39 1shqB1 MET 339 HE3 0.00 -0.02 -0.08 -0.04 2.10 1.97 1shqB1 ALA 340 H 0.13 0.53 -0.24 -0.55 8.40 8.27 1shqB1 ALA 340 HA 0.12 0.02 0.10 -0.75 4.34 3.83 1shqB1 ALA 340 HB3 0.29 -0.01 -0.03 -0.04 1.41 1.62 1shqB1 LEU 341 H 0.09 0.55 -0.20 -0.55 8.37 8.26 1shqB1 LEU 341 HA 0.09 0.04 0.57 -0.75 4.35 4.29 1shqB1 LEU 341 HB2 0.07 0.05 0.14 -0.04 1.64 1.86 1shqB1 LEU 341 HB3 0.08 -0.03 -0.03 -0.04 1.64 1.62 1shqB1 LEU 341 HG 0.19 0.03 -0.01 -0.04 1.64 1.80 1shqB1 LEU 341 HD13 0.22 -0.04 -0.15 -0.04 0.93 0.92 1shqB1 LEU 341 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.96 1shqB1 SER 342 H 0.05 0.54 -0.21 -0.55 8.46 8.29 1shqB1 SER 342 HA 0.03 0.03 0.41 -0.75 4.49 4.20 1shqB1 SER 342 HB2 0.02 -0.10 0.13 -0.04 3.95 3.95 1shqB1 SER 342 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 1shqB1 MET 343 H 0.06 0.23 -0.73 -0.55 8.47 7.48 1shqB1 MET 343 HA 0.03 0.16 0.92 -0.75 4.52 4.87 1shqB1 MET 343 HB2 0.06 0.06 -0.08 -0.04 2.15 2.15 1shqB1 MET 343 HB3 0.05 -0.04 -0.01 -0.04 2.03 1.98 1shqB1 MET 343 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.49 1shqB1 MET 343 HG3 0.03 0.04 -0.28 -0.04 2.56 2.31 1shqB1 MET 343 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1shqB1 THR 344 H 0.06 0.33 0.02 -0.55 8.28 8.13 1shqB1 THR 344 HA 0.06 0.22 0.96 -0.75 4.39 4.88 1shqB1 THR 344 HB 0.06 -0.09 0.01 -0.04 4.32 4.26 1shqB1 THR 344 HG23 0.13 0.00 -0.25 -0.04 1.22 1.07 1shqB1 ASP 345 H 0.04 0.18 0.12 -0.55 8.40 8.19 1shqB1 ASP 345 HA 0.02 0.22 0.65 -0.75 4.63 4.76 1shqB1 ASP 345 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1shqB1 ASP 345 HB3 0.02 0.00 0.20 -0.04 2.70 2.88 1shqB1 PRO 346 HA -0.03 0.26 0.48 -0.51 4.44 4.64 1shqB1 PRO 346 HB2 -0.04 0.00 0.03 -0.04 2.28 2.23 1shqB1 PRO 346 HB3 -0.05 0.04 0.13 -0.04 2.02 2.10 1shqB1 PRO 346 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1shqB1 PRO 346 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 1shqB1 PRO 346 HD2 0.00 0.04 0.28 -0.04 3.68 3.97 1shqB1 PRO 346 HD3 0.01 0.46 0.37 -0.04 3.65 4.45 1shqB1 GLU 347 H -0.01 0.09 -0.30 -0.55 8.60 7.84 1shqB1 GLU 347 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1shqB1 GLU 347 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 1shqB1 GLU 347 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 1shqB1 GLU 347 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1shqB1 GLU 347 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1shqB1 GLU 348 H -0.00 0.34 -0.25 -0.55 8.60 8.14 1shqB1 GLU 348 HA 0.01 0.32 0.97 -0.75 4.29 4.83 1shqB1 GLU 348 HB2 0.02 -0.02 0.17 -0.04 2.09 2.22 1shqB1 GLU 348 HB3 0.01 -0.03 -0.09 -0.04 1.99 1.84 1shqB1 GLU 348 HG2 0.02 -0.03 0.13 -0.04 2.34 2.41 1shqB1 GLU 348 HG3 0.02 0.01 -0.06 -0.04 2.34 2.26 1shqB1 THR 349 H -0.01 0.19 0.18 -0.55 8.28 8.08 1shqB1 THR 349 HA -0.02 0.27 1.03 -0.75 4.39 4.91 1shqB1 THR 349 HB 0.00 -0.06 -0.11 -0.04 4.32 4.10 1shqB1 THR 349 HG23 -0.02 -0.00 -0.35 -0.04 1.22 0.81 1shqB1 ILE 350 H 0.02 0.59 0.33 -0.55 8.25 8.64 1shqB1 ILE 350 HA -0.02 0.30 1.04 -0.75 4.18 4.74 1shqB1 ILE 350 HB 0.07 -0.04 0.26 -0.04 1.89 2.14 1shqB1 ILE 350 HG12 0.06 0.08 -0.10 -0.04 1.49 1.49 1shqB1 ILE 350 HG13 0.06 -0.03 0.01 -0.04 1.21 1.22 1shqB1 ILE 350 HG23 0.02 -0.04 -0.22 -0.04 0.93 0.65 1shqB1 ILE 350 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.92 1shqB1 ILE 351 H -0.08 0.54 0.29 -0.55 8.25 8.45 1shqB1 ILE 351 HA 0.11 0.28 0.85 -0.75 4.18 4.66 1shqB1 ILE 351 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 1shqB1 ILE 351 HG12 0.17 0.00 -0.08 -0.04 1.49 1.55 1shqB1 ILE 351 HG13 0.05 0.04 -0.47 -0.04 1.21 0.79 1shqB1 ILE 351 HG23 0.36 -0.03 -0.14 -0.04 0.93 1.08 1shqB1 ILE 351 HD13 0.13 0.01 -0.20 -0.04 0.88 0.77 1shqB1 LEU 352 H 0.04 0.61 0.36 -0.55 8.37 8.84 1shqB1 LEU 352 HA -0.07 0.29 1.06 -0.75 4.35 4.87 1shqB1 LEU 352 HB2 -0.27 0.05 -0.08 -0.04 1.64 1.29 1shqB1 LEU 352 HB3 -0.43 -0.05 0.10 -0.04 1.64 1.22 1shqB1 LEU 352 HG -0.43 0.08 0.00 -0.04 1.64 1.25 1shqB1 LEU 352 HD13 -0.76 0.00 -0.12 -0.04 0.93 0.01 1shqB1 LEU 352 HD23 -1.03 -0.04 -0.30 -0.04 0.89 -0.52 1shqB1 VAL 353 H -0.01 0.80 0.45 -0.55 8.24 8.93 1shqB1 VAL 353 HA -0.15 0.19 1.03 -0.75 4.13 4.45 1shqB1 VAL 353 HB -0.50 -0.00 0.14 -0.04 2.12 1.71 1shqB1 VAL 353 HG13 -1.40 -0.04 -0.11 -0.04 0.97 -0.62 1shqB1 VAL 353 HG23 -0.32 -0.00 -0.10 -0.04 0.95 0.49 1shqB1 THR 354 H -0.16 0.63 0.36 -0.55 8.28 8.56 1shqB1 THR 354 HA 0.04 0.24 0.56 -0.75 4.39 4.48 1shqB1 THR 354 HB -0.21 0.04 -0.18 -0.04 4.32 3.93 1shqB1 THR 354 HG23 -0.15 -0.00 -0.18 -0.04 1.22 0.85 1shqB1 ALA 355 H -0.06 0.36 0.22 -0.55 8.40 8.37 1shqB1 ALA 355 HA -0.11 0.12 0.87 -0.75 4.34 4.47 1shqB1 ALA 355 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1shqB1 ASP 356 H -0.23 0.02 0.10 -0.55 8.40 7.74 1shqB1 ASP 356 HA -0.09 0.24 0.62 -0.75 4.63 4.65 1shqB1 ASP 356 HB2 0.24 0.01 -0.04 -0.04 2.71 2.88 1shqB1 ASP 356 HB3 0.16 0.05 -0.04 -0.04 2.70 2.83 1shqB1 HIS 357 H -0.48 0.15 0.17 -0.55 8.41 7.70 1shqB1 HIS 357 HA -0.02 0.21 0.44 -0.75 4.63 4.51 1shqB1 HIS 357 HB2 -0.06 0.09 0.12 -0.04 3.26 3.37 1shqB1 HIS 357 HB3 -0.01 0.16 -0.12 -0.04 3.20 3.19 1shqB1 HIS 357 HD2 -0.05 0.05 -0.40 -0.04 6.97 6.52 1shqB1 HIS 357 HE1 -0.86 0.01 -0.08 -0.04 7.75 6.78 1shqB1 GLY 358 H 0.08 0.39 0.12 -0.55 8.43 8.47 1shqB1 GLY 358 HA2 -0.00 0.06 0.50 -0.51 4.01 4.06 1shqB1 GLY 358 HA3 0.03 0.06 0.36 -0.51 4.01 3.95 1shqB1 HIS 359 H 0.03 0.17 0.32 -0.55 8.41 8.39 1shqB1 HIS 359 HA 0.04 0.18 0.71 -0.75 4.63 4.81 1shqB1 HIS 359 HB2 -0.32 0.09 0.13 -0.04 3.26 3.12 1shqB1 HIS 359 HB3 -0.28 -0.02 0.04 -0.04 3.20 2.90 1shqB1 HIS 359 HD2 0.13 -0.01 -0.02 -0.04 6.97 7.03 1shqB1 HIS 359 HE1 -0.42 0.13 -0.33 -0.04 7.75 7.09 1shqB1 THR 360 H 0.26 0.31 0.08 -0.55 8.28 8.39 1shqB1 THR 360 HA 0.06 0.14 0.37 -0.75 4.39 4.20 1shqB1 THR 360 HB 0.10 -0.01 0.29 -0.04 4.32 4.66 1shqB1 THR 360 HG23 0.10 0.05 -0.08 -0.04 1.22 1.24 1shqB1 LEU 361 H -0.07 0.19 -0.53 -0.55 8.37 7.41 1shqB1 LEU 361 HA -0.50 0.24 0.51 -0.75 4.35 3.84 1shqB1 LEU 361 HB2 -0.45 -0.05 -0.01 -0.04 1.64 1.09 1shqB1 LEU 361 HB3 -0.17 -0.15 0.05 -0.04 1.64 1.32 1shqB1 LEU 361 HG -0.18 0.09 -0.37 -0.04 1.64 1.15 1shqB1 LEU 361 HD13 -0.52 0.05 -0.02 -0.04 0.93 0.40 1shqB1 LEU 361 HD23 -0.04 -0.05 -0.28 -0.04 0.89 0.49 1shqB1 THR 362 H -0.19 0.84 0.50 -0.55 8.28 8.88 1shqB1 THR 362 HA -0.05 0.13 0.83 -0.75 4.39 4.55 1shqB1 THR 362 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1shqB1 THR 362 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.03 1shqB1 ILE 363 H -0.02 0.17 0.07 -0.55 8.25 7.93 1shqB1 ILE 363 HA -0.01 0.22 0.86 -0.75 4.18 4.49 1shqB1 ILE 363 HB -0.01 -0.04 0.19 -0.04 1.89 2.00 1shqB1 ILE 363 HG12 -0.03 0.07 -0.18 -0.04 1.49 1.31 1shqB1 ILE 363 HG13 -0.02 -0.14 -0.28 -0.04 1.21 0.72 1shqB1 ILE 363 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1shqB1 ILE 363 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1shqB1 THR 364 H 0.02 0.88 0.24 -0.55 8.28 8.87 1shqB1 THR 364 HA -0.05 0.02 0.53 -0.75 4.39 4.14 1shqB1 THR 364 HB 0.04 -0.07 0.09 -0.04 4.32 4.34 1shqB1 THR 364 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 1shqB1 GLY 365 H -0.29 0.06 0.14 -0.55 8.43 7.79 1shqB1 GLY 365 HA2 -0.20 0.11 0.74 -0.51 4.01 4.15 1shqB1 GLY 365 HA3 -1.16 0.01 0.32 -0.51 4.01 2.67 1shqB1 TYR 366 H 0.14 0.21 -0.10 -0.55 8.29 7.99 1shqB1 TYR 366 HA 0.05 0.05 0.40 -0.75 4.56 4.29 1shqB1 TYR 366 HB2 0.05 0.04 0.13 -0.04 3.06 3.23 1shqB1 TYR 366 HB3 0.03 0.05 0.09 -0.04 2.98 3.11 1shqB1 TYR 366 HD2 0.05 0.05 -0.06 -0.04 7.15 7.15 1shqB1 TYR 366 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 1shqB1 ALA 367 H 0.03 0.13 0.10 -0.55 8.40 8.12 1shqB1 ALA 367 HA 0.04 0.09 0.69 -0.75 4.34 4.40 1shqB1 ALA 367 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1shqB1 ASP 368 H 0.01 0.09 0.16 -0.55 8.40 8.11 1shqB1 ASP 368 HA 0.01 0.03 0.45 -0.75 4.63 4.37 1shqB1 ASP 368 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.69 1shqB1 ASP 368 HB3 -0.04 0.14 0.07 -0.04 2.70 2.83 1shqB1 ARG 369 H -0.01 0.09 0.15 -0.55 8.46 8.13 1shqB1 ARG 369 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1shqB1 ARG 369 HB2 -0.03 -0.00 0.15 -0.04 1.90 1.98 1shqB1 ARG 369 HB3 -0.03 0.02 0.08 -0.04 1.80 1.83 1shqB1 ARG 369 HG2 0.02 0.01 0.10 -0.04 1.67 1.76 1shqB1 ARG 369 HG3 0.04 0.03 0.07 -0.04 1.67 1.76 1shqB1 ARG 369 HD2 0.04 -0.00 0.08 -0.04 3.22 3.30 1shqB1 ARG 369 HD3 0.06 0.05 0.03 -0.04 3.22 3.32 1shqB1 ASN 370 H -0.10 0.07 0.17 -0.55 8.53 8.11 1shqB1 ASN 370 HA -0.72 -0.05 0.26 -0.75 4.76 3.49 1shqB1 ASN 370 HB2 -0.39 0.26 -0.17 -0.04 2.88 2.54 1shqB1 ASN 370 HB3 -1.05 -0.01 0.08 -0.04 2.79 1.77 1shqB1 ASN 370 HD21 -0.14 0.02 -0.11 -0.04 7.03 6.75 1shqB1 ASN 370 HD22 -0.23 0.05 -0.17 -0.04 7.74 7.35 1shqB1 THR 371 H -0.08 0.40 -0.38 -0.55 8.28 7.66 1shqB1 THR 371 HA -0.06 0.04 0.53 -0.75 4.39 4.15 1shqB1 THR 371 HB -0.00 0.01 -0.04 -0.04 4.32 4.24 1shqB1 THR 371 HG23 0.01 0.02 -0.03 -0.04 1.22 1.19 1shqB1 ASP 372 H 0.02 0.11 0.14 -0.55 8.40 8.13 1shqB1 ASP 372 HA 0.10 0.07 0.42 -0.75 4.63 4.46 1shqB1 ASP 372 HB2 0.05 0.12 0.12 -0.04 2.71 2.96 1shqB1 ASP 372 HB3 0.04 -0.03 0.13 -0.04 2.70 2.79 1shqB1 ILE 373 H 0.10 0.16 0.10 -0.55 8.25 8.06 1shqB1 ILE 373 HA 0.05 0.13 0.12 -0.75 4.18 3.73 1shqB1 ILE 373 HB 0.08 0.02 0.04 -0.04 1.89 1.99 1shqB1 ILE 373 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 1shqB1 ILE 373 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 1shqB1 ILE 373 HG23 0.13 0.02 -0.07 -0.04 0.93 0.97 1shqB1 ILE 373 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1shqB1 LEU 374 H 0.09 0.00 -0.52 -0.55 8.37 7.39 1shqB1 LEU 374 HA 0.09 0.13 0.63 -0.75 4.35 4.44 1shqB1 LEU 374 HB2 0.11 -0.00 -0.01 -0.04 1.64 1.70 1shqB1 LEU 374 HB3 0.18 0.07 0.13 -0.04 1.64 1.98 1shqB1 LEU 374 HG 0.09 -0.08 -0.13 -0.04 1.64 1.48 1shqB1 LEU 374 HD13 0.16 0.02 -0.00 -0.04 0.93 1.06 1shqB1 LEU 374 HD23 -0.14 0.01 -0.12 -0.04 0.89 0.59 1shqB1 ASP 375 H 0.04 0.62 -0.34 -0.55 8.40 8.17 1shqB1 ASP 375 HA -0.15 0.06 0.51 -0.75 4.63 4.30 1shqB1 ASP 375 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 1shqB1 ASP 375 HB3 0.02 0.15 0.02 -0.04 2.70 2.85 1shqB1 PHE 376 H -0.06 0.06 0.13 -0.55 8.34 7.91 1shqB1 PHE 376 HA -0.07 0.05 0.51 -0.75 4.62 4.35 1shqB1 PHE 376 HB2 -0.08 -0.02 0.02 -0.04 3.15 3.04 1shqB1 PHE 376 HB3 -0.14 0.04 0.10 -0.04 3.06 3.02 1shqB1 PHE 376 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1shqB1 PHE 376 HE2 -0.07 0.04 -0.15 -0.04 7.38 7.16 1shqB1 PHE 376 HZ -0.09 -0.23 -0.46 -0.04 7.32 6.49 1shqB1 ALA 377 H -0.23 0.65 0.38 -0.55 8.40 8.64 1shqB1 ALA 377 HA -0.06 0.20 0.94 -0.75 4.34 4.67 1shqB1 ALA 377 HB3 -0.26 -0.02 -0.36 -0.04 1.41 0.73 1shqB1 GLY 378 H -0.55 0.31 0.22 -0.55 8.43 7.87 1shqB1 GLY 378 HA2 -0.09 0.05 0.18 -0.51 4.01 3.64 1shqB1 GLY 378 HA3 -0.06 0.10 0.53 -0.51 4.01 4.08 1shqB1 ILE 379 H 0.09 0.26 0.12 -0.55 8.25 8.17 1shqB1 ILE 379 HA 0.11 0.18 0.85 -0.75 4.18 4.56 1shqB1 ILE 379 HB 0.03 -0.00 -0.03 -0.04 1.89 1.84 1shqB1 ILE 379 HG12 -0.09 0.01 -0.24 -0.04 1.49 1.13 1shqB1 ILE 379 HG13 -0.07 -0.13 -0.36 -0.04 1.21 0.61 1shqB1 ILE 379 HG23 0.01 0.03 -0.46 -0.04 0.93 0.48 1shqB1 ILE 379 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 1shqB1 SER 380 H 0.17 0.67 0.10 -0.55 8.46 8.85 1shqB1 SER 380 HA 0.03 0.09 0.45 -0.75 4.49 4.30 1shqB1 SER 380 HB2 -0.04 0.15 0.09 -0.04 3.95 4.11 1shqB1 SER 380 HB3 0.03 0.03 0.20 -0.04 3.93 4.16 1shqB1 ASP 381 H 0.01 0.20 0.19 -0.55 8.40 8.25 1shqB1 ASP 381 HA 0.02 0.16 0.51 -0.75 4.63 4.56 1shqB1 ASP 381 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 1shqB1 ASP 381 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1shqB1 LEU 382 H -0.01 -0.10 -0.35 -0.55 8.37 7.36 1shqB1 LEU 382 HA -0.00 0.32 1.10 -0.75 4.35 5.01 1shqB1 LEU 382 HB2 -0.02 -0.07 0.06 -0.04 1.64 1.57 1shqB1 LEU 382 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 1shqB1 LEU 382 HG -0.02 -0.11 -0.10 -0.04 1.64 1.37 1shqB1 LEU 382 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1shqB1 LEU 382 HD23 -0.00 0.06 -0.06 -0.04 0.89 0.85 1shqB1 ASP 383 H -0.00 -0.05 0.01 -0.55 8.40 7.81 1shqB1 ASP 383 HA -0.01 0.34 0.99 -0.75 4.63 5.20 1shqB1 ASP 383 HB2 -0.01 0.03 0.19 -0.04 2.71 2.88 1shqB1 ASP 383 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.65 1shqB1 ASP 384 H 0.00 0.25 -0.06 -0.55 8.40 8.05 1shqB1 ASP 384 HA 0.00 0.16 0.27 -0.75 4.63 4.31 1shqB1 ASP 384 HB2 -0.01 -0.02 -0.32 -0.04 2.71 2.32 1shqB1 ASP 384 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 1shqB1 ARG 385 H 0.01 -0.06 -0.36 -0.55 8.46 7.49 1shqB1 ARG 385 HA -0.05 0.16 0.94 -0.75 4.34 4.64 1shqB1 ARG 385 HB2 -0.01 -0.09 0.06 -0.04 1.90 1.82 1shqB1 ARG 385 HB3 -0.04 0.09 0.08 -0.04 1.80 1.89 1shqB1 ARG 385 HG2 -0.06 -0.04 0.03 -0.04 1.67 1.56 1shqB1 ARG 385 HG3 -0.03 0.17 -0.20 -0.04 1.67 1.57 1shqB1 ARG 385 HD2 -0.03 -0.11 0.05 -0.04 3.22 3.09 1shqB1 ARG 385 HD3 -0.07 0.21 0.03 -0.04 3.22 3.36 1shqB1 ARG 386 H -0.10 0.11 0.18 -0.55 8.46 8.10 1shqB1 ARG 386 HA -0.04 0.12 0.56 -0.75 4.34 4.22 1shqB1 ARG 386 HB2 -0.21 0.03 0.15 -0.04 1.90 1.83 1shqB1 ARG 386 HB3 -0.27 0.00 0.08 -0.04 1.80 1.58 1shqB1 ARG 386 HG2 -0.47 0.01 0.02 -0.04 1.67 1.19 1shqB1 ARG 386 HG3 -0.30 -0.02 0.07 -0.04 1.67 1.38 1shqB1 ARG 386 HD2 -2.32 -0.04 0.00 -0.04 3.22 0.82 1shqB1 ARG 386 HD3 -0.65 -0.02 0.02 -0.04 3.22 2.52 1shqB1 TYR 387 H -0.10 0.51 0.41 -0.55 8.29 8.56 1shqB1 TYR 387 HA 0.12 0.14 0.42 -0.75 4.56 4.48 1shqB1 TYR 387 HB2 0.08 0.02 0.10 -0.04 3.06 3.22 1shqB1 TYR 387 HB3 0.05 0.08 0.04 -0.04 2.98 3.10 1shqB1 TYR 387 HD2 0.04 0.09 -0.25 -0.04 7.15 6.99 1shqB1 TYR 387 HE2 0.01 0.07 -0.40 -0.04 6.85 6.49 1shqB1 THR 388 H 0.24 0.17 0.11 -0.55 8.28 8.25 1shqB1 THR 388 HA 0.05 0.00 0.80 -0.75 4.39 4.50 1shqB1 THR 388 HB 0.24 0.00 0.01 -0.04 4.32 4.53 1shqB1 THR 388 HG23 -0.18 -0.01 -0.10 -0.04 1.22 0.89 1shqB1 ILE 389 H 0.05 0.56 0.11 -0.55 8.25 8.42 1shqB1 ILE 389 HA 0.05 0.05 0.30 -0.75 4.18 3.82 1shqB1 ILE 389 HB 0.05 0.15 0.13 -0.04 1.89 2.19 1shqB1 ILE 389 HG12 -0.00 -0.08 -0.09 -0.04 1.49 1.27 1shqB1 ILE 389 HG13 0.00 0.02 -0.50 -0.04 1.21 0.69 1shqB1 ILE 389 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 1shqB1 ILE 389 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1shqB1 LEU 390 H 0.14 0.12 -0.09 -0.55 8.37 8.00 1shqB1 LEU 390 HA -0.01 0.32 0.97 -0.75 4.35 4.88 1shqB1 LEU 390 HB2 -0.08 -0.05 0.06 -0.04 1.64 1.53 1shqB1 LEU 390 HB3 -0.17 -0.06 -0.00 -0.04 1.64 1.37 1shqB1 LEU 390 HG -0.00 0.19 0.01 -0.04 1.64 1.80 1shqB1 LEU 390 HD13 -0.12 -0.05 -0.12 -0.04 0.93 0.60 1shqB1 LEU 390 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1shqB1 ASP 391 H -0.08 0.44 0.37 -0.55 8.40 8.59 1shqB1 ASP 391 HA 0.13 0.07 0.40 -0.75 4.63 4.48 1shqB1 ASP 391 HB2 0.18 0.22 0.19 -0.04 2.71 3.26 1shqB1 ASP 391 HB3 0.19 0.10 -0.11 -0.04 2.70 2.84 1shqB1 TYR 392 H 0.26 0.75 0.31 -0.55 8.29 9.06 1shqB1 TYR 392 HA 0.03 0.33 1.16 -0.75 4.56 5.33 1shqB1 TYR 392 HB2 0.05 0.08 -0.05 -0.04 3.06 3.10 1shqB1 TYR 392 HB3 0.03 -0.18 0.03 -0.04 2.98 2.82 1shqB1 TYR 392 HD2 0.01 -0.01 -0.22 -0.04 7.15 6.89 1shqB1 TYR 392 HE2 -0.17 -0.03 -0.08 -0.04 6.85 6.53 1shqB1 GLY 393 H 0.16 0.51 0.35 -0.55 8.43 8.90 1shqB1 GLY 393 HA2 0.10 0.10 0.61 -0.51 4.01 4.30 1shqB1 GLY 393 HA3 0.09 0.03 0.40 -0.51 4.01 4.02 1shqB1 SER 394 H 0.17 0.16 0.02 -0.55 8.46 8.27 1shqB1 SER 394 HA 0.05 0.28 0.90 -0.75 4.49 4.97 1shqB1 SER 394 HB2 0.05 0.09 -0.08 -0.04 3.95 3.98 1shqB1 SER 394 HB3 0.09 -0.03 0.09 -0.04 3.93 4.04 1shqB1 GLY 395 H 0.01 0.45 0.18 -0.55 8.43 8.53 1shqB1 GLY 395 HA2 -0.03 0.08 0.19 -0.51 4.01 3.73 1shqB1 GLY 395 HA3 -0.11 0.19 0.88 -0.51 4.01 4.46 1shqB1 PRO 396 HA 0.02 0.00 0.40 -0.51 4.44 4.35 1shqB1 PRO 396 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.23 1shqB1 PRO 396 HB3 -0.02 0.02 0.20 -0.04 2.02 2.18 1shqB1 PRO 396 HG2 -0.10 0.12 -0.02 -0.04 2.03 1.99 1shqB1 PRO 396 HG3 -0.12 0.22 0.27 -0.04 2.03 2.36 1shqB1 PRO 396 HD2 -0.14 0.02 0.03 -0.04 3.68 3.54 1shqB1 PRO 396 HD3 -0.08 0.07 0.15 -0.04 3.65 3.75 1shqB1 GLY 397 H -0.04 0.03 -0.48 -0.55 8.43 7.40 1shqB1 GLY 397 HA2 -0.08 0.10 0.26 -0.51 4.01 3.78 1shqB1 GLY 397 HA3 0.01 0.36 0.06 -0.51 4.01 3.93 1shqB1 TYR 398 H 0.19 0.18 -0.37 -0.55 8.29 7.74 1shqB1 TYR 398 HA 0.10 0.03 0.48 -0.75 4.56 4.41 1shqB1 TYR 398 HB2 0.05 -0.04 -0.18 -0.04 3.06 2.85 1shqB1 TYR 398 HB3 0.04 -0.02 -0.01 -0.04 2.98 2.95 1shqB1 TYR 398 HD2 0.07 0.15 -0.17 -0.04 7.15 7.16 1shqB1 TYR 398 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 1shqB1 HIS 399 H -0.26 0.14 0.17 -0.55 8.41 7.90 1shqB1 HIS 399 HA -0.02 0.11 0.75 -0.75 4.63 4.73 1shqB1 HIS 399 HB2 -0.08 0.22 -0.37 -0.04 3.26 3.00 1shqB1 HIS 399 HB3 -0.01 -0.08 0.12 -0.04 3.20 3.18 1shqB1 HIS 399 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.87 1shqB1 HIS 399 HE1 -0.22 -0.05 -0.05 -0.04 7.75 7.39 1shqB1 ILE 400 H 0.14 0.22 0.10 -0.55 8.25 8.16 1shqB1 ILE 400 HA -0.10 0.22 0.85 -0.75 4.18 4.39 1shqB1 ILE 400 HB 0.10 -0.03 0.18 -0.04 1.89 2.10 1shqB1 ILE 400 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.41 1shqB1 ILE 400 HG13 -0.10 -0.09 -0.10 -0.04 1.21 0.89 1shqB1 ILE 400 HG23 0.03 0.06 -0.13 -0.04 0.93 0.84 1shqB1 ILE 400 HD13 0.19 0.01 -0.02 -0.04 0.88 1.01 1shqB1 THR 401 H -0.12 0.41 0.15 -0.55 8.28 8.17 1shqB1 THR 401 HA -0.15 0.09 0.35 -0.75 4.39 3.92 1shqB1 THR 401 HB -0.01 -0.06 0.12 -0.04 4.32 4.33 1shqB1 THR 401 HG23 -0.04 0.07 -0.14 -0.04 1.22 1.06 1shqB1 GLU 402 H 0.03 0.12 0.16 -0.55 8.60 8.37 1shqB1 GLU 402 HA 0.04 0.14 0.41 -0.75 4.29 4.13 1shqB1 GLU 402 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 1shqB1 GLU 402 HB3 0.03 0.06 0.05 -0.04 1.99 2.08 1shqB1 GLU 402 HG2 0.05 0.05 0.08 -0.04 2.34 2.48 1shqB1 GLU 402 HG3 0.07 -0.04 0.12 -0.04 2.34 2.45 1shqB1 ASP 403 H 0.01 -0.01 -0.23 -0.55 8.40 7.62 1shqB1 ASP 403 HA 0.01 0.22 0.63 -0.75 4.63 4.74 1shqB1 ASP 403 HB2 0.00 0.06 0.12 -0.04 2.71 2.85 1shqB1 ASP 403 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1shqB1 GLY 404 H 0.01 0.47 -0.56 -0.55 8.43 7.80 1shqB1 GLY 404 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1shqB1 GLY 404 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 1shqB1 LYS 405 H -0.02 -0.07 -0.11 -0.55 8.42 7.66 1shqB1 LYS 405 HA -0.02 0.25 0.81 -0.75 4.32 4.61 1shqB1 LYS 405 HB2 -0.03 -0.07 -0.10 -0.04 1.87 1.62 1shqB1 LYS 405 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1shqB1 LYS 405 HG2 -0.01 -0.09 -0.28 -0.04 1.46 1.03 1shqB1 LYS 405 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.35 1shqB1 LYS 405 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1shqB1 LYS 405 HD3 -0.01 0.18 -0.44 -0.04 1.68 1.38 1shqB1 LYS 405 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1shqB1 LYS 405 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1shqB1 ARG 406 H -0.03 0.18 0.14 -0.55 8.46 8.19 1shqB1 ARG 406 HA -0.08 0.13 0.65 -0.75 4.34 4.30 1shqB1 ARG 406 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 1shqB1 ARG 406 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.85 1shqB1 ARG 406 HG2 0.01 0.26 -0.24 -0.04 1.67 1.66 1shqB1 ARG 406 HG3 -0.04 -0.02 0.07 -0.04 1.67 1.63 1shqB1 ARG 406 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1shqB1 ARG 406 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1shqB1 TYR 407 H -0.01 0.62 0.39 -0.55 8.29 8.74 1shqB1 TYR 407 HA -0.14 -0.10 0.30 -0.75 4.56 3.87 1shqB1 TYR 407 HB2 -0.45 0.02 0.08 -0.04 3.06 2.67 1shqB1 TYR 407 HB3 0.00 0.03 0.17 -0.04 2.98 3.14 1shqB1 TYR 407 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 1shqB1 TYR 407 HE2 0.14 -0.08 -0.08 -0.04 6.85 6.79 1shqB1 GLU 408 H -0.61 0.06 0.18 -0.55 8.60 7.68 1shqB1 GLU 408 HA -0.16 0.31 1.03 -0.75 4.29 4.72 1shqB1 GLU 408 HB2 -0.17 0.05 0.13 -0.04 2.09 2.07 1shqB1 GLU 408 HB3 -0.27 -0.08 0.20 -0.04 1.99 1.80 1shqB1 GLU 408 HG2 -0.16 0.15 -0.14 -0.04 2.34 2.15 1shqB1 GLU 408 HG3 -0.10 0.07 0.14 -0.04 2.34 2.40 1shqB1 PRO 409 HA 0.06 -0.01 0.35 -0.51 4.44 4.33 1shqB1 PRO 409 HB2 0.17 0.00 -0.16 -0.04 2.28 2.25 1shqB1 PRO 409 HB3 0.17 0.03 0.03 -0.04 2.02 2.21 1shqB1 PRO 409 HG2 0.27 -0.05 -0.08 -0.04 2.03 2.12 1shqB1 PRO 409 HG3 0.23 0.04 0.05 -0.04 2.03 2.31 1shqB1 PRO 409 HD2 0.06 0.15 0.15 -0.04 3.68 4.00 1shqB1 PRO 409 HD3 0.10 0.40 0.20 -0.04 3.65 4.30 1shqB1 THR 410 H -0.14 0.05 0.24 -0.55 8.28 7.88 1shqB1 THR 410 HA 0.09 0.30 0.87 -0.75 4.39 4.89 1shqB1 THR 410 HB -0.01 -0.04 0.20 -0.04 4.32 4.43 1shqB1 THR 410 HG23 -0.06 0.07 0.04 -0.04 1.22 1.23 1shqB1 GLU 411 H 0.11 0.24 0.18 -0.55 8.60 8.58 1shqB1 GLU 411 HA 0.04 0.12 0.44 -0.75 4.29 4.14 1shqB1 GLU 411 HB2 0.15 0.05 0.14 -0.04 2.09 2.40 1shqB1 GLU 411 HB3 0.05 -0.00 0.11 -0.04 1.99 2.10 1shqB1 GLU 411 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1shqB1 GLU 411 HG3 0.06 0.01 0.06 -0.04 2.34 2.44 1shqB1 GLU 412 H -0.03 0.04 -0.21 -0.55 8.60 7.85 1shqB1 GLU 412 HA -0.03 0.14 0.38 -0.75 4.29 4.03 1shqB1 GLU 412 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1shqB1 GLU 412 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 1shqB1 GLU 412 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.17 1shqB1 GLU 412 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1shqB1 ASP 413 H -0.18 -0.04 -0.23 -0.55 8.40 7.40 1shqB1 ASP 413 HA -0.38 0.04 0.35 -0.75 4.63 3.88 1shqB1 ASP 413 HB2 -0.59 0.24 0.22 -0.04 2.71 2.53 1shqB1 ASP 413 HB3 -2.47 0.08 -0.01 -0.04 2.70 0.27 1shqB1 LEU 414 H -0.29 0.38 -0.23 -0.55 8.37 7.69 1shqB1 LEU 414 HA -0.02 0.03 0.25 -0.75 4.35 3.85 1shqB1 LEU 414 HB2 -0.17 0.06 0.01 -0.04 1.64 1.49 1shqB1 LEU 414 HB3 -0.09 0.07 0.01 -0.04 1.64 1.59 1shqB1 LEU 414 HG -0.52 0.13 -0.05 -0.04 1.64 1.16 1shqB1 LEU 414 HD13 -0.98 0.05 -0.02 -0.04 0.93 -0.06 1shqB1 LEU 414 HD23 -0.46 -0.02 -0.09 -0.04 0.89 0.28 1shqB1 LYS 415 H -0.04 0.28 -0.45 -0.55 8.42 7.66 1shqB1 LYS 415 HA 0.05 0.10 0.74 -0.75 4.32 4.47 1shqB1 LYS 415 HB2 0.00 0.07 0.07 -0.04 1.87 1.97 1shqB1 LYS 415 HB3 0.02 -0.06 0.05 -0.04 1.79 1.77 1shqB1 LYS 415 HG2 0.02 -0.02 0.00 -0.04 1.46 1.41 1shqB1 LYS 415 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1shqB1 LYS 415 HD2 0.00 0.00 -0.01 -0.04 1.69 1.65 1shqB1 LYS 415 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1shqB1 LYS 415 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1shqB1 LYS 415 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1shqB1 ASP 416 H 0.03 0.46 -0.06 -0.55 8.40 8.28 1shqB1 ASP 416 HA 0.06 -0.02 0.60 -0.75 4.63 4.52 1shqB1 ASP 416 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1shqB1 ASP 416 HB3 0.13 0.19 0.29 -0.04 2.70 3.28 1shqB1 ILE 417 H 0.07 0.21 0.20 -0.55 8.25 8.19 1shqB1 ILE 417 HA 0.10 0.06 0.22 -0.75 4.18 3.80 1shqB1 ILE 417 HB 0.05 -0.11 0.10 -0.04 1.89 1.89 1shqB1 ILE 417 HG12 0.05 -0.00 0.05 -0.04 1.49 1.55 1shqB1 ILE 417 HG13 0.05 0.01 -0.29 -0.04 1.21 0.94 1shqB1 ILE 417 HG23 0.05 0.04 0.07 -0.04 0.93 1.06 1shqB1 ILE 417 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 1shqB1 ASN 418 H 0.10 0.00 -0.61 -0.55 8.53 7.48 1shqB1 ASN 418 HA 0.06 0.18 0.89 -0.75 4.76 5.14 1shqB1 ASN 418 HB2 0.07 -0.02 -0.04 -0.04 2.88 2.85 1shqB1 ASN 418 HB3 0.05 0.03 0.10 -0.04 2.79 2.94 1shqB1 ASN 418 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.94 1shqB1 ASN 418 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1shqB1 PHE 419 H 0.25 0.68 -0.10 -0.55 8.34 8.62 1shqB1 PHE 419 HA 0.04 0.02 0.53 -0.75 4.62 4.45 1shqB1 PHE 419 HB2 0.05 -0.05 0.18 -0.04 3.15 3.29 1shqB1 PHE 419 HB3 0.12 0.11 0.10 -0.04 3.06 3.34 1shqB1 PHE 419 HD2 -0.11 0.00 -0.13 -0.04 7.28 7.01 1shqB1 PHE 419 HE2 -0.24 -0.02 -0.08 -0.04 7.38 7.00 1shqB1 PHE 419 HZ 0.17 -0.00 -0.06 -0.04 7.32 7.39 1shqB1 ARG 420 H -0.55 0.13 0.12 -0.55 8.46 7.61 1shqB1 ARG 420 HA -0.14 0.18 0.58 -0.75 4.34 4.21 1shqB1 ARG 420 HB2 -0.25 -0.03 0.10 -0.04 1.90 1.68 1shqB1 ARG 420 HB3 -0.15 0.03 -0.03 -0.04 1.80 1.61 1shqB1 ARG 420 HG2 -0.09 0.08 -0.11 -0.04 1.67 1.51 1shqB1 ARG 420 HG3 -0.11 -0.05 0.07 -0.04 1.67 1.53 1shqB1 ARG 420 HD2 -0.10 0.02 -0.07 -0.04 3.22 3.04 1shqB1 ARG 420 HD3 -0.09 0.04 -0.03 -0.04 3.22 3.10 1shqB1 TYR 421 H 0.23 0.38 0.25 -0.55 8.29 8.59 1shqB1 TYR 421 HA -0.12 0.00 0.46 -0.75 4.56 4.15 1shqB1 TYR 421 HB2 0.20 -0.02 0.14 -0.04 3.06 3.34 1shqB1 TYR 421 HB3 0.14 0.10 0.10 -0.04 2.98 3.27 1shqB1 TYR 421 HD2 0.03 0.22 0.01 -0.04 7.15 7.37 1shqB1 TYR 421 HE2 0.13 0.05 0.00 -0.04 6.85 6.99 1shqB1 ALA 422 H 0.19 0.06 0.19 -0.55 8.40 8.29 1shqB1 ALA 422 HA 0.12 0.22 0.13 -0.75 4.34 4.06 1shqB1 ALA 422 HB3 0.16 0.01 0.07 -0.04 1.41 1.62 1shqB1 SER 423 H 0.18 0.15 -0.23 -0.55 8.46 8.02 1shqB1 SER 423 HA 0.21 0.45 0.94 -0.75 4.49 5.34 1shqB1 SER 423 HB2 0.12 -0.15 -0.51 -0.04 3.95 3.38 1shqB1 SER 423 HB3 0.09 0.03 -0.43 -0.04 3.93 3.58 1shqB1 ALA 424 H 0.14 0.22 0.00 -0.55 8.40 8.21 1shqB1 ALA 424 HA 0.21 0.11 0.54 -0.75 4.34 4.45 1shqB1 ALA 424 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1shqB1 ALA 425 H 0.06 0.01 -0.16 -0.55 8.40 7.76 1shqB1 ALA 425 HA -0.18 0.22 0.90 -0.75 4.34 4.53 1shqB1 ALA 425 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1shqB1 PRO 426 HA -0.00 0.23 0.36 -0.51 4.44 4.52 1shqB1 PRO 426 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.20 1shqB1 PRO 426 HB3 -0.03 0.06 0.03 -0.04 2.02 2.05 1shqB1 PRO 426 HG2 -0.19 0.01 0.10 -0.04 2.03 1.90 1shqB1 PRO 426 HG3 -0.49 0.05 0.03 -0.04 2.03 1.58 1shqB1 PRO 426 HD2 -0.37 0.11 0.19 -0.04 3.68 3.57 1shqB1 PRO 426 HD3 -1.06 0.17 -0.00 -0.04 3.65 2.71 1shqB1 LYS 427 H 0.01 0.42 -0.08 -0.55 8.42 8.22 1shqB1 LYS 427 HA 0.02 0.07 0.40 -0.75 4.32 4.06 1shqB1 LYS 427 HB2 0.00 0.15 -0.15 -0.04 1.87 1.82 1shqB1 LYS 427 HB3 0.01 -0.10 -0.17 -0.04 1.79 1.49 1shqB1 LYS 427 HG2 0.02 -0.11 -0.01 -0.04 1.46 1.32 1shqB1 LYS 427 HG3 0.02 -0.01 0.13 -0.04 1.46 1.56 1shqB1 LYS 427 HD2 0.00 0.01 0.03 -0.04 1.69 1.68 1shqB1 LYS 427 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 1shqB1 LYS 427 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1shqB1 LYS 427 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.91 1shqB1 HIS 428 H 0.12 0.15 0.07 -0.55 8.41 8.20 1shqB1 HIS 428 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1shqB1 HIS 428 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 1shqB1 HIS 428 HB3 -0.02 -0.05 0.15 -0.04 3.20 3.24 1shqB1 HIS 428 HD2 -0.02 -0.03 -0.04 -0.04 6.97 6.83 1shqB1 HIS 428 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 1shqB1 SER 429 H -0.01 0.10 -0.10 -0.55 8.46 7.91 1shqB1 SER 429 HA -0.12 0.32 0.89 -0.75 4.49 4.83 1shqB1 SER 429 HB2 -0.18 -0.03 -0.03 -0.04 3.95 3.68 1shqB1 SER 429 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.82 1shqB1 VAL 430 H 0.04 0.62 0.26 -0.55 8.24 8.61 1shqB1 VAL 430 HA 0.04 -0.07 0.28 -0.75 4.13 3.62 1shqB1 THR 431 H 0.08 0.05 0.14 -0.55 8.28 8.00 1shqB1 THR 431 HA 0.03 0.08 0.63 -0.75 4.39 4.38 1shqB1 THR 431 HB -0.02 -0.05 0.13 -0.04 4.32 4.33 1shqB1 THR 431 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1shqB1 HIS 432 H -0.18 0.06 0.10 -0.55 8.41 7.84 1shqB1 HIS 432 HA -0.50 0.12 0.63 -0.75 4.63 4.13 1shqB1 HIS 432 HB2 -0.22 -0.02 -0.06 -0.04 3.26 2.92 1shqB1 HIS 432 HB3 -0.30 0.07 0.10 -0.04 3.20 3.02 1shqB1 HIS 432 HD2 -0.30 0.07 -0.11 -0.04 6.97 6.58 1shqB1 HIS 432 HE1 -0.21 -0.34 0.02 -0.04 7.75 7.18 1shqB1 ASP 433 H -0.00 0.47 -0.13 -0.55 8.40 8.19 1shqB1 ASP 433 HA 0.04 0.20 0.77 -0.75 4.63 4.88 1shqB1 ASP 433 HB2 0.05 -0.07 -0.61 -0.04 2.71 2.03 1shqB1 ASP 433 HB3 0.03 -0.11 -0.28 -0.04 2.70 2.30 1shqB1 GLY 434 H 0.04 0.18 0.07 -0.55 8.43 8.17 1shqB1 GLY 434 HA2 0.06 0.09 0.39 -0.51 4.01 4.04 1shqB1 GLY 434 HA3 0.04 0.05 0.23 -0.51 4.01 3.83 1shqB1 THR 435 H 0.04 -0.04 -0.23 -0.55 8.28 7.50 1shqB1 THR 435 HA 0.03 0.04 0.47 -0.75 4.39 4.18 1shqB1 THR 435 HB 0.03 -0.08 0.02 -0.04 4.32 4.25 1shqB1 THR 435 HG23 0.02 0.08 0.02 -0.04 1.22 1.30 1shqB1 ASP 436 H 0.02 0.07 0.21 -0.55 8.40 8.15 1shqB1 ASP 436 HA 0.03 0.17 0.62 -0.75 4.63 4.70 1shqB1 ASP 436 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.69 1shqB1 ASP 436 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1shqB1 VAL 437 H -0.00 0.48 0.38 -0.55 8.24 8.54 1shqB1 VAL 437 HA 0.00 0.04 0.91 -0.75 4.13 4.33 1shqB1 VAL 437 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1shqB1 VAL 437 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.60 1shqB1 VAL 437 HG23 -0.03 0.08 -0.15 -0.04 0.95 0.81 1shqB1 GLY 438 H -0.07 0.04 0.15 -0.55 8.43 8.00 1shqB1 GLY 438 HA2 -0.49 0.35 0.94 -0.51 4.01 4.29 1shqB1 GLY 438 HA3 -1.09 -0.00 0.35 -0.51 4.01 2.76 1shqB1 ILE 439 H -0.76 0.58 0.39 -0.55 8.25 7.91 1shqB1 ILE 439 HA -0.26 0.29 0.94 -0.75 4.18 4.39 1shqB1 ILE 439 HB -0.12 -0.06 -0.02 -0.04 1.89 1.65 1shqB1 ILE 439 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.25 1shqB1 ILE 439 HG13 -0.12 -0.10 -0.58 -0.04 1.21 0.37 1shqB1 ILE 439 HG23 -0.31 0.02 -0.13 -0.04 0.93 0.47 1shqB1 ILE 439 HD13 0.22 -0.01 -0.27 -0.04 0.88 0.77 1shqB1 TRP 440 H 0.18 0.57 0.38 -0.55 7.97 8.55 1shqB1 TRP 440 HA 0.13 0.39 1.07 -0.75 4.62 5.46 1shqB1 TRP 440 HB2 -0.12 -0.16 0.13 -0.04 3.23 3.04 1shqB1 TRP 440 HB3 0.21 0.19 0.08 -0.04 3.23 3.66 1shqB1 TRP 440 HD1 0.18 0.17 -0.07 -0.04 7.22 7.46 1shqB1 TRP 440 HE1 0.17 -0.00 -0.08 -0.04 10.20 10.25 1shqB1 TRP 440 HE3 -0.45 0.23 -0.24 -0.04 7.59 7.10 1shqB1 TRP 440 HZ2 0.18 -0.02 -0.06 -0.04 7.44 7.51 1shqB1 TRP 440 HZ3 -0.26 -0.01 -0.29 -0.04 7.13 6.53 1shqB1 TRP 440 HH2 0.09 -0.07 -0.09 -0.04 7.19 7.08 1shqB1 VAL 441 H 0.41 0.71 0.39 -0.55 8.24 9.20 1shqB1 VAL 441 HA 0.12 0.32 1.36 -0.75 4.13 5.17 1shqB1 VAL 441 HB 0.10 0.05 0.02 -0.04 2.12 2.25 1shqB1 VAL 441 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 1shqB1 VAL 441 HG23 -0.46 -0.02 -0.31 -0.04 0.95 0.11 1shqB1 ASN 442 H -0.20 0.61 0.42 -0.55 8.53 8.81 1shqB1 ASN 442 HA -0.26 0.04 0.87 -0.75 4.76 4.66 1shqB1 ASN 442 HB2 -2.06 -0.03 -0.10 -0.04 2.88 0.65 1shqB1 ASN 442 HB3 -1.02 -0.00 0.12 -0.04 2.79 1.85 1shqB1 ASN 442 HD21 -0.12 0.03 0.10 -0.04 7.03 7.00 1shqB1 ASN 442 HD22 -0.20 -0.03 0.24 -0.04 7.74 7.71 1shqB1 GLY 443 H -0.16 0.08 0.25 -0.55 8.43 8.06 1shqB1 GLY 443 HA2 -0.09 0.20 0.42 -0.51 4.01 4.03 1shqB1 GLY 443 HA3 -0.07 0.34 0.91 -0.51 4.01 4.68 1shqB1 PRO 444 HA -0.11 -0.08 0.49 -0.51 4.44 4.23 1shqB1 PRO 444 HB2 0.09 -0.04 -0.07 -0.04 2.28 2.21 1shqB1 PRO 444 HB3 0.02 0.37 -0.09 -0.04 2.02 2.28 1shqB1 PRO 444 HG2 0.02 0.02 -0.29 -0.04 2.03 1.74 1shqB1 PRO 444 HG3 -0.03 0.21 -0.20 -0.04 2.03 1.97 1shqB1 PRO 444 HD2 -0.00 0.04 -0.42 -0.04 3.68 3.26 1shqB1 PRO 444 HD3 -0.04 0.47 -0.02 -0.04 3.65 4.03 1shqB1 PHE 445 H -0.25 0.49 0.41 -0.55 8.34 8.44 1shqB1 PHE 445 HA 0.24 -0.05 0.36 -0.75 4.62 4.42 1shqB1 PHE 445 HB2 0.03 0.22 -0.25 -0.04 3.15 3.10 1shqB1 PHE 445 HB3 -0.01 -0.10 0.18 -0.04 3.06 3.09 1shqB1 PHE 445 HD2 -0.20 0.05 -0.09 -0.04 7.28 6.99 1shqB1 PHE 445 HE2 -0.55 -0.01 -0.20 -0.04 7.38 6.58 1shqB1 PHE 445 HZ -0.07 0.03 -0.09 -0.04 7.32 7.15 1shqB1 ALA 446 H -0.03 0.38 -0.14 -0.55 8.40 8.05 1shqB1 ALA 446 HA 0.14 0.08 0.15 -0.75 4.34 3.95 1shqB1 ALA 446 HB3 -0.24 0.03 -0.12 -0.04 1.41 1.04 1shqB1 HIS 447 H 0.19 0.03 -0.34 -0.55 8.41 7.75 1shqB1 HIS 447 HA 0.03 0.16 0.16 -0.75 4.63 4.23 1shqB1 HIS 447 HB2 0.17 0.02 0.07 -0.04 3.26 3.49 1shqB1 HIS 447 HB3 -0.09 0.01 0.00 -0.04 3.20 3.08 1shqB1 HIS 447 HD2 0.04 0.01 -0.07 -0.04 6.97 6.90 1shqB1 HIS 447 HE1 -0.83 0.14 -0.04 -0.04 7.75 6.98 1shqB1 LEU 448 H 0.02 0.54 -0.79 -0.55 8.37 7.59 1shqB1 LEU 448 HA -0.19 0.08 0.71 -0.75 4.35 4.20 1shqB1 LEU 448 HB2 -0.31 0.18 -0.03 -0.04 1.64 1.44 1shqB1 LEU 448 HB3 -0.49 -0.11 0.05 -0.04 1.64 1.05 1shqB1 LEU 448 HG 0.01 -0.01 -0.03 -0.04 1.64 1.58 1shqB1 LEU 448 HD13 -0.32 -0.00 -0.01 -0.04 0.93 0.55 1shqB1 LEU 448 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.50 1shqB1 PHE 449 H 0.26 0.56 -0.28 -0.55 8.34 8.33 1shqB1 PHE 449 HA 0.04 0.03 0.73 -0.75 4.62 4.66 1shqB1 PHE 449 HB2 0.14 0.20 0.07 -0.04 3.15 3.52 1shqB1 PHE 449 HB3 0.11 -0.07 -0.15 -0.04 3.06 2.90 1shqB1 PHE 449 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.16 1shqB1 PHE 449 HE2 0.00 -0.01 -0.17 -0.04 7.38 7.16 1shqB1 PHE 449 HZ -0.09 0.09 -0.08 -0.04 7.32 7.20 1shqB1 THR 450 H 0.42 -0.01 -0.07 -0.55 8.28 8.06 1shqB1 THR 450 HA 0.22 0.35 1.11 -0.75 4.39 5.32 1shqB1 THR 450 HB 0.09 -0.02 -0.02 -0.04 4.32 4.32 1shqB1 THR 450 HG23 0.25 0.03 -0.15 -0.04 1.22 1.30 1shqB1 GLY 451 H 0.16 -0.06 0.06 -0.55 8.43 8.05 1shqB1 GLY 451 HA2 -0.10 0.24 0.89 -0.51 4.01 4.53 1shqB1 GLY 451 HA3 -0.26 -0.04 0.44 -0.51 4.01 3.64 1shqB1 VAL 452 H -0.52 0.23 0.21 -0.55 8.24 7.60 1shqB1 VAL 452 HA -0.26 0.22 0.99 -0.75 4.13 4.32 1shqB1 VAL 452 HB -0.23 -0.00 0.12 -0.04 2.12 1.97 1shqB1 VAL 452 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.64 1shqB1 VAL 452 HG23 -0.12 -0.00 -0.09 -0.04 0.95 0.69 1shqB1 TYR 453 H -0.07 0.61 0.35 -0.55 8.29 8.63 1shqB1 TYR 453 HA -0.16 0.13 0.81 -0.75 4.56 4.58 1shqB1 TYR 453 HB2 -0.00 0.02 -0.03 -0.04 3.06 3.01 1shqB1 TYR 453 HB3 -0.27 0.01 0.08 -0.04 2.98 2.77 1shqB1 TYR 453 HD2 -0.40 0.04 -0.09 -0.04 7.15 6.65 1shqB1 TYR 453 HE2 -0.22 0.04 -0.09 -0.04 6.85 6.54 1shqB1 GLU 454 H 0.08 0.17 0.20 -0.55 8.60 8.51 1shqB1 GLU 454 HA 0.05 0.11 0.81 -0.75 4.29 4.51 1shqB1 GLU 454 HB2 0.10 0.00 0.12 -0.04 2.09 2.26 1shqB1 GLU 454 HB3 0.03 -0.02 0.06 -0.04 1.99 2.01 1shqB1 GLU 454 HG2 0.05 -0.00 0.11 -0.04 2.34 2.46 1shqB1 GLU 454 HG3 0.05 0.06 0.06 -0.04 2.34 2.47 1shqB1 GLU 455 H 0.04 0.54 0.25 -0.55 8.60 8.88 1shqB1 GLU 455 HA 0.17 0.06 0.11 -0.75 4.29 3.88 1shqB1 GLU 455 HB2 0.09 0.02 -0.11 -0.04 2.09 2.04 1shqB1 GLU 455 HB3 0.07 0.01 0.11 -0.04 1.99 2.14 1shqB1 GLU 455 HG2 0.26 -0.04 -0.20 -0.04 2.34 2.32 1shqB1 GLU 455 HG3 0.20 0.02 0.00 -0.04 2.34 2.51 1shqB1 ASN 456 H 0.10 0.04 -0.34 -0.55 8.53 7.79 1shqB1 ASN 456 HA 0.18 0.28 0.14 -0.75 4.76 4.61 1shqB1 ASN 456 HB2 0.15 0.06 -0.44 -0.04 2.88 2.61 1shqB1 ASN 456 HB3 0.07 -0.12 -0.20 -0.04 2.79 2.51 1shqB1 ASN 456 HD21 0.03 -0.06 -0.07 -0.04 7.03 6.89 1shqB1 ASN 456 HD22 0.14 0.59 -0.05 -0.04 7.74 8.39 1shqB1 TYR 457 H 0.28 0.38 -0.40 -0.55 8.29 7.99 1shqB1 TYR 457 HA 0.05 0.05 0.40 -0.75 4.56 4.32 1shqB1 TYR 457 HB2 0.05 -0.10 0.11 -0.04 3.06 3.09 1shqB1 TYR 457 HB3 0.09 0.16 0.06 -0.04 2.98 3.24 1shqB1 TYR 457 HD2 -0.14 -0.01 -0.11 -0.04 7.15 6.85 1shqB1 TYR 457 HE2 -0.82 0.05 -0.05 -0.04 6.85 5.99 1shqB1 ILE 458 H 0.29 0.29 -0.42 -0.55 8.25 7.87 1shqB1 ILE 458 HA 0.29 -0.00 0.07 -0.75 4.18 3.78 1shqB1 ILE 458 HB 0.33 0.13 0.13 -0.04 1.89 2.43 1shqB1 ILE 458 HG12 0.24 -0.02 -0.07 -0.04 1.49 1.60 1shqB1 ILE 458 HG13 0.36 -0.07 -0.04 -0.04 1.21 1.42 1shqB1 ILE 458 HG23 0.27 -0.00 -0.18 -0.04 0.93 0.98 1shqB1 ILE 458 HD13 0.16 0.01 -0.03 -0.04 0.88 0.98 1shqB1 PRO 459 HA 0.16 0.03 0.42 -0.51 4.44 4.55 1shqB1 PRO 459 HB2 0.02 0.05 -0.19 -0.04 2.28 2.12 1shqB1 PRO 459 HB3 0.11 0.08 -0.03 -0.04 2.02 2.14 1shqB1 PRO 459 HG2 0.05 0.08 -0.15 -0.04 2.03 1.97 1shqB1 PRO 459 HG3 0.09 -0.07 -0.45 -0.04 2.03 1.56 1shqB1 PRO 459 HD2 0.22 0.17 -0.33 -0.04 3.68 3.69 1shqB1 PRO 459 HD3 0.28 0.16 0.12 -0.04 3.65 4.17 1shqB1 HIS 460 H 0.11 0.33 -0.32 -0.55 8.41 7.98 1shqB1 HIS 460 HA -0.06 0.04 0.39 -0.75 4.63 4.25 1shqB1 HIS 460 HB2 -0.19 0.13 0.18 -0.04 3.26 3.34 1shqB1 HIS 460 HB3 -0.11 -0.05 0.04 -0.04 3.20 3.04 1shqB1 HIS 460 HD2 0.03 0.36 0.13 -0.04 6.97 7.45 1shqB1 HIS 460 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 1shqB1 ALA 461 H -0.36 0.54 -0.08 -0.55 8.40 7.95 1shqB1 ALA 461 HA -0.31 0.02 0.41 -0.75 4.34 3.71 1shqB1 ALA 461 HB3 -0.83 0.02 0.03 -0.04 1.41 0.59 1shqB1 LEU 462 H 0.08 0.57 -0.10 -0.55 8.37 8.38 1shqB1 LEU 462 HA 0.17 0.05 0.21 -0.75 4.35 4.03 1shqB1 LEU 462 HB2 0.19 -0.01 0.05 -0.04 1.64 1.84 1shqB1 LEU 462 HB3 0.23 -0.01 -0.05 -0.04 1.64 1.77 1shqB1 LEU 462 HG 0.28 0.15 -0.05 -0.04 1.64 1.98 1shqB1 LEU 462 HD13 0.29 -0.03 -0.13 -0.04 0.93 1.02 1shqB1 LEU 462 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.87 1shqB1 ALA 463 H 0.04 0.74 -0.21 -0.55 8.40 8.41 1shqB1 ALA 463 HA 0.05 -0.01 0.40 -0.75 4.34 4.03 1shqB1 ALA 463 HB3 -0.08 0.07 0.07 -0.04 1.41 1.42 1shqB1 TYR 464 H 0.05 0.56 -0.12 -0.55 8.29 8.23 1shqB1 TYR 464 HA -0.12 0.03 0.55 -0.75 4.56 4.26 1shqB1 TYR 464 HB2 -0.15 0.07 0.13 -0.04 3.06 3.07 1shqB1 TYR 464 HB3 -0.23 0.16 0.18 -0.04 2.98 3.05 1shqB1 TYR 464 HD2 -0.42 0.10 -0.46 -0.04 7.15 6.33 1shqB1 TYR 464 HE2 -0.68 0.01 -0.21 -0.04 6.85 5.93 1shqB1 ALA 465 H 0.03 0.46 -0.26 -0.55 8.40 8.09 1shqB1 ALA 465 HA -0.31 -0.01 0.31 -0.75 4.34 3.58 1shqB1 ALA 465 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 1shqB1 ALA 466 H 0.01 0.39 -0.22 -0.55 8.40 8.03 1shqB1 ALA 466 HA 0.02 0.18 0.85 -0.75 4.34 4.63 1shqB1 ALA 466 HB3 0.03 -0.03 0.00 -0.04 1.41 1.38 1shqB1 CYS 467 H -0.12 0.25 -0.26 -0.55 8.50 7.82 1shqB1 CYS 467 HA -0.16 -0.12 0.34 -0.75 4.58 3.90 1shqB1 CYS 467 HB2 -0.07 0.34 0.28 -0.04 2.97 3.47 1shqB1 CYS 467 HB3 -0.09 -0.08 0.21 -0.04 2.97 2.97 1shqB1 VAL 468 H -0.13 0.36 0.07 -0.55 8.24 7.99 1shqB1 VAL 468 HA -0.11 0.23 0.73 -0.75 4.13 4.23 1shqB1 VAL 468 HB 0.03 -0.08 -0.12 -0.04 2.12 1.91 1shqB1 VAL 468 HG13 -0.50 0.05 -0.34 -0.04 0.97 0.14 1shqB1 VAL 468 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.74 1shqB1 GLY 469 H -0.04 0.15 0.06 -0.55 8.43 8.06 1shqB1 GLY 469 HA2 -1.44 -0.00 0.31 -0.51 4.01 2.37 1shqB1 GLY 469 HA3 -0.89 0.05 0.53 -0.51 4.01 3.19 1shqB1 THR 470 H -0.86 0.08 0.08 -0.55 8.28 7.03 1shqB1 THR 470 HA -0.23 0.27 0.76 -0.75 4.39 4.44 1shqB1 THR 470 HB -0.13 0.00 0.16 -0.04 4.32 4.31 1shqB1 THR 470 HG23 -0.30 -0.00 -0.08 -0.04 1.22 0.79 1shqB1 GLY 471 H -0.26 0.13 -0.21 -0.55 8.43 7.55 1shqB1 GLY 471 HA2 -0.06 0.14 0.72 -0.51 4.01 4.30 1shqB1 GLY 471 HA3 -0.05 -0.00 0.30 -0.51 4.01 3.75 1shqB1 ARG 472 H 0.01 0.04 0.11 -0.55 8.46 8.07 1shqB1 ARG 472 HA 0.00 0.06 0.45 -0.75 4.34 4.09 1shqB1 ARG 472 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 1shqB1 ARG 472 HB3 0.09 -0.01 0.07 -0.04 1.80 1.91 1shqB1 ARG 472 HG2 0.29 0.05 -0.17 -0.04 1.67 1.80 1shqB1 ARG 472 HG3 0.08 0.01 0.05 -0.04 1.67 1.77 1shqB1 ARG 472 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 1shqB1 ARG 472 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1shqB1 THR 473 H -0.06 0.15 0.18 -0.55 8.28 8.01 1shqB1 THR 473 HA -0.42 0.18 0.92 -0.75 4.39 4.31 1shqB1 THR 473 HB -0.14 0.00 -0.00 -0.04 4.32 4.14 1shqB1 THR 473 HG23 -0.19 -0.10 -0.08 -0.04 1.22 0.81 1shqB1 PHE 474 H -0.81 0.63 0.29 -0.55 8.34 7.89 1shqB1 PHE 474 HA -0.61 0.03 0.38 -0.75 4.62 3.66 1shqB1 PHE 474 HB2 -0.80 0.02 0.06 -0.04 3.15 2.39 1shqB1 PHE 474 HB3 -0.36 0.04 0.09 -0.04 3.06 2.79 1shqB1 PHE 474 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.22 1shqB1 PHE 474 HE2 0.15 -0.07 -0.01 -0.04 7.38 7.41 1shqB1 PHE 474 HZ 0.10 0.04 0.05 -0.04 7.32 7.47 1shqB1 CYS 475 H -0.20 0.08 -0.14 -0.55 8.50 7.69 1shqB1 CYS 475 HA -0.37 0.11 0.62 -0.75 4.58 4.18 1shqB1 CYS 475 HB2 -0.13 0.00 0.01 -0.04 2.97 2.81 1shqB1 CYS 475 HB3 -0.12 -0.01 0.06 -0.04 2.97 2.86 1shqB1 ASP 476 H -0.20 0.09 -0.54 -0.55 8.40 7.20 1shqB1 ASP 476 HA -0.10 0.05 0.04 -0.75 4.63 3.87 1shqB1 ASP 476 HB2 -0.12 0.12 0.17 -0.04 2.71 2.83 1shqB1 ASP 476 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.64