============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TRP 3 1.040 31.053 46.537 15.542 -99.200 -91.000 TRP6 3 1.020 30.286 48.708 15.010 -99.200 -91.000 TRP 9 1.040 24.852 32.393 26.060 -99.200 -91.000 TRP6 9 1.020 25.801 30.449 26.998 -99.200 -91.000 PHE 26 1.000 19.239 41.219 52.045 -99.200 -91.000 PHE 29 1.000 27.652 39.629 56.762 -99.200 -91.000 TYR 32 0.840 12.751 40.827 59.050 -99.200 -91.000 PHE 34 1.000 12.206 37.897 64.961 -99.200 -91.000 PHE 38 1.000 4.447 49.099 59.147 -99.200 -91.000 TYR 39 0.840 1.291 50.705 63.290 -99.200 -91.000 TYR 40 0.840 4.007 57.666 65.550 -99.200 -91.000 TYR 42 0.840 4.794 50.862 54.908 -99.200 -91.000 PHE 45 1.000 9.601 51.843 51.935 -99.200 -91.000 HIS 49 0.900 9.584 51.144 47.391 -99.200 -91.000 PHE 53 1.000 11.544 50.828 42.843 -99.200 -91.000 PHE 56 1.000 15.032 60.385 40.716 -99.200 -91.000 PHE 58 1.000 5.546 55.758 34.306 -99.200 -91.000 PHE 62 1.000 13.820 63.129 27.993 -99.200 -91.000 TYR 66 0.840 16.836 53.941 26.167 -99.200 -91.000 PHE 68 1.000 8.201 49.187 25.575 -99.200 -91.000 PHE 73 1.000 17.242 48.826 30.065 -99.200 -91.000 PHE 75 1.000 9.891 47.036 38.223 -99.200 -91.000 PHE 80 1.000 22.706 45.013 42.567 -99.200 -91.000 TRP 84 1.040 25.912 46.639 46.591 -99.200 -91.000 TRP6 84 1.020 27.124 45.175 47.993 -99.200 -91.000 TRP 91 1.040 28.049 44.382 55.563 -99.200 -91.000 TRP6 91 1.020 28.459 44.087 53.261 -99.200 -91.000 PHE 92 1.000 30.339 52.068 55.967 -99.200 -91.000 HIS 93 0.900 24.604 52.551 60.311 -99.200 -91.000 PHE 94 1.000 28.644 43.712 60.273 -99.200 -91.000 TYR 99 0.840 24.057 38.150 63.905 -99.200 -91.000 PHE 112 1.000 15.932 59.666 51.818 -99.200 -91.000 PHE 121 1.000 18.777 54.808 33.585 -99.200 -91.000 PHE 138 1.000 29.453 45.304 43.484 -99.200 -91.000 PHE 139 1.000 32.511 48.399 40.760 -99.200 -91.000 PHE 144 1.000 23.901 57.433 49.314 -99.200 -91.000 PHE 149 1.000 31.623 55.414 58.872 -99.200 -91.000 HIS 167 0.900 18.846 65.402 44.985 -99.200 -91.000 PHE 169 1.000 28.138 59.474 45.330 -99.200 -91.000 TYR 172 0.840 28.486 68.077 39.783 -99.200 -91.000 PHE 173 1.000 29.360 56.959 40.060 -99.200 -91.000 TYR 182 0.840 32.774 63.001 23.200 -99.200 -91.000 TYR 197 0.840 0.357 66.490 22.768 -99.200 -91.000 PHE 202 1.000 2.712 57.163 28.697 -99.200 -91.000 PHE 209 1.000 2.121 60.098 41.477 -99.200 -91.000 TRP 211 1.040 6.667 70.686 42.261 -99.200 -91.000 TRP6 211 1.020 4.709 71.420 43.343 -99.200 -91.000 TYR 213 0.840 3.595 61.007 46.959 -99.200 -91.000 TRP 214 1.040 12.465 66.880 46.644 -99.200 -91.000 TRP6 214 1.020 13.144 66.407 44.423 -99.200 -91.000 PHE 217 1.000 14.528 62.413 48.182 -99.200 -91.000 TYR 223 0.840 18.490 62.586 62.926 -99.200 -91.000 HIS 224 0.900 15.333 67.124 67.792 -99.200 -91.000 HIS 229 0.900 4.829 71.622 61.280 -99.200 -91.000 TYR 236 0.840 2.840 73.492 50.274 -99.200 -91.000 HIS 254 0.900 10.054 79.548 22.040 -99.200 -91.000 HIS 263 0.900 13.458 75.135 29.434 -99.200 -91.000 TYR 286 0.840 13.012 85.794 54.534 -99.200 -91.000 PHE 293 1.000 12.673 85.083 42.279 -99.200 -91.000 PHE 303 1.000 17.200 71.057 32.174 -99.200 -91.000 TYR 305 0.840 21.445 81.015 27.297 -99.200 -91.000 PHE 309 1.000 31.066 76.398 27.743 -99.200 -91.000 HIS 315 0.900 35.079 67.163 23.927 -99.200 -91.000 HIS 326 0.900 18.595 65.186 40.106 -99.200 -91.000 TRP 345 1.040 35.141 77.985 67.462 -99.200 -91.000 TRP6 345 1.020 34.973 75.689 68.003 -99.200 -91.000 PHE 353 1.000 34.859 69.701 60.774 -99.200 -91.000 TYR 356 0.840 36.638 71.499 56.546 -99.200 -91.000 PHE 380 1.000 35.816 43.092 28.137 -99.200 -91.000 TRP 381 1.040 30.936 46.379 30.552 -99.200 -91.000 TRP6 381 1.020 31.496 44.447 31.777 -99.200 -91.000 PHE 390 1.000 20.074 59.210 23.096 -99.200 -91.000 TYR 395 0.840 20.341 47.257 25.305 -99.200 -91.000 TRP 396 1.040 13.304 47.167 26.566 -99.200 -91.000 TRP6 396 1.020 12.098 46.392 28.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd6A1 SER 1 HA 0.04 -0.05 0.26 -0.75 4.49 3.99 3hd6A1 SER 1 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 3hd6A1 SER 1 HB3 0.08 0.00 0.07 -0.04 3.93 4.03 3hd6A1 ALA 2 H -0.01 0.09 0.14 -0.55 8.40 8.06 3hd6A1 ALA 2 HA -0.14 0.30 0.47 -0.75 4.34 4.22 3hd6A1 ALA 2 HB3 -0.30 -0.00 0.13 -0.04 1.41 1.20 3hd6A1 TRP 3 H 0.17 -0.01 -0.26 -0.55 7.97 7.32 3hd6A1 TRP 3 HA -0.01 0.18 0.65 -0.75 4.62 4.69 3hd6A1 TRP 3 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.15 3hd6A1 TRP 3 HB3 -0.01 -0.02 0.10 -0.04 3.23 3.27 3hd6A1 TRP 3 HD1 -0.02 -0.03 0.01 -0.04 7.22 7.15 3hd6A1 TRP 3 HE1 -0.02 0.01 -0.00 -0.04 10.20 10.15 3hd6A1 TRP 3 HE3 -0.01 0.01 0.04 -0.04 7.59 7.59 3hd6A1 TRP 3 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.39 3hd6A1 TRP 3 HZ3 -0.01 -0.08 0.03 -0.04 7.13 7.02 3hd6A1 TRP 3 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 3hd6A1 ASN 4 H 0.10 0.52 -0.40 -0.55 8.53 8.20 3hd6A1 ASN 4 HA 0.11 -0.03 0.57 -0.75 4.76 4.65 3hd6A1 ASN 4 HB2 0.07 -0.06 0.11 -0.04 2.88 2.96 3hd6A1 ASN 4 HB3 0.05 0.22 0.23 -0.04 2.79 3.26 3hd6A1 ASN 4 HD21 0.03 -0.07 0.05 -0.04 7.03 7.00 3hd6A1 ASN 4 HD22 0.02 0.09 0.06 -0.04 7.74 7.87 3hd6A1 THR 5 H 0.09 0.17 0.20 -0.55 8.28 8.19 3hd6A1 THR 5 HA 0.13 0.24 0.82 -0.75 4.39 4.83 3hd6A1 THR 5 HB -0.00 0.03 0.17 -0.04 4.32 4.48 3hd6A1 THR 5 HG23 0.05 0.06 -0.23 -0.04 1.22 1.06 3hd6A1 ASN 6 H 0.08 0.06 -0.18 -0.55 8.53 7.94 3hd6A1 ASN 6 HA 0.09 0.11 0.66 -0.75 4.76 4.86 3hd6A1 ASN 6 HB2 0.07 0.04 0.12 -0.04 2.88 3.07 3hd6A1 ASN 6 HB3 0.08 0.03 0.17 -0.04 2.79 3.03 3hd6A1 ASN 6 HD21 0.09 -0.00 0.01 -0.04 7.03 7.09 3hd6A1 ASN 6 HD22 0.07 0.04 0.03 -0.04 7.74 7.84 3hd6A1 LEU 7 H 0.11 0.27 0.22 -0.55 8.37 8.42 3hd6A1 LEU 7 HA 0.11 0.16 0.51 -0.75 4.35 4.38 3hd6A1 LEU 7 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 3hd6A1 LEU 7 HB3 0.02 -0.20 0.21 -0.04 1.64 1.64 3hd6A1 LEU 7 HG 0.23 0.33 0.08 -0.04 1.64 2.24 3hd6A1 LEU 7 HD13 -0.10 -0.02 0.08 -0.04 0.93 0.86 3hd6A1 LEU 7 HD23 0.14 0.01 -0.20 -0.04 0.89 0.81 3hd6A1 ARG 8 H 0.13 0.16 -0.32 -0.55 8.46 7.87 3hd6A1 ARG 8 HA 0.01 0.09 0.23 -0.75 4.34 3.91 3hd6A1 ARG 8 HB2 0.08 -0.00 0.07 -0.04 1.90 2.01 3hd6A1 ARG 8 HB3 0.21 0.02 0.02 -0.04 1.80 2.00 3hd6A1 ARG 8 HG2 -0.12 0.03 -0.03 -0.04 1.67 1.51 3hd6A1 ARG 8 HG3 -0.03 0.00 0.06 -0.04 1.67 1.66 3hd6A1 ARG 8 HD2 0.05 -0.00 -0.00 -0.04 3.22 3.23 3hd6A1 ARG 8 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 3hd6A1 TRP 9 H 0.38 0.07 -0.19 -0.55 7.97 7.68 3hd6A1 TRP 9 HA -0.02 0.19 0.90 -0.75 4.62 4.94 3hd6A1 TRP 9 HB2 -0.01 0.01 0.10 -0.04 3.23 3.29 3hd6A1 TRP 9 HB3 -0.01 0.03 -0.00 -0.04 3.23 3.19 3hd6A1 TRP 9 HD1 -0.00 -0.09 -0.09 -0.04 7.22 7.00 3hd6A1 TRP 9 HE1 -0.00 0.00 -0.04 -0.04 10.20 10.12 3hd6A1 TRP 9 HE3 -0.02 -0.00 0.00 -0.04 7.59 7.53 3hd6A1 TRP 9 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 3hd6A1 TRP 9 HZ3 -0.02 0.00 -0.00 -0.04 7.13 7.07 3hd6A1 TRP 9 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.13 3hd6A1 ARG 10 H 0.19 0.05 -0.05 -0.55 8.46 8.10 3hd6A1 ARG 10 HA 0.12 0.06 0.23 -0.75 4.34 4.00 3hd6A1 ARG 10 HB2 0.11 0.00 0.11 -0.04 1.90 2.09 3hd6A1 ARG 10 HB3 0.13 0.03 0.00 -0.04 1.80 1.92 3hd6A1 ARG 10 HG2 0.10 0.00 0.01 -0.04 1.67 1.75 3hd6A1 ARG 10 HG3 0.12 -0.12 0.05 -0.04 1.67 1.68 3hd6A1 ARG 10 HD2 0.13 0.11 0.05 -0.04 3.22 3.46 3hd6A1 ARG 10 HD3 0.04 0.03 0.05 -0.04 3.22 3.29 3hd6A1 LEU 11 H 0.03 0.47 0.08 -0.55 8.37 8.39 3hd6A1 LEU 11 HA -0.08 0.01 0.52 -0.75 4.35 4.05 3hd6A1 LEU 11 HB2 -0.09 -0.04 0.13 -0.04 1.64 1.60 3hd6A1 LEU 11 HB3 -0.06 0.17 0.11 -0.04 1.64 1.82 3hd6A1 LEU 11 HG -0.14 0.00 -0.21 -0.04 1.64 1.25 3hd6A1 LEU 11 HD13 -0.21 -0.04 -0.02 -0.04 0.93 0.63 3hd6A1 LEU 11 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.65 3hd6A1 PRO 12 HA -0.09 0.02 0.51 -0.51 4.44 4.37 3hd6A1 PRO 12 HB2 -0.11 0.10 0.04 -0.04 2.28 2.27 3hd6A1 PRO 12 HB3 -0.11 -0.01 0.07 -0.04 2.02 1.93 3hd6A1 PRO 12 HG2 -0.11 0.35 0.10 -0.04 2.03 2.32 3hd6A1 PRO 12 HG3 -0.09 -0.04 0.03 -0.04 2.03 1.89 3hd6A1 PRO 12 HD2 -0.01 0.05 -0.55 -0.04 3.68 3.12 3hd6A1 PRO 12 HD3 -0.05 0.10 0.03 -0.04 3.65 3.69 3hd6A1 LEU 13 H -0.02 0.54 -0.21 -0.55 8.37 8.14 3hd6A1 LEU 13 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 3hd6A1 LEU 13 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 3hd6A1 LEU 13 HB3 0.04 0.11 0.16 -0.04 1.64 1.91 3hd6A1 LEU 13 HG -0.01 0.00 -0.29 -0.04 1.64 1.30 3hd6A1 LEU 13 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 3hd6A1 LEU 13 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 3hd6A1 THR 14 H -0.06 0.62 -0.07 -0.55 8.28 8.23 3hd6A1 THR 14 HA -0.14 0.01 0.43 -0.75 4.39 3.93 3hd6A1 THR 14 HB -0.15 0.05 0.18 -0.04 4.32 4.36 3hd6A1 THR 14 HG23 -0.27 -0.02 -0.04 -0.04 1.22 0.85 3hd6A1 CYS 15 H -0.13 0.61 -0.10 -0.55 8.50 8.32 3hd6A1 CYS 15 HA -0.21 0.01 0.38 -0.75 4.58 4.00 3hd6A1 CYS 15 HB2 -0.12 0.08 0.17 -0.04 2.97 3.06 3hd6A1 CYS 15 HB3 -0.12 -0.05 -0.00 -0.04 2.97 2.76 3hd6A1 LEU 16 H -0.10 0.69 -0.05 -0.55 8.37 8.37 3hd6A1 LEU 16 HA -0.08 0.01 0.44 -0.75 4.35 3.96 3hd6A1 LEU 16 HB2 -0.07 0.10 0.14 -0.04 1.64 1.77 3hd6A1 LEU 16 HB3 -0.06 -0.06 0.03 -0.04 1.64 1.51 3hd6A1 LEU 16 HG -0.08 0.10 0.11 -0.04 1.64 1.72 3hd6A1 LEU 16 HD13 -0.08 -0.02 -0.04 -0.04 0.93 0.75 3hd6A1 LEU 16 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 3hd6A1 LEU 17 H -0.10 0.67 -0.04 -0.55 8.37 8.35 3hd6A1 LEU 17 HA -0.08 -0.00 0.48 -0.75 4.35 4.00 3hd6A1 LEU 17 HB2 -0.08 0.02 0.14 -0.04 1.64 1.67 3hd6A1 LEU 17 HB3 -0.14 0.10 0.17 -0.04 1.64 1.72 3hd6A1 LEU 17 HG -0.16 -0.01 -0.21 -0.04 1.64 1.22 3hd6A1 LEU 17 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.83 3hd6A1 LEU 17 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.71 3hd6A1 LEU 18 H -0.21 0.57 -0.13 -0.55 8.37 8.06 3hd6A1 LEU 18 HA -0.22 0.01 0.38 -0.75 4.35 3.76 3hd6A1 LEU 18 HB2 -0.38 0.13 0.19 -0.04 1.64 1.54 3hd6A1 LEU 18 HB3 -0.50 -0.06 0.03 -0.04 1.64 1.06 3hd6A1 LEU 18 HG -0.43 0.11 0.11 -0.04 1.64 1.39 3hd6A1 LEU 18 HD13 -1.04 -0.02 -0.05 -0.04 0.93 -0.22 3hd6A1 LEU 18 HD23 -0.58 -0.02 0.00 -0.04 0.89 0.25 3hd6A1 GLN 19 H -0.10 0.52 -0.19 -0.55 8.47 8.16 3hd6A1 GLN 19 HA 0.01 0.00 0.39 -0.75 4.36 4.01 3hd6A1 GLN 19 HB2 -0.05 0.08 0.14 -0.04 2.15 2.28 3hd6A1 GLN 19 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 3hd6A1 GLN 19 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.30 3hd6A1 GLN 19 HG3 -0.04 -0.03 -0.08 -0.04 2.39 2.20 3hd6A1 GLN 19 HE21 -0.10 0.02 0.01 -0.04 6.97 6.86 3hd6A1 GLN 19 HE22 -0.07 -0.05 0.06 -0.04 7.69 7.59 3hd6A1 VAL 20 H -0.05 0.65 -0.07 -0.55 8.24 8.22 3hd6A1 VAL 20 HA -0.01 0.00 0.56 -0.75 4.13 3.93 3hd6A1 VAL 20 HB -0.03 0.12 0.20 -0.04 2.12 2.37 3hd6A1 VAL 20 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 3hd6A1 VAL 20 HG23 -0.03 0.03 0.07 -0.04 0.95 0.97 3hd6A1 ILE 21 H -0.02 0.59 -0.14 -0.55 8.25 8.13 3hd6A1 ILE 21 HA 0.06 -0.01 0.48 -0.75 4.18 3.95 3hd6A1 ILE 21 HB -0.04 0.18 0.19 -0.04 1.89 2.19 3hd6A1 ILE 21 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.41 3hd6A1 ILE 21 HG13 -0.04 0.07 0.09 -0.04 1.21 1.29 3hd6A1 ILE 21 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.82 3hd6A1 ILE 21 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.59 3hd6A1 MET 22 H 0.07 0.56 -0.06 -0.55 8.47 8.50 3hd6A1 MET 22 HA 0.28 -0.00 0.43 -0.75 4.52 4.48 3hd6A1 MET 22 HB2 0.01 0.15 0.16 -0.04 2.15 2.43 3hd6A1 MET 22 HB3 -0.04 -0.06 -0.00 -0.04 2.03 1.89 3hd6A1 MET 22 HG2 0.19 0.29 0.05 -0.04 2.63 3.12 3hd6A1 MET 22 HG3 0.17 -0.04 0.00 -0.04 2.56 2.66 3hd6A1 MET 22 HE3 0.14 0.02 -0.07 -0.04 2.10 2.15 3hd6A1 VAL 23 H 0.03 0.53 -0.20 -0.55 8.24 8.06 3hd6A1 VAL 23 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 3hd6A1 VAL 23 HB 0.02 0.13 0.24 -0.04 2.12 2.47 3hd6A1 VAL 23 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.83 3hd6A1 VAL 23 HG23 -0.03 0.04 0.06 -0.04 0.95 0.98 3hd6A1 ILE 24 H 0.09 0.60 -0.03 -0.55 8.25 8.35 3hd6A1 ILE 24 HA 0.08 -0.00 0.40 -0.75 4.18 3.90 3hd6A1 ILE 24 HB 0.11 0.10 0.20 -0.04 1.89 2.25 3hd6A1 ILE 24 HG12 0.04 -0.05 0.05 -0.04 1.49 1.49 3hd6A1 ILE 24 HG13 0.05 0.10 0.11 -0.04 1.21 1.43 3hd6A1 ILE 24 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 3hd6A1 ILE 24 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3hd6A1 LEU 25 H 0.25 0.63 -0.09 -0.55 8.37 8.62 3hd6A1 LEU 25 HA 0.38 0.02 0.44 -0.75 4.35 4.43 3hd6A1 LEU 25 HB2 0.43 0.08 0.13 -0.04 1.64 2.24 3hd6A1 LEU 25 HB3 0.57 -0.05 0.04 -0.04 1.64 2.15 3hd6A1 LEU 25 HG 0.32 0.12 0.08 -0.04 1.64 2.12 3hd6A1 LEU 25 HD13 0.59 -0.02 -0.05 -0.04 0.93 1.40 3hd6A1 LEU 25 HD23 0.54 -0.01 -0.02 -0.04 0.89 1.36 3hd6A1 PHE 26 H 0.48 0.66 -0.10 -0.55 8.34 8.83 3hd6A1 PHE 26 HA 0.12 -0.03 0.62 -0.75 4.62 4.57 3hd6A1 PHE 26 HB2 0.06 0.16 0.20 -0.04 3.15 3.53 3hd6A1 PHE 26 HB3 0.03 -0.03 0.01 -0.04 3.06 3.03 3hd6A1 PHE 26 HD2 0.04 0.08 0.03 -0.04 7.28 7.38 3hd6A1 PHE 26 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 3hd6A1 PHE 26 HZ -0.03 -0.02 0.05 -0.04 7.32 7.28 3hd6A1 GLY 27 H 0.19 0.56 -0.09 -0.55 8.43 8.55 3hd6A1 GLY 27 HA2 0.09 -0.01 0.40 -0.51 4.01 3.98 3hd6A1 GLY 27 HA3 0.07 0.00 0.33 -0.51 4.01 3.91 3hd6A1 VAL 28 H 0.05 0.36 -0.17 -0.55 8.24 7.93 3hd6A1 VAL 28 HA -0.13 0.02 0.51 -0.75 4.13 3.79 3hd6A1 VAL 28 HB -0.46 0.04 0.15 -0.04 2.12 1.80 3hd6A1 VAL 28 HG13 -0.87 -0.01 -0.05 -0.04 0.97 0.00 3hd6A1 VAL 28 HG23 -0.09 0.04 0.04 -0.04 0.95 0.91 3hd6A1 PHE 29 H 0.15 0.32 -0.08 -0.55 8.34 8.19 3hd6A1 PHE 29 HA 0.14 0.31 0.70 -0.75 4.62 5.01 3hd6A1 PHE 29 HB2 0.14 0.14 0.12 -0.04 3.15 3.50 3hd6A1 PHE 29 HB3 0.28 -0.15 -0.04 -0.04 3.06 3.11 3hd6A1 PHE 29 HD2 0.27 0.18 0.03 -0.04 7.28 7.72 3hd6A1 PHE 29 HE2 0.14 -0.03 0.01 -0.04 7.38 7.46 3hd6A1 PHE 29 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.25 3hd6A1 VAL 30 H 0.08 0.56 0.22 -0.55 8.24 8.56 3hd6A1 VAL 30 HA -0.02 0.18 0.68 -0.75 4.13 4.21 3hd6A1 VAL 30 HB -0.21 0.04 0.22 -0.04 2.12 2.13 3hd6A1 VAL 30 HG13 -0.26 -0.02 -0.08 -0.04 0.97 0.57 3hd6A1 VAL 30 HG23 -0.75 -0.01 -0.02 -0.04 0.95 0.12 3hd6A1 ARG 31 H -0.08 0.63 0.46 -0.55 8.46 8.92 3hd6A1 ARG 31 HA -0.17 0.15 0.87 -0.75 4.34 4.45 3hd6A1 ARG 31 HB2 -0.07 -0.07 -0.11 -0.04 1.90 1.60 3hd6A1 ARG 31 HB3 -0.08 -0.01 0.07 -0.04 1.80 1.73 3hd6A1 ARG 31 HG2 0.06 0.07 -0.64 -0.04 1.67 1.11 3hd6A1 ARG 31 HG3 -0.37 -0.04 -0.14 -0.04 1.67 1.07 3hd6A1 ARG 31 HD2 -0.07 -0.11 -0.01 -0.04 3.22 2.99 3hd6A1 ARG 31 HD3 -0.03 0.17 0.01 -0.04 3.22 3.33 3hd6A1 TYR 32 H -0.07 0.20 0.19 -0.55 8.29 8.06 3hd6A1 TYR 32 HA -0.19 0.17 0.99 -0.75 4.56 4.78 3hd6A1 TYR 32 HB2 -0.51 -0.00 0.06 -0.04 3.06 2.57 3hd6A1 TYR 32 HB3 -0.54 0.07 0.09 -0.04 2.98 2.56 3hd6A1 TYR 32 HD2 0.00 0.11 0.08 -0.04 7.15 7.29 3hd6A1 TYR 32 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3hd6A1 ASP 33 H -0.15 0.12 0.14 -0.55 8.40 7.95 3hd6A1 ASP 33 HA -0.17 0.11 0.61 -0.75 4.63 4.43 3hd6A1 ASP 33 HB2 -0.13 -0.04 0.13 -0.04 2.71 2.64 3hd6A1 ASP 33 HB3 -0.10 -0.02 -0.03 -0.04 2.70 2.51 3hd6A1 PHE 34 H 0.00 0.19 0.08 -0.55 8.34 8.06 3hd6A1 PHE 34 HA -0.01 0.18 0.49 -0.75 4.62 4.52 3hd6A1 PHE 34 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 3hd6A1 PHE 34 HB3 -0.01 0.00 0.06 -0.04 3.06 3.08 3hd6A1 PHE 34 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 3hd6A1 PHE 34 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 3hd6A1 PHE 34 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.40 3hd6A1 GLU 53 HA 0.13 -0.04 0.16 -0.75 4.29 3.79 3hd6A1 GLU 53 HB2 0.30 0.04 0.05 -0.04 2.09 2.43 3hd6A1 GLU 53 HB3 0.25 -0.19 0.16 -0.04 1.99 2.16 3hd6A1 GLU 53 HG2 0.08 -0.03 0.08 -0.04 2.34 2.43 3hd6A1 GLU 53 HG3 0.08 0.03 0.06 -0.04 2.34 2.48 3hd6A1 ASN 54 H 0.30 0.05 0.13 -0.55 8.53 8.47 3hd6A1 ASN 54 HA 0.13 0.09 0.42 -0.75 4.76 4.65 3hd6A1 ASN 54 HB2 0.28 0.10 0.22 -0.04 2.88 3.44 3hd6A1 ASN 54 HB3 0.16 -0.29 0.08 -0.04 2.79 2.69 3hd6A1 ASN 54 HD21 -0.00 0.06 0.15 -0.04 7.03 7.20 3hd6A1 ASN 54 HD22 0.07 0.05 0.17 -0.04 7.74 8.00 3hd6A1 GLU 55 H 0.10 0.15 0.23 -0.55 8.60 8.53 3hd6A1 GLU 55 HA 0.15 0.24 0.65 -0.75 4.29 4.58 3hd6A1 GLU 55 HB2 0.05 0.08 0.13 -0.04 2.09 2.31 3hd6A1 GLU 55 HB3 0.05 0.11 0.16 -0.04 1.99 2.27 3hd6A1 GLU 55 HG2 0.03 0.02 0.11 -0.04 2.34 2.47 3hd6A1 GLU 55 HG3 0.05 -0.06 -0.18 -0.04 2.34 2.10 3hd6A1 PHE 56 H 0.14 0.07 -0.03 -0.55 8.34 7.96 3hd6A1 PHE 56 HA -0.07 0.02 0.47 -0.75 4.62 4.29 3hd6A1 PHE 56 HB2 -0.23 0.01 0.16 -0.04 3.15 3.05 3hd6A1 PHE 56 HB3 -0.43 -0.04 0.13 -0.04 3.06 2.68 3hd6A1 PHE 56 HD2 -0.75 -0.03 -0.04 -0.04 7.28 6.41 3hd6A1 PHE 56 HE2 -0.56 0.04 -0.03 -0.04 7.38 6.79 3hd6A1 PHE 56 HZ -0.84 0.04 -0.03 -0.04 7.32 6.46 3hd6A1 TYR 57 H 0.11 0.08 -0.22 -0.55 8.29 7.70 3hd6A1 TYR 57 HA -0.06 0.05 0.25 -0.75 4.56 4.04 3hd6A1 TYR 57 HB2 -0.01 0.11 0.06 -0.04 3.06 3.18 3hd6A1 TYR 57 HB3 -0.22 0.07 -0.02 -0.04 2.98 2.78 3hd6A1 TYR 57 HD2 0.08 -0.02 0.06 -0.04 7.15 7.23 3hd6A1 TYR 57 HE2 0.06 0.01 0.02 -0.04 6.85 6.91 3hd6A1 TYR 58 H 0.28 0.24 -0.28 -0.55 8.29 7.98 3hd6A1 TYR 58 HA 0.06 0.11 0.53 -0.75 4.56 4.51 3hd6A1 TYR 58 HB2 0.06 0.04 0.10 -0.04 3.06 3.22 3hd6A1 TYR 58 HB3 0.04 0.01 0.07 -0.04 2.98 3.06 3hd6A1 TYR 58 HD2 0.08 0.13 -0.01 -0.04 7.15 7.31 3hd6A1 TYR 58 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 3hd6A1 ARG 59 H 0.05 0.34 -0.16 -0.55 8.46 8.14 3hd6A1 ARG 59 HA 0.03 0.23 1.00 -0.75 4.34 4.85 3hd6A1 ARG 59 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 3hd6A1 ARG 59 HB3 0.00 -0.06 0.02 -0.04 1.80 1.73 3hd6A1 ARG 59 HG2 0.06 0.14 -0.19 -0.04 1.67 1.63 3hd6A1 ARG 59 HG3 0.09 0.00 -0.00 -0.04 1.67 1.71 3hd6A1 ARG 59 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 3hd6A1 ARG 59 HD3 0.01 -0.19 -0.01 -0.04 3.22 3.00 3hd6A1 TYR 60 H -0.12 0.76 0.21 -0.55 8.29 8.60 3hd6A1 TYR 60 HA -0.15 -0.06 0.41 -0.75 4.56 4.01 3hd6A1 TYR 60 HB2 -1.14 -0.08 0.19 -0.04 3.06 2.00 3hd6A1 TYR 60 HB3 -0.73 0.12 0.10 -0.04 2.98 2.43 3hd6A1 TYR 60 HD2 -0.26 0.00 -0.04 -0.04 7.15 6.81 3hd6A1 TYR 60 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 3hd6A1 PRO 61 HA -0.18 0.02 0.40 -0.51 4.44 4.17 3hd6A1 PRO 61 HB2 -0.05 0.07 -0.05 -0.04 2.28 2.21 3hd6A1 PRO 61 HB3 -0.05 0.01 0.04 -0.04 2.02 1.97 3hd6A1 PRO 61 HG2 -0.02 0.14 0.02 -0.04 2.03 2.14 3hd6A1 PRO 61 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 3hd6A1 PRO 61 HD2 -0.03 0.12 -0.47 -0.04 3.68 3.26 3hd6A1 PRO 61 HD3 -0.05 0.12 0.04 -0.04 3.65 3.72 3hd6A1 SER 62 H -0.07 0.31 -0.27 -0.55 8.46 7.88 3hd6A1 SER 62 HA -0.10 0.02 0.51 -0.75 4.49 4.16 3hd6A1 SER 62 HB2 -0.04 0.15 0.16 -0.04 3.95 4.18 3hd6A1 SER 62 HB3 -0.04 -0.03 0.05 -0.04 3.93 3.86 3hd6A1 PHE 63 H -0.04 0.51 -0.06 -0.55 8.34 8.19 3hd6A1 PHE 63 HA -0.24 0.01 0.44 -0.75 4.62 4.08 3hd6A1 PHE 63 HB2 -0.20 -0.03 0.06 -0.04 3.15 2.94 3hd6A1 PHE 63 HB3 -0.37 0.15 0.21 -0.04 3.06 3.01 3hd6A1 PHE 63 HD2 -0.50 0.03 -0.12 -0.04 7.28 6.64 3hd6A1 PHE 63 HE2 -0.26 0.04 -0.10 -0.04 7.38 7.02 3hd6A1 PHE 63 HZ -0.93 0.02 -0.07 -0.04 7.32 6.31 3hd6A1 GLN 64 H -0.44 0.59 -0.13 -0.55 8.47 7.95 3hd6A1 GLN 64 HA -0.75 -0.02 0.32 -0.75 4.36 3.16 3hd6A1 GLN 64 HB2 -0.34 0.16 0.13 -0.04 2.15 2.07 3hd6A1 GLN 64 HB3 -0.25 -0.04 -0.02 -0.04 2.02 1.68 3hd6A1 GLN 64 HG2 -0.43 -0.05 0.01 -0.04 2.40 1.89 3hd6A1 GLN 64 HG3 -0.98 0.14 0.02 -0.04 2.39 1.53 3hd6A1 GLN 64 HE21 0.13 -0.00 -0.03 -0.04 6.97 7.02 3hd6A1 GLN 64 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.63 3hd6A1 ASP 65 H -0.30 0.45 -0.21 -0.55 8.40 7.79 3hd6A1 ASP 65 HA -0.39 0.01 0.45 -0.75 4.63 3.95 3hd6A1 ASP 65 HB2 -0.19 0.11 0.14 -0.04 2.71 2.73 3hd6A1 ASP 65 HB3 -0.32 -0.02 0.09 -0.04 2.70 2.41 3hd6A1 VAL 66 H -0.22 0.54 -0.14 -0.55 8.24 7.88 3hd6A1 VAL 66 HA 0.07 0.02 0.44 -0.75 4.13 3.90 3hd6A1 VAL 66 HB -0.33 0.10 0.14 -0.04 2.12 1.99 3hd6A1 VAL 66 HG13 -0.35 -0.01 -0.14 -0.04 0.97 0.43 3hd6A1 VAL 66 HG23 -0.34 0.05 0.01 -0.04 0.95 0.62 3hd6A1 HIS 67 H -0.35 0.67 -0.10 -0.55 8.41 8.08 3hd6A1 HIS 67 HA -0.03 -0.01 0.40 -0.75 4.63 4.23 3hd6A1 HIS 67 HB2 -1.19 0.15 0.07 -0.04 3.26 2.26 3hd6A1 HIS 67 HB3 -0.42 0.10 0.10 -0.04 3.20 2.93 3hd6A1 HIS 67 HD2 -0.14 -0.00 -0.06 -0.04 6.97 6.73 3hd6A1 HIS 67 HE1 0.15 0.01 -0.04 -0.04 7.75 7.84 3hd6A1 VAL 68 H -0.02 0.63 -0.17 -0.55 8.24 8.13 3hd6A1 VAL 68 HA 0.01 -0.04 0.45 -0.75 4.13 3.80 3hd6A1 VAL 68 HB 0.28 0.18 0.16 -0.04 2.12 2.70 3hd6A1 VAL 68 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 3hd6A1 VAL 68 HG23 0.04 0.06 0.03 -0.04 0.95 1.04 3hd6A1 MET 69 H 0.14 0.54 -0.16 -0.55 8.47 8.44 3hd6A1 MET 69 HA 0.10 -0.05 0.35 -0.75 4.52 4.17 3hd6A1 MET 69 HB2 0.13 0.15 0.15 -0.04 2.15 2.55 3hd6A1 MET 69 HB3 -0.06 -0.06 -0.00 -0.04 2.03 1.87 3hd6A1 MET 69 HG2 0.09 -0.02 -0.06 -0.04 2.63 2.59 3hd6A1 MET 69 HG3 0.24 0.20 0.05 -0.04 2.56 3.00 3hd6A1 MET 69 HE3 -1.08 0.00 -0.00 -0.04 2.10 0.97 3hd6A1 VAL 70 H 0.12 0.50 -0.26 -0.55 8.24 8.05 3hd6A1 VAL 70 HA 0.23 0.02 0.43 -0.75 4.13 4.06 3hd6A1 VAL 70 HB 0.01 0.10 0.15 -0.04 2.12 2.34 3hd6A1 VAL 70 HG13 -0.57 -0.02 -0.17 -0.04 0.97 0.16 3hd6A1 VAL 70 HG23 0.05 0.03 -0.01 -0.04 0.95 0.97 3hd6A1 PHE 71 H 0.17 0.49 -0.01 -0.55 8.34 8.43 3hd6A1 PHE 71 HA 0.02 0.09 0.27 -0.75 4.62 4.25 3hd6A1 PHE 71 HB2 -0.20 0.09 0.12 -0.04 3.15 3.12 3hd6A1 PHE 71 HB3 -0.17 -0.02 -0.02 -0.04 3.06 2.81 3hd6A1 PHE 71 HD2 -0.16 0.13 0.05 -0.04 7.28 7.27 3hd6A1 PHE 71 HE2 0.16 0.04 -0.02 -0.04 7.38 7.52 3hd6A1 PHE 71 HZ 0.12 0.03 -0.27 -0.04 7.32 7.16 3hd6A1 VAL 72 H 0.10 0.47 0.11 -0.55 8.24 8.37 3hd6A1 VAL 72 HA 0.22 0.13 0.86 -0.75 4.13 4.59 3hd6A1 VAL 72 HB -0.08 0.10 0.14 -0.04 2.12 2.23 3hd6A1 VAL 72 HG13 -0.20 -0.01 -0.20 -0.04 0.97 0.52 3hd6A1 VAL 72 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.84 3hd6A1 GLY 73 H 0.11 0.42 0.02 -0.55 8.43 8.44 3hd6A1 GLY 73 HA2 0.13 0.07 0.48 -0.51 4.01 4.18 3hd6A1 GLY 73 HA3 0.04 0.08 0.39 -0.51 4.01 4.00 3hd6A1 PHE 74 H 0.21 0.64 0.09 -0.55 8.34 8.73 3hd6A1 PHE 74 HA 0.12 0.03 0.47 -0.75 4.62 4.49 3hd6A1 PHE 74 HB2 0.02 0.26 0.17 -0.04 3.15 3.56 3hd6A1 PHE 74 HB3 0.09 -0.03 -0.04 -0.04 3.06 3.03 3hd6A1 PHE 74 HD2 0.06 0.08 -0.05 -0.04 7.28 7.32 3hd6A1 PHE 74 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.19 3hd6A1 PHE 74 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.24 3hd6A1 GLY 75 H 0.17 0.22 -0.49 -0.55 8.43 7.78 3hd6A1 GLY 75 HA2 0.08 0.03 0.28 -0.51 4.01 3.88 3hd6A1 GLY 75 HA3 -0.01 0.28 0.23 -0.51 4.01 4.00 3hd6A1 PHE 76 H 0.24 0.57 -0.23 -0.55 8.34 8.37 3hd6A1 PHE 76 HA 0.05 0.03 0.59 -0.75 4.62 4.54 3hd6A1 PHE 76 HB2 0.07 0.23 0.13 -0.04 3.15 3.54 3hd6A1 PHE 76 HB3 0.10 0.09 0.07 -0.04 3.06 3.28 3hd6A1 PHE 76 HD2 0.03 0.05 0.05 -0.04 7.28 7.37 3hd6A1 PHE 76 HE2 -0.12 -0.03 -0.01 -0.04 7.38 7.19 3hd6A1 PHE 76 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.17 3hd6A1 LEU 77 H 0.19 0.50 -0.16 -0.55 8.37 8.36 3hd6A1 LEU 77 HA 0.16 0.06 0.50 -0.75 4.35 4.31 3hd6A1 LEU 77 HB2 0.08 0.11 0.09 -0.04 1.64 1.88 3hd6A1 LEU 77 HB3 0.15 0.09 0.15 -0.04 1.64 1.99 3hd6A1 LEU 77 HG 0.13 -0.05 -0.16 -0.04 1.64 1.52 3hd6A1 LEU 77 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3hd6A1 LEU 77 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 3hd6A1 MET 78 H 0.16 0.45 -0.42 -0.55 8.47 8.12 3hd6A1 MET 78 HA 0.35 0.06 0.38 -0.75 4.52 4.56 3hd6A1 MET 78 HB2 0.06 0.17 0.01 -0.04 2.15 2.36 3hd6A1 MET 78 HB3 0.01 -0.10 0.09 -0.04 2.03 1.98 3hd6A1 MET 78 HG2 0.16 -0.05 -0.04 -0.04 2.63 2.66 3hd6A1 MET 78 HG3 0.19 0.10 -0.02 -0.04 2.56 2.80 3hd6A1 MET 78 HE3 0.23 0.07 -0.10 -0.04 2.10 2.26 3hd6A1 THR 79 H 0.13 0.49 -0.50 -0.55 8.28 7.86 3hd6A1 THR 79 HA -0.05 0.03 0.52 -0.75 4.39 4.13 3hd6A1 THR 79 HB -0.03 -0.13 0.18 -0.04 4.32 4.30 3hd6A1 THR 79 HG23 -0.19 0.04 0.11 -0.04 1.22 1.14 3hd6A1 PHE 80 H 0.34 0.27 -0.48 -0.55 8.34 7.92 3hd6A1 PHE 80 HA 0.05 0.11 0.22 -0.75 4.62 4.23 3hd6A1 PHE 80 HB2 -0.01 -0.14 -0.04 -0.04 3.15 2.92 3hd6A1 PHE 80 HB3 0.02 0.13 0.07 -0.04 3.06 3.24 3hd6A1 PHE 80 HD2 0.00 0.02 -0.16 -0.04 7.28 7.10 3hd6A1 PHE 80 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.20 3hd6A1 PHE 80 HZ -0.01 0.13 -0.14 -0.04 7.32 7.26 3hd6A1 LEU 81 H -0.84 0.21 -0.35 -0.55 8.37 6.85 3hd6A1 LEU 81 HA -0.45 0.24 0.49 -0.75 4.35 3.88 3hd6A1 LEU 81 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.39 3hd6A1 LEU 81 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.47 3hd6A1 LEU 81 HG -1.38 0.00 -0.03 -0.04 1.64 0.19 3hd6A1 LEU 81 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 3hd6A1 LEU 81 HD23 -0.45 0.04 -0.01 -0.04 0.89 0.43 3hd6A1 GLN 82 H -0.10 0.71 0.47 -0.55 8.47 9.00 3hd6A1 GLN 82 HA -0.02 -0.02 0.29 -0.75 4.36 3.85 3hd6A1 GLN 82 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.09 3hd6A1 GLN 82 HB3 -0.00 -0.10 -0.03 -0.04 2.02 1.85 3hd6A1 GLN 82 HG2 -0.03 0.23 0.07 -0.04 2.40 2.63 3hd6A1 GLN 82 HG3 -0.02 -0.07 0.13 -0.04 2.39 2.39 3hd6A1 GLN 82 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 3hd6A1 GLN 82 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 3hd6A1 ARG 83 H -0.01 0.25 -0.07 -0.55 8.46 8.07 3hd6A1 ARG 83 HA -0.10 0.14 0.95 -0.75 4.34 4.57 3hd6A1 ARG 83 HB2 0.03 0.27 0.23 -0.04 1.90 2.39 3hd6A1 ARG 83 HB3 -0.01 -0.17 0.32 -0.04 1.80 1.90 3hd6A1 ARG 83 HG2 -0.05 0.02 -0.00 -0.04 1.67 1.60 3hd6A1 ARG 83 HG3 -0.01 -0.02 -0.18 -0.04 1.67 1.41 3hd6A1 ARG 83 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 3hd6A1 ARG 83 HD3 0.01 0.08 0.03 -0.04 3.22 3.31 3hd6A1 TYR 84 H 0.00 0.45 -0.24 -0.55 8.29 7.95 3hd6A1 TYR 84 HA -0.09 0.08 0.86 -0.75 4.56 4.65 3hd6A1 TYR 84 HB2 0.02 0.11 -0.14 -0.04 3.06 3.01 3hd6A1 TYR 84 HB3 -0.08 0.11 0.05 -0.04 2.98 3.02 3hd6A1 TYR 84 HD2 0.05 0.07 -0.23 -0.04 7.15 7.00 3hd6A1 TYR 84 HE2 0.26 0.08 -0.10 -0.04 6.85 7.06 3hd6A1 GLY 85 H -0.20 0.19 -0.09 -0.55 8.43 7.79 3hd6A1 GLY 85 HA2 -0.15 0.13 0.40 -0.51 4.01 3.88 3hd6A1 GLY 85 HA3 -0.18 0.12 0.33 -0.51 4.01 3.76 3hd6A1 PHE 86 H -0.41 0.09 -0.13 -0.55 8.34 7.34 3hd6A1 PHE 86 HA -0.72 0.11 0.38 -0.75 4.62 3.63 3hd6A1 PHE 86 HB2 -1.31 -0.06 0.04 -0.04 3.15 1.78 3hd6A1 PHE 86 HB3 -2.84 0.06 -0.07 -0.04 3.06 0.17 3hd6A1 PHE 86 HD2 -0.59 -0.02 -0.09 -0.04 7.28 6.53 3hd6A1 PHE 86 HE2 -0.17 0.06 -0.00 -0.04 7.38 7.23 3hd6A1 PHE 86 HZ -0.13 -0.01 0.02 -0.04 7.32 7.16 3hd6A1 SER 87 H -0.66 0.07 -0.25 -0.55 8.46 7.08 3hd6A1 SER 87 HA -0.87 0.05 0.41 -0.75 4.49 3.32 3hd6A1 SER 87 HB2 -1.92 0.06 0.04 -0.04 3.95 2.09 3hd6A1 SER 87 HB3 -1.03 0.04 0.00 -0.04 3.93 2.91 3hd6A1 ALA 88 H -0.34 0.54 -0.16 -0.55 8.40 7.90 3hd6A1 ALA 88 HA 0.14 0.00 0.43 -0.75 4.34 4.15 3hd6A1 ALA 88 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.27 3hd6A1 VAL 89 H -0.19 0.45 -0.02 -0.55 8.24 7.93 3hd6A1 VAL 89 HA -0.11 0.09 0.44 -0.75 4.13 3.80 3hd6A1 VAL 89 HB -0.55 0.06 0.04 -0.04 2.12 1.63 3hd6A1 VAL 89 HG13 -0.32 0.04 0.01 -0.04 0.97 0.66 3hd6A1 VAL 89 HG23 -0.60 -0.03 -0.04 -0.04 0.95 0.23 3hd6A1 GLY 90 H -0.08 0.51 -0.19 -0.55 8.43 8.12 3hd6A1 GLY 90 HA2 0.33 0.02 0.39 -0.51 4.01 4.24 3hd6A1 GLY 90 HA3 0.36 0.11 0.32 -0.51 4.01 4.29 3hd6A1 PHE 91 H 0.18 0.67 0.01 -0.55 8.34 8.64 3hd6A1 PHE 91 HA 0.07 0.02 0.71 -0.75 4.62 4.67 3hd6A1 PHE 91 HB2 0.24 0.24 0.13 -0.04 3.15 3.73 3hd6A1 PHE 91 HB3 -0.13 -0.09 0.05 -0.04 3.06 2.85 3hd6A1 PHE 91 HD2 0.20 0.01 -0.12 -0.04 7.28 7.33 3hd6A1 PHE 91 HE2 -0.05 0.05 -0.02 -0.04 7.38 7.32 3hd6A1 PHE 91 HZ -0.06 0.03 0.01 -0.04 7.32 7.27 3hd6A1 ASN 92 H 0.35 0.52 -0.19 -0.55 8.53 8.67 3hd6A1 ASN 92 HA 0.12 -0.00 0.46 -0.75 4.76 4.59 3hd6A1 ASN 92 HB2 0.36 0.24 0.15 -0.04 2.88 3.59 3hd6A1 ASN 92 HB3 0.16 0.10 0.12 -0.04 2.79 3.13 3hd6A1 ASN 92 HD21 -0.01 0.28 0.02 -0.04 7.03 7.27 3hd6A1 ASN 92 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 3hd6A1 PHE 93 H 0.33 0.45 -0.25 -0.55 8.34 8.32 3hd6A1 PHE 93 HA 0.26 -0.01 0.37 -0.75 4.62 4.49 3hd6A1 PHE 93 HB2 0.12 0.25 0.22 -0.04 3.15 3.70 3hd6A1 PHE 93 HB3 0.16 0.18 0.19 -0.04 3.06 3.55 3hd6A1 PHE 93 HD2 0.27 -0.02 0.05 -0.04 7.28 7.53 3hd6A1 PHE 93 HE2 -0.00 -0.02 -0.02 -0.04 7.38 7.29 3hd6A1 PHE 93 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 3hd6A1 LEU 94 H 0.22 0.38 -0.27 -0.55 8.37 8.16 3hd6A1 LEU 94 HA -0.06 0.02 0.37 -0.75 4.35 3.92 3hd6A1 LEU 94 HB2 0.02 0.03 0.12 -0.04 1.64 1.76 3hd6A1 LEU 94 HB3 0.06 0.06 0.23 -0.04 1.64 1.95 3hd6A1 LEU 94 HG -0.09 0.00 -0.24 -0.04 1.64 1.28 3hd6A1 LEU 94 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 3hd6A1 LEU 94 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.64 3hd6A1 LEU 95 H 0.03 0.81 -0.02 -0.55 8.37 8.65 3hd6A1 LEU 95 HA 0.06 -0.01 0.34 -0.75 4.35 3.99 3hd6A1 LEU 95 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 3hd6A1 LEU 95 HB3 -0.14 0.01 0.05 -0.04 1.64 1.52 3hd6A1 LEU 95 HG -0.06 0.14 0.16 -0.04 1.64 1.85 3hd6A1 LEU 95 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.55 3hd6A1 LEU 95 HD23 -0.39 -0.01 -0.12 -0.04 0.89 0.33 3hd6A1 ALA 96 H 0.03 0.64 -0.27 -0.55 8.40 8.25 3hd6A1 ALA 96 HA -0.04 -0.03 0.37 -0.75 4.34 3.88 3hd6A1 ALA 96 HB3 -0.39 0.02 0.01 -0.04 1.41 1.00 3hd6A1 ALA 97 H 0.21 0.56 -0.15 -0.55 8.40 8.48 3hd6A1 ALA 97 HA 0.26 -0.02 0.42 -0.75 4.34 4.25 3hd6A1 ALA 97 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3hd6A1 PHE 98 H 0.20 0.50 -0.18 -0.55 8.34 8.31 3hd6A1 PHE 98 HA 0.02 0.05 0.59 -0.75 4.62 4.53 3hd6A1 PHE 98 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 3hd6A1 PHE 98 HB3 -0.02 0.13 0.16 -0.04 3.06 3.29 3hd6A1 PHE 98 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 3hd6A1 PHE 98 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 3hd6A1 PHE 98 HZ -0.29 0.01 -0.02 -0.04 7.32 6.98 3hd6A1 GLY 99 H 0.03 0.66 -0.01 -0.55 8.43 8.56 3hd6A1 GLY 99 HA2 -0.37 -0.03 0.26 -0.51 4.01 3.36 3hd6A1 GLY 99 HA3 -0.10 0.08 0.31 -0.51 4.01 3.80 3hd6A1 ILE 100 H 0.03 0.70 -0.15 -0.55 8.25 8.28 3hd6A1 ILE 100 HA -0.01 0.04 0.38 -0.75 4.18 3.84 3hd6A1 ILE 100 HB 0.12 -0.07 -0.00 -0.04 1.89 1.89 3hd6A1 ILE 100 HG12 0.15 0.22 0.09 -0.04 1.49 1.92 3hd6A1 ILE 100 HG13 0.11 -0.02 -0.08 -0.04 1.21 1.17 3hd6A1 ILE 100 HG23 0.21 0.04 -0.06 -0.04 0.93 1.08 3hd6A1 ILE 100 HD13 0.30 -0.03 -0.04 -0.04 0.88 1.08 3hd6A1 GLN 101 H -0.00 0.37 -0.28 -0.55 8.47 8.02 3hd6A1 GLN 101 HA 0.18 0.01 0.37 -0.75 4.36 4.17 3hd6A1 GLN 101 HB2 0.03 0.14 0.16 -0.04 2.15 2.44 3hd6A1 GLN 101 HB3 0.01 -0.05 0.02 -0.04 2.02 1.96 3hd6A1 GLN 101 HG2 -0.09 -0.08 0.03 -0.04 2.40 2.23 3hd6A1 GLN 101 HG3 0.02 0.23 0.15 -0.04 2.39 2.74 3hd6A1 GLN 101 HE21 0.03 -0.09 -0.01 -0.04 6.97 6.86 3hd6A1 GLN 101 HE22 0.07 0.35 0.05 -0.04 7.69 8.11 3hd6A1 TRP 102 H -0.09 0.47 -0.05 -0.55 7.97 7.76 3hd6A1 TRP 102 HA -0.13 0.04 0.45 -0.75 4.62 4.23 3hd6A1 TRP 102 HB2 -0.56 0.02 0.05 -0.04 3.23 2.70 3hd6A1 TRP 102 HB3 -0.60 0.05 0.06 -0.04 3.23 2.70 3hd6A1 TRP 102 HD1 -0.21 0.03 -0.05 -0.04 7.22 6.95 3hd6A1 TRP 102 HE1 -0.64 0.39 0.15 -0.04 10.20 10.06 3hd6A1 TRP 102 HE3 -0.02 0.01 0.05 -0.04 7.59 7.59 3hd6A1 TRP 102 HZ2 -0.30 0.02 -0.01 -0.04 7.44 7.11 3hd6A1 TRP 102 HZ3 0.24 0.02 -0.03 -0.04 7.13 7.32 3hd6A1 TRP 102 HH2 0.44 0.02 -0.03 -0.04 7.19 7.57 3hd6A1 ALA 103 H -0.13 0.71 -0.16 -0.55 8.40 8.28 3hd6A1 ALA 103 HA -0.40 -0.03 0.45 -0.75 4.34 3.61 3hd6A1 ALA 103 HB3 -0.17 0.01 0.12 -0.04 1.41 1.32 3hd6A1 LEU 104 H -0.09 0.53 -0.18 -0.55 8.37 8.08 3hd6A1 LEU 104 HA -0.17 -0.01 0.34 -0.75 4.35 3.76 3hd6A1 LEU 104 HB2 0.04 0.21 0.15 -0.04 1.64 2.01 3hd6A1 LEU 104 HB3 -0.18 -0.05 -0.04 -0.04 1.64 1.33 3hd6A1 LEU 104 HG -0.00 0.13 0.05 -0.04 1.64 1.78 3hd6A1 LEU 104 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.97 3hd6A1 LEU 104 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 3hd6A1 LEU 105 H -0.34 0.33 -0.38 -0.55 8.37 7.43 3hd6A1 LEU 105 HA -0.90 0.05 0.43 -0.75 4.35 3.17 3hd6A1 LEU 105 HB2 -0.60 0.12 0.16 -0.04 1.64 1.28 3hd6A1 LEU 105 HB3 -1.55 -0.03 -0.02 -0.04 1.64 -0.01 3hd6A1 LEU 105 HG -0.24 0.06 0.00 -0.04 1.64 1.42 3hd6A1 LEU 105 HD13 0.45 -0.01 -0.03 -0.04 0.93 1.29 3hd6A1 LEU 105 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 3hd6A1 MET 106 H -0.95 0.66 0.07 -0.55 8.47 7.69 3hd6A1 MET 106 HA -0.61 0.02 0.30 -0.75 4.52 3.48 3hd6A1 MET 106 HB2 -0.74 0.03 0.10 -0.04 2.15 1.49 3hd6A1 MET 106 HB3 -0.35 -0.01 -0.08 -0.04 2.03 1.55 3hd6A1 MET 106 HG2 -2.57 0.06 0.01 -0.04 2.63 0.10 3hd6A1 MET 106 HG3 -1.07 -0.05 -0.14 -0.04 2.56 1.25 3hd6A1 MET 106 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 3hd6A1 GLN 107 H -0.29 0.58 -0.00 -0.55 8.47 8.21 3hd6A1 GLN 107 HA 0.13 0.03 0.48 -0.75 4.36 4.25 3hd6A1 GLN 107 HB2 -0.11 0.14 -0.02 -0.04 2.15 2.13 3hd6A1 GLN 107 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.88 3hd6A1 GLN 107 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.41 3hd6A1 GLN 107 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.30 3hd6A1 GLN 107 HE21 0.14 0.11 -0.08 -0.04 6.97 7.10 3hd6A1 GLN 107 HE22 0.29 -0.02 -0.07 -0.04 7.69 7.86 3hd6A1 GLY 108 H -0.34 0.26 -0.65 -0.55 8.43 7.15 3hd6A1 GLY 108 HA2 -0.07 -0.04 0.31 -0.51 4.01 3.70 3hd6A1 GLY 108 HA3 -0.32 0.16 0.29 -0.51 4.01 3.63 3hd6A1 TRP 109 H -0.51 0.64 -0.10 -0.55 7.97 7.46 3hd6A1 TRP 109 HA -1.16 -0.02 0.22 -0.75 4.62 2.91 3hd6A1 TRP 109 HB2 -0.70 0.13 0.07 -0.04 3.23 2.69 3hd6A1 TRP 109 HB3 -0.91 -0.06 -0.00 -0.04 3.23 2.22 3hd6A1 TRP 109 HD1 -1.34 -0.04 -0.12 -0.04 7.22 5.68 3hd6A1 TRP 109 HE1 -1.61 0.01 -0.06 -0.04 10.20 8.50 3hd6A1 TRP 109 HE3 -0.47 0.02 -0.06 -0.04 7.59 7.04 3hd6A1 TRP 109 HZ2 -0.07 -0.00 -0.03 -0.04 7.44 7.29 3hd6A1 TRP 109 HZ3 -0.13 -0.03 -0.07 -0.04 7.13 6.87 3hd6A1 TRP 109 HH2 0.40 -0.03 -0.05 -0.04 7.19 7.47 3hd6A1 PHE 110 H -0.03 0.31 -0.56 -0.55 8.34 7.50 3hd6A1 PHE 110 HA -0.33 0.07 0.70 -0.75 4.62 4.31 3hd6A1 PHE 110 HB2 -0.08 0.18 0.06 -0.04 3.15 3.26 3hd6A1 PHE 110 HB3 -0.21 -0.07 0.17 -0.04 3.06 2.91 3hd6A1 PHE 110 HD2 -0.73 0.09 0.04 -0.04 7.28 6.63 3hd6A1 PHE 110 HE2 -0.47 -0.05 -0.10 -0.04 7.38 6.71 3hd6A1 PHE 110 HZ -0.21 -0.06 -0.06 -0.04 7.32 6.95 3hd6A1 HIS 111 H -0.02 0.57 -0.45 -0.55 8.41 7.96 3hd6A1 HIS 111 HA 0.09 0.07 0.58 -0.75 4.63 4.61 3hd6A1 HIS 111 HB2 0.02 0.04 0.11 -0.04 3.26 3.40 3hd6A1 HIS 111 HB3 0.06 -0.11 0.16 -0.04 3.20 3.27 3hd6A1 HIS 111 HD2 0.08 -0.07 0.02 -0.04 6.97 6.95 3hd6A1 HIS 111 HE1 0.09 -0.07 -0.06 -0.04 7.75 7.67 3hd6A1 PHE 112 H 0.06 0.18 -0.07 -0.55 8.34 7.96 3hd6A1 PHE 112 HA 0.09 0.18 0.39 -0.75 4.62 4.53 3hd6A1 PHE 112 HB2 -0.00 0.05 0.04 -0.04 3.15 3.19 3hd6A1 PHE 112 HB3 0.03 -0.26 -0.23 -0.04 3.06 2.55 3hd6A1 PHE 112 HD2 0.02 0.03 -0.26 -0.04 7.28 7.03 3hd6A1 PHE 112 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 3hd6A1 PHE 112 HZ -0.62 -0.02 -0.07 -0.04 7.32 6.58 3hd6A1 LEU 113 H 0.28 0.97 0.47 -0.55 8.37 9.54 3hd6A1 LEU 113 HA 0.13 0.12 0.83 -0.75 4.35 4.68 3hd6A1 LEU 113 HB2 0.18 0.06 0.17 -0.04 1.64 2.00 3hd6A1 LEU 113 HB3 0.13 -0.04 0.04 -0.04 1.64 1.72 3hd6A1 LEU 113 HG 0.13 0.13 0.03 -0.04 1.64 1.88 3hd6A1 LEU 113 HD13 0.07 -0.03 0.01 -0.04 0.93 0.94 3hd6A1 LEU 113 HD23 0.09 0.02 0.08 -0.04 0.89 1.05 3hd6A1 GLN 114 H 0.08 0.19 0.10 -0.55 8.47 8.30 3hd6A1 GLN 114 HA 0.04 0.05 0.30 -0.75 4.36 3.99 3hd6A1 GLN 114 HB2 0.18 -0.05 -0.19 -0.04 2.15 2.04 3hd6A1 GLN 114 HB3 0.18 0.16 0.18 -0.04 2.02 2.50 3hd6A1 GLN 114 HG2 0.03 0.03 0.13 -0.04 2.40 2.55 3hd6A1 GLN 114 HG3 0.06 -0.02 0.07 -0.04 2.39 2.46 3hd6A1 GLN 114 HE21 0.14 -0.00 -0.00 -0.04 6.97 7.06 3hd6A1 GLN 114 HE22 0.10 0.00 0.01 -0.04 7.69 7.76 3hd6A1 ASP 115 H 0.01 0.09 -0.37 -0.55 8.40 7.59 3hd6A1 ASP 115 HA -0.01 0.03 0.18 -0.75 4.63 4.07 3hd6A1 ASP 115 HB2 -0.12 0.19 0.03 -0.04 2.71 2.77 3hd6A1 ASP 115 HB3 -0.07 0.00 0.14 -0.04 2.70 2.73 3hd6A1 ARG 116 H -0.47 0.08 -0.56 -0.55 8.46 6.96 3hd6A1 ARG 116 HA -1.81 0.06 0.51 -0.75 4.34 2.35 3hd6A1 ARG 116 HB2 -0.46 -0.02 0.13 -0.04 1.90 1.51 3hd6A1 ARG 116 HB3 -0.46 0.08 -0.37 -0.04 1.80 1.00 3hd6A1 ARG 116 HG2 -0.60 0.14 -0.13 -0.04 1.67 1.04 3hd6A1 ARG 116 HG3 -1.67 0.03 -0.28 -0.04 1.67 -0.29 3hd6A1 ARG 116 HD2 -0.30 -0.03 -0.04 -0.04 3.22 2.81 3hd6A1 ARG 116 HD3 -0.32 -0.06 -0.03 -0.04 3.22 2.78 3hd6A1 TYR 117 H -0.12 0.27 0.24 -0.55 8.29 8.13 3hd6A1 TYR 117 HA 0.18 0.44 1.09 -0.75 4.56 5.51 3hd6A1 TYR 117 HB2 0.04 -0.07 0.10 -0.04 3.06 3.08 3hd6A1 TYR 117 HB3 0.05 -0.01 -0.05 -0.04 2.98 2.93 3hd6A1 TYR 117 HD2 0.01 0.06 -0.02 -0.04 7.15 7.16 3hd6A1 TYR 117 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 3hd6A1 ILE 118 H 0.30 0.87 0.23 -0.55 8.25 9.10 3hd6A1 ILE 118 HA 0.16 0.18 0.79 -0.75 4.18 4.56 3hd6A1 ILE 118 HB -0.03 -0.02 0.01 -0.04 1.89 1.82 3hd6A1 ILE 118 HG12 -0.05 0.09 -0.37 -0.04 1.49 1.12 3hd6A1 ILE 118 HG13 0.32 -0.03 -0.35 -0.04 1.21 1.11 3hd6A1 ILE 118 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.58 3hd6A1 ILE 118 HD13 -0.62 0.03 -0.08 -0.04 0.88 0.16 3hd6A1 VAL 119 H 0.08 0.24 0.06 -0.55 8.24 8.07 3hd6A1 VAL 119 HA -0.02 0.27 0.72 -0.75 4.13 4.35 3hd6A1 VAL 119 HB 0.03 -0.01 0.11 -0.04 2.12 2.21 3hd6A1 VAL 119 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 3hd6A1 VAL 119 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 3hd6A1 VAL 120 H -0.04 0.67 0.37 -0.55 8.24 8.70 3hd6A1 VAL 120 HA -0.03 0.09 0.76 -0.75 4.13 4.18 3hd6A1 VAL 120 HB -0.00 -0.04 0.02 -0.04 2.12 2.06 3hd6A1 VAL 120 HG13 -0.13 0.05 -0.11 -0.04 0.97 0.74 3hd6A1 VAL 120 HG23 0.02 0.04 0.04 -0.04 0.95 1.01 3hd6A1 GLY 121 H -0.03 0.12 0.22 -0.55 8.43 8.19 3hd6A1 GLY 121 HA2 -0.00 0.24 0.54 -0.51 4.01 4.27 3hd6A1 GLY 121 HA3 -0.02 -0.00 0.44 -0.51 4.01 3.93 3hd6A1 VAL 122 H -0.01 0.16 0.13 -0.55 8.24 7.97 3hd6A1 VAL 122 HA -0.16 0.12 0.37 -0.75 4.13 3.70 3hd6A1 VAL 122 HB -0.01 -0.00 0.01 -0.04 2.12 2.07 3hd6A1 VAL 122 HG13 -0.08 0.03 -0.20 -0.04 0.97 0.67 3hd6A1 VAL 122 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 3hd6A1 GLU 123 H -0.04 0.06 -0.18 -0.55 8.60 7.90 3hd6A1 GLU 123 HA -0.04 0.12 0.39 -0.75 4.29 4.00 3hd6A1 GLU 123 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3hd6A1 GLU 123 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 3hd6A1 GLU 123 HG2 -0.05 0.01 -0.17 -0.04 2.34 2.10 3hd6A1 GLU 123 HG3 -0.03 0.05 0.02 -0.04 2.34 2.35 3hd6A1 ASN 124 H -0.07 0.09 -0.27 -0.55 8.53 7.73 3hd6A1 ASN 124 HA -0.08 0.12 0.45 -0.75 4.76 4.49 3hd6A1 ASN 124 HB2 -0.07 0.11 0.13 -0.04 2.88 3.01 3hd6A1 ASN 124 HB3 -0.09 0.06 0.02 -0.04 2.79 2.74 3hd6A1 ASN 124 HD21 -0.08 0.15 -0.01 -0.04 7.03 7.04 3hd6A1 ASN 124 HD22 -0.11 0.05 -0.03 -0.04 7.74 7.61 3hd6A1 LEU 125 H -0.14 0.25 -0.19 -0.55 8.37 7.75 3hd6A1 LEU 125 HA -0.09 0.07 0.41 -0.75 4.35 3.98 3hd6A1 LEU 125 HB2 -0.50 0.06 0.17 -0.04 1.64 1.33 3hd6A1 LEU 125 HB3 -0.82 -0.01 -0.02 -0.04 1.64 0.75 3hd6A1 LEU 125 HG -0.19 0.02 -0.01 -0.04 1.64 1.42 3hd6A1 LEU 125 HD13 -0.09 0.02 -0.12 -0.04 0.93 0.70 3hd6A1 LEU 125 HD23 -0.46 -0.01 -0.05 -0.04 0.89 0.32 3hd6A1 ILE 126 H -0.09 0.49 -0.09 -0.55 8.25 8.01 3hd6A1 ILE 126 HA -0.01 0.01 0.38 -0.75 4.18 3.80 3hd6A1 ILE 126 HB -0.06 0.13 0.12 -0.04 1.89 2.04 3hd6A1 ILE 126 HG12 0.03 -0.07 -0.00 -0.04 1.49 1.40 3hd6A1 ILE 126 HG13 -0.02 0.11 0.03 -0.04 1.21 1.30 3hd6A1 ILE 126 HG23 -0.27 0.01 -0.18 -0.04 0.93 0.45 3hd6A1 ILE 126 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.75 3hd6A1 ASN 127 H -0.04 0.48 -0.18 -0.55 8.53 8.25 3hd6A1 ASN 127 HA 0.19 0.02 0.42 -0.75 4.76 4.64 3hd6A1 ASN 127 HB2 -0.02 0.10 0.10 -0.04 2.88 3.01 3hd6A1 ASN 127 HB3 0.05 -0.02 -0.04 -0.04 2.79 2.74 3hd6A1 ASN 127 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 3hd6A1 ASN 127 HD22 -0.04 0.07 -0.06 -0.04 7.74 7.66 3hd6A1 ALA 128 H -0.05 0.55 -0.22 -0.55 8.40 8.14 3hd6A1 ALA 128 HA -0.09 -0.01 0.42 -0.75 4.34 3.91 3hd6A1 ALA 128 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 3hd6A1 ASP 129 H -0.01 0.59 -0.14 -0.55 8.40 8.29 3hd6A1 ASP 129 HA 0.02 -0.01 0.46 -0.75 4.63 4.35 3hd6A1 ASP 129 HB2 -0.06 0.14 0.11 -0.04 2.71 2.86 3hd6A1 ASP 129 HB3 -0.02 -0.03 -0.11 -0.04 2.70 2.50 3hd6A1 PHE 130 H -0.15 0.52 -0.13 -0.55 8.34 8.03 3hd6A1 PHE 130 HA -0.12 0.01 0.43 -0.75 4.62 4.18 3hd6A1 PHE 130 HB2 -0.10 0.11 0.15 -0.04 3.15 3.26 3hd6A1 PHE 130 HB3 -0.07 -0.05 -0.10 -0.04 3.06 2.80 3hd6A1 PHE 130 HD2 -0.39 -0.06 -0.05 -0.04 7.28 6.74 3hd6A1 PHE 130 HE2 -1.18 -0.07 -0.01 -0.04 7.38 6.07 3hd6A1 PHE 130 HZ -0.37 0.10 0.13 -0.04 7.32 7.15 3hd6A1 CYS 131 H -0.17 0.64 -0.15 -0.55 8.50 8.26 3hd6A1 CYS 131 HA -2.02 0.02 0.43 -0.75 4.58 2.25 3hd6A1 CYS 131 HB2 -0.49 0.03 0.09 -0.04 2.97 2.57 3hd6A1 CYS 131 HB3 -0.32 0.16 0.19 -0.04 2.97 2.97 3hd6A1 VAL 132 H -0.20 0.58 -0.16 -0.55 8.24 7.91 3hd6A1 VAL 132 HA -0.17 -0.02 0.36 -0.75 4.13 3.55 3hd6A1 VAL 132 HB -0.09 0.13 0.11 -0.04 2.12 2.23 3hd6A1 VAL 132 HG13 -0.15 -0.02 -0.10 -0.04 0.97 0.66 3hd6A1 VAL 132 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.74 3hd6A1 ALA 133 H -0.10 0.53 -0.32 -0.55 8.40 7.97 3hd6A1 ALA 133 HA -0.31 -0.04 0.41 -0.75 4.34 3.65 3hd6A1 ALA 133 HB3 0.16 0.06 0.07 -0.04 1.41 1.67 3hd6A1 SER 134 H -0.17 0.51 -0.31 -0.55 8.46 7.95 3hd6A1 SER 134 HA -0.03 0.03 0.48 -0.75 4.49 4.22 3hd6A1 SER 134 HB2 0.36 -0.05 0.19 -0.04 3.95 4.41 3hd6A1 SER 134 HB3 0.16 0.02 0.22 -0.04 3.93 4.29 3hd6A1 VAL 135 H -0.12 0.34 -0.21 -0.55 8.24 7.70 3hd6A1 VAL 135 HA 0.02 0.03 0.57 -0.75 4.13 4.00 3hd6A1 VAL 135 HB -0.07 0.12 0.07 -0.04 2.12 2.21 3hd6A1 VAL 135 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 3hd6A1 VAL 135 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 3hd6A1 CYS 136 H -0.23 0.58 -0.05 -0.55 8.50 8.25 3hd6A1 CYS 136 HA 0.01 -0.00 0.47 -0.75 4.58 4.30 3hd6A1 CYS 136 HB2 -1.19 0.16 0.13 -0.04 2.97 2.02 3hd6A1 CYS 136 HB3 -0.75 -0.05 0.01 -0.04 2.97 2.14 3hd6A1 VAL 137 H -0.34 0.56 -0.23 -0.55 8.24 7.68 3hd6A1 VAL 137 HA -0.14 -0.00 0.44 -0.75 4.13 3.68 3hd6A1 VAL 137 HB -0.11 0.20 0.14 -0.04 2.12 2.31 3hd6A1 VAL 137 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 3hd6A1 VAL 137 HG23 -0.41 0.06 -0.04 -0.04 0.95 0.52 3hd6A1 ALA 138 H 0.02 0.52 -0.10 -0.55 8.40 8.29 3hd6A1 ALA 138 HA 0.10 -0.02 0.37 -0.75 4.34 4.03 3hd6A1 ALA 138 HB3 0.22 0.04 0.14 -0.04 1.41 1.77 3hd6A1 PHE 139 H 0.23 0.72 -0.20 -0.55 8.34 8.54 3hd6A1 PHE 139 HA 0.11 -0.04 0.37 -0.75 4.62 4.30 3hd6A1 PHE 139 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 3hd6A1 PHE 139 HB3 0.06 0.20 0.09 -0.04 3.06 3.38 3hd6A1 PHE 139 HD2 0.13 -0.00 -0.01 -0.04 7.28 7.35 3hd6A1 PHE 139 HE2 0.24 0.02 -0.03 -0.04 7.38 7.57 3hd6A1 PHE 139 HZ 0.35 0.01 -0.09 -0.04 7.32 7.55 3hd6A1 GLY 140 H 0.14 0.51 -0.40 -0.55 8.43 8.13 3hd6A1 GLY 140 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 3hd6A1 GLY 140 HA3 0.14 0.07 0.28 -0.51 4.01 3.98 3hd6A1 ALA 141 H 0.12 0.56 -0.27 -0.55 8.40 8.26 3hd6A1 ALA 141 HA 0.10 -0.20 0.61 -0.75 4.34 4.10 3hd6A1 ALA 141 HB3 0.07 0.04 -0.04 -0.04 1.41 1.44 3hd6A1 VAL 142 H 0.17 0.31 -0.05 -0.55 8.24 8.11 3hd6A1 VAL 142 HA 0.11 0.24 0.61 -0.75 4.13 4.34 3hd6A1 VAL 142 HB 0.14 -0.05 0.02 -0.04 2.12 2.19 3hd6A1 VAL 142 HG13 0.08 0.02 -0.11 -0.04 0.97 0.92 3hd6A1 VAL 142 HG23 0.28 0.01 -0.08 -0.04 0.95 1.12 3hd6A1 LEU 143 H 0.10 0.27 -0.20 -0.55 8.37 7.99 3hd6A1 LEU 143 HA 0.20 -0.08 0.36 -0.75 4.35 4.07 3hd6A1 LEU 143 HB2 -0.29 0.12 0.04 -0.04 1.64 1.47 3hd6A1 LEU 143 HB3 0.06 -0.01 0.05 -0.04 1.64 1.70 3hd6A1 LEU 143 HG 0.08 -0.03 -0.23 -0.04 1.64 1.42 3hd6A1 LEU 143 HD13 -0.21 -0.02 -0.02 -0.04 0.93 0.63 3hd6A1 LEU 143 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 3hd6A1 GLY 144 H 0.24 0.11 0.19 -0.55 8.43 8.43 3hd6A1 GLY 144 HA2 -1.42 -0.07 0.38 -0.51 4.01 2.38 3hd6A1 GLY 144 HA3 -0.42 0.18 0.57 -0.51 4.01 3.83 3hd6A1 LYS 145 H -0.00 0.44 -0.04 -0.55 8.42 8.26 3hd6A1 LYS 145 HA -0.18 0.13 0.83 -0.75 4.32 4.34 3hd6A1 LYS 145 HB2 -0.01 0.15 -0.00 -0.04 1.87 1.96 3hd6A1 LYS 145 HB3 -0.08 0.03 0.10 -0.04 1.79 1.80 3hd6A1 LYS 145 HG2 -0.35 -0.04 -0.12 -0.04 1.46 0.91 3hd6A1 LYS 145 HG3 -0.37 -0.06 -0.34 -0.04 1.46 0.65 3hd6A1 LYS 145 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 3hd6A1 LYS 145 HD3 0.10 -0.08 -0.07 -0.04 1.68 1.59 3hd6A1 LYS 145 HE2 0.13 0.08 -0.19 -0.04 2.99 2.97 3hd6A1 LYS 145 HE3 0.06 0.00 -0.01 -0.04 2.99 3.01 3hd6A1 VAL 146 H 0.19 0.01 0.09 -0.55 8.24 7.97 3hd6A1 VAL 146 HA 0.11 0.24 0.97 -0.75 4.13 4.70 3hd6A1 VAL 146 HB 0.06 -0.05 0.02 -0.04 2.12 2.10 3hd6A1 VAL 146 HG13 0.08 0.04 -0.18 -0.04 0.97 0.87 3hd6A1 VAL 146 HG23 0.21 -0.01 -0.15 -0.04 0.95 0.96 3hd6A1 SER 147 H 0.07 0.14 0.12 -0.55 8.46 8.24 3hd6A1 SER 147 HA -0.36 0.20 0.52 -0.75 4.49 4.10 3hd6A1 SER 147 HB2 -0.22 0.08 0.09 -0.04 3.95 3.86 3hd6A1 SER 147 HB3 0.14 0.13 -0.27 -0.04 3.93 3.88 3hd6A1 PRO 148 HA -0.69 0.08 0.48 -0.51 4.44 3.81 3hd6A1 PRO 148 HB2 -0.58 0.04 0.01 -0.04 2.28 1.70 3hd6A1 PRO 148 HB3 -1.56 0.04 0.13 -0.04 2.02 0.58 3hd6A1 PRO 148 HG2 -0.51 0.02 0.11 -0.04 2.03 1.61 3hd6A1 PRO 148 HG3 -0.77 0.09 0.10 -0.04 2.03 1.42 3hd6A1 PRO 148 HD2 -1.07 0.20 0.25 -0.04 3.68 3.01 3hd6A1 PRO 148 HD3 -1.31 0.16 0.19 -0.04 3.65 2.65 3hd6A1 ILE 149 H -0.27 0.20 -0.22 -0.55 8.25 7.42 3hd6A1 ILE 149 HA -0.23 0.08 0.51 -0.75 4.18 3.79 3hd6A1 ILE 149 HB 0.01 0.17 0.10 -0.04 1.89 2.13 3hd6A1 ILE 149 HG12 -0.09 0.00 -0.05 -0.04 1.49 1.31 3hd6A1 ILE 149 HG13 -0.13 -0.07 0.02 -0.04 1.21 0.99 3hd6A1 ILE 149 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 3hd6A1 ILE 149 HD13 0.09 0.03 -0.13 -0.04 0.88 0.83 3hd6A1 GLN 150 H -0.14 0.13 -0.19 -0.55 8.47 7.73 3hd6A1 GLN 150 HA -0.39 0.09 0.44 -0.75 4.36 3.74 3hd6A1 GLN 150 HB2 -0.05 0.05 0.12 -0.04 2.15 2.23 3hd6A1 GLN 150 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 3hd6A1 GLN 150 HG2 -0.07 0.12 0.11 -0.04 2.40 2.51 3hd6A1 GLN 150 HG3 0.09 -0.08 0.06 -0.04 2.39 2.41 3hd6A1 GLN 150 HE21 0.12 0.06 0.07 -0.04 6.97 7.17 3hd6A1 GLN 150 HE22 0.22 0.40 0.14 -0.04 7.69 8.41 3hd6A1 LEU 151 H -0.20 0.40 -0.29 -0.55 8.37 7.73 3hd6A1 LEU 151 HA -0.09 0.04 0.38 -0.75 4.35 3.93 3hd6A1 LEU 151 HB2 -0.30 0.07 0.10 -0.04 1.64 1.47 3hd6A1 LEU 151 HB3 -0.28 -0.03 -0.03 -0.04 1.64 1.27 3hd6A1 LEU 151 HG -0.12 0.09 -0.13 -0.04 1.64 1.44 3hd6A1 LEU 151 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.45 3hd6A1 LEU 151 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.57 3hd6A1 LEU 152 H -0.22 0.48 -0.18 -0.55 8.37 7.90 3hd6A1 LEU 152 HA -0.06 0.01 0.47 -0.75 4.35 4.02 3hd6A1 LEU 152 HB2 -0.28 0.09 0.16 -0.04 1.64 1.56 3hd6A1 LEU 152 HB3 -0.42 -0.03 -0.01 -0.04 1.64 1.15 3hd6A1 LEU 152 HG -0.22 0.10 0.05 -0.04 1.64 1.52 3hd6A1 LEU 152 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.54 3hd6A1 LEU 152 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.61 3hd6A1 ILE 153 H -0.23 0.55 -0.14 -0.55 8.25 7.89 3hd6A1 ILE 153 HA -0.11 0.01 0.45 -0.75 4.18 3.78 3hd6A1 ILE 153 HB -0.31 0.11 0.13 -0.04 1.89 1.78 3hd6A1 ILE 153 HG12 -0.40 -0.05 0.01 -0.04 1.49 1.01 3hd6A1 ILE 153 HG13 -0.43 0.07 0.06 -0.04 1.21 0.87 3hd6A1 ILE 153 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.82 3hd6A1 ILE 153 HD13 -1.40 -0.01 -0.10 -0.04 0.88 -0.67 3hd6A1 MET 154 H 0.00 0.74 -0.10 -0.55 8.47 8.56 3hd6A1 MET 154 HA 0.30 0.00 0.44 -0.75 4.52 4.51 3hd6A1 MET 154 HB2 0.08 0.13 0.08 -0.04 2.15 2.40 3hd6A1 MET 154 HB3 0.10 0.06 0.09 -0.04 2.03 2.24 3hd6A1 MET 154 HG2 0.40 -0.08 -0.13 -0.04 2.63 2.79 3hd6A1 MET 154 HG3 0.31 -0.00 -0.03 -0.04 2.56 2.80 3hd6A1 MET 154 HE3 0.16 -0.01 -0.11 -0.04 2.10 2.09 3hd6A1 THR 155 H 0.12 0.69 -0.16 -0.55 8.28 8.38 3hd6A1 THR 155 HA 0.14 -0.05 0.37 -0.75 4.39 4.09 3hd6A1 THR 155 HB 0.35 0.11 0.19 -0.04 4.32 4.92 3hd6A1 THR 155 HG23 0.14 0.00 -0.02 -0.04 1.22 1.30 3hd6A1 PHE 156 H 0.35 0.63 -0.14 -0.55 8.34 8.63 3hd6A1 PHE 156 HA 0.25 -0.04 0.33 -0.75 4.62 4.41 3hd6A1 PHE 156 HB2 -0.15 0.01 0.12 -0.04 3.15 3.09 3hd6A1 PHE 156 HB3 -0.25 0.16 0.20 -0.04 3.06 3.13 3hd6A1 PHE 156 HD2 -1.20 0.01 -0.04 -0.04 7.28 6.01 3hd6A1 PHE 156 HE2 -0.88 -0.01 -0.04 -0.04 7.38 6.41 3hd6A1 PHE 156 HZ -0.15 -0.00 -0.04 -0.04 7.32 7.09 3hd6A1 PHE 157 H 0.34 0.52 -0.13 -0.55 8.34 8.51 3hd6A1 PHE 157 HA 0.02 0.03 0.45 -0.75 4.62 4.37 3hd6A1 PHE 157 HB2 0.23 0.11 0.12 -0.04 3.15 3.57 3hd6A1 PHE 157 HB3 0.20 -0.05 -0.00 -0.04 3.06 3.17 3hd6A1 PHE 157 HD2 0.18 0.09 0.00 -0.04 7.28 7.52 3hd6A1 PHE 157 HE2 0.17 -0.02 -0.03 -0.04 7.38 7.46 3hd6A1 PHE 157 HZ 0.17 -0.01 -0.03 -0.04 7.32 7.41 3hd6A1 GLN 158 H 0.22 0.76 -0.04 -0.55 8.47 8.87 3hd6A1 GLN 158 HA -0.17 0.00 0.40 -0.75 4.36 3.84 3hd6A1 GLN 158 HB2 -0.17 0.06 0.05 -0.04 2.15 2.05 3hd6A1 GLN 158 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 3hd6A1 GLN 158 HG2 -0.00 -0.04 -0.17 -0.04 2.40 2.15 3hd6A1 GLN 158 HG3 -1.09 -0.02 -0.03 -0.04 2.39 1.21 3hd6A1 GLN 158 HE21 0.02 0.21 -0.14 -0.04 6.97 7.02 3hd6A1 GLN 158 HE22 -0.01 -0.04 -0.21 -0.04 7.69 7.39 3hd6A1 VAL 159 H 0.10 0.72 -0.06 -0.55 8.24 8.45 3hd6A1 VAL 159 HA -0.05 0.00 0.44 -0.75 4.13 3.76 3hd6A1 VAL 159 HB 0.13 0.17 0.06 -0.04 2.12 2.44 3hd6A1 VAL 159 HG13 -0.43 -0.03 -0.25 -0.04 0.97 0.21 3hd6A1 VAL 159 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 3hd6A1 THR 160 H 0.04 0.39 -0.28 -0.55 8.28 7.88 3hd6A1 THR 160 HA -0.14 0.00 0.37 -0.75 4.39 3.87 3hd6A1 THR 160 HB 0.09 0.17 0.18 -0.04 4.32 4.71 3hd6A1 THR 160 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.15 3hd6A1 LEU 161 H 0.10 0.57 -0.10 -0.55 8.37 8.39 3hd6A1 LEU 161 HA 0.06 -0.01 0.41 -0.75 4.35 4.06 3hd6A1 LEU 161 HB2 0.19 0.09 0.15 -0.04 1.64 2.03 3hd6A1 LEU 161 HB3 0.28 -0.05 -0.03 -0.04 1.64 1.80 3hd6A1 LEU 161 HG 0.20 0.09 0.07 -0.04 1.64 1.96 3hd6A1 LEU 161 HD13 0.27 -0.01 -0.06 -0.04 0.93 1.09 3hd6A1 LEU 161 HD23 0.17 -0.01 0.03 -0.04 0.89 1.04 3hd6A1 PHE 162 H 0.07 0.81 -0.06 -0.55 8.34 8.61 3hd6A1 PHE 162 HA -0.96 -0.02 0.48 -0.75 4.62 3.37 3hd6A1 PHE 162 HB2 -0.12 0.03 0.11 -0.04 3.15 3.14 3hd6A1 PHE 162 HB3 -0.16 0.12 0.17 -0.04 3.06 3.14 3hd6A1 PHE 162 HD2 -0.12 0.04 -0.12 -0.04 7.28 7.04 3hd6A1 PHE 162 HE2 -0.06 -0.02 -0.19 -0.04 7.38 7.07 3hd6A1 PHE 162 HZ -0.08 -0.05 -0.20 -0.04 7.32 6.95 3hd6A1 ALA 163 H 0.03 0.60 -0.23 -0.55 8.40 8.25 3hd6A1 ALA 163 HA -0.03 -0.02 0.35 -0.75 4.34 3.88 3hd6A1 ALA 163 HB3 0.05 0.05 -0.03 -0.04 1.41 1.43 3hd6A1 VAL 164 H -0.07 0.53 -0.11 -0.55 8.24 8.03 3hd6A1 VAL 164 HA -0.28 0.05 0.48 -0.75 4.13 3.63 3hd6A1 VAL 164 HB -0.02 0.08 0.15 -0.04 2.12 2.29 3hd6A1 VAL 164 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 3hd6A1 VAL 164 HG23 0.14 0.06 0.03 -0.04 0.95 1.13 3hd6A1 ASN 165 H -0.27 0.70 -0.05 -0.55 8.53 8.36 3hd6A1 ASN 165 HA -0.16 -0.00 0.48 -0.75 4.76 4.32 3hd6A1 ASN 165 HB2 -0.31 0.06 0.10 -0.04 2.88 2.69 3hd6A1 ASN 165 HB3 -0.67 0.09 0.15 -0.04 2.79 2.32 3hd6A1 ASN 165 HD21 -0.12 -0.07 -0.12 -0.04 7.03 6.67 3hd6A1 ASN 165 HD22 -0.47 0.07 -0.10 -0.04 7.74 7.19 3hd6A1 GLU 166 H -0.54 0.79 -0.05 -0.55 8.60 8.25 3hd6A1 GLU 166 HA -0.34 -0.08 0.45 -0.75 4.29 3.56 3hd6A1 GLU 166 HB2 -0.82 0.06 0.11 -0.04 2.09 1.40 3hd6A1 GLU 166 HB3 -0.33 0.16 0.13 -0.04 1.99 1.91 3hd6A1 GLU 166 HG2 -0.13 0.00 -0.16 -0.04 2.34 2.02 3hd6A1 GLU 166 HG3 -0.22 -0.10 0.03 -0.04 2.34 2.01 3hd6A1 PHE 167 H -0.27 0.53 -0.26 -0.55 8.34 7.78 3hd6A1 PHE 167 HA -0.31 0.01 0.46 -0.75 4.62 4.03 3hd6A1 PHE 167 HB2 -1.25 0.10 0.15 -0.04 3.15 2.11 3hd6A1 PHE 167 HB3 -0.70 0.10 0.20 -0.04 3.06 2.62 3hd6A1 PHE 167 HD2 -0.25 0.04 -0.04 -0.04 7.28 6.98 3hd6A1 PHE 167 HE2 -0.02 0.03 0.00 -0.04 7.38 7.36 3hd6A1 PHE 167 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 3hd6A1 ILE 168 H -0.10 0.62 -0.07 -0.55 8.25 8.14 3hd6A1 ILE 168 HA -0.14 -0.01 0.43 -0.75 4.18 3.71 3hd6A1 ILE 168 HB -0.08 0.10 0.17 -0.04 1.89 2.04 3hd6A1 ILE 168 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 3hd6A1 ILE 168 HG13 0.05 0.14 0.11 -0.04 1.21 1.47 3hd6A1 ILE 168 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3hd6A1 ILE 168 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 3hd6A1 LEU 169 H -0.16 0.58 -0.17 -0.55 8.37 8.07 3hd6A1 LEU 169 HA -0.06 0.01 0.34 -0.75 4.35 3.89 3hd6A1 LEU 169 HB2 -0.15 0.15 0.15 -0.04 1.64 1.75 3hd6A1 LEU 169 HB3 -0.09 -0.02 -0.08 -0.04 1.64 1.41 3hd6A1 LEU 169 HG -0.03 -0.07 0.03 -0.04 1.64 1.53 3hd6A1 LEU 169 HD13 -0.06 0.06 -0.02 -0.04 0.93 0.87 3hd6A1 LEU 169 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.66 3hd6A1 LEU 170 H -0.17 0.68 0.05 -0.55 8.37 8.38 3hd6A1 LEU 170 HA -0.08 0.17 0.35 -0.75 4.35 4.03 3hd6A1 LEU 170 HB2 -0.12 0.20 0.16 -0.04 1.64 1.84 3hd6A1 LEU 170 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 3hd6A1 LEU 170 HG -0.02 0.01 0.02 -0.04 1.64 1.61 3hd6A1 LEU 170 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3hd6A1 LEU 170 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3hd6A1 ASN 171 H -0.37 0.41 -0.03 -0.55 8.53 8.00 3hd6A1 ASN 171 HA -0.21 0.13 0.73 -0.75 4.76 4.66 3hd6A1 ASN 171 HB2 -1.32 0.18 0.21 -0.04 2.88 1.91 3hd6A1 ASN 171 HB3 -0.54 -0.04 0.04 -0.04 2.79 2.21 3hd6A1 ASN 171 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 3hd6A1 ASN 171 HD22 -0.10 -0.01 0.03 -0.04 7.74 7.61 3hd6A1 LEU 172 H -0.40 0.35 0.11 -0.55 8.37 7.88 3hd6A1 LEU 172 HA -0.14 0.07 0.50 -0.75 4.35 4.03 3hd6A1 LEU 172 HB2 -0.10 0.17 0.22 -0.04 1.64 1.89 3hd6A1 LEU 172 HB3 -0.04 -0.06 0.07 -0.04 1.64 1.57 3hd6A1 LEU 172 HG -0.47 0.08 0.03 -0.04 1.64 1.23 3hd6A1 LEU 172 HD13 0.09 -0.02 0.01 -0.04 0.93 0.96 3hd6A1 LEU 172 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 3hd6A1 LEU 173 H -0.07 0.44 0.04 -0.55 8.37 8.24 3hd6A1 LEU 173 HA 0.19 0.11 0.71 -0.75 4.35 4.61 3hd6A1 LEU 173 HB2 0.05 0.09 0.16 -0.04 1.64 1.90 3hd6A1 LEU 173 HB3 0.28 -0.05 0.09 -0.04 1.64 1.92 3hd6A1 LEU 173 HG 0.04 0.08 -0.07 -0.04 1.64 1.65 3hd6A1 LEU 173 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.75 3hd6A1 LEU 173 HD23 0.18 -0.00 -0.06 -0.04 0.89 0.96 3hd6A1 LYS 174 H -0.08 0.09 -0.56 -0.55 8.42 7.31 3hd6A1 LYS 174 HA -0.08 0.25 0.26 -0.75 4.32 4.00 3hd6A1 LYS 174 HB2 -0.14 0.08 -0.02 -0.04 1.87 1.74 3hd6A1 LYS 174 HB3 -0.10 -0.09 0.15 -0.04 1.79 1.71 3hd6A1 LYS 174 HG2 -0.10 0.06 -0.37 -0.04 1.46 1.00 3hd6A1 LYS 174 HG3 -0.11 -0.10 -0.07 -0.04 1.46 1.14 3hd6A1 LYS 174 HD2 -0.09 -0.10 0.06 -0.04 1.69 1.51 3hd6A1 LYS 174 HD3 -0.10 0.20 0.03 -0.04 1.68 1.76 3hd6A1 LYS 174 HE2 -0.08 0.07 0.05 -0.04 2.99 2.99 3hd6A1 LYS 174 HE3 -0.07 -0.14 0.03 -0.04 2.99 2.76 3hd6A1 VAL 175 H -0.03 0.54 -0.14 -0.55 8.24 8.06 3hd6A1 VAL 175 HA -0.01 0.08 0.50 -0.75 4.13 3.95 3hd6A1 VAL 175 HB -0.02 -0.02 -0.12 -0.04 2.12 1.93 3hd6A1 VAL 175 HG13 -0.01 -0.06 -0.25 -0.04 0.97 0.61 3hd6A1 VAL 175 HG23 0.06 -0.03 -0.18 -0.04 0.95 0.76 3hd6A1 LYS 176 H -0.01 0.17 0.15 -0.55 8.42 8.18 3hd6A1 LYS 176 HA 0.02 0.16 0.85 -0.75 4.32 4.60 3hd6A1 LYS 176 HB2 0.01 0.01 0.14 -0.04 1.87 2.00 3hd6A1 LYS 176 HB3 0.04 -0.07 0.06 -0.04 1.79 1.77 3hd6A1 LYS 176 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 3hd6A1 LYS 176 HG3 -0.01 0.11 -0.11 -0.04 1.46 1.41 3hd6A1 LYS 176 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 3hd6A1 LYS 176 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 3hd6A1 LYS 176 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 3hd6A1 LYS 176 HE3 -0.03 0.09 0.01 -0.04 2.99 3.02 3hd6A1 ASP 177 H 0.00 0.25 -0.06 -0.55 8.40 8.04 3hd6A1 ASP 177 HA 0.01 0.07 0.47 -0.75 4.63 4.43 3hd6A1 ASP 177 HB2 -0.01 0.20 -0.24 -0.04 2.71 2.63 3hd6A1 ASP 177 HB3 -0.04 0.08 0.06 -0.04 2.70 2.76 3hd6A1 ALA 178 H 0.01 0.26 0.11 -0.55 8.40 8.22 3hd6A1 ALA 178 HA -0.10 0.08 0.24 -0.75 4.34 3.81 3hd6A1 ALA 178 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 3hd6A1 GLY 179 H 0.03 0.35 -0.11 -0.55 8.43 8.14 3hd6A1 GLY 179 HA2 -0.07 0.27 0.58 -0.51 4.01 4.28 3hd6A1 GLY 179 HA3 0.19 0.02 0.36 -0.51 4.01 4.07 3hd6A1 GLY 180 H -0.02 0.27 -0.53 -0.55 8.43 7.61 3hd6A1 GLY 180 HA2 0.01 -0.01 0.24 -0.51 4.01 3.75 3hd6A1 GLY 180 HA3 0.02 0.17 0.17 -0.51 4.01 3.86 3hd6A1 SER 181 H 0.18 0.04 -0.24 -0.55 8.46 7.90 3hd6A1 SER 181 HA 0.41 0.17 0.45 -0.75 4.49 4.76 3hd6A1 SER 181 HB2 0.12 -0.06 -0.04 -0.04 3.95 3.93 3hd6A1 SER 181 HB3 0.14 0.19 0.13 -0.04 3.93 4.35 3hd6A1 MET 182 H 0.11 0.00 -0.25 -0.55 8.47 7.78 3hd6A1 MET 182 HA 0.16 0.16 0.72 -0.75 4.52 4.80 3hd6A1 MET 182 HB2 0.03 -0.04 0.02 -0.04 2.15 2.13 3hd6A1 MET 182 HB3 0.06 0.11 -0.10 -0.04 2.03 2.05 3hd6A1 MET 182 HG2 0.08 0.05 -0.05 -0.04 2.63 2.67 3hd6A1 MET 182 HG3 0.07 -0.11 -0.05 -0.04 2.56 2.43 3hd6A1 MET 182 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 3hd6A1 THR 183 H 0.03 -0.00 -0.08 -0.55 8.28 7.67 3hd6A1 THR 183 HA -0.13 0.12 0.12 -0.75 4.39 3.74 3hd6A1 THR 183 HB -0.50 0.09 0.00 -0.04 4.32 3.87 3hd6A1 THR 183 HG23 -0.20 0.01 -0.04 -0.04 1.22 0.94 3hd6A1 ILE 184 H 0.14 0.29 -0.20 -0.55 8.25 7.93 3hd6A1 ILE 184 HA 0.36 0.20 0.83 -0.75 4.18 4.82 3hd6A1 ILE 184 HB -0.09 0.12 0.14 -0.04 1.89 2.02 3hd6A1 ILE 184 HG12 0.23 0.15 -0.14 -0.04 1.49 1.68 3hd6A1 ILE 184 HG13 0.15 -0.17 -0.18 -0.04 1.21 0.96 3hd6A1 ILE 184 HG23 -0.11 -0.01 -0.25 -0.04 0.93 0.52 3hd6A1 ILE 184 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.67 3hd6A1 HIS 185 H 0.19 0.47 0.06 -0.55 8.41 8.58 3hd6A1 HIS 185 HA 0.22 0.04 0.33 -0.75 4.63 4.47 3hd6A1 HIS 185 HB2 0.26 0.09 0.27 -0.04 3.26 3.84 3hd6A1 HIS 185 HB3 0.33 0.06 0.12 -0.04 3.20 3.67 3hd6A1 HIS 185 HD2 0.34 -0.02 -0.29 -0.04 6.97 6.96 3hd6A1 HIS 185 HE1 0.42 0.01 -0.10 -0.04 7.75 8.03 3hd6A1 THR 186 H 0.31 0.58 0.13 -0.55 8.28 8.75 3hd6A1 THR 186 HA 0.32 0.03 0.47 -0.75 4.39 4.46 3hd6A1 THR 186 HB 0.23 0.07 0.18 -0.04 4.32 4.76 3hd6A1 THR 186 HG23 0.26 -0.01 -0.10 -0.04 1.22 1.33 3hd6A1 PHE 187 H 0.33 0.39 -0.42 -0.55 8.34 8.09 3hd6A1 PHE 187 HA 0.17 0.03 0.25 -0.75 4.62 4.32 3hd6A1 PHE 187 HB2 0.04 -0.01 0.01 -0.04 3.15 3.15 3hd6A1 PHE 187 HB3 0.11 0.15 -0.18 -0.04 3.06 3.10 3hd6A1 PHE 187 HD2 0.13 0.06 -0.05 -0.04 7.28 7.38 3hd6A1 PHE 187 HE2 0.00 0.00 -0.19 -0.04 7.38 7.16 3hd6A1 PHE 187 HZ -0.19 -0.04 -0.14 -0.04 7.32 6.91 3hd6A1 GLY 188 H 0.25 0.57 -0.25 -0.55 8.43 8.45 3hd6A1 GLY 188 HA2 -0.10 -0.01 0.37 -0.51 4.01 3.76 3hd6A1 GLY 188 HA3 0.05 0.16 0.40 -0.51 4.01 4.11 3hd6A1 ALA 189 H 0.06 0.62 -0.36 -0.55 8.40 8.18 3hd6A1 ALA 189 HA -0.04 -0.01 0.18 -0.75 4.34 3.72 3hd6A1 ALA 189 HB3 -0.19 -0.02 -0.11 -0.04 1.41 1.05 3hd6A1 TYR 190 H 0.02 0.59 -0.10 -0.55 8.29 8.26 3hd6A1 TYR 190 HA 0.04 0.00 0.40 -0.75 4.56 4.24 3hd6A1 TYR 190 HB2 0.05 0.16 0.09 -0.04 3.06 3.32 3hd6A1 TYR 190 HB3 0.04 -0.00 0.01 -0.04 2.98 2.99 3hd6A1 TYR 190 HD2 0.06 0.13 0.02 -0.04 7.15 7.33 3hd6A1 TYR 190 HE2 0.06 0.08 -0.04 -0.04 6.85 6.91 3hd6A1 PHE 191 H 0.03 0.55 -0.17 -0.55 8.34 8.19 3hd6A1 PHE 191 HA -0.07 0.20 0.61 -0.75 4.62 4.61 3hd6A1 PHE 191 HB2 -0.62 0.01 0.12 -0.04 3.15 2.63 3hd6A1 PHE 191 HB3 -0.38 0.06 0.14 -0.04 3.06 2.84 3hd6A1 PHE 191 HD2 -0.06 0.04 -0.09 -0.04 7.28 7.13 3hd6A1 PHE 191 HE2 0.07 0.01 -0.25 -0.04 7.38 7.17 3hd6A1 PHE 191 HZ 0.11 -0.00 -0.08 -0.04 7.32 7.30 3hd6A1 GLY 192 H 0.11 0.66 -0.07 -0.55 8.43 8.59 3hd6A1 GLY 192 HA2 0.00 -0.00 0.41 -0.51 4.01 3.90 3hd6A1 GLY 192 HA3 0.06 0.06 0.39 -0.51 4.01 4.01 3hd6A1 LEU 193 H -0.03 0.59 -0.19 -0.55 8.37 8.19 3hd6A1 LEU 193 HA 0.02 0.02 0.38 -0.75 4.35 4.01 3hd6A1 LEU 193 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 3hd6A1 LEU 193 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 3hd6A1 LEU 193 HG -0.06 0.08 -0.01 -0.04 1.64 1.62 3hd6A1 LEU 193 HD13 -0.25 -0.05 -0.21 -0.04 0.93 0.38 3hd6A1 LEU 193 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.72 3hd6A1 THR 194 H -0.02 0.54 -0.18 -0.55 8.28 8.07 3hd6A1 THR 194 HA -0.00 0.03 0.59 -0.75 4.39 4.25 3hd6A1 THR 194 HB -0.14 0.10 0.22 -0.04 4.32 4.46 3hd6A1 THR 194 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.03 3hd6A1 VAL 195 H -0.25 0.62 -0.09 -0.55 8.24 7.97 3hd6A1 VAL 195 HA -0.15 0.06 0.43 -0.75 4.13 3.73 3hd6A1 VAL 195 HB -0.19 0.09 0.14 -0.04 2.12 2.12 3hd6A1 VAL 195 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.70 3hd6A1 VAL 195 HG23 -0.61 0.01 0.03 -0.04 0.95 0.35 3hd6A1 THR 196 H -0.02 0.53 -0.14 -0.55 8.28 8.09 3hd6A1 THR 196 HA 0.04 0.03 0.29 -0.75 4.39 4.00 3hd6A1 THR 196 HB 0.05 -0.02 -0.01 -0.04 4.32 4.31 3hd6A1 THR 196 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.11 3hd6A1 ARG 197 H 0.02 0.44 -0.27 -0.55 8.46 8.10 3hd6A1 ARG 197 HA 0.09 0.14 0.58 -0.75 4.34 4.40 3hd6A1 ARG 197 HB2 0.04 -0.03 0.12 -0.04 1.90 1.98 3hd6A1 ARG 197 HB3 0.02 0.08 0.19 -0.04 1.80 2.05 3hd6A1 ARG 197 HG2 0.01 -0.09 -0.01 -0.04 1.67 1.54 3hd6A1 ARG 197 HG3 0.01 -0.03 -0.21 -0.04 1.67 1.39 3hd6A1 ARG 197 HD2 0.02 0.07 0.17 -0.04 3.22 3.44 3hd6A1 ARG 197 HD3 0.02 0.08 -0.06 -0.04 3.22 3.21 3hd6A1 ILE 198 H 0.00 0.50 -0.10 -0.55 8.25 8.10 3hd6A1 ILE 198 HA 0.01 -0.01 0.48 -0.75 4.18 3.91 3hd6A1 ILE 198 HB -0.02 0.11 0.15 -0.04 1.89 2.09 3hd6A1 ILE 198 HG12 -0.02 0.13 0.07 -0.04 1.49 1.64 3hd6A1 ILE 198 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.17 3hd6A1 ILE 198 HG23 -0.01 -0.04 -0.23 -0.04 0.93 0.61 3hd6A1 ILE 198 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 3hd6A1 LEU 199 H 0.03 0.43 -0.27 -0.55 8.37 8.02 3hd6A1 LEU 199 HA 0.02 0.09 0.58 -0.75 4.35 4.29 3hd6A1 LEU 199 HB2 0.03 0.01 0.08 -0.04 1.64 1.71 3hd6A1 LEU 199 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 3hd6A1 LEU 199 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 3hd6A1 LEU 199 HD13 0.03 -0.05 -0.10 -0.04 0.93 0.77 3hd6A1 LEU 199 HD23 0.03 -0.01 -0.19 -0.04 0.89 0.68 3hd6A1 TYR 200 H 0.16 0.38 -0.64 -0.55 8.29 7.63 3hd6A1 TYR 200 HA 0.02 -0.06 0.41 -0.75 4.56 4.18 3hd6A1 TYR 200 HB2 0.02 0.25 0.27 -0.04 3.06 3.56 3hd6A1 TYR 200 HB3 -0.02 -0.04 0.12 -0.04 2.98 3.00 3hd6A1 TYR 200 HD2 0.00 0.02 -0.05 -0.04 7.15 7.07 3hd6A1 TYR 200 HE2 0.03 -0.05 -0.07 -0.04 6.85 6.73 3hd6A1 ARG 201 H -0.44 0.13 0.18 -0.55 8.46 7.78 3hd6A1 ARG 201 HA -0.28 0.17 0.96 -0.75 4.34 4.43 3hd6A1 ARG 201 HB2 -0.17 -0.02 0.20 -0.04 1.90 1.87 3hd6A1 ARG 201 HB3 -0.16 -0.20 0.01 -0.04 1.80 1.42 3hd6A1 ARG 201 HG2 -0.12 -0.02 -0.01 -0.04 1.67 1.48 3hd6A1 ARG 201 HG3 -0.10 0.37 -0.09 -0.04 1.67 1.82 3hd6A1 ARG 201 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.09 3hd6A1 ARG 201 HD3 -0.10 -0.13 -0.03 -0.04 3.22 2.91 3hd6A1 ARG 202 H -0.28 0.24 0.14 -0.55 8.46 8.01 3hd6A1 ARG 202 HA -0.29 0.14 0.28 -0.75 4.34 3.71 3hd6A1 ARG 202 HB2 -0.04 0.08 0.13 -0.04 1.90 2.04 3hd6A1 ARG 202 HB3 -0.04 -0.04 0.07 -0.04 1.80 1.74 3hd6A1 ARG 202 HG2 0.05 -0.03 0.01 -0.04 1.67 1.65 3hd6A1 ARG 202 HG3 0.16 0.05 0.07 -0.04 1.67 1.91 3hd6A1 ARG 202 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 3hd6A1 ARG 202 HD3 0.06 0.05 0.03 -0.04 3.22 3.31 3hd6A1 ASN 203 H -0.11 0.08 -0.24 -0.55 8.53 7.72 3hd6A1 ASN 203 HA -0.01 0.23 0.84 -0.75 4.76 5.07 3hd6A1 ASN 203 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.88 3hd6A1 ASN 203 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 3hd6A1 ASN 203 HD21 0.02 0.05 -0.02 -0.04 7.03 7.03 3hd6A1 ASN 203 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 3hd6A1 LEU 204 H -0.08 0.49 -0.29 -0.55 8.37 7.94 3hd6A1 LEU 204 HA -0.00 0.16 0.40 -0.75 4.35 4.15 3hd6A1 LEU 204 HB2 -0.06 0.10 0.14 -0.04 1.64 1.78 3hd6A1 LEU 204 HB3 0.02 0.03 0.06 -0.04 1.64 1.70 3hd6A1 LEU 204 HG 0.19 -0.06 -0.09 -0.04 1.64 1.64 3hd6A1 LEU 204 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 3hd6A1 LEU 204 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 3hd6A1 GLU 205 H 0.03 0.15 -0.28 -0.55 8.60 7.95 3hd6A1 GLU 205 HA 0.06 0.06 0.43 -0.75 4.29 4.08 3hd6A1 GLU 205 HB2 0.04 0.00 0.08 -0.04 2.09 2.16 3hd6A1 GLU 205 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 3hd6A1 GLU 205 HG2 0.03 0.01 -0.00 -0.04 2.34 2.33 3hd6A1 GLU 205 HG3 0.03 0.03 -0.18 -0.04 2.34 2.17 3hd6A1 GLN 206 H 0.03 0.47 -0.39 -0.55 8.47 8.03 3hd6A1 GLN 206 HA 0.04 0.02 0.48 -0.75 4.36 4.14 3hd6A1 GLN 206 HB2 0.03 0.16 -0.13 -0.04 2.15 2.18 3hd6A1 GLN 206 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 3hd6A1 GLN 206 HG2 0.03 -0.03 0.03 -0.04 2.40 2.40 3hd6A1 GLN 206 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 3hd6A1 GLN 206 HE21 0.04 -0.03 0.01 -0.04 6.97 6.96 3hd6A1 GLN 206 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 3hd6A1 SER 207 H 0.08 0.62 -0.23 -0.55 8.46 8.38 3hd6A1 SER 207 HA 0.09 0.19 0.84 -0.75 4.49 4.86 3hd6A1 SER 207 HB2 0.19 0.13 0.08 -0.04 3.95 4.32 3hd6A1 SER 207 HB3 0.27 0.06 0.05 -0.04 3.93 4.27 3hd6A1 LYS 208 H 0.07 0.51 -0.21 -0.55 8.42 8.24 3hd6A1 LYS 208 HA 0.02 0.05 0.15 -0.75 4.32 3.78 3hd6A1 LYS 208 HB2 0.05 0.06 0.23 -0.04 1.87 2.17 3hd6A1 LYS 208 HB3 0.02 0.00 0.05 -0.04 1.79 1.83 3hd6A1 LYS 208 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 3hd6A1 LYS 208 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 3hd6A1 LYS 208 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 3hd6A1 LYS 208 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 3hd6A1 LYS 208 HE2 0.08 0.06 -0.21 -0.04 2.99 2.88 3hd6A1 LYS 208 HE3 0.06 -0.06 -0.12 -0.04 2.99 2.83 3hd6A1 GLU 209 H 0.04 0.16 -0.40 -0.55 8.60 7.85 3hd6A1 GLU 209 HA 0.01 0.08 0.48 -0.75 4.29 4.10 3hd6A1 GLU 209 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 3hd6A1 GLU 209 HB3 0.02 -0.01 0.05 -0.04 1.99 2.02 3hd6A1 GLU 209 HG2 0.04 0.05 -0.18 -0.04 2.34 2.21 3hd6A1 GLU 209 HG3 0.03 -0.04 -0.07 -0.04 2.34 2.22 3hd6A1 ARG 210 H 0.05 0.56 -0.20 -0.55 8.46 8.32 3hd6A1 ARG 210 HA -0.01 0.10 0.88 -0.75 4.34 4.56 3hd6A1 ARG 210 HB2 0.16 0.24 0.09 -0.04 1.90 2.34 3hd6A1 ARG 210 HB3 0.08 -0.02 0.19 -0.04 1.80 2.01 3hd6A1 ARG 210 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 3hd6A1 ARG 210 HG3 0.05 -0.06 -0.14 -0.04 1.67 1.48 3hd6A1 ARG 210 HD2 0.07 0.01 -0.01 -0.04 3.22 3.25 3hd6A1 ARG 210 HD3 0.05 -0.09 -0.02 -0.04 3.22 3.11 3hd6A1 GLN 211 H -0.12 0.28 -0.26 -0.55 8.47 7.82 3hd6A1 GLN 211 HA -0.69 0.05 0.52 -0.75 4.36 3.50 3hd6A1 GLN 211 HB2 -0.61 0.02 -0.00 -0.04 2.15 1.51 3hd6A1 GLN 211 HB3 -0.24 0.04 0.22 -0.04 2.02 2.00 3hd6A1 GLN 211 HG2 -0.36 0.00 -0.00 -0.04 2.40 2.00 3hd6A1 GLN 211 HG3 -1.54 -0.01 -0.03 -0.04 2.39 0.77 3hd6A1 GLN 211 HE21 0.04 -0.04 -0.08 -0.04 6.97 6.85 3hd6A1 GLN 211 HE22 -0.05 0.06 -0.02 -0.04 7.69 7.63 3hd6A1 ASN 212 H -0.15 0.57 0.05 -0.55 8.53 8.45 3hd6A1 ASN 212 HA 0.06 0.05 0.54 -0.75 4.76 4.66 3hd6A1 ASN 212 HB2 0.01 -0.10 0.11 -0.04 2.88 2.86 3hd6A1 ASN 212 HB3 -0.02 0.17 -0.17 -0.04 2.79 2.73 3hd6A1 ASN 212 HD21 -0.01 0.20 -0.12 -0.04 7.03 7.06 3hd6A1 ASN 212 HD22 -0.02 0.01 -0.15 -0.04 7.74 7.54 3hd6A1 SER 213 H 0.06 0.11 0.16 -0.55 8.46 8.25 3hd6A1 SER 213 HA 0.04 0.33 0.99 -0.75 4.49 5.10 3hd6A1 SER 213 HB2 0.10 0.01 0.13 -0.04 3.95 4.15 3hd6A1 SER 213 HB3 0.23 -0.00 -0.02 -0.04 3.93 4.10 3hd6A1 VAL 214 H 0.05 0.18 0.26 -0.55 8.24 8.18 3hd6A1 VAL 214 HA 0.06 0.27 0.62 -0.75 4.13 4.32 3hd6A1 VAL 214 HB 0.07 -0.09 0.21 -0.04 2.12 2.26 3hd6A1 VAL 214 HG13 0.03 0.05 0.04 -0.04 0.97 1.04 3hd6A1 VAL 214 HG23 0.06 -0.05 0.06 -0.04 0.95 0.97 3hd6A1 TYR 215 H 0.18 0.23 0.16 -0.55 8.29 8.31 3hd6A1 TYR 215 HA -0.01 0.09 0.28 -0.75 4.56 4.17 3hd6A1 TYR 215 HB2 -0.01 0.06 0.18 -0.04 3.06 3.25 3hd6A1 TYR 215 HB3 -0.01 -0.03 0.16 -0.04 2.98 3.06 3hd6A1 TYR 215 HD2 -0.03 -0.01 -0.01 -0.04 7.15 7.05 3hd6A1 TYR 215 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.78 3hd6A1 GLN 216 H 0.14 0.10 -0.08 -0.55 8.47 8.08 3hd6A1 GLN 216 HA -0.10 0.10 0.39 -0.75 4.36 3.99 3hd6A1 GLN 216 HB2 0.13 0.05 0.01 -0.04 2.15 2.31 3hd6A1 GLN 216 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 3hd6A1 GLN 216 HG2 0.09 0.08 0.04 -0.04 2.40 2.56 3hd6A1 GLN 216 HG3 0.17 -0.02 0.05 -0.04 2.39 2.54 3hd6A1 GLN 216 HE21 0.06 0.04 0.05 -0.04 6.97 7.08 3hd6A1 GLN 216 HE22 0.08 0.05 0.03 -0.04 7.69 7.81 3hd6A1 SER 217 H 0.09 0.10 -0.18 -0.55 8.46 7.93 3hd6A1 SER 217 HA 0.31 0.08 0.56 -0.75 4.49 4.69 3hd6A1 SER 217 HB2 0.08 0.38 0.04 -0.04 3.95 4.41 3hd6A1 SER 217 HB3 0.08 -0.08 0.10 -0.04 3.93 3.99 3hd6A1 ASP 218 H 0.01 0.38 -0.19 -0.55 8.40 8.05 3hd6A1 ASP 218 HA 0.06 0.08 0.54 -0.75 4.63 4.55 3hd6A1 ASP 218 HB2 -0.11 0.15 0.12 -0.04 2.71 2.83 3hd6A1 ASP 218 HB3 -0.10 -0.04 0.00 -0.04 2.70 2.52 3hd6A1 LEU 219 H -0.15 0.28 -0.16 -0.55 8.37 7.79 3hd6A1 LEU 219 HA -0.16 0.07 0.57 -0.75 4.35 4.07 3hd6A1 LEU 219 HB2 -0.30 0.09 0.18 -0.04 1.64 1.57 3hd6A1 LEU 219 HB3 -0.28 -0.01 0.01 -0.04 1.64 1.33 3hd6A1 LEU 219 HG -0.46 0.07 0.04 -0.04 1.64 1.25 3hd6A1 LEU 219 HD13 -0.28 -0.01 -0.01 -0.04 0.93 0.58 3hd6A1 LEU 219 HD23 -0.23 -0.00 -0.01 -0.04 0.89 0.62 3hd6A1 PHE 220 H 0.02 0.47 -0.07 -0.55 8.34 8.21 3hd6A1 PHE 220 HA -0.03 0.02 0.48 -0.75 4.62 4.34 3hd6A1 PHE 220 HB2 0.08 0.12 0.14 -0.04 3.15 3.46 3hd6A1 PHE 220 HB3 0.25 0.00 -0.03 -0.04 3.06 3.24 3hd6A1 PHE 220 HD2 0.02 0.01 -0.00 -0.04 7.28 7.26 3hd6A1 PHE 220 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 3hd6A1 PHE 220 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 3hd6A1 ALA 221 H 0.18 0.40 -0.36 -0.55 8.40 8.07 3hd6A1 ALA 221 HA 0.23 0.33 0.36 -0.75 4.34 4.50 3hd6A1 ALA 221 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 3hd6A1 MET 222 H 0.00 0.38 -0.32 -0.55 8.47 7.98 3hd6A1 MET 222 HA -0.03 0.00 0.44 -0.75 4.52 4.18 3hd6A1 MET 222 HB2 -0.09 0.18 0.13 -0.04 2.15 2.33 3hd6A1 MET 222 HB3 -0.10 -0.06 0.02 -0.04 2.03 1.85 3hd6A1 MET 222 HG2 -0.09 0.23 0.08 -0.04 2.63 2.80 3hd6A1 MET 222 HG3 -0.13 -0.06 0.00 -0.04 2.56 2.34 3hd6A1 MET 222 HE3 -0.17 -0.01 -0.03 -0.04 2.10 1.85 3hd6A1 ILE 223 H 0.02 0.40 -0.43 -0.55 8.25 7.69 3hd6A1 ILE 223 HA 0.03 0.00 0.49 -0.75 4.18 3.95 3hd6A1 ILE 223 HB -0.12 0.24 0.14 -0.04 1.89 2.10 3hd6A1 ILE 223 HG12 -0.08 -0.06 0.04 -0.04 1.49 1.34 3hd6A1 ILE 223 HG13 -0.08 0.13 0.12 -0.04 1.21 1.33 3hd6A1 ILE 223 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.61 3hd6A1 ILE 223 HD13 -0.21 -0.02 0.04 -0.04 0.88 0.65 3hd6A1 GLY 224 H 0.16 0.34 -0.28 -0.55 8.43 8.10 3hd6A1 GLY 224 HA2 0.20 0.06 0.49 -0.51 4.01 4.25 3hd6A1 GLY 224 HA3 0.18 0.05 0.33 -0.51 4.01 4.07 3hd6A1 THR 225 H 0.06 0.49 0.02 -0.55 8.28 8.30 3hd6A1 THR 225 HA 0.07 0.06 0.39 -0.75 4.39 4.15 3hd6A1 THR 225 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 3hd6A1 THR 225 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 3hd6A1 LEU 226 H -0.02 0.63 -0.22 -0.55 8.37 8.22 3hd6A1 LEU 226 HA -0.05 0.01 0.42 -0.75 4.35 3.98 3hd6A1 LEU 226 HB2 -0.17 0.14 0.15 -0.04 1.64 1.72 3hd6A1 LEU 226 HB3 -0.26 -0.07 0.03 -0.04 1.64 1.29 3hd6A1 LEU 226 HG -0.16 0.08 0.07 -0.04 1.64 1.59 3hd6A1 LEU 226 HD13 -0.18 -0.02 -0.03 -0.04 0.93 0.66 3hd6A1 LEU 226 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 3hd6A1 PHE 227 H 0.14 0.55 -0.16 -0.55 8.34 8.31 3hd6A1 PHE 227 HA -0.23 0.02 0.45 -0.75 4.62 4.10 3hd6A1 PHE 227 HB2 -0.03 0.17 0.06 -0.04 3.15 3.32 3hd6A1 PHE 227 HB3 -0.07 -0.07 -0.06 -0.04 3.06 2.81 3hd6A1 PHE 227 HD2 -0.33 0.15 0.02 -0.04 7.28 7.07 3hd6A1 PHE 227 HE2 -0.10 -0.02 -0.02 -0.04 7.38 7.20 3hd6A1 PHE 227 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 3hd6A1 LEU 228 H 0.15 0.56 -0.15 -0.55 8.37 8.38 3hd6A1 LEU 228 HA 0.07 -0.02 0.43 -0.75 4.35 4.08 3hd6A1 LEU 228 HB2 0.20 0.19 0.14 -0.04 1.64 2.13 3hd6A1 LEU 228 HB3 0.31 -0.06 -0.02 -0.04 1.64 1.82 3hd6A1 LEU 228 HG -0.02 0.07 0.06 -0.04 1.64 1.71 3hd6A1 LEU 228 HD13 -0.20 -0.01 -0.22 -0.04 0.93 0.46 3hd6A1 LEU 228 HD23 -0.44 -0.02 -0.01 -0.04 0.89 0.38 3hd6A1 TRP 229 H 0.34 0.54 -0.13 -0.55 7.97 8.17 3hd6A1 TRP 229 HA 0.17 -0.01 0.33 -0.75 4.62 4.36 3hd6A1 TRP 229 HB2 -0.01 0.15 0.10 -0.04 3.23 3.43 3hd6A1 TRP 229 HB3 -0.05 0.01 0.14 -0.04 3.23 3.29 3hd6A1 TRP 229 HD1 -0.12 0.03 -0.13 -0.04 7.22 6.96 3hd6A1 TRP 229 HE1 -0.14 0.18 0.04 -0.04 10.20 10.24 3hd6A1 TRP 229 HE3 -0.07 0.05 -0.25 -0.04 7.59 7.28 3hd6A1 TRP 229 HZ2 -0.15 0.00 -0.27 -0.04 7.44 6.99 3hd6A1 TRP 229 HZ3 -0.10 -0.02 -0.05 -0.04 7.13 6.92 3hd6A1 TRP 229 HH2 -0.20 -0.03 -0.04 -0.04 7.19 6.88 3hd6A1 MET 230 H 0.23 0.68 -0.04 -0.55 8.47 8.80 3hd6A1 MET 230 HA 0.21 0.02 0.43 -0.75 4.52 4.43 3hd6A1 MET 230 HB2 -0.28 0.06 0.11 -0.04 2.15 2.00 3hd6A1 MET 230 HB3 -0.01 -0.07 -0.00 -0.04 2.03 1.90 3hd6A1 MET 230 HG2 0.19 -0.06 0.03 -0.04 2.63 2.75 3hd6A1 MET 230 HG3 0.06 0.19 0.12 -0.04 2.56 2.89 3hd6A1 MET 230 HE3 -1.02 -0.02 -0.22 -0.04 2.10 0.79 3hd6A1 TYR 231 H 0.21 0.46 -0.26 -0.55 8.29 8.15 3hd6A1 TYR 231 HA 0.11 0.09 0.74 -0.75 4.56 4.76 3hd6A1 TYR 231 HB2 0.13 0.26 0.13 -0.04 3.06 3.54 3hd6A1 TYR 231 HB3 0.09 -0.12 0.10 -0.04 2.98 3.02 3hd6A1 TYR 231 HD2 0.13 0.07 -0.13 -0.04 7.15 7.19 3hd6A1 TYR 231 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 3hd6A1 TRP 232 H 0.33 0.38 -0.32 -0.55 7.97 7.82 3hd6A1 TRP 232 HA 0.13 -0.05 0.32 -0.75 4.62 4.26 3hd6A1 TRP 232 HB2 -0.09 0.31 0.19 -0.04 3.23 3.60 3hd6A1 TRP 232 HB3 -0.12 0.00 -0.01 -0.04 3.23 3.06 3hd6A1 TRP 232 HD1 0.10 -0.07 -0.08 -0.04 7.22 7.14 3hd6A1 TRP 232 HE1 0.09 0.08 -0.25 -0.04 10.20 10.08 3hd6A1 TRP 232 HE3 -0.08 0.15 -0.25 -0.04 7.59 7.38 3hd6A1 TRP 232 HZ2 -0.23 -0.02 -0.15 -0.04 7.44 7.00 3hd6A1 TRP 232 HZ3 -0.11 0.00 -0.07 -0.04 7.13 6.91 3hd6A1 TRP 232 HH2 0.02 -0.02 -0.09 -0.04 7.19 7.06 3hd6A1 PRO 233 HA 0.19 0.05 0.42 -0.51 4.44 4.59 3hd6A1 PRO 233 HB2 0.11 0.02 -0.01 -0.04 2.28 2.36 3hd6A1 PRO 233 HB3 0.09 0.13 0.16 -0.04 2.02 2.36 3hd6A1 PRO 233 HG2 0.11 0.08 0.04 -0.04 2.03 2.21 3hd6A1 PRO 233 HG3 0.03 -0.04 -0.05 -0.04 2.03 1.93 3hd6A1 PRO 233 HD2 0.18 0.26 -0.34 -0.04 3.68 3.74 3hd6A1 PRO 233 HD3 0.09 0.23 -0.03 -0.04 3.65 3.90 3hd6A1 SER 234 H 0.17 0.35 -0.31 -0.55 8.46 8.12 3hd6A1 SER 234 HA 0.08 0.06 0.55 -0.75 4.49 4.42 3hd6A1 SER 234 HB2 0.04 0.14 0.10 -0.04 3.95 4.19 3hd6A1 SER 234 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 3hd6A1 PHE 235 H 0.27 0.41 -0.04 -0.55 8.34 8.43 3hd6A1 PHE 235 HA 0.18 -0.02 0.43 -0.75 4.62 4.46 3hd6A1 PHE 235 HB2 -0.17 0.01 0.09 -0.04 3.15 3.03 3hd6A1 PHE 235 HB3 -0.16 0.16 0.16 -0.04 3.06 3.18 3hd6A1 PHE 235 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 3hd6A1 PHE 235 HE2 0.16 0.06 -0.05 -0.04 7.38 7.50 3hd6A1 PHE 235 HZ 0.10 -0.03 -0.06 -0.04 7.32 7.28 3hd6A1 ASN 236 H 0.38 0.54 -0.25 -0.55 8.53 8.65 3hd6A1 ASN 236 HA 0.21 0.05 0.42 -0.75 4.76 4.69 3hd6A1 ASN 236 HB2 0.30 0.10 -0.01 -0.04 2.88 3.23 3hd6A1 ASN 236 HB3 0.19 -0.05 0.01 -0.04 2.79 2.90 3hd6A1 ASN 236 HD21 0.32 0.34 -0.04 -0.04 7.03 7.61 3hd6A1 ASN 236 HD22 0.21 -0.04 -0.10 -0.04 7.74 7.77 3hd6A1 SER 237 H 0.14 0.30 -0.48 -0.55 8.46 7.87 3hd6A1 SER 237 HA 0.05 0.08 0.89 -0.75 4.49 4.75 3hd6A1 SER 237 HB2 0.05 -0.05 0.16 -0.04 3.95 4.07 3hd6A1 SER 237 HB3 0.07 -0.06 -0.06 -0.04 3.93 3.84 3hd6A1 ALA 238 H 0.10 0.43 -0.01 -0.55 8.40 8.37 3hd6A1 ALA 238 HA 0.02 -0.01 0.33 -0.75 4.34 3.93 3hd6A1 ALA 238 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3hd6A1 ILE 239 H 0.01 0.13 -0.24 -0.55 8.25 7.61 3hd6A1 ILE 239 HA -0.14 0.25 0.90 -0.75 4.18 4.44 3hd6A1 ILE 239 HB -0.21 -0.03 0.12 -0.04 1.89 1.73 3hd6A1 ILE 239 HG12 -0.03 0.04 0.04 -0.04 1.49 1.49 3hd6A1 ILE 239 HG13 -0.16 -0.06 -0.05 -0.04 1.21 0.90 3hd6A1 ILE 239 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.85 3hd6A1 ILE 239 HD13 -0.13 0.01 0.00 -0.04 0.88 0.72 3hd6A1 SER 240 H -0.09 0.19 -0.34 -0.55 8.46 7.68 3hd6A1 SER 240 HA -0.20 -0.05 0.57 -0.75 4.49 4.06 3hd6A1 SER 240 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.01 3hd6A1 SER 240 HB3 0.02 -0.13 -0.11 -0.04 3.93 3.67 3hd6A1 TYR 241 H 0.08 -0.01 0.15 -0.55 8.29 7.96 3hd6A1 TYR 241 HA -0.07 0.17 0.21 -0.75 4.56 4.13 3hd6A1 TYR 241 HB2 -0.36 -0.14 0.20 -0.04 3.06 2.72 3hd6A1 TYR 241 HB3 -0.22 0.00 0.03 -0.04 2.98 2.76 3hd6A1 TYR 241 HD2 -0.08 -0.07 0.08 -0.04 7.15 7.04 3hd6A1 TYR 241 HE2 -0.04 -0.04 0.02 -0.04 6.85 6.75 3hd6A1 HIS 242 H -0.10 0.03 0.13 -0.55 8.41 7.93 3hd6A1 HIS 242 HA 0.05 0.12 0.54 -0.75 4.63 4.59 3hd6A1 HIS 242 HB2 0.06 -0.12 0.13 -0.04 3.26 3.29 3hd6A1 HIS 242 HB3 0.03 -0.06 0.14 -0.04 3.20 3.27 3hd6A1 HIS 242 HD2 0.02 0.03 0.05 -0.04 6.97 7.02 3hd6A1 HIS 242 HE1 -0.00 0.07 0.04 -0.04 7.75 7.81 3hd6A1 GLY 243 H 0.11 0.18 0.21 -0.55 8.43 8.37 3hd6A1 GLY 243 HA2 0.07 0.19 0.48 -0.51 4.01 4.23 3hd6A1 GLY 243 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 3hd6A1 ASP 244 H 0.08 0.06 -0.12 -0.55 8.40 7.87 3hd6A1 ASP 244 HA 0.04 0.10 0.41 -0.75 4.63 4.43 3hd6A1 ASP 244 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 3hd6A1 ASP 244 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 3hd6A1 SER 245 H 0.14 0.05 -0.20 -0.55 8.46 7.90 3hd6A1 SER 245 HA 0.09 0.18 0.49 -0.75 4.49 4.49 3hd6A1 SER 245 HB2 0.10 0.07 0.11 -0.04 3.95 4.18 3hd6A1 SER 245 HB3 0.14 0.02 0.11 -0.04 3.93 4.15 3hd6A1 GLN 246 H 0.10 0.34 -0.37 -0.55 8.47 7.99 3hd6A1 GLN 246 HA 0.06 0.05 0.48 -0.75 4.36 4.18 3hd6A1 GLN 246 HB2 0.06 0.19 0.01 -0.04 2.15 2.36 3hd6A1 GLN 246 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 3hd6A1 GLN 246 HG2 0.06 -0.12 -0.13 -0.04 2.40 2.18 3hd6A1 GLN 246 HG3 0.04 0.25 0.08 -0.04 2.39 2.72 3hd6A1 GLN 246 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 3hd6A1 GLN 246 HE22 0.04 -0.10 -0.06 -0.04 7.69 7.53 3hd6A1 HIS 247 H 0.18 0.56 -0.05 -0.55 8.41 8.55 3hd6A1 HIS 247 HA 0.02 0.00 0.45 -0.75 4.63 4.34 3hd6A1 HIS 247 HB2 0.02 0.06 0.15 -0.04 3.26 3.46 3hd6A1 HIS 247 HB3 0.02 0.18 0.16 -0.04 3.20 3.52 3hd6A1 HIS 247 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 3hd6A1 HIS 247 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 3hd6A1 ARG 248 H 0.11 0.35 -0.31 -0.55 8.46 8.05 3hd6A1 ARG 248 HA -0.04 -0.05 0.42 -0.75 4.34 3.92 3hd6A1 ARG 248 HB2 0.08 0.05 0.12 -0.04 1.90 2.11 3hd6A1 ARG 248 HB3 0.05 0.15 0.12 -0.04 1.80 2.07 3hd6A1 ARG 248 HG2 0.02 0.17 -0.07 -0.04 1.67 1.75 3hd6A1 ARG 248 HG3 0.02 -0.16 0.02 -0.04 1.67 1.51 3hd6A1 ARG 248 HD2 0.03 0.04 -0.07 -0.04 3.22 3.18 3hd6A1 ARG 248 HD3 0.05 -0.11 -0.04 -0.04 3.22 3.08 3hd6A1 ALA 249 H 0.05 0.69 -0.08 -0.55 8.40 8.51 3hd6A1 ALA 249 HA 0.04 -0.02 0.05 -0.75 4.34 3.65 3hd6A1 ALA 249 HB3 0.06 0.04 0.00 -0.04 1.41 1.47 3hd6A1 ALA 250 H 0.02 0.55 -0.25 -0.55 8.40 8.17 3hd6A1 ALA 250 HA 0.06 0.09 0.37 -0.75 4.34 4.11 3hd6A1 ALA 250 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3hd6A1 ILE 251 H -0.10 0.50 -0.10 -0.55 8.25 8.00 3hd6A1 ILE 251 HA -0.12 0.01 0.40 -0.75 4.18 3.72 3hd6A1 ILE 251 HB -0.15 0.10 0.12 -0.04 1.89 1.93 3hd6A1 ILE 251 HG12 -0.29 -0.06 0.02 -0.04 1.49 1.11 3hd6A1 ILE 251 HG13 -0.32 0.16 0.11 -0.04 1.21 1.12 3hd6A1 ILE 251 HG23 -0.09 -0.03 -0.06 -0.04 0.93 0.71 3hd6A1 ILE 251 HD13 -0.44 -0.02 -0.01 -0.04 0.88 0.36 3hd6A1 ASN 252 H -0.02 0.75 -0.08 -0.55 8.53 8.63 3hd6A1 ASN 252 HA 0.00 -0.08 0.49 -0.75 4.76 4.42 3hd6A1 ASN 252 HB2 0.01 0.27 0.18 -0.04 2.88 3.30 3hd6A1 ASN 252 HB3 -0.01 -0.14 0.02 -0.04 2.79 2.62 3hd6A1 ASN 252 HD21 -0.01 0.25 0.01 -0.04 7.03 7.24 3hd6A1 ASN 252 HD22 0.00 0.52 0.12 -0.04 7.74 8.34 3hd6A1 THR 253 H 0.02 0.51 -0.34 -0.55 8.28 7.93 3hd6A1 THR 253 HA -0.06 0.00 0.42 -0.75 4.39 4.00 3hd6A1 THR 253 HB 0.08 0.13 0.15 -0.04 4.32 4.63 3hd6A1 THR 253 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.92 3hd6A1 TYR 254 H 0.09 0.60 -0.02 -0.55 8.29 8.41 3hd6A1 TYR 254 HA -0.29 0.03 0.42 -0.75 4.56 3.96 3hd6A1 TYR 254 HB2 -0.09 0.05 0.15 -0.04 3.06 3.13 3hd6A1 TYR 254 HB3 -0.08 0.13 0.24 -0.04 2.98 3.23 3hd6A1 TYR 254 HD2 -0.05 0.04 -0.06 -0.04 7.15 7.03 3hd6A1 TYR 254 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.79 3hd6A1 CYS 255 H 0.11 0.59 -0.21 -0.55 8.50 8.44 3hd6A1 CYS 255 HA -0.00 0.02 0.48 -0.75 4.58 4.33 3hd6A1 CYS 255 HB2 0.03 0.10 0.14 -0.04 2.97 3.20 3hd6A1 CYS 255 HB3 0.03 -0.10 -0.06 -0.04 2.97 2.80 3hd6A1 SER 256 H -0.06 0.65 -0.12 -0.55 8.46 8.39 3hd6A1 SER 256 HA -0.04 0.03 0.34 -0.75 4.49 4.06 3hd6A1 SER 256 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.99 3hd6A1 SER 256 HB3 -0.13 0.13 0.09 -0.04 3.93 3.97 3hd6A1 LEU 257 H -0.26 0.71 -0.24 -0.55 8.37 8.03 3hd6A1 LEU 257 HA -0.20 -0.07 0.42 -0.75 4.35 3.74 3hd6A1 LEU 257 HB2 -0.78 0.15 0.10 -0.04 1.64 1.08 3hd6A1 LEU 257 HB3 -1.38 0.00 0.00 -0.04 1.64 0.23 3hd6A1 LEU 257 HG -0.54 -0.02 -0.12 -0.04 1.64 0.93 3hd6A1 LEU 257 HD13 -0.65 0.02 -0.02 -0.04 0.93 0.24 3hd6A1 LEU 257 HD23 -0.62 -0.03 0.04 -0.04 0.89 0.24 3hd6A1 ALA 258 H -0.17 0.46 -0.21 -0.55 8.40 7.94 3hd6A1 ALA 258 HA 0.34 0.01 0.42 -0.75 4.34 4.36 3hd6A1 ALA 258 HB3 -0.07 0.03 0.14 -0.04 1.41 1.47 3hd6A1 ALA 259 H 0.00 0.55 -0.11 -0.55 8.40 8.29 3hd6A1 ALA 259 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 3hd6A1 ALA 259 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 3hd6A1 CYS 260 H 0.00 0.53 -0.19 -0.55 8.50 8.29 3hd6A1 CYS 260 HA -0.05 0.12 0.44 -0.75 4.58 4.34 3hd6A1 CYS 260 HB2 -0.06 0.11 0.21 -0.04 2.97 3.19 3hd6A1 CYS 260 HB3 0.04 0.28 0.12 -0.04 2.97 3.36 3hd6A1 VAL 261 H 0.10 0.51 -0.20 -0.55 8.24 8.10 3hd6A1 VAL 261 HA -0.05 -0.01 0.54 -0.75 4.13 3.85 3hd6A1 VAL 261 HB 0.00 0.17 0.18 -0.04 2.12 2.43 3hd6A1 VAL 261 HG13 -0.17 -0.03 -0.07 -0.04 0.97 0.66 3hd6A1 VAL 261 HG23 -0.06 0.07 0.09 -0.04 0.95 1.01 3hd6A1 LEU 262 H -0.03 0.39 -0.12 -0.55 8.37 8.06 3hd6A1 LEU 262 HA -0.07 0.03 0.34 -0.75 4.35 3.90 3hd6A1 LEU 262 HB2 -0.03 0.12 0.18 -0.04 1.64 1.87 3hd6A1 LEU 262 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.50 3hd6A1 LEU 262 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 3hd6A1 LEU 262 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 3hd6A1 LEU 262 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3hd6A1 THR 263 H -0.14 0.47 -0.10 -0.55 8.28 7.96 3hd6A1 THR 263 HA -0.23 0.07 0.63 -0.75 4.39 4.11 3hd6A1 THR 263 HB -0.40 -0.05 0.07 -0.04 4.32 3.89 3hd6A1 THR 263 HG23 -0.93 0.01 0.05 -0.04 1.22 0.31 3hd6A1 SER 264 H -0.10 0.63 -0.09 -0.55 8.46 8.35 3hd6A1 SER 264 HA -0.10 0.10 0.45 -0.75 4.49 4.19 3hd6A1 SER 264 HB2 -0.07 0.10 0.13 -0.04 3.95 4.06 3hd6A1 SER 264 HB3 -0.07 -0.11 -0.08 -0.04 3.93 3.62 3hd6A1 VAL 265 H -0.08 0.64 -0.15 -0.55 8.24 8.10 3hd6A1 VAL 265 HA -0.06 -0.06 0.43 -0.75 4.13 3.69 3hd6A1 VAL 265 HB -0.08 0.15 0.15 -0.04 2.12 2.30 3hd6A1 VAL 265 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 3hd6A1 VAL 265 HG23 -0.10 -0.00 0.04 -0.04 0.95 0.85 3hd6A1 ALA 266 H -0.09 0.47 -0.21 -0.55 8.40 8.02 3hd6A1 ALA 266 HA -0.05 0.01 0.40 -0.75 4.34 3.95 3hd6A1 ALA 266 HB3 -0.09 0.02 0.13 -0.04 1.41 1.44 3hd6A1 ILE 267 H -0.09 0.62 -0.16 -0.55 8.25 8.08 3hd6A1 ILE 267 HA -0.03 0.03 0.49 -0.75 4.18 3.91 3hd6A1 ILE 267 HB -0.10 0.08 0.13 -0.04 1.89 1.97 3hd6A1 ILE 267 HG12 -0.11 0.23 0.08 -0.04 1.49 1.65 3hd6A1 ILE 267 HG13 -0.07 -0.07 0.07 -0.04 1.21 1.10 3hd6A1 ILE 267 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.78 3hd6A1 ILE 267 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 3hd6A1 SER 268 H -0.05 0.64 -0.09 -0.55 8.46 8.41 3hd6A1 SER 268 HA 0.05 -0.01 0.43 -0.75 4.49 4.21 3hd6A1 SER 268 HB2 0.09 0.07 0.16 -0.04 3.95 4.22 3hd6A1 SER 268 HB3 0.02 0.09 0.17 -0.04 3.93 4.17 3hd6A1 SER 269 H -0.01 0.51 -0.22 -0.55 8.46 8.19 3hd6A1 SER 269 HA 0.01 0.09 0.01 -0.75 4.49 3.84 3hd6A1 SER 269 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 3hd6A1 SER 269 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 3hd6A1 ALA 270 H 0.00 0.48 -0.09 -0.55 8.40 8.25 3hd6A1 ALA 270 HA 0.02 0.00 0.34 -0.75 4.34 3.95 3hd6A1 ALA 270 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 3hd6A1 LEU 271 H 0.03 0.47 -0.35 -0.55 8.37 7.98 3hd6A1 LEU 271 HA 0.05 0.06 0.51 -0.75 4.35 4.22 3hd6A1 LEU 271 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 3hd6A1 LEU 271 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.59 3hd6A1 LEU 271 HG 0.02 0.12 0.02 -0.04 1.64 1.76 3hd6A1 LEU 271 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.71 3hd6A1 LEU 271 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 3hd6A1 HIS 272 H 0.12 0.46 -0.36 -0.55 8.41 8.09 3hd6A1 HIS 272 HA -0.00 0.07 0.85 -0.75 4.63 4.79 3hd6A1 HIS 272 HB2 0.00 0.25 0.10 -0.04 3.26 3.57 3hd6A1 HIS 272 HB3 -0.01 -0.09 0.13 -0.04 3.20 3.20 3hd6A1 HIS 272 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.89 3hd6A1 HIS 272 HE1 -0.01 0.05 0.01 -0.04 7.75 7.75 3hd6A1 LYS 273 H -0.39 0.14 0.18 -0.55 8.42 7.79 3hd6A1 LYS 273 HA -0.02 0.16 0.35 -0.75 4.32 4.05 3hd6A1 LYS 273 HB2 -0.16 -0.06 0.13 -0.04 1.87 1.74 3hd6A1 LYS 273 HB3 -0.04 0.01 0.05 -0.04 1.79 1.78 3hd6A1 LYS 273 HG2 -0.12 0.03 0.11 -0.04 1.46 1.43 3hd6A1 LYS 273 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 3hd6A1 LYS 273 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.67 3hd6A1 LYS 273 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.67 3hd6A1 LYS 273 HE2 -0.02 0.01 0.03 -0.04 2.99 2.96 3hd6A1 LYS 273 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 3hd6A1 LYS 274 H 0.41 -0.01 -0.20 -0.55 8.42 8.08 3hd6A1 LYS 274 HA 0.08 0.24 0.82 -0.75 4.32 4.70 3hd6A1 LYS 274 HB2 0.28 -0.07 0.05 -0.04 1.87 2.09 3hd6A1 LYS 274 HB3 0.08 0.02 0.15 -0.04 1.79 2.00 3hd6A1 LYS 274 HG2 0.05 0.07 -0.04 -0.04 1.46 1.51 3hd6A1 LYS 274 HG3 0.07 -0.08 -0.14 -0.04 1.46 1.27 3hd6A1 LYS 274 HD2 0.12 -0.02 0.00 -0.04 1.69 1.76 3hd6A1 LYS 274 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 3hd6A1 LYS 274 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 3hd6A1 LYS 274 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 3hd6A1 GLY 275 H 0.21 0.44 -0.38 -0.55 8.43 8.16 3hd6A1 GLY 275 HA2 0.05 0.42 0.34 -0.51 4.01 4.31 3hd6A1 GLY 275 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 3hd6A1 LYS 276 H -0.26 -0.11 -0.32 -0.55 8.42 7.18 3hd6A1 LYS 276 HA -0.18 0.09 0.44 -0.75 4.32 3.91 3hd6A1 LYS 276 HB2 -1.16 -0.06 -0.01 -0.04 1.87 0.60 3hd6A1 LYS 276 HB3 -0.33 0.04 0.03 -0.04 1.79 1.49 3hd6A1 LYS 276 HG2 -0.13 0.06 -0.08 -0.04 1.46 1.27 3hd6A1 LYS 276 HG3 -0.14 -0.02 -0.16 -0.04 1.46 1.10 3hd6A1 LYS 276 HD2 -0.09 -0.04 -0.01 -0.04 1.69 1.51 3hd6A1 LYS 276 HD3 -0.11 -0.00 -0.00 -0.04 1.68 1.52 3hd6A1 LYS 276 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 3hd6A1 LYS 276 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3hd6A1 LEU 277 H -0.15 0.08 0.14 -0.55 8.37 7.90 3hd6A1 LEU 277 HA -0.08 0.15 0.51 -0.75 4.35 4.18 3hd6A1 LEU 277 HB2 -0.10 -0.03 0.01 -0.04 1.64 1.47 3hd6A1 LEU 277 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.45 3hd6A1 LEU 277 HG -0.08 0.04 0.05 -0.04 1.64 1.60 3hd6A1 LEU 277 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 3hd6A1 LEU 277 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 3hd6A1 ASP 278 H -0.11 0.19 0.14 -0.55 8.40 8.08 3hd6A1 ASP 278 HA -0.18 0.21 0.95 -0.75 4.63 4.85 3hd6A1 ASP 278 HB2 -0.23 0.18 -0.06 -0.04 2.71 2.57 3hd6A1 ASP 278 HB3 -0.89 -0.08 0.14 -0.04 2.70 1.83 3hd6A1 MET 279 H -0.17 0.26 0.12 -0.55 8.47 8.13 3hd6A1 MET 279 HA -0.17 0.06 0.31 -0.75 4.52 3.96 3hd6A1 MET 279 HB2 -0.12 0.02 0.12 -0.04 2.15 2.12 3hd6A1 MET 279 HB3 -0.13 0.07 -0.02 -0.04 2.03 1.91 3hd6A1 MET 279 HG2 -0.12 -0.01 -0.03 -0.04 2.63 2.43 3hd6A1 MET 279 HG3 -0.12 0.03 -0.01 -0.04 2.56 2.42 3hd6A1 MET 279 HE3 -0.14 0.01 -0.06 -0.04 2.10 1.86 3hd6A1 VAL 280 H -0.33 0.10 -0.23 -0.55 8.24 7.23 3hd6A1 VAL 280 HA -0.39 0.14 0.46 -0.75 4.13 3.59 3hd6A1 VAL 280 HB -0.49 -0.03 0.04 -0.04 2.12 1.60 3hd6A1 VAL 280 HG13 -0.62 0.03 -0.12 -0.04 0.97 0.22 3hd6A1 VAL 280 HG23 -0.28 0.02 0.01 -0.04 0.95 0.66 3hd6A1 HIS 281 H -0.53 0.22 -0.19 -0.55 8.41 7.36 3hd6A1 HIS 281 HA -0.47 0.04 0.48 -0.75 4.63 3.93 3hd6A1 HIS 281 HB2 -0.16 0.08 0.16 -0.04 3.26 3.29 3hd6A1 HIS 281 HB3 -0.15 0.02 0.08 -0.04 3.20 3.11 3hd6A1 HIS 281 HD2 -0.50 -0.02 -0.11 -0.04 6.97 6.29 3hd6A1 HIS 281 HE1 -0.05 0.11 0.01 -0.04 7.75 7.78 3hd6A1 ILE 282 H -0.15 0.32 -0.06 -0.55 8.25 7.81 3hd6A1 ILE 282 HA -0.12 0.05 0.37 -0.75 4.18 3.73 3hd6A1 ILE 282 HB -0.14 -0.02 0.05 -0.04 1.89 1.73 3hd6A1 ILE 282 HG12 -0.12 0.00 -0.05 -0.04 1.49 1.28 3hd6A1 ILE 282 HG13 -0.13 0.03 -0.00 -0.04 1.21 1.07 3hd6A1 ILE 282 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 3hd6A1 ILE 282 HD13 -0.08 0.00 -0.10 -0.04 0.88 0.66 3hd6A1 GLN 283 H -0.18 0.45 -0.29 -0.55 8.47 7.90 3hd6A1 GLN 283 HA -0.10 0.05 0.54 -0.75 4.36 4.11 3hd6A1 GLN 283 HB2 -0.20 0.08 0.11 -0.04 2.15 2.10 3hd6A1 GLN 283 HB3 -0.09 -0.00 -0.01 -0.04 2.02 1.88 3hd6A1 GLN 283 HG2 -0.07 -0.06 -0.10 -0.04 2.40 2.13 3hd6A1 GLN 283 HG3 -0.13 -0.03 0.02 -0.04 2.39 2.21 3hd6A1 GLN 283 HE21 -0.02 -0.10 0.01 -0.04 6.97 6.81 3hd6A1 GLN 283 HE22 -0.08 0.01 0.02 -0.04 7.69 7.59 3hd6A1 ASN 284 H -0.18 0.18 -0.24 -0.55 8.53 7.74 3hd6A1 ASN 284 HA -0.00 0.21 0.92 -0.75 4.76 5.13 3hd6A1 ASN 284 HB2 -0.37 0.10 0.12 -0.04 2.88 2.68 3hd6A1 ASN 284 HB3 0.21 -0.06 -0.06 -0.04 2.79 2.85 3hd6A1 ASN 284 HD21 -0.29 -0.03 -0.04 -0.04 7.03 6.63 3hd6A1 ASN 284 HD22 -0.37 0.39 0.14 -0.04 7.74 7.86 3hd6A1 ALA 285 H -0.12 0.40 0.25 -0.55 8.40 8.39 3hd6A1 ALA 285 HA 0.08 0.07 0.37 -0.75 4.34 4.10 3hd6A1 ALA 285 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 3hd6A1 THR 286 H -0.05 0.26 -0.30 -0.55 8.28 7.65 3hd6A1 THR 286 HA -0.01 0.07 0.26 -0.75 4.39 3.96 3hd6A1 THR 286 HB -0.06 -0.02 0.03 -0.04 4.32 4.22 3hd6A1 THR 286 HG23 -0.12 -0.00 0.07 -0.04 1.22 1.13 3hd6A1 LEU 287 H -0.03 0.43 -0.62 -0.55 8.37 7.60 3hd6A1 LEU 287 HA -0.16 0.14 0.71 -0.75 4.35 4.28 3hd6A1 LEU 287 HB2 -0.06 0.21 0.03 -0.04 1.64 1.78 3hd6A1 LEU 287 HB3 -0.21 -0.09 0.05 -0.04 1.64 1.35 3hd6A1 LEU 287 HG 0.08 -0.02 -0.18 -0.04 1.64 1.48 3hd6A1 LEU 287 HD13 0.16 -0.00 0.03 -0.04 0.93 1.08 3hd6A1 LEU 287 HD23 0.35 0.04 -0.09 -0.04 0.89 1.15 3hd6A1 ALA 288 H -0.13 0.49 -0.19 -0.55 8.40 8.03 3hd6A1 ALA 288 HA -0.24 0.10 0.32 -0.75 4.34 3.76 3hd6A1 ALA 288 HB3 -0.08 0.02 0.09 -0.04 1.41 1.39 3hd6A1 GLY 289 H -0.20 0.21 -0.32 -0.55 8.43 7.57 3hd6A1 GLY 289 HA2 -0.15 0.04 0.28 -0.51 4.01 3.66 3hd6A1 GLY 289 HA3 -0.19 0.14 0.05 -0.51 4.01 3.50 3hd6A1 GLY 290 H -0.71 0.32 -0.41 -0.55 8.43 7.08 3hd6A1 GLY 290 HA2 -0.66 0.05 0.40 -0.51 4.01 3.29 3hd6A1 GLY 290 HA3 -2.01 0.11 0.23 -0.51 4.01 1.83 3hd6A1 VAL 291 H -0.67 0.34 -0.12 -0.55 8.24 7.25 3hd6A1 VAL 291 HA -0.07 0.03 0.35 -0.75 4.13 3.69 3hd6A1 VAL 291 HB -0.22 0.15 0.09 -0.04 2.12 2.09 3hd6A1 VAL 291 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 3hd6A1 VAL 291 HG23 -0.35 0.04 -0.06 -0.04 0.95 0.53 3hd6A1 ALA 292 H -0.17 0.56 -0.19 -0.55 8.40 8.06 3hd6A1 ALA 292 HA -0.01 0.13 0.41 -0.75 4.34 4.12 3hd6A1 ALA 292 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.33 3hd6A1 VAL 293 H -0.07 0.42 -0.45 -0.55 8.24 7.60 3hd6A1 VAL 293 HA 0.00 0.11 0.94 -0.75 4.13 4.43 3hd6A1 VAL 293 HB -0.00 -0.11 0.08 -0.04 2.12 2.04 3hd6A1 VAL 293 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 3hd6A1 VAL 293 HG23 -0.05 0.11 -0.05 -0.04 0.95 0.92 3hd6A1 GLY 294 H 0.10 0.52 -0.28 -0.55 8.43 8.21 3hd6A1 GLY 294 HA2 0.23 0.15 0.35 -0.51 4.01 4.23 3hd6A1 GLY 294 HA3 0.24 0.06 0.17 -0.51 4.01 3.96 3hd6A1 THR 295 H 0.08 0.21 -0.21 -0.55 8.28 7.81 3hd6A1 THR 295 HA 0.05 -0.10 0.49 -0.75 4.39 4.07 3hd6A1 THR 295 HB 0.04 0.18 0.07 -0.04 4.32 4.57 3hd6A1 THR 295 HG23 0.02 0.07 0.02 -0.04 1.22 1.29 3hd6A1 ALA 296 H 0.03 0.10 -0.18 -0.55 8.40 7.81 3hd6A1 ALA 296 HA 0.01 0.14 0.31 -0.75 4.34 4.05 3hd6A1 ALA 296 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 3hd6A1 ALA 297 H 0.04 0.59 -0.23 -0.55 8.40 8.25 3hd6A1 ALA 297 HA 0.01 -0.04 0.24 -0.75 4.34 3.80 3hd6A1 ALA 297 HB3 0.05 0.05 0.10 -0.04 1.41 1.57 3hd6A1 GLU 298 H 0.04 0.15 -0.21 -0.55 8.60 8.03 3hd6A1 GLU 298 HA 0.04 0.15 0.47 -0.75 4.29 4.20 3hd6A1 GLU 298 HB2 0.06 -0.08 0.09 -0.04 2.09 2.12 3hd6A1 GLU 298 HB3 0.04 0.04 0.10 -0.04 1.99 2.14 3hd6A1 GLU 298 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 3hd6A1 GLU 298 HG3 0.05 0.08 -0.19 -0.04 2.34 2.24 3hd6A1 MET 299 H 0.02 0.24 -0.40 -0.55 8.47 7.78 3hd6A1 MET 299 HA 0.03 0.10 0.55 -0.75 4.52 4.44 3hd6A1 MET 299 HB2 0.01 0.02 0.04 -0.04 2.15 2.17 3hd6A1 MET 299 HB3 0.01 0.05 -0.06 -0.04 2.03 1.99 3hd6A1 MET 299 HG2 0.02 0.01 -0.04 -0.04 2.63 2.57 3hd6A1 MET 299 HG3 0.03 -0.07 -0.02 -0.04 2.56 2.46 3hd6A1 MET 299 HE3 0.01 0.01 -0.02 -0.04 2.10 2.07 3hd6A1 MET 300 H 0.00 0.41 -0.07 -0.55 8.47 8.27 3hd6A1 MET 300 HA -0.02 0.01 0.46 -0.75 4.52 4.21 3hd6A1 MET 300 HB2 -0.02 0.08 0.09 -0.04 2.15 2.25 3hd6A1 MET 300 HB3 -0.05 -0.08 0.01 -0.04 2.03 1.86 3hd6A1 MET 300 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.52 3hd6A1 MET 300 HG3 -0.02 0.14 -0.03 -0.04 2.56 2.61 3hd6A1 MET 300 HE3 -0.15 -0.03 -0.04 -0.04 2.10 1.84 3hd6A1 LEU 301 H -0.00 0.14 0.23 -0.55 8.37 8.20 3hd6A1 LEU 301 HA 0.02 0.16 0.44 -0.75 4.35 4.22 3hd6A1 LEU 301 HB2 0.02 -0.05 0.11 -0.04 1.64 1.67 3hd6A1 LEU 301 HB3 0.02 -0.03 0.14 -0.04 1.64 1.73 3hd6A1 LEU 301 HG 0.01 0.11 0.14 -0.04 1.64 1.85 3hd6A1 LEU 301 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 3hd6A1 LEU 301 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3hd6A1 MET 302 H -0.02 0.10 -0.23 -0.55 8.47 7.76 3hd6A1 MET 302 HA 0.05 0.29 0.90 -0.75 4.52 5.01 3hd6A1 MET 302 HB2 0.03 -0.06 0.05 -0.04 2.15 2.13 3hd6A1 MET 302 HB3 0.21 -0.10 0.02 -0.04 2.03 2.12 3hd6A1 MET 302 HG2 0.08 0.17 -0.05 -0.04 2.63 2.78 3hd6A1 MET 302 HG3 0.06 -0.04 -0.32 -0.04 2.56 2.22 3hd6A1 MET 302 HE3 0.16 -0.00 0.02 -0.04 2.10 2.23 3hd6A1 PRO 303 HA -0.01 0.13 0.43 -0.51 4.44 4.48 3hd6A1 PRO 303 HB2 0.05 0.02 -0.04 -0.04 2.28 2.27 3hd6A1 PRO 303 HB3 0.03 0.10 0.04 -0.04 2.02 2.15 3hd6A1 PRO 303 HG2 0.07 0.01 0.08 -0.04 2.03 2.15 3hd6A1 PRO 303 HG3 0.04 0.10 0.06 -0.04 2.03 2.19 3hd6A1 PRO 303 HD2 0.08 0.10 0.24 -0.04 3.68 4.06 3hd6A1 PRO 303 HD3 0.04 0.26 0.12 -0.04 3.65 4.03 3hd6A1 TYR 304 H 0.20 0.17 -0.18 -0.55 8.29 7.92 3hd6A1 TYR 304 HA 0.00 0.08 0.31 -0.75 4.56 4.20 3hd6A1 TYR 304 HB2 -0.01 0.05 0.07 -0.04 3.06 3.12 3hd6A1 TYR 304 HB3 -0.00 0.03 0.09 -0.04 2.98 3.05 3hd6A1 TYR 304 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 3hd6A1 TYR 304 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 3hd6A1 GLY 305 H -0.60 0.21 -0.32 -0.55 8.43 7.17 3hd6A1 GLY 305 HA2 -0.44 0.06 0.46 -0.51 4.01 3.57 3hd6A1 GLY 305 HA3 -0.40 0.11 0.26 -0.51 4.01 3.46 3hd6A1 ALA 306 H -0.11 0.26 -0.18 -0.55 8.40 7.82 3hd6A1 ALA 306 HA -0.06 0.03 0.48 -0.75 4.34 4.04 3hd6A1 ALA 306 HB3 -0.03 0.09 0.17 -0.04 1.41 1.60 3hd6A1 LEU 307 H -0.01 0.42 -0.15 -0.55 8.37 8.09 3hd6A1 LEU 307 HA 0.03 0.06 0.38 -0.75 4.35 4.06 3hd6A1 LEU 307 HB2 0.06 0.15 0.14 -0.04 1.64 1.95 3hd6A1 LEU 307 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.65 3hd6A1 LEU 307 HG 0.05 0.05 -0.03 -0.04 1.64 1.67 3hd6A1 LEU 307 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3hd6A1 LEU 307 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 3hd6A1 ILE 308 H -0.02 0.44 -0.21 -0.55 8.25 7.91 3hd6A1 ILE 308 HA 0.00 0.02 0.43 -0.75 4.18 3.88 3hd6A1 ILE 308 HB -0.06 0.14 0.16 -0.04 1.89 2.08 3hd6A1 ILE 308 HG12 -0.07 -0.04 0.02 -0.04 1.49 1.36 3hd6A1 ILE 308 HG13 0.04 0.21 0.09 -0.04 1.21 1.51 3hd6A1 ILE 308 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.73 3hd6A1 ILE 308 HD13 0.07 -0.02 -0.03 -0.04 0.88 0.86 3hd6A1 ILE 309 H -0.03 0.51 -0.14 -0.55 8.25 8.05 3hd6A1 ILE 309 HA 0.00 0.01 0.42 -0.75 4.18 3.85 3hd6A1 ILE 309 HB -0.04 0.11 0.15 -0.04 1.89 2.07 3hd6A1 ILE 309 HG12 -0.03 -0.04 -0.01 -0.04 1.49 1.38 3hd6A1 ILE 309 HG13 -0.05 0.08 0.06 -0.04 1.21 1.26 3hd6A1 ILE 309 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.61 3hd6A1 ILE 309 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 3hd6A1 GLY 310 H -0.00 0.60 -0.05 -0.55 8.43 8.43 3hd6A1 GLY 310 HA2 -0.05 -0.08 0.47 -0.51 4.01 3.84 3hd6A1 GLY 310 HA3 -0.02 0.25 0.43 -0.51 4.01 4.17 3hd6A1 PHE 311 H 0.17 0.58 -0.26 -0.55 8.34 8.28 3hd6A1 PHE 311 HA -0.01 0.02 0.29 -0.75 4.62 4.16 3hd6A1 PHE 311 HB2 -0.00 0.10 0.12 -0.04 3.15 3.33 3hd6A1 PHE 311 HB3 -0.01 0.14 0.23 -0.04 3.06 3.38 3hd6A1 PHE 311 HD2 -0.00 0.01 -0.17 -0.04 7.28 7.08 3hd6A1 PHE 311 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 3hd6A1 PHE 311 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 3hd6A1 VAL 312 H 0.20 0.62 -0.07 -0.55 8.24 8.44 3hd6A1 VAL 312 HA 0.18 0.02 0.34 -0.75 4.13 3.92 3hd6A1 VAL 312 HB 0.07 0.11 0.15 -0.04 2.12 2.40 3hd6A1 VAL 312 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 3hd6A1 VAL 312 HG23 0.12 0.02 0.04 -0.04 0.95 1.09 3hd6A1 CYS 313 H 0.02 0.57 -0.18 -0.55 8.50 8.36 3hd6A1 CYS 313 HA -0.01 -0.01 0.39 -0.75 4.58 4.19 3hd6A1 CYS 313 HB2 -0.05 0.10 -0.00 -0.04 2.97 2.98 3hd6A1 CYS 313 HB3 -0.06 -0.05 -0.09 -0.04 2.97 2.73 3hd6A1 GLY 314 H -0.05 0.58 -0.14 -0.55 8.43 8.28 3hd6A1 GLY 314 HA2 -0.06 0.10 0.59 -0.51 4.01 4.14 3hd6A1 GLY 314 HA3 -0.09 0.10 0.34 -0.51 4.01 3.85 3hd6A1 ILE 315 H -0.09 0.37 -0.30 -0.55 8.25 7.68 3hd6A1 ILE 315 HA -0.08 0.05 0.36 -0.75 4.18 3.75 3hd6A1 ILE 315 HB -0.02 0.19 0.20 -0.04 1.89 2.22 3hd6A1 ILE 315 HG12 -0.15 -0.03 0.03 -0.04 1.49 1.30 3hd6A1 ILE 315 HG13 -0.25 0.09 0.07 -0.04 1.21 1.08 3hd6A1 ILE 315 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3hd6A1 ILE 315 HD13 -0.09 -0.02 -0.02 -0.04 0.88 0.71 3hd6A1 ILE 316 H -0.02 0.59 0.04 -0.55 8.25 8.32 3hd6A1 ILE 316 HA 0.00 0.01 0.38 -0.75 4.18 3.82 3hd6A1 ILE 316 HB -0.01 0.04 0.13 -0.04 1.89 2.01 3hd6A1 ILE 316 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 3hd6A1 ILE 316 HG13 0.01 0.10 0.07 -0.04 1.21 1.35 3hd6A1 ILE 316 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 3hd6A1 ILE 316 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 3hd6A1 SER 317 H -0.02 0.66 -0.08 -0.55 8.46 8.48 3hd6A1 SER 317 HA -0.02 0.06 0.55 -0.75 4.49 4.31 3hd6A1 SER 317 HB2 -0.01 0.07 0.28 -0.04 3.95 4.25 3hd6A1 SER 317 HB3 0.02 0.02 0.26 -0.04 3.93 4.18 3hd6A1 THR 318 H -0.02 0.54 -0.17 -0.55 8.28 8.08 3hd6A1 THR 318 HA -0.05 -0.05 0.45 -0.75 4.39 3.98 3hd6A1 THR 318 HB -0.12 0.11 0.15 -0.04 4.32 4.42 3hd6A1 THR 318 HG23 -0.55 -0.03 -0.09 -0.04 1.22 0.51 3hd6A1 LEU 319 H -0.02 0.67 -0.02 -0.55 8.37 8.46 3hd6A1 LEU 319 HA 0.07 0.02 0.48 -0.75 4.35 4.17 3hd6A1 LEU 319 HB2 0.03 0.11 0.16 -0.04 1.64 1.90 3hd6A1 LEU 319 HB3 0.12 -0.07 0.02 -0.04 1.64 1.66 3hd6A1 LEU 319 HG 0.03 0.12 0.09 -0.04 1.64 1.84 3hd6A1 LEU 319 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 3hd6A1 LEU 319 HD23 0.16 -0.01 0.02 -0.04 0.89 1.01 3hd6A1 GLY 320 H 0.00 0.59 -0.28 -0.55 8.43 8.19 3hd6A1 GLY 320 HA2 0.01 -0.09 0.47 -0.51 4.01 3.88 3hd6A1 GLY 320 HA3 -0.08 0.10 0.35 -0.51 4.01 3.86 3hd6A1 PHE 321 H 0.06 0.58 0.03 -0.55 8.34 8.45 3hd6A1 PHE 321 HA 0.01 -0.04 0.45 -0.75 4.62 4.29 3hd6A1 PHE 321 HB2 -0.09 0.12 0.19 -0.04 3.15 3.33 3hd6A1 PHE 321 HB3 0.13 -0.04 -0.03 -0.04 3.06 3.08 3hd6A1 PHE 321 HD2 -0.02 0.07 -0.05 -0.04 7.28 7.25 3hd6A1 PHE 321 HE2 -0.04 0.02 -0.20 -0.04 7.38 7.12 3hd6A1 PHE 321 HZ -0.03 0.07 -0.04 -0.04 7.32 7.27 3hd6A1 VAL 322 H -0.00 0.45 -0.18 -0.55 8.24 7.96 3hd6A1 VAL 322 HA -0.04 0.04 0.43 -0.75 4.13 3.81 3hd6A1 VAL 322 HB -0.40 0.02 0.16 -0.04 2.12 1.87 3hd6A1 VAL 322 HG13 -0.75 -0.00 -0.05 -0.04 0.97 0.12 3hd6A1 VAL 322 HG23 -0.08 0.02 0.01 -0.04 0.95 0.86 3hd6A1 TYR 323 H 0.02 0.60 0.08 -0.55 8.29 8.44 3hd6A1 TYR 323 HA 0.04 0.17 0.80 -0.75 4.56 4.82 3hd6A1 TYR 323 HB2 -0.02 0.08 0.11 -0.04 3.06 3.19 3hd6A1 TYR 323 HB3 -0.02 -0.06 0.00 -0.04 2.98 2.86 3hd6A1 TYR 323 HD2 -0.00 0.01 0.04 -0.04 7.15 7.16 3hd6A1 TYR 323 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.80 3hd6A1 LEU 324 H 0.09 0.32 0.25 -0.55 8.37 8.48 3hd6A1 LEU 324 HA 0.12 0.06 0.43 -0.75 4.35 4.21 3hd6A1 LEU 324 HB2 0.04 -0.01 0.10 -0.04 1.64 1.73 3hd6A1 LEU 324 HB3 0.01 0.03 0.18 -0.04 1.64 1.82 3hd6A1 LEU 324 HG 0.09 -0.03 -0.13 -0.04 1.64 1.53 3hd6A1 LEU 324 HD13 0.09 -0.00 0.01 -0.04 0.93 0.99 3hd6A1 LEU 324 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 3hd6A1 THR 325 H 0.02 0.68 0.08 -0.55 8.28 8.51 3hd6A1 THR 325 HA 0.03 -0.06 0.37 -0.75 4.39 3.98 3hd6A1 THR 325 HB 0.04 0.29 0.16 -0.04 4.32 4.77 3hd6A1 THR 325 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.16 3hd6A1 PRO 326 HA 0.06 0.03 0.43 -0.51 4.44 4.44 3hd6A1 PRO 326 HB2 0.11 0.05 -0.02 -0.04 2.28 2.38 3hd6A1 PRO 326 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 3hd6A1 PRO 326 HG2 0.06 0.29 0.10 -0.04 2.03 2.44 3hd6A1 PRO 326 HG3 0.05 -0.00 0.06 -0.04 2.03 2.10 3hd6A1 PRO 326 HD2 0.09 -0.00 -0.71 -0.04 3.68 3.02 3hd6A1 PRO 326 HD3 0.07 0.22 -0.03 -0.04 3.65 3.86 3hd6A1 PHE 327 H 0.23 0.42 -0.24 -0.55 8.34 8.20 3hd6A1 PHE 327 HA 0.01 0.01 0.56 -0.75 4.62 4.45 3hd6A1 PHE 327 HB2 0.04 0.07 0.17 -0.04 3.15 3.38 3hd6A1 PHE 327 HB3 0.03 0.11 0.24 -0.04 3.06 3.39 3hd6A1 PHE 327 HD2 0.01 0.02 -0.05 -0.04 7.28 7.21 3hd6A1 PHE 327 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 3hd6A1 PHE 327 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 3hd6A1 LEU 328 H 0.17 0.77 0.03 -0.55 8.37 8.79 3hd6A1 LEU 328 HA -0.12 -0.02 0.38 -0.75 4.35 3.84 3hd6A1 LEU 328 HB2 0.06 0.12 0.10 -0.04 1.64 1.89 3hd6A1 LEU 328 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.59 3hd6A1 LEU 328 HG 0.19 0.15 0.02 -0.04 1.64 1.96 3hd6A1 LEU 328 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.85 3hd6A1 LEU 328 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.98 3hd6A1 GLU 329 H 0.00 0.50 -0.17 -0.55 8.60 8.39 3hd6A1 GLU 329 HA 0.02 -0.02 0.46 -0.75 4.29 3.99 3hd6A1 GLU 329 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 3hd6A1 GLU 329 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 3hd6A1 GLU 329 HG2 0.08 0.00 -0.20 -0.04 2.34 2.18 3hd6A1 GLU 329 HG3 0.12 -0.05 -0.15 -0.04 2.34 2.22 3hd6A1 SER 330 H -0.08 0.61 -0.03 -0.55 8.46 8.42 3hd6A1 SER 330 HA -0.07 0.02 0.45 -0.75 4.49 4.13 3hd6A1 SER 330 HB2 -0.15 0.02 0.27 -0.04 3.95 4.06 3hd6A1 SER 330 HB3 -0.09 -0.07 0.02 -0.04 3.93 3.75 3hd6A1 ARG 331 H -0.46 0.74 0.10 -0.55 8.46 8.29 3hd6A1 ARG 331 HA -0.35 0.12 0.50 -0.75 4.34 3.85 3hd6A1 ARG 331 HB2 -1.18 0.12 0.10 -0.04 1.90 0.90 3hd6A1 ARG 331 HB3 -0.48 -0.04 0.01 -0.04 1.80 1.25 3hd6A1 ARG 331 HG2 -0.29 -0.04 -0.06 -0.04 1.67 1.24 3hd6A1 ARG 331 HG3 -0.52 -0.03 0.03 -0.04 1.67 1.11 3hd6A1 ARG 331 HD2 -0.14 0.03 0.03 -0.04 3.22 3.10 3hd6A1 ARG 331 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.09 3hd6A1 LEU 332 H -0.39 0.20 -0.12 -0.55 8.37 7.52 3hd6A1 LEU 332 HA -0.21 0.18 0.87 -0.75 4.35 4.44 3hd6A1 LEU 332 HB2 -0.16 -0.02 0.13 -0.04 1.64 1.54 3hd6A1 LEU 332 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 3hd6A1 LEU 332 HG -0.04 0.01 0.01 -0.04 1.64 1.58 3hd6A1 LEU 332 HD13 -0.17 0.06 -0.27 -0.04 0.93 0.50 3hd6A1 LEU 332 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 3hd6A1 HIS 333 H -0.44 0.14 -0.24 -0.55 8.41 7.32 3hd6A1 HIS 333 HA -0.15 0.17 0.29 -0.75 4.63 4.19 3hd6A1 HIS 333 HB2 -0.38 0.14 -0.02 -0.04 3.26 2.97 3hd6A1 HIS 333 HB3 -1.31 -0.06 0.13 -0.04 3.20 1.92 3hd6A1 HIS 333 HD2 -0.20 0.02 -0.25 -0.04 6.97 6.50 3hd6A1 HIS 333 HE1 -0.10 -0.05 -0.01 -0.04 7.75 7.54 3hd6A1 ILE 334 H -0.02 0.46 -0.13 -0.55 8.25 8.02 3hd6A1 ILE 334 HA 0.09 0.19 0.73 -0.75 4.18 4.44 3hd6A1 ILE 334 HB 0.03 -0.09 -0.12 -0.04 1.89 1.67 3hd6A1 ILE 334 HG12 0.04 0.06 -0.11 -0.04 1.49 1.44 3hd6A1 ILE 334 HG13 0.01 0.23 -0.39 -0.04 1.21 1.02 3hd6A1 ILE 334 HG23 0.06 -0.03 -0.24 -0.04 0.93 0.67 3hd6A1 ILE 334 HD13 0.05 -0.05 -0.08 -0.04 0.88 0.76 3hd6A1 GLN 335 H 0.15 0.33 -0.06 -0.55 8.47 8.35 3hd6A1 GLN 335 HA 0.11 0.05 0.67 -0.75 4.36 4.44 3hd6A1 GLN 335 HB2 0.13 0.09 0.13 -0.04 2.15 2.46 3hd6A1 GLN 335 HB3 0.13 -0.01 -0.00 -0.04 2.02 2.10 3hd6A1 GLN 335 HG2 0.16 -0.01 -0.08 -0.04 2.40 2.43 3hd6A1 GLN 335 HG3 0.28 0.01 -0.24 -0.04 2.39 2.41 3hd6A1 GLN 335 HE21 -0.27 0.41 0.19 -0.04 6.97 7.26 3hd6A1 GLN 335 HE22 0.07 -0.03 -0.00 -0.04 7.69 7.68 3hd6A1 ASP 336 H 0.09 0.22 0.02 -0.55 8.40 8.18 3hd6A1 ASP 336 HA 0.09 0.22 0.75 -0.75 4.63 4.94 3hd6A1 ASP 336 HB2 0.05 0.09 -0.17 -0.04 2.71 2.64 3hd6A1 ASP 336 HB3 0.04 0.07 0.13 -0.04 2.70 2.90 3hd6A1 THR 337 H 0.14 0.61 0.21 -0.55 8.28 8.69 3hd6A1 THR 337 HA 0.15 0.02 0.16 -0.75 4.39 3.96 3hd6A1 THR 337 HB 0.17 0.10 0.13 -0.04 4.32 4.67 3hd6A1 THR 337 HG23 0.21 -0.03 -0.14 -0.04 1.22 1.21 3hd6A1 CYS 338 H 0.16 0.47 -0.00 -0.55 8.50 8.58 3hd6A1 CYS 338 HA 0.15 0.18 0.66 -0.75 4.58 4.82 3hd6A1 CYS 338 HB2 0.18 -0.08 0.02 -0.04 2.97 3.05 3hd6A1 CYS 338 HB3 0.19 -0.02 0.09 -0.04 2.97 3.19 3hd6A1 GLY 339 H 0.11 0.53 -0.45 -0.55 8.43 8.07 3hd6A1 GLY 339 HA2 -0.07 0.04 0.27 -0.51 4.01 3.74 3hd6A1 GLY 339 HA3 -0.14 0.10 0.39 -0.51 4.01 3.85 3hd6A1 ILE 340 H 0.07 0.16 -0.27 -0.55 8.25 7.66 3hd6A1 ILE 340 HA 0.19 0.13 0.23 -0.75 4.18 3.97 3hd6A1 ILE 340 HB 0.29 -0.02 0.01 -0.04 1.89 2.13 3hd6A1 ILE 340 HG12 0.05 -0.05 -0.09 -0.04 1.49 1.37 3hd6A1 ILE 340 HG13 -0.01 -0.03 -0.27 -0.04 1.21 0.86 3hd6A1 ILE 340 HG23 0.21 0.09 -0.14 -0.04 0.93 1.04 3hd6A1 ILE 340 HD13 0.05 0.03 -0.10 -0.04 0.88 0.82 3hd6A1 ASN 341 H -0.05 0.15 -0.32 -0.55 8.53 7.77 3hd6A1 ASN 341 HA -0.13 0.01 0.46 -0.75 4.76 4.34 3hd6A1 ASN 341 HB2 -0.04 0.06 -0.01 -0.04 2.88 2.85 3hd6A1 ASN 341 HB3 -0.06 0.06 -0.11 -0.04 2.79 2.63 3hd6A1 ASN 341 HD21 0.10 0.03 -0.09 -0.04 7.03 7.03 3hd6A1 ASN 341 HD22 0.02 0.02 -0.16 -0.04 7.74 7.59 3hd6A1 ASN 342 H -0.25 0.50 -0.36 -0.55 8.53 7.86 3hd6A1 ASN 342 HA -0.14 0.07 0.51 -0.75 4.76 4.44 3hd6A1 ASN 342 HB2 -1.08 0.17 0.06 -0.04 2.88 1.98 3hd6A1 ASN 342 HB3 -0.44 0.13 0.17 -0.04 2.79 2.61 3hd6A1 ASN 342 HD21 -0.46 0.02 -0.14 -0.04 7.03 6.41 3hd6A1 ASN 342 HD22 -1.76 0.11 0.04 -0.04 7.74 6.09 3hd6A1 LEU 343 H -0.10 0.12 -0.17 -0.55 8.37 7.67 3hd6A1 LEU 343 HA -0.09 0.16 0.77 -0.75 4.35 4.44 3hd6A1 LEU 343 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 3hd6A1 LEU 343 HB3 -0.17 -0.04 0.07 -0.04 1.64 1.47 3hd6A1 LEU 343 HG -1.05 -0.03 -0.30 -0.04 1.64 0.22 3hd6A1 LEU 343 HD13 -0.19 0.03 -0.16 -0.04 0.93 0.57 3hd6A1 LEU 343 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3hd6A1 HIS 344 H 0.02 0.43 0.18 -0.55 8.41 8.50 3hd6A1 HIS 344 HA 0.12 0.12 0.57 -0.75 4.63 4.70 3hd6A1 HIS 344 HB2 0.11 0.03 0.06 -0.04 3.26 3.43 3hd6A1 HIS 344 HB3 0.29 0.01 0.02 -0.04 3.20 3.48 3hd6A1 HIS 344 HD2 0.19 -0.05 0.03 -0.04 6.97 7.09 3hd6A1 HIS 344 HE1 0.58 0.03 -0.10 -0.04 7.75 8.21 3hd6A1 GLY 345 H 0.03 0.35 0.07 -0.55 8.43 8.33 3hd6A1 GLY 345 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 3hd6A1 GLY 345 HA3 -0.18 0.03 0.32 -0.51 4.01 3.66 3hd6A1 ILE 346 H 0.07 0.69 0.09 -0.55 8.25 8.55 3hd6A1 ILE 346 HA 0.14 0.03 0.45 -0.75 4.18 4.05 3hd6A1 ILE 346 HB 0.02 0.13 0.11 -0.04 1.89 2.11 3hd6A1 ILE 346 HG12 0.09 -0.03 -0.01 -0.04 1.49 1.51 3hd6A1 ILE 346 HG13 0.14 -0.03 0.02 -0.04 1.21 1.30 3hd6A1 ILE 346 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3hd6A1 ILE 346 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 3hd6A1 PRO 347 HA 0.01 0.01 0.48 -0.51 4.44 4.43 3hd6A1 PRO 347 HB2 -0.05 0.19 -0.06 -0.04 2.28 2.31 3hd6A1 PRO 347 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 3hd6A1 PRO 347 HG2 -0.06 0.18 0.07 -0.04 2.03 2.17 3hd6A1 PRO 347 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.95 3hd6A1 PRO 347 HD2 0.01 -0.05 -0.80 -0.04 3.68 2.80 3hd6A1 PRO 347 HD3 -0.00 0.12 -0.11 -0.04 3.65 3.61 3hd6A1 GLY 348 H 0.12 0.27 -0.79 -0.55 8.43 7.48 3hd6A1 GLY 348 HA2 0.16 -0.03 0.50 -0.51 4.01 4.12 3hd6A1 GLY 348 HA3 0.22 0.22 0.33 -0.51 4.01 4.27 3hd6A1 ILE 349 H 0.16 0.58 -0.05 -0.55 8.25 8.39 3hd6A1 ILE 349 HA 0.09 0.00 0.47 -0.75 4.18 3.99 3hd6A1 ILE 349 HB 0.09 0.10 0.17 -0.04 1.89 2.22 3hd6A1 ILE 349 HG12 0.05 -0.04 0.03 -0.04 1.49 1.49 3hd6A1 ILE 349 HG13 0.23 0.15 0.10 -0.04 1.21 1.65 3hd6A1 ILE 349 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 3hd6A1 ILE 349 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.69 3hd6A1 ILE 350 H 0.06 0.68 -0.06 -0.55 8.25 8.38 3hd6A1 ILE 350 HA 0.02 0.00 0.48 -0.75 4.18 3.93 3hd6A1 ILE 350 HB 0.02 0.07 0.17 -0.04 1.89 2.10 3hd6A1 ILE 350 HG12 0.02 -0.04 0.01 -0.04 1.49 1.43 3hd6A1 ILE 350 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 3hd6A1 ILE 350 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 3hd6A1 ILE 350 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3hd6A1 GLY 351 H 0.05 0.69 -0.20 -0.55 8.43 8.42 3hd6A1 GLY 351 HA2 0.02 0.24 0.53 -0.51 4.01 4.30 3hd6A1 GLY 351 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 3hd6A1 GLY 352 H 0.07 0.63 -0.19 -0.55 8.43 8.39 3hd6A1 GLY 352 HA2 0.04 -0.07 0.44 -0.51 4.01 3.91 3hd6A1 GLY 352 HA3 0.05 0.07 0.29 -0.51 4.01 3.91 3hd6A1 ILE 353 H 0.03 0.63 -0.10 -0.55 8.25 8.26 3hd6A1 ILE 353 HA 0.00 0.02 0.48 -0.75 4.18 3.93 3hd6A1 ILE 353 HB 0.01 0.10 0.20 -0.04 1.89 2.16 3hd6A1 ILE 353 HG12 0.00 -0.04 0.03 -0.04 1.49 1.43 3hd6A1 ILE 353 HG13 0.02 0.14 0.06 -0.04 1.21 1.39 3hd6A1 ILE 353 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 3hd6A1 ILE 353 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 3hd6A1 VAL 354 H 0.01 0.81 0.03 -0.55 8.24 8.54 3hd6A1 VAL 354 HA -0.01 0.00 0.46 -0.75 4.13 3.83 3hd6A1 VAL 354 HB -0.00 0.10 0.14 -0.04 2.12 2.32 3hd6A1 VAL 354 HG13 -0.02 -0.03 -0.04 -0.04 0.97 0.84 3hd6A1 VAL 354 HG23 -0.01 0.06 0.03 -0.04 0.95 0.99 3hd6A1 GLY 355 H 0.01 0.59 -0.22 -0.55 8.43 8.27 3hd6A1 GLY 355 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 3hd6A1 GLY 355 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 3hd6A1 ALA 356 H -0.01 0.44 -0.21 -0.55 8.40 8.08 3hd6A1 ALA 356 HA -0.03 0.04 0.52 -0.75 4.34 4.11 3hd6A1 ALA 356 HB3 -0.03 0.05 0.14 -0.04 1.41 1.52 3hd6A1 VAL 357 H -0.02 0.53 -0.01 -0.55 8.24 8.18 3hd6A1 VAL 357 HA -0.03 0.02 0.38 -0.75 4.13 3.75 3hd6A1 VAL 357 HB -0.02 0.05 0.14 -0.04 2.12 2.26 3hd6A1 VAL 357 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 3hd6A1 VAL 357 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 3hd6A1 THR 358 H -0.02 0.62 -0.18 -0.55 8.28 8.15 3hd6A1 THR 358 HA -0.02 -0.03 0.40 -0.75 4.39 3.98 3hd6A1 THR 358 HB -0.01 0.05 0.08 -0.04 4.32 4.40 3hd6A1 THR 358 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.02 3hd6A1 ALA 359 H -0.02 0.57 -0.15 -0.55 8.40 8.26 3hd6A1 ALA 359 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 3hd6A1 ALA 359 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 3hd6A1 ALA 360 H -0.04 0.47 -0.18 -0.55 8.40 8.10 3hd6A1 ALA 360 HA -0.06 0.12 0.11 -0.75 4.34 3.76 3hd6A1 ALA 360 HB3 -0.05 -0.04 0.05 -0.04 1.41 1.32 3hd6A1 SER 361 H -0.02 0.28 -0.44 -0.55 8.46 7.73 3hd6A1 SER 361 HA -0.01 0.04 0.41 -0.75 4.49 4.18 3hd6A1 SER 361 HB2 -0.01 0.15 0.14 -0.04 3.95 4.19 3hd6A1 SER 361 HB3 -0.00 -0.10 0.10 -0.04 3.93 3.88 3hd6A1 ASP 384 HA 0.06 0.07 0.25 -0.75 4.63 4.25 3hd6A1 ASP 384 HB2 0.06 0.09 0.15 -0.04 2.71 2.97 3hd6A1 ASP 384 HB3 0.12 -0.15 0.24 -0.04 2.70 2.87 3hd6A1 TRP 385 H 0.27 0.15 0.17 -0.55 7.97 8.01 3hd6A1 TRP 385 HA -0.00 0.11 0.66 -0.75 4.62 4.63 3hd6A1 TRP 385 HB2 -0.00 0.03 0.15 -0.04 3.23 3.37 3hd6A1 TRP 385 HB3 -0.01 -0.01 0.15 -0.04 3.23 3.31 3hd6A1 TRP 385 HD1 0.01 0.01 0.05 -0.04 7.22 7.24 3hd6A1 TRP 385 HE1 0.02 0.02 0.00 -0.04 10.20 10.20 3hd6A1 TRP 385 HE3 -0.02 -0.04 -0.23 -0.04 7.59 7.26 3hd6A1 TRP 385 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 3hd6A1 TRP 385 HZ3 -0.04 0.03 -0.03 -0.04 7.13 7.05 3hd6A1 TRP 385 HH2 -0.02 0.04 -0.02 -0.04 7.19 7.15 3hd6A1 THR 386 H 0.29 0.10 -0.03 -0.55 8.28 8.09 3hd6A1 THR 386 HA -0.19 0.08 0.51 -0.75 4.39 4.03 3hd6A1 THR 386 HB 0.24 -0.03 0.11 -0.04 4.32 4.60 3hd6A1 THR 386 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 3hd6A1 ALA 387 H -0.01 0.16 -0.31 -0.55 8.40 7.70 3hd6A1 ALA 387 HA -0.07 0.09 0.52 -0.75 4.34 4.12 3hd6A1 ALA 387 HB3 -0.03 0.11 -0.13 -0.04 1.41 1.32 3hd6A1 ARG 388 H -0.12 0.58 -0.04 -0.55 8.46 8.33 3hd6A1 ARG 388 HA -0.12 0.02 0.44 -0.75 4.34 3.93 3hd6A1 ARG 388 HB2 -0.25 0.01 0.27 -0.04 1.90 1.90 3hd6A1 ARG 388 HB3 -0.18 -0.07 0.03 -0.04 1.80 1.55 3hd6A1 ARG 388 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 3hd6A1 ARG 388 HG3 -0.04 0.24 0.11 -0.04 1.67 1.94 3hd6A1 ARG 388 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3hd6A1 ARG 388 HD3 0.05 -0.07 0.01 -0.04 3.22 3.17 3hd6A1 THR 389 H -0.61 0.67 -0.14 -0.55 8.28 7.66 3hd6A1 THR 389 HA -0.34 -0.02 0.39 -0.75 4.39 3.67 3hd6A1 THR 389 HB -1.45 0.01 0.12 -0.04 4.32 2.95 3hd6A1 THR 389 HG23 -0.59 0.01 0.04 -0.04 1.22 0.64 3hd6A1 GLN 390 H -0.24 0.49 -0.25 -0.55 8.47 7.92 3hd6A1 GLN 390 HA -0.13 0.04 0.50 -0.75 4.36 4.02 3hd6A1 GLN 390 HB2 -0.13 0.08 0.18 -0.04 2.15 2.24 3hd6A1 GLN 390 HB3 -0.10 0.21 0.10 -0.04 2.02 2.19 3hd6A1 GLN 390 HG2 -0.06 0.02 0.03 -0.04 2.40 2.35 3hd6A1 GLN 390 HG3 -0.05 -0.10 -0.10 -0.04 2.39 2.10 3hd6A1 GLN 390 HE21 -0.05 0.47 0.18 -0.04 6.97 7.54 3hd6A1 GLN 390 HE22 -0.03 -0.19 0.09 -0.04 7.69 7.52 3hd6A1 GLY 391 H -0.13 0.57 -0.27 -0.55 8.43 8.06 3hd6A1 GLY 391 HA2 -0.07 0.01 0.46 -0.51 4.01 3.90 3hd6A1 GLY 391 HA3 -0.09 0.10 0.33 -0.51 4.01 3.83 3hd6A1 LYS 392 H -0.16 0.44 -0.15 -0.55 8.42 7.99 3hd6A1 LYS 392 HA -0.28 -0.01 0.42 -0.75 4.32 3.70 3hd6A1 LYS 392 HB2 -0.29 0.12 0.08 -0.04 1.87 1.73 3hd6A1 LYS 392 HB3 -0.45 -0.07 0.07 -0.04 1.79 1.30 3hd6A1 LYS 392 HG2 -0.19 0.23 0.09 -0.04 1.46 1.55 3hd6A1 LYS 392 HG3 -0.13 -0.07 0.00 -0.04 1.46 1.22 3hd6A1 LYS 392 HD2 -0.11 -0.06 -0.01 -0.04 1.69 1.47 3hd6A1 LYS 392 HD3 -0.13 -0.07 -0.08 -0.04 1.68 1.36 3hd6A1 LYS 392 HE2 -0.12 0.11 -0.02 -0.04 2.99 2.91 3hd6A1 LYS 392 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.77 3hd6A1 PHE 393 H -0.00 0.53 -0.17 -0.55 8.34 8.15 3hd6A1 PHE 393 HA -0.44 -0.02 0.56 -0.75 4.62 3.96 3hd6A1 PHE 393 HB2 -0.17 0.15 0.19 -0.04 3.15 3.28 3hd6A1 PHE 393 HB3 -0.09 0.09 0.03 -0.04 3.06 3.05 3hd6A1 PHE 393 HD2 -0.11 0.10 0.09 -0.04 7.28 7.32 3hd6A1 PHE 393 HE2 0.04 -0.02 0.01 -0.04 7.38 7.37 3hd6A1 PHE 393 HZ 0.11 -0.04 -0.00 -0.04 7.32 7.34 3hd6A1 GLN 394 H -0.04 0.62 -0.08 -0.55 8.47 8.42 3hd6A1 GLN 394 HA 0.00 -0.01 0.55 -0.75 4.36 4.15 3hd6A1 GLN 394 HB2 -0.05 0.18 0.20 -0.04 2.15 2.45 3hd6A1 GLN 394 HB3 -0.02 -0.07 -0.00 -0.04 2.02 1.89 3hd6A1 GLN 394 HG2 -0.03 0.33 0.08 -0.04 2.40 2.73 3hd6A1 GLN 394 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 3hd6A1 GLN 394 HE21 0.00 0.43 0.16 -0.04 6.97 7.53 3hd6A1 GLN 394 HE22 0.00 -0.07 -0.01 -0.04 7.69 7.57 3hd6A1 ILE 395 H -0.12 0.47 -0.19 -0.55 8.25 7.87 3hd6A1 ILE 395 HA -0.01 -0.02 0.47 -0.75 4.18 3.86 3hd6A1 ILE 395 HB -0.15 0.23 0.18 -0.04 1.89 2.10 3hd6A1 ILE 395 HG12 -0.07 0.20 0.11 -0.04 1.49 1.69 3hd6A1 ILE 395 HG13 -0.06 -0.02 0.03 -0.04 1.21 1.12 3hd6A1 ILE 395 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.82 3hd6A1 ILE 395 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 3hd6A1 TYR 396 H -0.19 0.46 -0.13 -0.55 8.29 7.88 3hd6A1 TYR 396 HA -0.11 -0.01 0.46 -0.75 4.56 4.14 3hd6A1 TYR 396 HB2 -0.26 0.17 0.20 -0.04 3.06 3.13 3hd6A1 TYR 396 HB3 -0.22 -0.06 0.03 -0.04 2.98 2.70 3hd6A1 TYR 396 HD2 -0.78 -0.04 -0.03 -0.04 7.15 6.27 3hd6A1 TYR 396 HE2 -0.45 -0.03 -0.03 -0.04 6.85 6.30 3hd6A1 GLY 397 H 0.05 0.65 -0.20 -0.55 8.43 8.38 3hd6A1 GLY 397 HA2 0.02 -0.01 0.38 -0.51 4.01 3.89 3hd6A1 GLY 397 HA3 0.02 0.08 0.28 -0.51 4.01 3.88 3hd6A1 LEU 398 H 0.03 0.48 -0.21 -0.55 8.37 8.13 3hd6A1 LEU 398 HA 0.05 -0.04 0.50 -0.75 4.35 4.10 3hd6A1 LEU 398 HB2 0.03 0.01 0.09 -0.04 1.64 1.74 3hd6A1 LEU 398 HB3 0.02 0.18 0.16 -0.04 1.64 1.96 3hd6A1 LEU 398 HG 0.02 0.00 -0.18 -0.04 1.64 1.44 3hd6A1 LEU 398 HD13 0.07 -0.03 0.04 -0.04 0.93 0.96 3hd6A1 LEU 398 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3hd6A1 LEU 399 H 0.04 0.59 -0.10 -0.55 8.37 8.35 3hd6A1 LEU 399 HA 0.01 -0.00 0.39 -0.75 4.35 4.00 3hd6A1 LEU 399 HB2 0.02 0.13 0.15 -0.04 1.64 1.89 3hd6A1 LEU 399 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 3hd6A1 LEU 399 HG 0.03 0.14 0.06 -0.04 1.64 1.84 3hd6A1 LEU 399 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 3hd6A1 LEU 399 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 3hd6A1 VAL 400 H 0.02 0.69 -0.08 -0.55 8.24 8.31 3hd6A1 VAL 400 HA 0.01 0.01 0.53 -0.75 4.13 3.92 3hd6A1 VAL 400 HB 0.00 0.09 0.11 -0.04 2.12 2.27 3hd6A1 VAL 400 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 3hd6A1 VAL 400 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.91 3hd6A1 THR 401 H 0.04 0.59 -0.22 -0.55 8.28 8.14 3hd6A1 THR 401 HA 0.09 0.00 0.38 -0.75 4.39 4.11 3hd6A1 THR 401 HB 0.10 0.12 0.13 -0.04 4.32 4.63 3hd6A1 THR 401 HG23 0.24 0.01 -0.19 -0.04 1.22 1.25 3hd6A1 LEU 402 H 0.07 0.56 -0.17 -0.55 8.37 8.29 3hd6A1 LEU 402 HA 0.10 0.01 0.38 -0.75 4.35 4.08 3hd6A1 LEU 402 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 3hd6A1 LEU 402 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 3hd6A1 LEU 402 HG 0.03 0.11 0.04 -0.04 1.64 1.78 3hd6A1 LEU 402 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3hd6A1 LEU 402 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.64 3hd6A1 ALA 403 H 0.05 0.49 -0.22 -0.55 8.40 8.17 3hd6A1 ALA 403 HA 0.04 0.01 0.45 -0.75 4.34 4.09 3hd6A1 ALA 403 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3hd6A1 MET 404 H 0.11 0.65 -0.10 -0.55 8.47 8.58 3hd6A1 MET 404 HA 0.14 -0.02 0.44 -0.75 4.52 4.33 3hd6A1 MET 404 HB2 0.21 0.13 0.13 -0.04 2.15 2.58 3hd6A1 MET 404 HB3 0.22 -0.05 -0.00 -0.04 2.03 2.16 3hd6A1 MET 404 HG2 0.06 0.09 0.07 -0.04 2.63 2.81 3hd6A1 MET 404 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 3hd6A1 MET 404 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3hd6A1 ALA 405 H 0.24 0.57 -0.19 -0.55 8.40 8.47 3hd6A1 ALA 405 HA 0.17 -0.00 0.40 -0.75 4.34 4.15 3hd6A1 ALA 405 HB3 0.13 -0.01 0.01 -0.04 1.41 1.51 3hd6A1 LEU 406 H 0.11 0.58 -0.18 -0.55 8.37 8.33 3hd6A1 LEU 406 HA 0.05 0.05 0.42 -0.75 4.35 4.12 3hd6A1 LEU 406 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 3hd6A1 LEU 406 HB3 0.05 0.07 0.20 -0.04 1.64 1.92 3hd6A1 LEU 406 HG 0.03 -0.01 -0.20 -0.04 1.64 1.41 3hd6A1 LEU 406 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3hd6A1 LEU 406 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 3hd6A1 MET 407 H 0.09 0.67 0.04 -0.55 8.47 8.72 3hd6A1 MET 407 HA 0.05 0.01 0.38 -0.75 4.52 4.21 3hd6A1 MET 407 HB2 0.09 0.05 0.15 -0.04 2.15 2.40 3hd6A1 MET 407 HB3 0.07 -0.04 0.01 -0.04 2.03 2.03 3hd6A1 MET 407 HG2 0.04 -0.04 0.04 -0.04 2.63 2.63 3hd6A1 MET 407 HG3 0.05 0.15 0.12 -0.04 2.56 2.84 3hd6A1 MET 407 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.98 3hd6A1 GLY 408 H 0.18 0.62 -0.08 -0.55 8.43 8.60 3hd6A1 GLY 408 HA2 0.19 -0.03 0.44 -0.51 4.01 4.10 3hd6A1 GLY 408 HA3 0.33 0.12 0.31 -0.51 4.01 4.26 3hd6A1 GLY 409 H 0.13 0.55 -0.30 -0.55 8.43 8.27 3hd6A1 GLY 409 HA2 -0.63 -0.06 0.41 -0.51 4.01 3.22 3hd6A1 GLY 409 HA3 -0.26 0.15 0.36 -0.51 4.01 3.75 3hd6A1 ILE 410 H -0.00 0.53 -0.16 -0.55 8.25 8.07 3hd6A1 ILE 410 HA -0.04 0.06 0.48 -0.75 4.18 3.93 3hd6A1 ILE 410 HB 0.01 0.11 0.19 -0.04 1.89 2.16 3hd6A1 ILE 410 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 3hd6A1 ILE 410 HG13 -0.00 0.14 0.07 -0.04 1.21 1.38 3hd6A1 ILE 410 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3hd6A1 ILE 410 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 3hd6A1 ILE 411 H 0.01 0.49 -0.08 -0.55 8.25 8.13 3hd6A1 ILE 411 HA -0.02 0.01 0.34 -0.75 4.18 3.76 3hd6A1 ILE 411 HB 0.01 0.10 0.18 -0.04 1.89 2.15 3hd6A1 ILE 411 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3hd6A1 ILE 411 HG13 0.03 0.22 0.12 -0.04 1.21 1.54 3hd6A1 ILE 411 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 3hd6A1 ILE 411 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.84 3hd6A1 VAL 412 H -0.02 0.64 -0.05 -0.55 8.24 8.27 3hd6A1 VAL 412 HA -0.19 -0.01 0.36 -0.75 4.13 3.55 3hd6A1 VAL 412 HB -0.01 0.06 0.09 -0.04 2.12 2.22 3hd6A1 VAL 412 HG13 0.17 -0.02 -0.09 -0.04 0.97 0.99 3hd6A1 VAL 412 HG23 0.16 0.03 0.02 -0.04 0.95 1.12 3hd6A1 GLY 413 H -0.11 0.65 -0.17 -0.55 8.43 8.25 3hd6A1 GLY 413 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.84 3hd6A1 GLY 413 HA3 -0.06 0.16 0.36 -0.51 4.01 3.95 3hd6A1 LEU 414 H -0.03 0.58 -0.19 -0.55 8.37 8.18 3hd6A1 LEU 414 HA 0.00 0.04 0.35 -0.75 4.35 3.98 3hd6A1 LEU 414 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 3hd6A1 LEU 414 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 3hd6A1 LEU 414 HG -0.01 0.16 0.11 -0.04 1.64 1.86 3hd6A1 LEU 414 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.80 3hd6A1 LEU 414 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3hd6A1 ILE 415 H -0.00 0.42 -0.17 -0.55 8.25 7.94 3hd6A1 ILE 415 HA 0.15 0.00 0.54 -0.75 4.18 4.13 3hd6A1 ILE 415 HB -0.04 0.12 0.18 -0.04 1.89 2.11 3hd6A1 ILE 415 HG12 0.06 -0.07 0.03 -0.04 1.49 1.47 3hd6A1 ILE 415 HG13 -0.03 0.13 0.07 -0.04 1.21 1.34 3hd6A1 ILE 415 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 3hd6A1 ILE 415 HD13 -0.34 -0.03 -0.06 -0.04 0.88 0.40 3hd6A1 LEU 416 H 0.05 0.64 -0.03 -0.55 8.37 8.48 3hd6A1 LEU 416 HA 0.14 -0.06 0.41 -0.75 4.35 4.09 3hd6A1 LEU 416 HB2 0.03 0.18 0.12 -0.04 1.64 1.92 3hd6A1 LEU 416 HB3 0.04 -0.09 0.05 -0.04 1.64 1.60 3hd6A1 LEU 416 HG -0.01 0.20 0.01 -0.04 1.64 1.80 3hd6A1 LEU 416 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 3hd6A1 LEU 416 HD23 -0.21 -0.06 0.01 -0.04 0.89 0.58 3hd6A1 ARG 417 H 0.08 0.35 -0.36 -0.55 8.46 7.98 3hd6A1 ARG 417 HA 0.03 0.04 0.45 -0.75 4.34 4.11 3hd6A1 ARG 417 HB2 0.01 0.09 0.01 -0.04 1.90 1.96 3hd6A1 ARG 417 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 3hd6A1 ARG 417 HG2 -0.05 -0.10 -0.03 -0.04 1.67 1.44 3hd6A1 ARG 417 HG3 -0.04 -0.02 0.10 -0.04 1.67 1.67 3hd6A1 ARG 417 HD2 -0.02 0.00 0.07 -0.04 3.22 3.24 3hd6A1 ARG 417 HD3 -0.00 0.14 -0.05 -0.04 3.22 3.26 3hd6A1 LEU 418 H 0.09 0.32 -0.37 -0.55 8.37 7.86 3hd6A1 LEU 418 HA -0.39 0.04 0.47 -0.75 4.35 3.71 3hd6A1 LEU 418 HB2 -0.20 0.10 0.16 -0.04 1.64 1.66 3hd6A1 LEU 418 HB3 -1.24 -0.12 0.08 -0.04 1.64 0.31 3hd6A1 LEU 418 HG 0.01 0.22 0.19 -0.04 1.64 2.01 3hd6A1 LEU 418 HD13 0.28 -0.02 0.09 -0.04 0.93 1.24 3hd6A1 LEU 418 HD23 -0.15 -0.03 0.05 -0.04 0.89 0.72 3hd6A1 PRO 419 HA -0.31 0.18 0.38 -0.51 4.44 4.18 3hd6A1 PRO 419 HB2 -0.25 -0.06 0.21 -0.04 2.28 2.14 3hd6A1 PRO 419 HB3 -0.28 0.06 0.17 -0.04 2.02 1.93 3hd6A1 PRO 419 HG2 -0.45 -0.00 0.01 -0.04 2.03 1.54 3hd6A1 PRO 419 HG3 -0.28 0.01 0.10 -0.04 2.03 1.81 3hd6A1 PRO 419 HD2 -1.09 0.04 0.19 -0.04 3.68 2.79 3hd6A1 PRO 419 HD3 -0.42 0.19 0.25 -0.04 3.65 3.62 3hd6A1 PHE 420 H -1.18 0.29 -0.63 -0.55 8.34 6.26 3hd6A1 PHE 420 HA -0.37 0.18 0.40 -0.75 4.62 4.07 3hd6A1 PHE 420 HB2 -2.10 0.04 -0.06 -0.04 3.15 0.98 3hd6A1 PHE 420 HB3 -0.67 -0.03 0.05 -0.04 3.06 2.38 3hd6A1 PHE 420 HD2 -0.60 0.05 -0.12 -0.04 7.28 6.58 3hd6A1 PHE 420 HE2 -0.16 0.01 -0.02 -0.04 7.38 7.16 3hd6A1 PHE 420 HZ -0.13 -0.01 -0.00 -0.04 7.32 7.14 3hd6A1 TRP 421 H -0.25 0.25 -0.12 -0.55 7.97 7.31 3hd6A1 TRP 421 HA 0.05 0.14 0.29 -0.75 4.62 4.34 3hd6A1 TRP 421 HB2 -0.00 0.05 0.04 -0.04 3.23 3.27 3hd6A1 TRP 421 HB3 -0.00 -0.18 0.05 -0.04 3.23 3.05 3hd6A1 TRP 421 HD1 -0.03 0.35 0.13 -0.04 7.22 7.63 3hd6A1 TRP 421 HE1 -0.00 0.53 0.17 -0.04 10.20 10.86 3hd6A1 TRP 421 HE3 0.05 -0.00 -0.20 -0.04 7.59 7.40 3hd6A1 TRP 421 HZ2 0.15 0.06 -0.02 -0.04 7.44 7.60 3hd6A1 TRP 421 HZ3 0.04 -0.02 -0.08 -0.04 7.13 7.03 3hd6A1 TRP 421 HH2 0.11 -0.01 -0.04 -0.04 7.19 7.20 3hd6A1 GLY 422 H 0.08 0.23 -0.21 -0.55 8.43 7.98 3hd6A1 GLY 422 HA2 0.11 0.37 0.29 -0.51 4.01 4.26 3hd6A1 GLY 422 HA3 0.17 -0.04 0.39 -0.51 4.01 4.03 3hd6A1 GLN 423 H 0.14 -0.03 -0.23 -0.55 8.47 7.80 3hd6A1 GLN 423 HA 0.21 -0.06 0.44 -0.75 4.36 4.20 3hd6A1 GLN 423 HB2 0.05 0.23 0.08 -0.04 2.15 2.47 3hd6A1 GLN 423 HB3 0.12 -0.14 0.12 -0.04 2.02 2.08 3hd6A1 GLN 423 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 3hd6A1 GLN 423 HG3 -0.02 0.09 -0.02 -0.04 2.39 2.39 3hd6A1 GLN 423 HE21 -0.00 0.44 -0.06 -0.04 6.97 7.31 3hd6A1 GLN 423 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.61 3hd6A1 PRO 424 HA 0.03 0.09 0.44 -0.51 4.44 4.48 3hd6A1 PRO 424 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.18 3hd6A1 PRO 424 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 3hd6A1 PRO 424 HG2 -0.03 0.06 -0.12 -0.04 2.03 1.90 3hd6A1 PRO 424 HG3 0.09 -0.01 -0.05 -0.04 2.03 2.02 3hd6A1 PRO 424 HD2 0.08 0.27 -0.01 -0.04 3.68 3.98 3hd6A1 PRO 424 HD3 0.27 0.00 -0.05 -0.04 3.65 3.83 3hd6A1 SER 425 H 0.04 0.05 0.11 -0.55 8.46 8.12 3hd6A1 SER 425 HA -0.11 0.21 0.56 -0.75 4.49 4.40 3hd6A1 SER 425 HB2 0.17 -0.06 0.14 -0.04 3.95 4.16 3hd6A1 SER 425 HB3 0.23 0.12 0.12 -0.04 3.93 4.35 3hd6A1 ASP 426 H -0.02 0.15 0.12 -0.55 8.40 8.10 3hd6A1 ASP 426 HA -0.06 0.18 0.24 -0.75 4.63 4.23 3hd6A1 ASP 426 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.70 3hd6A1 ASP 426 HB3 -0.02 0.13 -0.30 -0.04 2.70 2.47 3hd6A1 GLU 427 H 0.06 0.02 -0.32 -0.55 8.60 7.81 3hd6A1 GLU 427 HA 0.04 0.17 0.52 -0.75 4.29 4.26 3hd6A1 GLU 427 HB2 0.04 0.11 0.10 -0.04 2.09 2.31 3hd6A1 GLU 427 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 3hd6A1 GLU 427 HG2 0.10 -0.11 -0.05 -0.04 2.34 2.24 3hd6A1 GLU 427 HG3 0.06 0.05 -0.18 -0.04 2.34 2.23 3hd6A1 ASN 428 H 0.01 0.41 -0.42 -0.55 8.53 7.98 3hd6A1 ASN 428 HA 0.02 0.22 0.84 -0.75 4.76 5.08 3hd6A1 ASN 428 HB2 0.03 -0.11 0.09 -0.04 2.88 2.85 3hd6A1 ASN 428 HB3 0.00 -0.00 0.22 -0.04 2.79 2.97 3hd6A1 ASN 428 HD21 0.07 0.02 -0.04 -0.04 7.03 7.04 3hd6A1 ASN 428 HD22 0.11 -0.09 -0.00 -0.04 7.74 7.71 3hd6A1 CYS 429 H -0.07 0.12 -0.24 -0.55 8.50 7.75 3hd6A1 CYS 429 HA -0.26 0.18 0.78 -0.75 4.58 4.54 3hd6A1 CYS 429 HB2 -0.44 -0.02 0.01 -0.04 2.97 2.47 3hd6A1 CYS 429 HB3 -1.25 0.02 -0.02 -0.04 2.97 1.68 3hd6A1 PHE 430 H -0.72 0.59 0.30 -0.55 8.34 7.96 3hd6A1 PHE 430 HA -0.66 -0.08 0.30 -0.75 4.62 3.43 3hd6A1 PHE 430 HB2 -0.08 0.13 0.02 -0.04 3.15 3.19 3hd6A1 PHE 430 HB3 -0.15 -0.06 0.05 -0.04 3.06 2.86 3hd6A1 PHE 430 HD2 -0.18 0.05 -0.18 -0.04 7.28 6.93 3hd6A1 PHE 430 HE2 -0.04 0.13 -0.07 -0.04 7.38 7.35 3hd6A1 PHE 430 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 3hd6A1 GLU 431 H 0.10 0.23 -0.22 -0.55 8.60 8.16 3hd6A1 GLU 431 HA 0.15 0.18 0.91 -0.75 4.29 4.78 3hd6A1 GLU 431 HB2 0.07 0.15 -0.22 -0.04 2.09 2.05 3hd6A1 GLU 431 HB3 0.07 0.18 0.00 -0.04 1.99 2.19 3hd6A1 GLU 431 HG2 0.04 0.08 -0.03 -0.04 2.34 2.40 3hd6A1 GLU 431 HG3 0.06 -0.27 -0.16 -0.04 2.34 1.93 3hd6A1 ASP 432 H 0.10 0.75 0.32 -0.55 8.40 9.03 3hd6A1 ASP 432 HA 0.21 0.02 0.44 -0.75 4.63 4.55 3hd6A1 ASP 432 HB2 -0.23 0.09 0.16 -0.04 2.71 2.69 3hd6A1 ASP 432 HB3 -0.16 0.00 -0.04 -0.04 2.70 2.46 3hd6A1 ALA 433 H 0.06 0.12 -0.16 -0.55 8.40 7.87 3hd6A1 ALA 433 HA 0.14 0.19 0.36 -0.75 4.34 4.27 3hd6A1 ALA 433 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 3hd6A1 VAL 434 H 0.06 0.27 -0.45 -0.55 8.24 7.57 3hd6A1 VAL 434 HA -0.08 0.03 0.49 -0.75 4.13 3.82 3hd6A1 VAL 434 HB -0.32 0.05 0.12 -0.04 2.12 1.94 3hd6A1 VAL 434 HG13 -0.67 -0.01 -0.02 -0.04 0.97 0.23 3hd6A1 VAL 434 HG23 -0.05 0.01 0.10 -0.04 0.95 0.97 3hd6A1 TYR 435 H 0.23 0.39 -0.04 -0.55 8.29 8.33 3hd6A1 TYR 435 HA 0.04 0.23 0.98 -0.75 4.56 5.06 3hd6A1 TYR 435 HB2 0.29 -0.04 0.06 -0.04 3.06 3.33 3hd6A1 TYR 435 HB3 -0.01 -0.07 0.13 -0.04 2.98 3.00 3hd6A1 TYR 435 HD2 0.27 -0.02 0.04 -0.04 7.15 7.40 3hd6A1 TYR 435 HE2 0.19 0.10 -0.01 -0.04 6.85 7.08 3hd6A1 TRP 436 H 0.39 0.41 0.06 -0.55 7.97 8.28 3hd6A1 TRP 436 HA 0.16 0.15 0.95 -0.75 4.62 5.12 3hd6A1 TRP 436 HB2 0.17 -0.06 -0.16 -0.04 3.23 3.14 3hd6A1 TRP 436 HB3 0.27 0.09 -0.10 -0.04 3.23 3.45 3hd6A1 TRP 436 HD1 0.10 0.14 0.02 -0.04 7.22 7.45 3hd6A1 TRP 436 HE1 -0.58 -0.06 -0.14 -0.04 10.20 9.38 3hd6A1 TRP 436 HE3 0.06 0.04 -0.00 -0.04 7.59 7.65 3hd6A1 TRP 436 HZ2 -0.18 -0.04 -0.19 -0.04 7.44 7.00 3hd6A1 TRP 436 HZ3 -0.07 0.01 -0.02 -0.04 7.13 7.01 3hd6A1 TRP 436 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 3hd6A1 GLU 437 H 0.25 0.12 0.09 -0.55 8.60 8.51 3hd6A1 GLU 437 HA 0.15 0.08 0.65 -0.75 4.29 4.42 3hd6A1 GLU 437 HB2 0.12 0.02 0.11 -0.04 2.09 2.29 3hd6A1 GLU 437 HB3 0.18 -0.04 0.11 -0.04 1.99 2.19 3hd6A1 GLU 437 HG2 0.09 -0.03 -0.03 -0.04 2.34 2.33 3hd6A1 GLU 437 HG3 0.11 0.09 -0.22 -0.04 2.34 2.28 3hd6A1 MET 438 H 0.12 0.13 0.14 -0.55 8.47 8.32 3hd6A1 MET 438 HA 0.17 0.12 0.51 -0.75 4.52 4.57 3hd6A1 MET 438 HB2 0.06 -0.01 0.10 -0.04 2.15 2.26 3hd6A1 MET 438 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 3hd6A1 MET 438 HG2 0.09 0.14 0.05 -0.04 2.63 2.86 3hd6A1 MET 438 HG3 0.01 -0.02 0.03 -0.04 2.56 2.54 3hd6A1 MET 438 HE3 -0.26 -0.01 0.03 -0.04 2.10 1.81 3hd6A1 PRO 439 HA 0.11 0.05 0.32 -0.51 4.44 4.41 3hd6A1 PRO 439 HB2 0.07 -0.08 0.05 -0.04 2.28 2.28 3hd6A1 PRO 439 HB3 0.10 0.04 0.10 -0.04 2.02 2.21 3hd6A1 PRO 439 HG2 0.10 0.05 0.09 -0.04 2.03 2.23 3hd6A1 PRO 439 HG3 0.28 0.08 0.10 -0.04 2.03 2.45 3hd6A1 PRO 439 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 3hd6A1 PRO 439 HD3 0.31 0.22 0.21 -0.04 3.65 4.35 3hd6A1 GLU 440 H 0.06 0.16 0.18 -0.55 8.60 8.45 3hd6A1 GLU 440 HA 0.04 0.08 0.42 -0.75 4.29 4.08 3hd6A1 GLU 440 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 3hd6A1 GLU 440 HB3 0.03 0.08 0.05 -0.04 1.99 2.11 3hd6A1 GLU 440 HG2 0.05 0.05 0.04 -0.04 2.34 2.44 3hd6A1 GLU 440 HG3 0.05 -0.04 0.08 -0.04 2.34 2.40 3hd6A1 GLY 441 H 0.04 0.00 -0.14 -0.55 8.43 7.79 3hd6A1 GLY 441 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 3hd6A1 GLY 441 HA3 0.03 -0.01 0.23 -0.51 4.01 3.75 3hd6A1 ASN 442 H 0.04 0.09 -0.50 -0.55 8.53 7.61 3hd6A1 ASN 442 HA 0.02 0.14 0.77 -0.75 4.76 4.94 3hd6A1 ASN 442 HB2 0.02 0.07 0.07 -0.04 2.88 3.00 3hd6A1 ASN 442 HB3 0.01 0.01 -0.04 -0.04 2.79 2.72 3hd6A1 ASN 442 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3hd6A1 ASN 442 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 3hd6A1 SER 443 H 0.03 0.33 -0.04 -0.55 8.46 8.23 3hd6A1 SER 443 HA 0.02 0.22 0.67 -0.75 4.49 4.64 3hd6A1 SER 443 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 3hd6A1 SER 443 HB3 0.02 -0.00 -0.09 -0.04 3.93 3.81