============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 28 1.040 2.838 -18.340 -9.321 -99.200 -91.000 TRP6 28 1.020 3.623 -19.717 -7.565 -99.200 -91.000 TYR 35 0.840 -7.979 -28.093 -7.815 -99.200 -91.000 HIS 45 0.900 5.350 -34.736 -12.486 -99.200 -91.000 PHE 46 1.000 2.954 -37.230 -19.561 -99.200 -91.000 HIS 49 0.900 8.577 -33.846 -15.877 -99.200 -91.000 PHE 51 1.000 1.840 -26.271 -20.455 -99.200 -91.000 PHE 52 1.000 9.510 -26.409 -18.711 -99.200 -91.000 PHE 66 1.000 14.466 -17.646 -23.852 -99.200 -91.000 PHE 67 1.000 12.907 -20.695 -20.304 -99.200 -91.000 PHE 77 1.000 6.239 -25.237 -7.010 -99.200 -91.000 TYR 82 0.840 1.025 -24.361 -5.217 -99.200 -91.000 TYR 85 0.840 3.863 -24.670 -16.100 -99.200 -91.000 TYR 86 0.840 10.051 -21.352 -10.295 -99.200 -91.000 HIS 93 0.900 18.741 -11.406 -22.348 -99.200 -91.000 PHE 105 1.000 -1.074 -20.952 -20.256 -99.200 -91.000 PHE 106 1.000 -1.872 -18.334 -24.223 -99.200 -91.000 HIS 107 0.900 0.612 -20.247 -29.569 -99.200 -91.000 PHE 110 1.000 0.411 -30.806 -24.666 -99.200 -91.000 PHE 123 1.000 5.945 -44.887 -16.616 -99.200 -91.000 HIS 138 0.900 8.418 -35.828 4.638 -99.200 -91.000 TYR 146 0.840 -5.680 -35.757 3.795 -99.200 -91.000 HIS 149 0.900 -10.117 -35.610 -0.918 -99.200 -91.000 TYR 153 0.840 -6.197 -39.775 -6.261 -99.200 -91.000 PHE 165 1.000 -1.656 -39.425 -17.087 -99.200 -91.000 HIS 172 0.900 -11.862 -34.029 -20.797 -99.200 -91.000 TYR 173 0.840 -6.019 -31.762 -15.273 -99.200 -91.000 PHE 177 1.000 -9.464 -28.929 -13.419 -99.200 -91.000 TYR 178 0.840 -2.551 -25.800 -17.228 -99.200 -91.000 TYR 182 0.840 -9.496 -23.434 -12.057 -99.200 -91.000 HIS 192 0.900 12.153 -1.497 -16.997 -99.200 -91.000 PHE 203 1.000 0.166 -15.533 -20.023 -99.200 -91.000 TYR 211 0.840 -14.916 -28.835 -14.612 -99.200 -91.000 TYR 213 0.840 -12.583 -29.548 -8.552 -99.200 -91.000 PHE 220 1.000 -5.302 -36.458 10.313 -99.200 -91.000 HIS 235 0.900 14.689 -42.987 6.141 -99.200 -91.000 TYR 240 0.840 0.422 -35.175 15.928 -99.200 -91.000 TYR 251 0.840 0.435 -14.514 9.631 -99.200 -91.000 PHE 269 1.000 18.236 -29.289 15.689 -99.200 -91.000 TYR 280 0.840 22.172 -34.513 9.813 -99.200 -91.000 PHE 283 1.000 11.726 -32.254 8.262 -99.200 -91.000 TYR 285 0.840 6.054 -31.362 6.107 -99.200 -91.000 HIS 286 0.900 2.622 -24.476 7.973 -99.200 -91.000 PHE 289 1.000 -3.167 -29.964 1.625 -99.200 -91.000 TYR 298 0.840 12.220 -37.720 8.120 -99.200 -91.000 HIS 303 0.900 16.375 -50.047 10.184 -99.200 -91.000 TYR 311 0.840 7.813 -46.152 23.906 -99.200 -91.000 HIS 365 0.900 -4.459 -7.136 -2.512 -99.200 -91.000 HIS 412 0.900 1.744 -42.312 26.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hdiA1 ILE 2 HA -0.04 0.07 0.46 -0.75 4.18 3.92 3hdiA1 ILE 2 HB -0.07 -0.08 0.07 -0.04 1.89 1.77 3hdiA1 ILE 2 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.45 3hdiA1 ILE 2 HG13 -0.03 -0.08 0.06 -0.04 1.21 1.12 3hdiA1 ILE 2 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 3hdiA1 ILE 2 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 3hdiA1 ASN 3 H -0.04 0.10 0.21 -0.55 8.53 8.26 3hdiA1 ASN 3 HA -0.06 0.08 0.58 -0.75 4.76 4.60 3hdiA1 ASN 3 HB2 -0.02 -0.07 0.13 -0.04 2.88 2.88 3hdiA1 ASN 3 HB3 -0.02 -0.01 -0.04 -0.04 2.79 2.68 3hdiA1 ASN 3 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 3hdiA1 ASN 3 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3hdiA1 THR 4 H -0.03 0.23 0.30 -0.55 8.28 8.22 3hdiA1 THR 4 HA -0.00 0.23 0.94 -0.75 4.39 4.80 3hdiA1 THR 4 HB 0.03 -0.04 0.01 -0.04 4.32 4.28 3hdiA1 THR 4 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 3hdiA1 MET 5 H 0.01 0.30 0.19 -0.55 8.47 8.42 3hdiA1 MET 5 HA 0.01 0.08 0.76 -0.75 4.52 4.62 3hdiA1 MET 5 HB2 0.01 0.00 -0.35 -0.04 2.15 1.77 3hdiA1 MET 5 HB3 0.01 -0.10 0.06 -0.04 2.03 1.96 3hdiA1 MET 5 HG2 0.02 0.03 -0.14 -0.04 2.63 2.50 3hdiA1 MET 5 HG3 0.01 0.04 0.06 -0.04 2.56 2.64 3hdiA1 MET 5 HE3 0.03 -0.00 -0.10 -0.04 2.10 1.99 3hdiA1 THR 6 H 0.02 0.19 0.14 -0.55 8.28 8.08 3hdiA1 THR 6 HA 0.02 0.36 1.13 -0.75 4.39 5.15 3hdiA1 THR 6 HB 0.02 -0.08 0.16 -0.04 4.32 4.37 3hdiA1 THR 6 HG23 0.01 0.11 -0.08 -0.04 1.22 1.22 3hdiA1 LEU 7 H 0.03 0.73 0.16 -0.55 8.37 8.75 3hdiA1 LEU 7 HA 0.04 0.06 0.50 -0.75 4.35 4.19 3hdiA1 LEU 7 HB2 0.07 -0.02 0.06 -0.04 1.64 1.71 3hdiA1 LEU 7 HB3 0.06 -0.11 0.17 -0.04 1.64 1.71 3hdiA1 LEU 7 HG 0.05 0.07 -0.12 -0.04 1.64 1.60 3hdiA1 LEU 7 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 3hdiA1 LEU 7 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 3hdiA1 ASP 8 H 0.04 0.13 0.17 -0.55 8.40 8.19 3hdiA1 ASP 8 HA 0.03 0.19 0.50 -0.75 4.63 4.60 3hdiA1 ASP 8 HB2 0.03 -0.01 0.14 -0.04 2.71 2.84 3hdiA1 ASP 8 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 3hdiA1 ASN 9 H 0.06 0.05 -0.09 -0.55 8.53 8.00 3hdiA1 ASN 9 HA 0.06 0.13 0.63 -0.75 4.76 4.82 3hdiA1 ASN 9 HB2 0.11 -0.01 -0.04 -0.04 2.88 2.90 3hdiA1 ASN 9 HB3 0.09 0.09 0.13 -0.04 2.79 3.06 3hdiA1 ASN 9 HD21 0.18 0.31 0.23 -0.04 7.03 7.71 3hdiA1 ASN 9 HD22 0.17 0.65 0.09 -0.04 7.74 8.60 3hdiA1 GLY 10 H 0.05 0.18 -0.52 -0.55 8.43 7.60 3hdiA1 GLY 10 HA2 0.03 0.05 0.20 -0.51 4.01 3.78 3hdiA1 GLY 10 HA3 0.04 0.08 0.67 -0.51 4.01 4.29 3hdiA1 VAL 11 H 0.07 -0.08 -0.21 -0.55 8.24 7.48 3hdiA1 VAL 11 HA 0.03 0.40 0.52 -0.75 4.13 4.32 3hdiA1 VAL 11 HB 0.09 -0.13 0.06 -0.04 2.12 2.10 3hdiA1 VAL 11 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 3hdiA1 VAL 11 HG23 0.13 0.01 -0.01 -0.04 0.95 1.04 3hdiA1 ARG 12 H -0.02 0.48 0.41 -0.55 8.46 8.77 3hdiA1 ARG 12 HA 0.00 0.36 1.28 -0.75 4.34 5.22 3hdiA1 ARG 12 HB2 -0.03 -0.02 0.19 -0.04 1.90 2.00 3hdiA1 ARG 12 HB3 -0.02 -0.10 0.01 -0.04 1.80 1.65 3hdiA1 ARG 12 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.50 3hdiA1 ARG 12 HG3 -0.01 0.29 -0.11 -0.04 1.67 1.80 3hdiA1 ARG 12 HD2 -0.03 -0.09 -0.04 -0.04 3.22 3.02 3hdiA1 ARG 12 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3hdiA1 ILE 13 H -0.00 0.74 0.37 -0.55 8.25 8.81 3hdiA1 ILE 13 HA -0.03 0.22 1.07 -0.75 4.18 4.68 3hdiA1 ILE 13 HB 0.01 -0.07 0.08 -0.04 1.89 1.86 3hdiA1 ILE 13 HG12 0.02 0.06 -0.16 -0.04 1.49 1.36 3hdiA1 ILE 13 HG13 0.04 -0.05 -0.14 -0.04 1.21 1.02 3hdiA1 ILE 13 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 3hdiA1 ILE 13 HD13 -0.00 0.03 -0.31 -0.04 0.88 0.55 3hdiA1 ILE 14 H -0.02 0.83 0.34 -0.55 8.25 8.84 3hdiA1 ILE 14 HA -0.01 0.25 1.12 -0.75 4.18 4.79 3hdiA1 ILE 14 HB -0.03 -0.01 -0.07 -0.04 1.89 1.74 3hdiA1 ILE 14 HG12 -0.04 -0.05 -0.27 -0.04 1.49 1.09 3hdiA1 ILE 14 HG13 -0.02 0.19 -0.01 -0.04 1.21 1.32 3hdiA1 ILE 14 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.77 3hdiA1 ILE 14 HD13 -0.05 -0.04 -0.16 -0.04 0.88 0.59 3hdiA1 THR 15 H -0.02 0.63 0.19 -0.55 8.28 8.54 3hdiA1 THR 15 HA -0.00 0.32 1.21 -0.75 4.39 5.16 3hdiA1 THR 15 HB -0.00 -0.07 -0.02 -0.04 4.32 4.18 3hdiA1 THR 15 HG23 0.01 -0.01 -0.30 -0.04 1.22 0.88 3hdiA1 GLU 16 H -0.01 0.49 0.27 -0.55 8.60 8.81 3hdiA1 GLU 16 HA -0.02 0.10 0.77 -0.75 4.29 4.38 3hdiA1 GLU 16 HB2 -0.02 0.11 -0.10 -0.04 2.09 2.03 3hdiA1 GLU 16 HB3 -0.01 -0.10 0.15 -0.04 1.99 1.99 3hdiA1 GLU 16 HG2 -0.01 -0.06 -0.16 -0.04 2.34 2.06 3hdiA1 GLU 16 HG3 -0.02 0.08 0.10 -0.04 2.34 2.46 3hdiA1 LYS 17 H -0.01 0.17 0.17 -0.55 8.42 8.19 3hdiA1 LYS 17 HA -0.02 0.25 0.94 -0.75 4.32 4.74 3hdiA1 LYS 17 HB2 -0.00 0.00 0.14 -0.04 1.87 1.97 3hdiA1 LYS 17 HB3 -0.00 0.03 0.09 -0.04 1.79 1.86 3hdiA1 LYS 17 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.32 3hdiA1 LYS 17 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.34 3hdiA1 LYS 17 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3hdiA1 LYS 17 HD3 0.02 0.11 0.05 -0.04 1.68 1.81 3hdiA1 LYS 17 HE2 0.01 -0.04 -0.23 -0.04 2.99 2.69 3hdiA1 LYS 17 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 3hdiA1 MET 18 H -0.01 0.90 0.32 -0.55 8.47 9.14 3hdiA1 MET 18 HA -0.00 0.13 0.86 -0.75 4.52 4.76 3hdiA1 MET 18 HB2 -0.00 -0.12 0.10 -0.04 2.15 2.08 3hdiA1 MET 18 HB3 -0.00 -0.02 0.02 -0.04 2.03 1.99 3hdiA1 MET 18 HG2 -0.00 0.11 -0.07 -0.04 2.63 2.63 3hdiA1 MET 18 HG3 -0.01 -0.03 -0.45 -0.04 2.56 2.04 3hdiA1 MET 18 HE3 0.00 -0.00 -0.14 -0.04 2.10 1.92 3hdiA1 SER 19 H 0.01 0.18 0.13 -0.55 8.46 8.23 3hdiA1 SER 19 HA 0.02 0.15 0.57 -0.75 4.49 4.48 3hdiA1 SER 19 HB2 0.01 -0.02 0.12 -0.04 3.95 4.03 3hdiA1 SER 19 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 3hdiA1 THR 20 H 0.01 0.01 -0.02 -0.55 8.28 7.73 3hdiA1 THR 20 HA 0.01 0.07 0.34 -0.75 4.39 4.06 3hdiA1 THR 20 HB 0.01 0.04 0.08 -0.04 4.32 4.40 3hdiA1 THR 20 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 3hdiA1 VAL 21 H 0.01 0.07 -0.62 -0.55 8.24 7.15 3hdiA1 VAL 21 HA 0.01 0.23 0.90 -0.75 4.13 4.51 3hdiA1 VAL 21 HB 0.01 -0.31 0.21 -0.04 2.12 1.99 3hdiA1 VAL 21 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 3hdiA1 VAL 21 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 3hdiA1 ARG 22 H 0.02 0.01 0.28 -0.55 8.46 8.21 3hdiA1 ARG 22 HA 0.03 0.25 0.92 -0.75 4.34 4.78 3hdiA1 ARG 22 HB2 0.02 0.07 0.00 -0.04 1.90 1.95 3hdiA1 ARG 22 HB3 0.03 -0.03 0.09 -0.04 1.80 1.84 3hdiA1 ARG 22 HG2 0.03 0.02 0.08 -0.04 1.67 1.76 3hdiA1 ARG 22 HG3 0.04 -0.13 0.20 -0.04 1.67 1.74 3hdiA1 ARG 22 HD2 0.04 -0.04 0.10 -0.04 3.22 3.28 3hdiA1 ARG 22 HD3 0.05 0.01 0.23 -0.04 3.22 3.47 3hdiA1 SER 23 H 0.02 -0.06 0.23 -0.55 8.46 8.10 3hdiA1 SER 23 HA 0.04 0.18 1.02 -0.75 4.49 4.97 3hdiA1 SER 23 HB2 0.04 0.04 0.15 -0.04 3.95 4.13 3hdiA1 SER 23 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3hdiA1 VAL 24 H 0.04 0.38 0.30 -0.55 8.24 8.41 3hdiA1 VAL 24 HA 0.02 0.18 0.81 -0.75 4.13 4.39 3hdiA1 VAL 24 HB -0.00 0.04 -0.25 -0.04 2.12 1.87 3hdiA1 VAL 24 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 3hdiA1 VAL 24 HG23 0.02 0.02 -0.25 -0.04 0.95 0.71 3hdiA1 SER 25 H 0.04 0.52 0.33 -0.55 8.46 8.82 3hdiA1 SER 25 HA 0.09 0.31 1.09 -0.75 4.49 5.22 3hdiA1 SER 25 HB2 0.06 -0.00 -0.02 -0.04 3.95 3.95 3hdiA1 SER 25 HB3 0.09 0.10 -0.06 -0.04 3.93 4.02 3hdiA1 ILE 26 H 0.13 0.74 0.48 -0.55 8.25 9.06 3hdiA1 ILE 26 HA 0.11 0.28 1.12 -0.75 4.18 4.93 3hdiA1 ILE 26 HB 0.14 -0.04 0.06 -0.04 1.89 2.00 3hdiA1 ILE 26 HG12 0.10 -0.01 -0.23 -0.04 1.49 1.30 3hdiA1 ILE 26 HG13 0.11 0.02 -0.22 -0.04 1.21 1.09 3hdiA1 ILE 26 HG23 0.10 0.01 -0.05 -0.04 0.93 0.94 3hdiA1 ILE 26 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.85 3hdiA1 GLY 27 H 0.13 0.52 0.36 -0.55 8.43 8.90 3hdiA1 GLY 27 HA2 0.06 0.29 1.02 -0.51 4.01 4.87 3hdiA1 GLY 27 HA3 0.18 -0.03 0.30 -0.51 4.01 3.95 3hdiA1 ILE 28 H -0.10 0.68 0.32 -0.55 8.25 8.60 3hdiA1 ILE 28 HA -0.13 0.18 0.96 -0.75 4.18 4.44 3hdiA1 ILE 28 HB 0.01 -0.04 0.27 -0.04 1.89 2.09 3hdiA1 ILE 28 HG12 -0.26 0.02 -0.09 -0.04 1.49 1.12 3hdiA1 ILE 28 HG13 -0.04 -0.04 -0.15 -0.04 1.21 0.95 3hdiA1 ILE 28 HG23 -0.36 0.01 -0.11 -0.04 0.93 0.43 3hdiA1 ILE 28 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 3hdiA1 TRP 29 H 0.26 0.74 0.29 -0.55 7.97 8.72 3hdiA1 TRP 29 HA 0.01 0.21 1.07 -0.75 4.62 5.16 3hdiA1 TRP 29 HB2 -0.07 0.06 0.20 -0.04 3.23 3.38 3hdiA1 TRP 29 HB3 -0.05 0.04 -0.01 -0.04 3.23 3.17 3hdiA1 TRP 29 HD1 -0.05 0.11 -0.14 -0.04 7.22 7.10 3hdiA1 TRP 29 HE1 -0.02 -0.03 -0.16 -0.04 10.20 9.95 3hdiA1 TRP 29 HE3 -0.11 0.07 -0.14 -0.04 7.59 7.38 3hdiA1 TRP 29 HZ2 -0.07 -0.10 -0.10 -0.04 7.44 7.13 3hdiA1 TRP 29 HZ3 -0.07 -0.03 -0.15 -0.04 7.13 6.84 3hdiA1 TRP 29 HH2 0.10 -0.04 -0.11 -0.04 7.19 7.10 3hdiA1 VAL 30 H 0.05 0.49 0.36 -0.55 8.24 8.59 3hdiA1 VAL 30 HA 0.00 0.37 1.01 -0.75 4.13 4.76 3hdiA1 VAL 30 HB -0.18 -0.11 0.12 -0.04 2.12 1.91 3hdiA1 VAL 30 HG13 -0.60 -0.01 -0.17 -0.04 0.97 0.15 3hdiA1 VAL 30 HG23 -0.12 0.02 -0.18 -0.04 0.95 0.63 3hdiA1 GLY 31 H 0.12 0.62 0.30 -0.55 8.43 8.92 3hdiA1 GLY 31 HA2 0.14 0.07 0.44 -0.51 4.01 4.15 3hdiA1 GLY 31 HA3 0.15 0.09 0.50 -0.51 4.01 4.24 3hdiA1 THR 32 H -0.08 0.35 -0.37 -0.55 8.28 7.63 3hdiA1 THR 32 HA -0.82 0.23 0.82 -0.75 4.39 3.87 3hdiA1 THR 32 HB -0.68 0.10 -0.23 -0.04 4.32 3.48 3hdiA1 THR 32 HG23 -0.06 -0.02 -0.27 -0.04 1.22 0.83 3hdiA1 GLY 33 H 0.19 0.22 0.08 -0.55 8.43 8.37 3hdiA1 GLY 33 HA2 0.01 0.12 0.34 -0.51 4.01 3.98 3hdiA1 GLY 33 HA3 0.04 -0.00 -0.16 -0.51 4.01 3.37 3hdiA1 SER 34 H 0.02 0.42 0.21 -0.55 8.46 8.56 3hdiA1 SER 34 HA 0.07 -0.11 0.32 -0.75 4.49 4.02 3hdiA1 SER 34 HB2 0.10 0.08 -0.07 -0.04 3.95 4.02 3hdiA1 SER 34 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 3hdiA1 ARG 35 H -0.01 0.48 -0.37 -0.55 8.46 8.01 3hdiA1 ARG 35 HA -0.16 0.08 0.34 -0.75 4.34 3.85 3hdiA1 ARG 35 HB2 -0.20 -0.06 -0.01 -0.04 1.90 1.59 3hdiA1 ARG 35 HB3 -0.32 0.05 0.07 -0.04 1.80 1.55 3hdiA1 ARG 35 HG2 -0.19 -0.07 -0.03 -0.04 1.67 1.34 3hdiA1 ARG 35 HG3 -0.28 -0.09 -0.06 -0.04 1.67 1.20 3hdiA1 ARG 35 HD2 -0.55 -0.00 -0.08 -0.04 3.22 2.54 3hdiA1 ARG 35 HD3 -0.61 0.09 -0.43 -0.04 3.22 2.22 3hdiA1 TYR 36 H 0.11 0.29 -0.05 -0.55 8.29 8.09 3hdiA1 TYR 36 HA -0.14 0.12 0.50 -0.75 4.56 4.29 3hdiA1 TYR 36 HB2 -0.63 -0.03 0.07 -0.04 3.06 2.43 3hdiA1 TYR 36 HB3 -1.09 0.00 0.12 -0.04 2.98 1.97 3hdiA1 TYR 36 HD2 -0.84 -0.12 0.08 -0.04 7.15 6.23 3hdiA1 TYR 36 HE2 0.04 -0.04 0.01 -0.04 6.85 6.83 3hdiA1 GLU 37 H 0.10 0.21 -0.64 -0.55 8.60 7.72 3hdiA1 GLU 37 HA 0.27 0.07 0.52 -0.75 4.29 4.40 3hdiA1 GLU 37 HB2 0.23 0.14 -0.10 -0.04 2.09 2.31 3hdiA1 GLU 37 HB3 0.14 -0.04 -0.19 -0.04 1.99 1.85 3hdiA1 GLU 37 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3hdiA1 GLU 37 HG3 0.10 0.15 -0.08 -0.04 2.34 2.47 3hdiA1 SER 38 H 0.20 0.08 0.07 -0.55 8.46 8.26 3hdiA1 SER 38 HA 0.23 0.27 0.86 -0.75 4.49 5.10 3hdiA1 SER 38 HB2 0.15 0.01 0.07 -0.04 3.95 4.14 3hdiA1 SER 38 HB3 0.19 0.14 -0.04 -0.04 3.93 4.18 3hdiA1 ALA 39 H 0.21 0.23 0.10 -0.55 8.40 8.39 3hdiA1 ALA 39 HA -0.14 0.11 0.32 -0.75 4.34 3.88 3hdiA1 ALA 39 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 3hdiA1 GLU 40 H 0.05 0.06 -0.12 -0.55 8.60 8.05 3hdiA1 GLU 40 HA -0.00 0.05 0.42 -0.75 4.29 4.00 3hdiA1 GLU 40 HB2 0.07 0.04 0.00 -0.04 2.09 2.16 3hdiA1 GLU 40 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 3hdiA1 GLU 40 HG2 0.11 -0.03 -0.03 -0.04 2.34 2.34 3hdiA1 GLU 40 HG3 0.09 0.04 -0.02 -0.04 2.34 2.40 3hdiA1 GLU 41 H 0.11 0.34 -0.10 -0.55 8.60 8.40 3hdiA1 GLU 41 HA 0.34 0.22 0.77 -0.75 4.29 4.87 3hdiA1 GLU 41 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.14 3hdiA1 GLU 41 HB3 0.12 0.02 0.02 -0.04 1.99 2.11 3hdiA1 GLU 41 HG2 0.16 0.05 0.11 -0.04 2.34 2.62 3hdiA1 GLU 41 HG3 0.16 -0.17 0.04 -0.04 2.34 2.33 3hdiA1 ASN 42 H 0.02 0.47 -0.39 -0.55 8.53 8.08 3hdiA1 ASN 42 HA 0.08 -0.05 0.35 -0.75 4.76 4.39 3hdiA1 ASN 42 HB2 -0.39 0.09 -0.02 -0.04 2.88 2.51 3hdiA1 ASN 42 HB3 -0.20 -0.04 0.11 -0.04 2.79 2.63 3hdiA1 ASN 42 HD21 -0.10 0.08 -0.04 -0.04 7.03 6.93 3hdiA1 ASN 42 HD22 -0.44 -0.01 -0.04 -0.04 7.74 7.20 3hdiA1 GLY 43 H 0.08 0.10 0.18 -0.55 8.43 8.25 3hdiA1 GLY 43 HA2 0.10 0.26 0.21 -0.51 4.01 4.06 3hdiA1 GLY 43 HA3 0.14 0.24 0.58 -0.51 4.01 4.47 3hdiA1 ILE 44 H 0.06 0.53 -0.09 -0.55 8.25 8.20 3hdiA1 ILE 44 HA -0.65 0.05 0.29 -0.75 4.18 3.11 3hdiA1 ILE 44 HB -0.47 0.19 0.10 -0.04 1.89 1.67 3hdiA1 ILE 44 HG12 -0.58 0.05 -0.10 -0.04 1.49 0.82 3hdiA1 ILE 44 HG13 -0.66 -0.04 -0.12 -0.04 1.21 0.34 3hdiA1 ILE 44 HG23 -0.82 -0.02 -0.04 -0.04 0.93 0.01 3hdiA1 ILE 44 HD13 -0.93 -0.02 -0.13 -0.04 0.88 -0.25 3hdiA1 SER 45 H -0.20 0.09 -0.21 -0.55 8.46 7.59 3hdiA1 SER 45 HA -0.10 0.12 0.25 -0.75 4.49 4.01 3hdiA1 SER 45 HB2 0.01 -0.05 -0.11 -0.04 3.95 3.77 3hdiA1 SER 45 HB3 0.05 0.09 -0.20 -0.04 3.93 3.82 3hdiA1 HIS 46 H 0.12 0.13 -0.27 -0.55 8.41 7.84 3hdiA1 HIS 46 HA 0.04 0.04 0.41 -0.75 4.63 4.36 3hdiA1 HIS 46 HB2 0.01 -0.03 -0.01 -0.04 3.26 3.20 3hdiA1 HIS 46 HB3 0.02 0.20 0.08 -0.04 3.20 3.46 3hdiA1 HIS 46 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.90 3hdiA1 HIS 46 HE1 -0.52 -0.02 -0.05 -0.04 7.75 7.11 3hdiA1 PHE 47 H 0.18 0.53 -0.21 -0.55 8.34 8.28 3hdiA1 PHE 47 HA -0.13 0.04 0.42 -0.75 4.62 4.20 3hdiA1 PHE 47 HB2 0.12 0.14 0.03 -0.04 3.15 3.40 3hdiA1 PHE 47 HB3 -0.26 0.03 0.05 -0.04 3.06 2.84 3hdiA1 PHE 47 HD2 -0.17 -0.02 -0.05 -0.04 7.28 7.00 3hdiA1 PHE 47 HE2 -0.06 -0.04 -0.27 -0.04 7.38 6.97 3hdiA1 PHE 47 HZ -0.07 0.14 -0.04 -0.04 7.32 7.30 3hdiA1 LEU 48 H -0.11 0.64 -0.16 -0.55 8.37 8.19 3hdiA1 LEU 48 HA -0.51 -0.04 0.30 -0.75 4.35 3.35 3hdiA1 LEU 48 HB2 -0.25 0.05 0.09 -0.04 1.64 1.49 3hdiA1 LEU 48 HB3 0.02 0.15 0.06 -0.04 1.64 1.83 3hdiA1 LEU 48 HG 0.01 0.02 -0.21 -0.04 1.64 1.42 3hdiA1 LEU 48 HD13 -0.62 -0.02 -0.02 -0.04 0.93 0.22 3hdiA1 LEU 48 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.49 3hdiA1 GLU 49 H 0.07 0.33 -0.47 -0.55 8.60 7.98 3hdiA1 GLU 49 HA 0.68 0.05 0.31 -0.75 4.29 4.57 3hdiA1 GLU 49 HB2 0.10 0.04 0.01 -0.04 2.09 2.20 3hdiA1 GLU 49 HB3 -0.02 0.16 0.04 -0.04 1.99 2.12 3hdiA1 GLU 49 HG2 0.10 0.00 -0.06 -0.04 2.34 2.34 3hdiA1 GLU 49 HG3 -0.23 -0.04 -0.17 -0.04 2.34 1.86 3hdiA1 HIS 50 H 0.07 0.37 -0.31 -0.55 8.41 7.99 3hdiA1 HIS 50 HA 0.07 0.08 0.54 -0.75 4.63 4.57 3hdiA1 HIS 50 HB2 -0.06 0.13 0.19 -0.04 3.26 3.48 3hdiA1 HIS 50 HB3 -0.02 -0.07 -0.06 -0.04 3.20 3.01 3hdiA1 HIS 50 HD2 -0.30 0.01 -0.12 -0.04 6.97 6.51 3hdiA1 HIS 50 HE1 0.07 -0.03 -0.07 -0.04 7.75 7.67 3hdiA1 MET 51 H -0.23 0.74 0.01 -0.55 8.47 8.45 3hdiA1 MET 51 HA -0.15 -0.05 0.32 -0.75 4.52 3.90 3hdiA1 MET 51 HB2 -0.70 0.13 0.05 -0.04 2.15 1.59 3hdiA1 MET 51 HB3 -0.66 -0.05 -0.06 -0.04 2.03 1.22 3hdiA1 MET 51 HG2 -1.49 0.10 -0.07 -0.04 2.63 1.13 3hdiA1 MET 51 HG3 -1.07 -0.06 -0.10 -0.04 2.56 1.29 3hdiA1 MET 51 HE3 -0.08 -0.03 -0.05 -0.04 2.10 1.90 3hdiA1 PHE 52 H 0.21 0.31 -0.74 -0.55 8.34 7.57 3hdiA1 PHE 52 HA 0.00 0.08 0.37 -0.75 4.62 4.31 3hdiA1 PHE 52 HB2 0.13 0.13 -0.00 -0.04 3.15 3.36 3hdiA1 PHE 52 HB3 -0.35 -0.06 -0.07 -0.04 3.06 2.53 3hdiA1 PHE 52 HD2 -0.04 0.05 -0.17 -0.04 7.28 7.07 3hdiA1 PHE 52 HE2 -0.42 0.11 0.06 -0.04 7.38 7.09 3hdiA1 PHE 52 HZ -0.62 0.03 0.02 -0.04 7.32 6.71 3hdiA1 PHE 53 H 0.30 0.49 -0.51 -0.55 8.34 8.08 3hdiA1 PHE 53 HA 0.13 0.15 0.80 -0.75 4.62 4.95 3hdiA1 PHE 53 HB2 0.01 0.17 0.05 -0.04 3.15 3.35 3hdiA1 PHE 53 HB3 0.05 -0.09 0.10 -0.04 3.06 3.08 3hdiA1 PHE 53 HD2 0.12 0.08 -0.04 -0.04 7.28 7.40 3hdiA1 PHE 53 HE2 0.04 -0.00 -0.09 -0.04 7.38 7.29 3hdiA1 PHE 53 HZ -0.04 -0.03 -0.16 -0.04 7.32 7.05 3hdiA1 LYS 54 H 0.11 0.47 -0.21 -0.55 8.42 8.23 3hdiA1 LYS 54 HA 0.09 0.08 0.71 -0.75 4.32 4.44 3hdiA1 LYS 54 HB2 0.04 0.20 0.09 -0.04 1.87 2.15 3hdiA1 LYS 54 HB3 0.04 -0.13 0.11 -0.04 1.79 1.77 3hdiA1 LYS 54 HG2 0.04 0.10 -0.08 -0.04 1.46 1.48 3hdiA1 LYS 54 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.32 3hdiA1 LYS 54 HD2 0.07 0.05 -0.09 -0.04 1.69 1.68 3hdiA1 LYS 54 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 3hdiA1 LYS 54 HE2 0.04 0.15 0.09 -0.04 2.99 3.23 3hdiA1 LYS 54 HE3 0.04 -0.08 0.13 -0.04 2.99 3.04 3hdiA1 GLY 55 H 0.05 0.18 -0.36 -0.55 8.43 7.75 3hdiA1 GLY 55 HA2 0.02 0.04 0.17 -0.51 4.01 3.74 3hdiA1 GLY 55 HA3 0.02 0.09 0.99 -0.51 4.01 4.60 3hdiA1 THR 56 H -0.01 0.77 0.31 -0.55 8.28 8.80 3hdiA1 THR 56 HA -0.05 0.19 0.99 -0.75 4.39 4.76 3hdiA1 THR 56 HB 0.03 0.11 0.11 -0.04 4.32 4.53 3hdiA1 THR 56 HG23 -0.01 0.01 -0.36 -0.04 1.22 0.82 3hdiA1 ASN 57 H -0.01 0.41 0.21 -0.55 8.53 8.59 3hdiA1 ASN 57 HA -0.04 0.08 0.43 -0.75 4.76 4.47 3hdiA1 ASN 57 HB2 -0.07 0.00 0.13 -0.04 2.88 2.90 3hdiA1 ASN 57 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 3hdiA1 ASN 57 HD21 -0.06 -0.00 -0.00 -0.04 7.03 6.92 3hdiA1 ASN 57 HD22 -0.06 -0.02 0.03 -0.04 7.74 7.64 3hdiA1 THR 58 H -0.02 -0.03 -0.25 -0.55 8.28 7.42 3hdiA1 THR 58 HA -0.03 0.27 0.94 -0.75 4.39 4.82 3hdiA1 THR 58 HB -0.04 0.00 0.06 -0.04 4.32 4.30 3hdiA1 THR 58 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.96 3hdiA1 ARG 59 H -0.02 0.06 -0.14 -0.55 8.46 7.80 3hdiA1 ARG 59 HA -0.02 0.17 0.85 -0.75 4.34 4.58 3hdiA1 ARG 59 HB2 -0.03 -0.05 0.03 -0.04 1.90 1.81 3hdiA1 ARG 59 HB3 -0.03 0.04 -0.11 -0.04 1.80 1.67 3hdiA1 ARG 59 HG2 -0.08 0.08 -0.12 -0.04 1.67 1.51 3hdiA1 ARG 59 HG3 -0.07 -0.07 -0.31 -0.04 1.67 1.19 3hdiA1 ARG 59 HD2 -0.11 0.03 -0.08 -0.04 3.22 3.02 3hdiA1 ARG 59 HD3 -0.16 0.02 -0.12 -0.04 3.22 2.92 3hdiA1 SER 60 H 0.00 0.10 0.08 -0.55 8.46 8.10 3hdiA1 SER 60 HA 0.01 0.27 0.70 -0.75 4.49 4.72 3hdiA1 SER 60 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 3hdiA1 SER 60 HB3 0.01 0.13 0.07 -0.04 3.93 4.09 3hdiA1 ALA 61 H 0.04 0.30 0.15 -0.55 8.40 8.33 3hdiA1 ALA 61 HA 0.09 0.25 0.20 -0.75 4.34 4.13 3hdiA1 ALA 61 HB3 0.06 0.07 0.17 -0.04 1.41 1.66 3hdiA1 GLN 62 H 0.04 0.09 -0.13 -0.55 8.47 7.93 3hdiA1 GLN 62 HA 0.06 0.12 0.38 -0.75 4.36 4.17 3hdiA1 GLN 62 HB2 0.03 0.05 0.08 -0.04 2.15 2.27 3hdiA1 GLN 62 HB3 0.03 -0.04 0.03 -0.04 2.02 2.01 3hdiA1 GLN 62 HG2 0.03 0.00 -0.29 -0.04 2.40 2.10 3hdiA1 GLN 62 HG3 0.04 -0.00 0.05 -0.04 2.39 2.43 3hdiA1 GLN 62 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 3hdiA1 GLN 62 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 3hdiA1 GLU 63 H 0.04 0.06 -0.33 -0.55 8.60 7.82 3hdiA1 GLU 63 HA 0.04 0.07 0.45 -0.75 4.29 4.10 3hdiA1 GLU 63 HB2 0.01 0.00 0.09 -0.04 2.09 2.16 3hdiA1 GLU 63 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 3hdiA1 GLU 63 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 3hdiA1 GLU 63 HG3 0.02 -0.13 0.07 -0.04 2.34 2.26 3hdiA1 ILE 64 H 0.07 0.62 -0.23 -0.55 8.25 8.16 3hdiA1 ILE 64 HA 0.05 -0.01 0.36 -0.75 4.18 3.83 3hdiA1 ILE 64 HB 0.17 0.27 0.14 -0.04 1.89 2.44 3hdiA1 ILE 64 HG12 0.03 -0.04 -0.10 -0.04 1.49 1.34 3hdiA1 ILE 64 HG13 0.04 0.05 -0.22 -0.04 1.21 1.05 3hdiA1 ILE 64 HG23 0.34 -0.01 -0.11 -0.04 0.93 1.11 3hdiA1 ILE 64 HD13 0.06 0.01 -0.27 -0.04 0.88 0.64 3hdiA1 ALA 65 H 0.14 0.45 -0.13 -0.55 8.40 8.32 3hdiA1 ALA 65 HA 0.22 0.03 0.31 -0.75 4.34 4.14 3hdiA1 ALA 65 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 3hdiA1 GLU 66 H 0.08 0.61 -0.10 -0.55 8.60 8.65 3hdiA1 GLU 66 HA 0.04 0.01 0.40 -0.75 4.29 3.98 3hdiA1 GLU 66 HB2 0.06 0.05 0.15 -0.04 2.09 2.30 3hdiA1 GLU 66 HB3 0.04 -0.04 0.03 -0.04 1.99 1.97 3hdiA1 GLU 66 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 3hdiA1 GLU 66 HG3 0.04 0.26 0.12 -0.04 2.34 2.72 3hdiA1 PHE 67 H 0.14 0.55 -0.26 -0.55 8.34 8.22 3hdiA1 PHE 67 HA -0.09 0.00 0.40 -0.75 4.62 4.18 3hdiA1 PHE 67 HB2 -0.15 -0.01 0.09 -0.04 3.15 3.04 3hdiA1 PHE 67 HB3 -0.29 0.20 0.20 -0.04 3.06 3.14 3hdiA1 PHE 67 HD2 -0.80 0.03 -0.05 -0.04 7.28 6.42 3hdiA1 PHE 67 HE2 -0.35 -0.02 -0.10 -0.04 7.38 6.86 3hdiA1 PHE 67 HZ -0.06 -0.09 -0.41 -0.04 7.32 6.72 3hdiA1 PHE 68 H -0.01 0.52 -0.01 -0.55 8.34 8.29 3hdiA1 PHE 68 HA -0.51 -0.01 0.32 -0.75 4.62 3.66 3hdiA1 PHE 68 HB2 0.04 0.15 0.04 -0.04 3.15 3.33 3hdiA1 PHE 68 HB3 -0.04 -0.06 -0.06 -0.04 3.06 2.86 3hdiA1 PHE 68 HD2 0.08 0.01 -0.08 -0.04 7.28 7.24 3hdiA1 PHE 68 HE2 0.21 -0.01 -0.10 -0.04 7.38 7.44 3hdiA1 PHE 68 HZ 0.16 0.00 -0.14 -0.04 7.32 7.30 3hdiA1 ASP 69 H 0.01 0.39 -0.58 -0.55 8.40 7.67 3hdiA1 ASP 69 HA -0.01 0.04 0.57 -0.75 4.63 4.48 3hdiA1 ASP 69 HB2 0.01 0.15 0.15 -0.04 2.71 2.97 3hdiA1 ASP 69 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.57 3hdiA1 SER 70 H -0.12 0.52 -0.04 -0.55 8.46 8.28 3hdiA1 SER 70 HA -0.08 0.03 0.43 -0.75 4.49 4.11 3hdiA1 SER 70 HB2 -0.09 -0.09 0.16 -0.04 3.95 3.89 3hdiA1 SER 70 HB3 -0.06 0.03 0.17 -0.04 3.93 4.03 3hdiA1 ILE 71 H -0.22 0.19 -0.79 -0.55 8.25 6.87 3hdiA1 ILE 71 HA -0.26 0.19 0.92 -0.75 4.18 4.27 3hdiA1 ILE 71 HB -0.21 -0.13 0.23 -0.04 1.89 1.74 3hdiA1 ILE 71 HG12 -0.56 -0.06 -0.07 -0.04 1.49 0.76 3hdiA1 ILE 71 HG13 -0.42 0.11 0.01 -0.04 1.21 0.86 3hdiA1 ILE 71 HG23 -0.69 0.01 -0.12 -0.04 0.93 0.10 3hdiA1 ILE 71 HD13 0.04 -0.05 -0.09 -0.04 0.88 0.74 3hdiA1 GLY 72 H -0.08 0.43 -0.22 -0.55 8.43 8.01 3hdiA1 GLY 72 HA2 -0.03 0.00 0.37 -0.51 4.01 3.85 3hdiA1 GLY 72 HA3 -0.03 0.13 0.90 -0.51 4.01 4.50 3hdiA1 GLY 73 H -0.03 0.33 -0.13 -0.55 8.43 8.05 3hdiA1 GLY 73 HA2 0.00 0.11 0.23 -0.51 4.01 3.84 3hdiA1 GLY 73 HA3 -0.02 0.08 0.61 -0.51 4.01 4.18 3hdiA1 GLN 74 H -0.02 0.15 -0.19 -0.55 8.47 7.87 3hdiA1 GLN 74 HA -0.04 0.19 0.76 -0.75 4.36 4.51 3hdiA1 GLN 74 HB2 0.01 0.14 0.26 -0.04 2.15 2.52 3hdiA1 GLN 74 HB3 0.02 -0.09 0.15 -0.04 2.02 2.05 3hdiA1 GLN 74 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.35 3hdiA1 GLN 74 HG3 -0.01 0.07 -0.11 -0.04 2.39 2.30 3hdiA1 GLN 74 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 3hdiA1 GLN 74 HE22 0.00 0.06 -0.01 -0.04 7.69 7.71 3hdiA1 VAL 75 H -0.15 0.55 0.03 -0.55 8.24 8.12 3hdiA1 VAL 75 HA -0.29 0.19 1.02 -0.75 4.13 4.29 3hdiA1 VAL 75 HB -0.76 -0.05 -0.05 -0.04 2.12 1.22 3hdiA1 VAL 75 HG13 -0.27 -0.02 -0.11 -0.04 0.97 0.52 3hdiA1 VAL 75 HG23 -0.66 0.02 -0.15 -0.04 0.95 0.13 3hdiA1 ASN 76 H -0.68 0.69 0.36 -0.55 8.53 8.35 3hdiA1 ASN 76 HA -0.38 0.13 0.63 -0.75 4.76 4.39 3hdiA1 ASN 76 HB2 -0.26 0.09 -0.21 -0.04 2.88 2.45 3hdiA1 ASN 76 HB3 -0.65 -0.07 -0.13 -0.04 2.79 1.90 3hdiA1 ASN 76 HD21 -0.03 0.04 -0.13 -0.04 7.03 6.87 3hdiA1 ASN 76 HD22 0.08 -0.07 -0.22 -0.04 7.74 7.50 3hdiA1 ALA 77 H -0.24 0.25 0.21 -0.55 8.40 8.08 3hdiA1 ALA 77 HA -0.15 0.28 1.06 -0.75 4.34 4.78 3hdiA1 ALA 77 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 3hdiA1 PHE 78 H -0.00 0.51 0.34 -0.55 8.34 8.63 3hdiA1 PHE 78 HA -0.03 0.12 0.66 -0.75 4.62 4.62 3hdiA1 PHE 78 HB2 0.01 0.02 0.07 -0.04 3.15 3.21 3hdiA1 PHE 78 HB3 0.02 0.02 -0.27 -0.04 3.06 2.79 3hdiA1 PHE 78 HD2 0.05 0.02 -0.16 -0.04 7.28 7.15 3hdiA1 PHE 78 HE2 -0.03 -0.01 -0.15 -0.04 7.38 7.15 3hdiA1 PHE 78 HZ 0.51 0.02 -0.15 -0.04 7.32 7.66 3hdiA1 THR 79 H 0.09 0.21 0.16 -0.55 8.28 8.19 3hdiA1 THR 79 HA -0.30 0.16 1.06 -0.75 4.39 4.56 3hdiA1 THR 79 HB 0.13 -0.03 0.11 -0.04 4.32 4.48 3hdiA1 THR 79 HG23 0.00 0.03 -0.12 -0.04 1.22 1.08 3hdiA1 SER 80 H -0.48 0.77 0.36 -0.55 8.46 8.56 3hdiA1 SER 80 HA -0.11 0.20 0.86 -0.75 4.49 4.69 3hdiA1 SER 80 HB2 -0.65 0.05 -0.05 -0.04 3.95 3.26 3hdiA1 SER 80 HB3 -1.34 0.05 0.10 -0.04 3.93 2.70 3hdiA1 LYS 81 H -0.03 0.20 0.14 -0.55 8.42 8.17 3hdiA1 LYS 81 HA -0.03 0.02 0.71 -0.75 4.32 4.27 3hdiA1 LYS 81 HB2 0.05 0.03 0.07 -0.04 1.87 1.97 3hdiA1 LYS 81 HB3 -0.18 0.02 0.00 -0.04 1.79 1.59 3hdiA1 LYS 81 HG2 -0.02 0.04 -0.05 -0.04 1.46 1.39 3hdiA1 LYS 81 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.43 3hdiA1 LYS 81 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.49 3hdiA1 LYS 81 HD3 -0.30 0.02 -0.00 -0.04 1.68 1.36 3hdiA1 LYS 81 HE2 0.13 -0.08 -0.04 -0.04 2.99 2.96 3hdiA1 LYS 81 HE3 0.09 0.10 -0.01 -0.04 2.99 3.13 3hdiA1 GLU 82 H 0.02 0.09 -0.07 -0.55 8.60 8.09 3hdiA1 GLU 82 HA 0.38 0.13 0.75 -0.75 4.29 4.80 3hdiA1 GLU 82 HB2 0.36 0.03 -0.01 -0.04 2.09 2.43 3hdiA1 GLU 82 HB3 0.37 0.13 0.12 -0.04 1.99 2.57 3hdiA1 GLU 82 HG2 0.03 0.09 -0.16 -0.04 2.34 2.26 3hdiA1 GLU 82 HG3 0.13 -0.12 -0.34 -0.04 2.34 1.97 3hdiA1 TYR 83 H -0.18 0.10 -0.24 -0.55 8.29 7.42 3hdiA1 TYR 83 HA 0.01 0.20 0.48 -0.75 4.56 4.50 3hdiA1 TYR 83 HB2 0.15 0.10 0.05 -0.04 3.06 3.33 3hdiA1 TYR 83 HB3 0.12 0.21 -0.13 -0.04 2.98 3.13 3hdiA1 TYR 83 HD2 0.08 0.06 -0.37 -0.04 7.15 6.88 3hdiA1 TYR 83 HE2 0.14 0.01 -0.13 -0.04 6.85 6.83 3hdiA1 THR 84 H 0.06 0.67 0.48 -0.55 8.28 8.95 3hdiA1 THR 84 HA -0.37 0.08 1.08 -0.75 4.39 4.42 3hdiA1 THR 84 HB -0.03 -0.02 0.12 -0.04 4.32 4.36 3hdiA1 THR 84 HG23 -0.25 -0.00 -0.06 -0.04 1.22 0.86 3hdiA1 CYS 85 H -0.57 0.53 0.37 -0.55 8.50 8.28 3hdiA1 CYS 85 HA -0.50 0.33 1.13 -0.75 4.58 4.79 3hdiA1 CYS 85 HB2 -0.83 0.02 -0.33 -0.04 2.97 1.79 3hdiA1 CYS 85 HB3 -0.34 -0.09 0.05 -0.04 2.97 2.55 3hdiA1 TYR 86 H -0.20 0.44 0.27 -0.55 8.29 8.25 3hdiA1 TYR 86 HA -0.06 0.19 1.00 -0.75 4.56 4.94 3hdiA1 TYR 86 HB2 -0.14 -0.05 0.25 -0.04 3.06 3.08 3hdiA1 TYR 86 HB3 -0.10 0.02 0.05 -0.04 2.98 2.92 3hdiA1 TYR 86 HD2 -0.05 0.09 -0.01 -0.04 7.15 7.15 3hdiA1 TYR 86 HE2 0.15 0.06 -0.06 -0.04 6.85 6.96 3hdiA1 TYR 87 H -0.38 0.70 0.38 -0.55 8.29 8.43 3hdiA1 TYR 87 HA -0.02 0.25 1.09 -0.75 4.56 5.12 3hdiA1 TYR 87 HB2 -0.00 0.04 0.17 -0.04 3.06 3.23 3hdiA1 TYR 87 HB3 -0.14 -0.09 -0.04 -0.04 2.98 2.68 3hdiA1 TYR 87 HD2 -0.11 -0.05 -0.30 -0.04 7.15 6.65 3hdiA1 TYR 87 HE2 0.00 -0.02 -0.23 -0.04 6.85 6.56 3hdiA1 ALA 88 H 0.17 0.56 0.47 -0.55 8.40 9.06 3hdiA1 ALA 88 HA -0.03 0.24 0.90 -0.75 4.34 4.69 3hdiA1 ALA 88 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3hdiA1 LYS 89 H 0.05 0.86 0.41 -0.55 8.42 9.18 3hdiA1 LYS 89 HA 0.08 0.22 1.03 -0.75 4.32 4.90 3hdiA1 LYS 89 HB2 0.08 -0.04 0.00 -0.04 1.87 1.87 3hdiA1 LYS 89 HB3 0.05 0.04 0.19 -0.04 1.79 2.02 3hdiA1 LYS 89 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 3hdiA1 LYS 89 HG3 0.05 -0.08 -0.05 -0.04 1.46 1.35 3hdiA1 LYS 89 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.65 3hdiA1 LYS 89 HD3 0.03 0.08 -0.00 -0.04 1.68 1.75 3hdiA1 LYS 89 HE2 0.03 -0.15 0.02 -0.04 2.99 2.85 3hdiA1 LYS 89 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 3hdiA1 VAL 90 H 0.08 0.48 0.34 -0.55 8.24 8.59 3hdiA1 VAL 90 HA 0.05 0.32 0.82 -0.75 4.13 4.56 3hdiA1 VAL 90 HB 0.11 -0.05 0.06 -0.04 2.12 2.20 3hdiA1 VAL 90 HG13 0.08 0.04 -0.16 -0.04 0.97 0.89 3hdiA1 VAL 90 HG23 0.14 -0.01 -0.30 -0.04 0.95 0.74 3hdiA1 LEU 91 H 0.11 0.22 0.17 -0.55 8.37 8.31 3hdiA1 LEU 91 HA 0.06 0.13 0.75 -0.75 4.35 4.54 3hdiA1 LEU 91 HB2 0.18 0.00 0.13 -0.04 1.64 1.91 3hdiA1 LEU 91 HB3 0.08 0.02 0.10 -0.04 1.64 1.81 3hdiA1 LEU 91 HG 0.06 0.00 0.03 -0.04 1.64 1.69 3hdiA1 LEU 91 HD13 0.07 0.02 0.02 -0.04 0.93 1.00 3hdiA1 LEU 91 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 3hdiA1 ASP 92 H 0.05 0.77 0.43 -0.55 8.40 9.10 3hdiA1 ASP 92 HA 0.04 0.02 0.36 -0.75 4.63 4.30 3hdiA1 ASP 92 HB2 0.13 -0.02 0.08 -0.04 2.71 2.85 3hdiA1 ASP 92 HB3 0.04 0.14 0.20 -0.04 2.70 3.04 3hdiA1 ASP 93 H 0.03 0.11 -0.29 -0.55 8.40 7.71 3hdiA1 ASP 93 HA -0.01 0.07 0.50 -0.75 4.63 4.43 3hdiA1 ASP 93 HB2 -0.17 0.03 0.21 -0.04 2.71 2.73 3hdiA1 ASP 93 HB3 -0.04 0.01 0.11 -0.04 2.70 2.73 3hdiA1 HIS 94 H 0.11 0.35 -0.41 -0.55 8.41 7.91 3hdiA1 HIS 94 HA 0.09 0.14 0.81 -0.75 4.63 4.91 3hdiA1 HIS 94 HB2 0.05 0.06 0.01 -0.04 3.26 3.34 3hdiA1 HIS 94 HB3 0.08 -0.04 0.08 -0.04 3.20 3.27 3hdiA1 HIS 94 HD2 0.10 -0.08 0.08 -0.04 6.97 7.02 3hdiA1 HIS 94 HE1 0.02 0.01 0.00 -0.04 7.75 7.74 3hdiA1 ALA 95 H 0.12 0.34 0.04 -0.55 8.40 8.35 3hdiA1 ALA 95 HA 0.15 0.09 0.31 -0.75 4.34 4.13 3hdiA1 ALA 95 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 3hdiA1 GLY 96 H 0.10 0.16 -0.17 -0.55 8.43 7.97 3hdiA1 GLY 96 HA2 0.08 0.06 0.32 -0.51 4.01 3.96 3hdiA1 GLY 96 HA3 0.07 0.07 0.23 -0.51 4.01 3.87 3hdiA1 GLN 97 H 0.14 0.11 -0.27 -0.55 8.47 7.90 3hdiA1 GLN 97 HA 0.01 0.03 0.34 -0.75 4.36 3.99 3hdiA1 GLN 97 HB2 0.35 0.15 0.09 -0.04 2.15 2.70 3hdiA1 GLN 97 HB3 0.18 0.01 -0.01 -0.04 2.02 2.16 3hdiA1 GLN 97 HG2 0.08 0.01 0.01 -0.04 2.40 2.45 3hdiA1 GLN 97 HG3 0.13 -0.09 0.03 -0.04 2.39 2.41 3hdiA1 GLN 97 HE21 0.28 0.03 0.01 -0.04 6.97 7.25 3hdiA1 GLN 97 HE22 0.24 -0.02 -0.01 -0.04 7.69 7.86 3hdiA1 ALA 98 H 0.27 0.59 -0.19 -0.55 8.40 8.51 3hdiA1 ALA 98 HA 0.51 0.01 0.34 -0.75 4.34 4.45 3hdiA1 ALA 98 HB3 0.30 0.02 0.01 -0.04 1.41 1.70 3hdiA1 ILE 99 H 0.14 0.73 -0.10 -0.55 8.25 8.47 3hdiA1 ILE 99 HA 0.15 0.01 0.35 -0.75 4.18 3.93 3hdiA1 ILE 99 HB 0.11 0.10 0.09 -0.04 1.89 2.15 3hdiA1 ILE 99 HG12 0.14 -0.01 -0.08 -0.04 1.49 1.50 3hdiA1 ILE 99 HG13 0.20 -0.01 -0.02 -0.04 1.21 1.34 3hdiA1 ILE 99 HG23 0.07 0.04 -0.17 -0.04 0.93 0.82 3hdiA1 ILE 99 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.88 3hdiA1 ASP 100 H 0.02 0.53 -0.17 -0.55 8.40 8.23 3hdiA1 ASP 100 HA -0.01 0.01 0.35 -0.75 4.63 4.22 3hdiA1 ASP 100 HB2 -0.10 0.11 0.12 -0.04 2.71 2.80 3hdiA1 ASP 100 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.53 3hdiA1 THR 101 H -0.17 0.60 -0.17 -0.55 8.28 7.98 3hdiA1 THR 101 HA -0.21 -0.00 0.42 -0.75 4.39 3.84 3hdiA1 THR 101 HB -0.35 0.08 0.08 -0.04 4.32 4.09 3hdiA1 THR 101 HG23 -0.39 -0.02 -0.10 -0.04 1.22 0.67 3hdiA1 LEU 102 H 0.10 0.75 -0.04 -0.55 8.37 8.62 3hdiA1 LEU 102 HA 0.11 0.04 0.38 -0.75 4.35 4.13 3hdiA1 LEU 102 HB2 0.16 0.06 0.11 -0.04 1.64 1.93 3hdiA1 LEU 102 HB3 0.11 -0.02 -0.08 -0.04 1.64 1.60 3hdiA1 LEU 102 HG 0.51 -0.02 -0.06 -0.04 1.64 2.02 3hdiA1 LEU 102 HD13 0.21 -0.02 -0.23 -0.04 0.93 0.85 3hdiA1 LEU 102 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 3hdiA1 SER 103 H 0.06 0.73 -0.22 -0.55 8.46 8.48 3hdiA1 SER 103 HA 0.02 0.02 0.36 -0.75 4.49 4.14 3hdiA1 SER 103 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 3hdiA1 SER 103 HB3 -0.01 0.04 0.16 -0.04 3.93 4.09 3hdiA1 ASP 104 H 0.00 0.70 -0.05 -0.55 8.40 8.50 3hdiA1 ASP 104 HA 0.00 -0.06 0.36 -0.75 4.63 4.17 3hdiA1 ASP 104 HB2 0.05 0.02 0.12 -0.04 2.71 2.86 3hdiA1 ASP 104 HB3 -0.02 0.11 0.11 -0.04 2.70 2.85 3hdiA1 MET 105 H -0.00 0.42 -0.56 -0.55 8.47 7.78 3hdiA1 MET 105 HA 0.01 -0.06 0.33 -0.75 4.52 4.04 3hdiA1 MET 105 HB2 -0.09 0.12 0.11 -0.04 2.15 2.24 3hdiA1 MET 105 HB3 -0.07 0.15 0.03 -0.04 2.03 2.10 3hdiA1 MET 105 HG2 -0.03 -0.11 -0.03 -0.04 2.63 2.42 3hdiA1 MET 105 HG3 -0.02 0.18 0.04 -0.04 2.56 2.72 3hdiA1 MET 105 HE3 -0.77 -0.01 -0.06 -0.04 2.10 1.22 3hdiA1 PHE 106 H 0.03 0.44 -0.13 -0.55 8.34 8.12 3hdiA1 PHE 106 HA -0.33 0.01 0.41 -0.75 4.62 3.95 3hdiA1 PHE 106 HB2 -0.34 -0.00 0.10 -0.04 3.15 2.86 3hdiA1 PHE 106 HB3 -0.40 0.07 0.20 -0.04 3.06 2.89 3hdiA1 PHE 106 HD2 -1.41 -0.02 -0.11 -0.04 7.28 5.70 3hdiA1 PHE 106 HE2 -0.21 -0.03 -0.10 -0.04 7.38 6.99 3hdiA1 PHE 106 HZ 0.05 0.05 -0.13 -0.04 7.32 7.26 3hdiA1 PHE 107 H -0.01 0.48 -0.04 -0.55 8.34 8.22 3hdiA1 PHE 107 HA -0.26 0.17 0.66 -0.75 4.62 4.44 3hdiA1 PHE 107 HB2 -0.79 -0.05 0.07 -0.04 3.15 2.34 3hdiA1 PHE 107 HB3 -0.52 -0.03 -0.05 -0.04 3.06 2.42 3hdiA1 PHE 107 HD2 -0.14 0.02 -0.07 -0.04 7.28 7.05 3hdiA1 PHE 107 HE2 -0.35 -0.02 -0.27 -0.04 7.38 6.70 3hdiA1 PHE 107 HZ 0.02 -0.09 -0.09 -0.04 7.32 7.12 3hdiA1 HIS 108 H -0.28 0.26 0.05 -0.55 8.41 7.89 3hdiA1 HIS 108 HA -0.07 0.22 0.74 -0.75 4.63 4.76 3hdiA1 HIS 108 HB2 -0.03 0.00 0.21 -0.04 3.26 3.41 3hdiA1 HIS 108 HB3 -0.05 -0.12 0.21 -0.04 3.20 3.20 3hdiA1 HIS 108 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.90 3hdiA1 HIS 108 HE1 -0.12 0.04 -0.06 -0.04 7.75 7.57 3hdiA1 SER 109 H -0.19 0.29 -0.46 -0.55 8.46 7.56 3hdiA1 SER 109 HA -0.14 -0.01 0.52 -0.75 4.49 4.10 3hdiA1 SER 109 HB2 -0.52 0.08 0.03 -0.04 3.95 3.50 3hdiA1 SER 109 HB3 -0.55 -0.11 -0.10 -0.04 3.93 3.13 3hdiA1 THR 110 H -0.15 0.85 0.36 -0.55 8.28 8.79 3hdiA1 THR 110 HA -0.23 0.14 0.76 -0.75 4.39 4.31 3hdiA1 THR 110 HB -0.05 0.03 0.06 -0.04 4.32 4.31 3hdiA1 THR 110 HG23 -0.05 -0.04 -0.08 -0.04 1.22 1.01 3hdiA1 PHE 111 H -0.43 0.27 -0.07 -0.55 8.34 7.55 3hdiA1 PHE 111 HA -0.13 0.14 0.28 -0.75 4.62 4.15 3hdiA1 PHE 111 HB2 -0.12 -0.03 0.14 -0.04 3.15 3.11 3hdiA1 PHE 111 HB3 -0.14 -0.07 0.11 -0.04 3.06 2.92 3hdiA1 PHE 111 HD2 -0.21 -0.01 -0.09 -0.04 7.28 6.93 3hdiA1 PHE 111 HE2 -0.46 0.06 -0.20 -0.04 7.38 6.74 3hdiA1 PHE 111 HZ -0.88 0.09 -0.10 -0.04 7.32 6.39 3hdiA1 GLN 112 H 0.04 0.94 0.20 -0.55 8.47 9.10 3hdiA1 GLN 112 HA 0.02 0.02 0.32 -0.75 4.36 3.96 3hdiA1 GLN 112 HB2 0.02 -0.14 0.16 -0.04 2.15 2.15 3hdiA1 GLN 112 HB3 0.01 -0.09 0.11 -0.04 2.02 2.01 3hdiA1 GLN 112 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 3hdiA1 GLN 112 HG3 0.00 0.42 0.16 -0.04 2.39 2.93 3hdiA1 GLN 112 HE21 0.00 -0.03 0.05 -0.04 6.97 6.94 3hdiA1 GLN 112 HE22 0.00 0.13 0.07 -0.04 7.69 7.85 3hdiA1 LYS 113 H 0.03 0.18 0.22 -0.55 8.42 8.29 3hdiA1 LYS 113 HA 0.04 0.11 0.43 -0.75 4.32 4.14 3hdiA1 LYS 113 HB2 0.03 0.04 0.18 -0.04 1.87 2.08 3hdiA1 LYS 113 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 3hdiA1 LYS 113 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 3hdiA1 LYS 113 HG3 0.03 0.03 0.10 -0.04 1.46 1.58 3hdiA1 LYS 113 HD2 0.02 0.06 0.02 -0.04 1.69 1.75 3hdiA1 LYS 113 HD3 0.02 0.00 0.04 -0.04 1.68 1.71 3hdiA1 LYS 113 HE2 0.02 -0.06 -0.00 -0.04 2.99 2.91 3hdiA1 LYS 113 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3hdiA1 GLU 114 H 0.02 0.07 -0.17 -0.55 8.60 7.97 3hdiA1 GLU 114 HA 0.02 0.11 0.42 -0.75 4.29 4.09 3hdiA1 GLU 114 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 3hdiA1 GLU 114 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 3hdiA1 GLU 114 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 3hdiA1 GLU 114 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 3hdiA1 GLU 115 H 0.03 0.09 -0.14 -0.55 8.60 8.03 3hdiA1 GLU 115 HA 0.03 0.06 0.48 -0.75 4.29 4.10 3hdiA1 GLU 115 HB2 0.03 0.11 0.10 -0.04 2.09 2.29 3hdiA1 GLU 115 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 3hdiA1 GLU 115 HG2 0.02 -0.13 0.10 -0.04 2.34 2.29 3hdiA1 GLU 115 HG3 0.02 0.15 0.13 -0.04 2.34 2.61 3hdiA1 LEU 116 H 0.03 0.53 -0.21 -0.55 8.37 8.17 3hdiA1 LEU 116 HA 0.02 0.03 0.48 -0.75 4.35 4.13 3hdiA1 LEU 116 HB2 -0.03 0.04 -0.08 -0.04 1.64 1.54 3hdiA1 LEU 116 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 3hdiA1 LEU 116 HG 0.13 -0.02 -0.08 -0.04 1.64 1.62 3hdiA1 LEU 116 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.72 3hdiA1 LEU 116 HD23 0.17 0.03 -0.34 -0.04 0.89 0.70 3hdiA1 GLU 117 H 0.05 0.64 -0.06 -0.55 8.60 8.68 3hdiA1 GLU 117 HA 0.04 0.08 0.47 -0.75 4.29 4.13 3hdiA1 GLU 117 HB2 0.03 0.12 0.20 -0.04 2.09 2.40 3hdiA1 GLU 117 HB3 0.03 -0.04 0.02 -0.04 1.99 1.96 3hdiA1 GLU 117 HG2 0.04 0.11 0.13 -0.04 2.34 2.57 3hdiA1 GLU 117 HG3 0.03 -0.06 0.04 -0.04 2.34 2.30 3hdiA1 LYS 118 H 0.05 0.27 -0.37 -0.55 8.42 7.81 3hdiA1 LYS 118 HA 0.04 0.03 0.43 -0.75 4.32 4.07 3hdiA1 LYS 118 HB2 0.04 0.20 0.22 -0.04 1.87 2.29 3hdiA1 LYS 118 HB3 0.05 0.13 0.20 -0.04 1.79 2.13 3hdiA1 LYS 118 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 3hdiA1 LYS 118 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 3hdiA1 LYS 118 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 3hdiA1 LYS 118 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 3hdiA1 LYS 118 HE2 0.03 0.06 -0.05 -0.04 2.99 2.98 3hdiA1 LYS 118 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 3hdiA1 GLU 119 H 0.07 0.69 0.07 -0.55 8.60 8.89 3hdiA1 GLU 119 HA 0.11 -0.04 0.35 -0.75 4.29 3.95 3hdiA1 GLU 119 HB2 0.06 0.10 0.12 -0.04 2.09 2.32 3hdiA1 GLU 119 HB3 0.15 0.06 0.04 -0.04 1.99 2.20 3hdiA1 GLU 119 HG2 0.06 -0.00 -0.17 -0.04 2.34 2.19 3hdiA1 GLU 119 HG3 0.29 -0.05 -0.06 -0.04 2.34 2.48 3hdiA1 ARG 120 H 0.10 0.49 -0.50 -0.55 8.46 8.00 3hdiA1 ARG 120 HA -0.33 -0.01 0.36 -0.75 4.34 3.61 3hdiA1 ARG 120 HB2 -0.12 0.09 0.10 -0.04 1.90 1.93 3hdiA1 ARG 120 HB3 -0.13 0.17 0.08 -0.04 1.80 1.87 3hdiA1 ARG 120 HG2 -1.09 -0.09 -0.18 -0.04 1.67 0.26 3hdiA1 ARG 120 HG3 -0.79 -0.02 -0.03 -0.04 1.67 0.80 3hdiA1 ARG 120 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3hdiA1 ARG 120 HD3 -0.12 -0.07 -0.14 -0.04 3.22 2.85 3hdiA1 LYS 121 H -0.03 0.51 -0.27 -0.55 8.42 8.07 3hdiA1 LYS 121 HA 0.08 0.03 0.46 -0.75 4.32 4.13 3hdiA1 LYS 121 HB2 0.04 0.20 0.19 -0.04 1.87 2.26 3hdiA1 LYS 121 HB3 0.07 -0.08 0.01 -0.04 1.79 1.76 3hdiA1 LYS 121 HG2 0.11 -0.06 0.04 -0.04 1.46 1.51 3hdiA1 LYS 121 HG3 0.04 0.21 0.13 -0.04 1.46 1.80 3hdiA1 LYS 121 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3hdiA1 LYS 121 HD3 0.04 -0.00 0.06 -0.04 1.68 1.74 3hdiA1 LYS 121 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 3hdiA1 LYS 121 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 3hdiA1 VAL 122 H 0.04 0.33 -0.08 -0.55 8.24 7.99 3hdiA1 VAL 122 HA 0.07 0.02 0.45 -0.75 4.13 3.92 3hdiA1 VAL 122 HB 0.14 0.16 0.17 -0.04 2.12 2.55 3hdiA1 VAL 122 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.96 3hdiA1 VAL 122 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 3hdiA1 VAL 123 H 0.00 0.60 -0.14 -0.55 8.24 8.15 3hdiA1 VAL 123 HA 0.02 -0.02 0.37 -0.75 4.13 3.76 3hdiA1 VAL 123 HB -0.27 0.17 0.08 -0.04 2.12 2.06 3hdiA1 VAL 123 HG13 -0.05 -0.02 -0.07 -0.04 0.97 0.79 3hdiA1 VAL 123 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 3hdiA1 PHE 124 H -0.06 0.37 -0.41 -0.55 8.34 7.68 3hdiA1 PHE 124 HA -0.06 0.00 0.43 -0.75 4.62 4.23 3hdiA1 PHE 124 HB2 -0.03 0.16 0.20 -0.04 3.15 3.45 3hdiA1 PHE 124 HB3 -0.04 -0.08 0.01 -0.04 3.06 2.91 3hdiA1 PHE 124 HD2 -0.08 -0.04 -0.06 -0.04 7.28 7.06 3hdiA1 PHE 124 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.14 3hdiA1 PHE 124 HZ -0.17 0.09 -0.01 -0.04 7.32 7.19 3hdiA1 GLU 125 H 0.12 0.46 -0.23 -0.55 8.60 8.39 3hdiA1 GLU 125 HA 0.06 0.02 0.52 -0.75 4.29 4.13 3hdiA1 GLU 125 HB2 0.07 0.18 0.24 -0.04 2.09 2.53 3hdiA1 GLU 125 HB3 0.05 -0.07 0.01 -0.04 1.99 1.94 3hdiA1 GLU 125 HG2 0.08 0.17 0.04 -0.04 2.34 2.59 3hdiA1 GLU 125 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 3hdiA1 GLU 126 H 0.07 0.67 0.01 -0.55 8.60 8.80 3hdiA1 GLU 126 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 3hdiA1 GLU 126 HB2 0.11 0.03 0.09 -0.04 2.09 2.27 3hdiA1 GLU 126 HB3 0.03 0.19 0.16 -0.04 1.99 2.34 3hdiA1 GLU 126 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.11 3hdiA1 GLU 126 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 3hdiA1 ILE 127 H 0.04 0.55 -0.32 -0.55 8.25 7.97 3hdiA1 ILE 127 HA -0.02 -0.02 0.36 -0.75 4.18 3.75 3hdiA1 ILE 127 HB 0.06 0.14 0.09 -0.04 1.89 2.14 3hdiA1 ILE 127 HG12 -0.04 -0.11 -0.09 -0.04 1.49 1.21 3hdiA1 ILE 127 HG13 0.02 0.30 0.02 -0.04 1.21 1.50 3hdiA1 ILE 127 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3hdiA1 ILE 127 HD13 0.07 0.02 -0.28 -0.04 0.88 0.65 3hdiA1 LYS 128 H 0.02 0.48 -0.12 -0.55 8.42 8.25 3hdiA1 LYS 128 HA -0.01 0.00 0.41 -0.75 4.32 3.97 3hdiA1 LYS 128 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 3hdiA1 LYS 128 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 3hdiA1 LYS 128 HG2 -0.04 -0.09 0.06 -0.04 1.46 1.35 3hdiA1 LYS 128 HG3 0.01 0.49 0.25 -0.04 1.46 2.17 3hdiA1 LYS 128 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3hdiA1 LYS 128 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3hdiA1 LYS 128 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3hdiA1 LYS 128 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 3hdiA1 MET 129 H 0.02 0.77 -0.15 -0.55 8.47 8.56 3hdiA1 MET 129 HA 0.01 0.01 0.41 -0.75 4.52 4.19 3hdiA1 MET 129 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 3hdiA1 MET 129 HB3 0.02 0.12 0.11 -0.04 2.03 2.24 3hdiA1 MET 129 HG2 0.01 -0.04 -0.10 -0.04 2.63 2.46 3hdiA1 MET 129 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.45 3hdiA1 MET 129 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 3hdiA1 VAL 130 H 0.00 0.63 -0.11 -0.55 8.24 8.21 3hdiA1 VAL 130 HA -0.00 -0.01 0.38 -0.75 4.13 3.74 3hdiA1 VAL 130 HB -0.01 0.16 0.10 -0.04 2.12 2.34 3hdiA1 VAL 130 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 3hdiA1 VAL 130 HG23 -0.01 0.05 0.04 -0.04 0.95 0.99 3hdiA1 ASP 131 H -0.00 0.29 -0.64 -0.55 8.40 7.50 3hdiA1 ASP 131 HA -0.00 -0.01 0.47 -0.75 4.63 4.34 3hdiA1 ASP 131 HB2 -0.01 0.13 0.18 -0.04 2.71 2.97 3hdiA1 ASP 131 HB3 -0.01 0.05 0.03 -0.04 2.70 2.73 3hdiA1 ASP 132 H -0.00 0.46 -0.10 -0.55 8.40 8.21 3hdiA1 ASP 132 HA 0.00 0.04 0.51 -0.75 4.63 4.43 3hdiA1 ASP 132 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 3hdiA1 ASP 132 HB3 0.00 -0.07 0.19 -0.04 2.70 2.77 3hdiA1 THR 133 H -0.01 0.27 -1.10 -0.55 8.28 6.90 3hdiA1 THR 133 HA -0.03 0.18 0.88 -0.75 4.39 4.67 3hdiA1 THR 133 HB -0.02 0.06 0.20 -0.04 4.32 4.52 3hdiA1 THR 133 HG23 -0.03 -0.06 -0.04 -0.04 1.22 1.05 3hdiA1 PRO 134 HA -0.06 0.08 0.41 -0.51 4.44 4.35 3hdiA1 PRO 134 HB2 -0.54 0.01 -0.04 -0.04 2.28 1.66 3hdiA1 PRO 134 HB3 -0.02 0.08 0.04 -0.04 2.02 2.07 3hdiA1 PRO 134 HG2 -0.25 -0.08 0.05 -0.04 2.03 1.71 3hdiA1 PRO 134 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 3hdiA1 PRO 134 HD2 -0.04 0.27 0.04 -0.04 3.68 3.91 3hdiA1 PRO 134 HD3 -0.02 0.19 -0.18 -0.04 3.65 3.60 3hdiA1 ASP 135 H -0.27 0.15 -0.27 -0.55 8.40 7.46 3hdiA1 ASP 135 HA -0.02 0.08 0.32 -0.75 4.63 4.25 3hdiA1 ASP 135 HB2 -0.07 0.03 0.05 -0.04 2.71 2.69 3hdiA1 ASP 135 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 3hdiA1 ASP 136 H -0.03 0.56 -0.50 -0.55 8.40 7.88 3hdiA1 ASP 136 HA 0.07 0.18 0.92 -0.75 4.63 5.04 3hdiA1 ASP 136 HB2 -0.03 -0.05 -0.05 -0.04 2.71 2.54 3hdiA1 ASP 136 HB3 -0.01 0.19 0.16 -0.04 2.70 3.00 3hdiA1 ILE 137 H 0.02 0.58 0.18 -0.55 8.25 8.47 3hdiA1 ILE 137 HA 0.05 0.01 0.42 -0.75 4.18 3.90 3hdiA1 ILE 137 HB 0.01 0.33 0.10 -0.04 1.89 2.29 3hdiA1 ILE 137 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 3hdiA1 ILE 137 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.03 3hdiA1 ILE 137 HG23 0.01 0.02 -0.05 -0.04 0.93 0.87 3hdiA1 ILE 137 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 3hdiA1 VAL 138 H 0.08 0.40 -0.32 -0.55 8.24 7.85 3hdiA1 VAL 138 HA 0.06 0.01 0.23 -0.75 4.13 3.68 3hdiA1 VAL 138 HB 0.12 0.17 0.01 -0.04 2.12 2.38 3hdiA1 VAL 138 HG13 0.15 -0.01 -0.35 -0.04 0.97 0.72 3hdiA1 VAL 138 HG23 0.09 -0.02 -0.33 -0.04 0.95 0.64 3hdiA1 HIS 139 H 0.26 0.34 -0.51 -0.55 8.41 7.95 3hdiA1 HIS 139 HA 0.15 0.06 0.34 -0.75 4.63 4.43 3hdiA1 HIS 139 HB2 0.09 0.20 0.04 -0.04 3.26 3.56 3hdiA1 HIS 139 HB3 0.19 -0.04 -0.09 -0.04 3.20 3.22 3hdiA1 HIS 139 HD2 -0.01 0.14 -0.02 -0.04 6.97 7.04 3hdiA1 HIS 139 HE1 0.46 -0.02 -0.15 -0.04 7.75 7.99 3hdiA1 ASP 140 H 0.15 0.28 -0.25 -0.55 8.40 8.04 3hdiA1 ASP 140 HA 0.13 0.06 0.44 -0.75 4.63 4.50 3hdiA1 ASP 140 HB2 0.06 0.16 0.14 -0.04 2.71 3.02 3hdiA1 ASP 140 HB3 0.06 -0.04 -0.00 -0.04 2.70 2.68 3hdiA1 LEU 141 H 0.07 0.51 -0.12 -0.55 8.37 8.27 3hdiA1 LEU 141 HA 0.03 0.04 0.33 -0.75 4.35 4.00 3hdiA1 LEU 141 HB2 0.03 0.12 0.04 -0.04 1.64 1.79 3hdiA1 LEU 141 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 3hdiA1 LEU 141 HG 0.03 0.12 -0.04 -0.04 1.64 1.71 3hdiA1 LEU 141 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3hdiA1 LEU 141 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3hdiA1 LEU 142 H 0.05 0.35 -0.51 -0.55 8.37 7.72 3hdiA1 LEU 142 HA -0.03 0.02 0.18 -0.75 4.35 3.77 3hdiA1 LEU 142 HB2 0.00 0.03 -0.01 -0.04 1.64 1.62 3hdiA1 LEU 142 HB3 0.07 0.18 -0.02 -0.04 1.64 1.83 3hdiA1 LEU 142 HG -0.02 -0.02 -0.28 -0.04 1.64 1.28 3hdiA1 LEU 142 HD13 -0.08 -0.00 -0.29 -0.04 0.93 0.52 3hdiA1 LEU 142 HD23 -0.00 -0.01 -0.29 -0.04 0.89 0.54 3hdiA1 SER 143 H 0.09 0.39 -0.40 -0.55 8.46 8.00 3hdiA1 SER 143 HA 0.08 -0.00 0.39 -0.75 4.49 4.20 3hdiA1 SER 143 HB2 0.13 0.15 0.05 -0.04 3.95 4.24 3hdiA1 SER 143 HB3 0.19 0.16 0.04 -0.04 3.93 4.28 3hdiA1 SER 144 H 0.04 0.33 -0.28 -0.55 8.46 8.00 3hdiA1 SER 144 HA 0.07 0.12 0.54 -0.75 4.49 4.47 3hdiA1 SER 144 HB2 0.05 0.03 0.08 -0.04 3.95 4.07 3hdiA1 SER 144 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 3hdiA1 ALA 145 H -0.04 0.56 -0.08 -0.55 8.40 8.30 3hdiA1 ALA 145 HA -0.07 0.01 0.38 -0.75 4.34 3.91 3hdiA1 ALA 145 HB3 -0.09 -0.00 -0.15 -0.04 1.41 1.13 3hdiA1 THR 146 H -0.21 0.34 -0.35 -0.55 8.28 7.51 3hdiA1 THR 146 HA -0.60 0.26 0.68 -0.75 4.39 3.97 3hdiA1 THR 146 HB -0.61 0.04 0.08 -0.04 4.32 3.78 3hdiA1 THR 146 HG23 -1.53 -0.03 -0.16 -0.04 1.22 -0.55 3hdiA1 TYR 147 H -0.09 0.44 -0.15 -0.55 8.29 7.93 3hdiA1 TYR 147 HA -0.08 0.36 1.04 -0.75 4.56 5.13 3hdiA1 TYR 147 HB2 -0.05 0.17 -0.11 -0.04 3.06 3.03 3hdiA1 TYR 147 HB3 -0.04 -0.23 0.06 -0.04 2.98 2.73 3hdiA1 TYR 147 HD2 -0.06 0.17 -0.20 -0.04 7.15 7.02 3hdiA1 TYR 147 HE2 0.11 -0.01 -0.20 -0.04 6.85 6.71 3hdiA1 GLY 148 H -0.00 0.37 -0.17 -0.55 8.43 8.08 3hdiA1 GLY 148 HA2 0.03 0.12 0.37 -0.51 4.01 4.01 3hdiA1 GLY 148 HA3 0.04 -0.07 0.40 -0.51 4.01 3.86 3hdiA1 LYS 149 H 0.06 0.10 0.24 -0.55 8.42 8.27 3hdiA1 LYS 149 HA 0.13 0.17 0.61 -0.75 4.32 4.47 3hdiA1 LYS 149 HB2 0.05 0.00 0.11 -0.04 1.87 1.99 3hdiA1 LYS 149 HB3 0.07 -0.05 0.14 -0.04 1.79 1.92 3hdiA1 LYS 149 HG2 0.05 -0.01 -0.00 -0.04 1.46 1.45 3hdiA1 LYS 149 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 3hdiA1 LYS 149 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 3hdiA1 LYS 149 HD3 0.09 -0.04 0.03 -0.04 1.68 1.72 3hdiA1 LYS 149 HE2 0.15 0.13 -0.03 -0.04 2.99 3.20 3hdiA1 LYS 149 HE3 0.07 0.01 -0.19 -0.04 2.99 2.84 3hdiA1 HIS 150 H 0.12 0.55 -0.16 -0.55 8.41 8.37 3hdiA1 HIS 150 HA -0.13 0.07 0.48 -0.75 4.63 4.30 3hdiA1 HIS 150 HB2 -0.03 0.12 0.16 -0.04 3.26 3.47 3hdiA1 HIS 150 HB3 -0.13 -0.05 0.03 -0.04 3.20 3.00 3hdiA1 HIS 150 HD2 -0.06 0.09 -0.14 -0.04 6.97 6.82 3hdiA1 HIS 150 HE1 -0.22 0.05 0.02 -0.04 7.75 7.56 3hdiA1 SER 151 H -0.83 0.18 0.18 -0.55 8.46 7.44 3hdiA1 SER 151 HA -1.76 0.10 0.39 -0.75 4.49 2.47 3hdiA1 SER 151 HB2 -0.28 0.11 0.25 -0.04 3.95 3.99 3hdiA1 SER 151 HB3 -0.39 0.04 0.20 -0.04 3.93 3.73 3hdiA1 LEU 152 H 0.17 0.03 -0.41 -0.55 8.37 7.61 3hdiA1 LEU 152 HA -0.29 0.06 0.42 -0.75 4.35 3.78 3hdiA1 LEU 152 HB2 -0.85 -0.00 -0.05 -0.04 1.64 0.69 3hdiA1 LEU 152 HB3 -0.79 0.05 -0.07 -0.04 1.64 0.79 3hdiA1 LEU 152 HG -0.50 -0.01 -0.03 -0.04 1.64 1.05 3hdiA1 LEU 152 HD13 -0.94 -0.01 -0.07 -0.04 0.93 -0.13 3hdiA1 LEU 152 HD23 -0.95 -0.00 -0.06 -0.04 0.89 -0.17 3hdiA1 GLY 153 H -0.09 0.42 -0.55 -0.55 8.43 7.66 3hdiA1 GLY 153 HA2 0.14 0.13 0.27 -0.51 4.01 4.04 3hdiA1 GLY 153 HA3 0.12 0.12 0.10 -0.51 4.01 3.84 3hdiA1 TYR 154 H -0.02 0.24 -0.65 -0.55 8.29 7.30 3hdiA1 TYR 154 HA 0.01 0.10 0.45 -0.75 4.56 4.37 3hdiA1 TYR 154 HB2 -0.00 0.16 -0.02 -0.04 3.06 3.16 3hdiA1 TYR 154 HB3 0.00 -0.05 -0.11 -0.04 2.98 2.78 3hdiA1 TYR 154 HD2 0.01 0.04 -0.20 -0.04 7.15 6.96 3hdiA1 TYR 154 HE2 0.01 -0.02 -0.25 -0.04 6.85 6.55 3hdiA1 PRO 155 HA 0.06 0.09 0.49 -0.51 4.44 4.56 3hdiA1 PRO 155 HB2 -0.01 -0.06 0.00 -0.04 2.28 2.17 3hdiA1 PRO 155 HB3 0.03 0.08 0.03 -0.04 2.02 2.12 3hdiA1 PRO 155 HG2 -0.02 -0.14 0.02 -0.04 2.03 1.85 3hdiA1 PRO 155 HG3 -0.01 0.08 -0.02 -0.04 2.03 2.03 3hdiA1 PRO 155 HD2 0.02 0.03 0.14 -0.04 3.68 3.84 3hdiA1 PRO 155 HD3 0.07 0.27 0.11 -0.04 3.65 4.06 3hdiA1 ILE 156 H 0.02 0.19 0.10 -0.55 8.25 8.01 3hdiA1 ILE 156 HA 0.03 0.04 0.30 -0.75 4.18 3.80 3hdiA1 ILE 156 HB -0.02 -0.00 0.06 -0.04 1.89 1.89 3hdiA1 ILE 156 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 3hdiA1 ILE 156 HG13 0.03 0.04 0.04 -0.04 1.21 1.28 3hdiA1 ILE 156 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 3hdiA1 ILE 156 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 3hdiA1 LEU 157 H -0.10 0.08 -0.24 -0.55 8.37 7.57 3hdiA1 LEU 157 HA -0.42 0.05 0.41 -0.75 4.35 3.64 3hdiA1 LEU 157 HB2 -0.12 0.06 -0.06 -0.04 1.64 1.48 3hdiA1 LEU 157 HB3 -0.20 0.03 -0.01 -0.04 1.64 1.43 3hdiA1 LEU 157 HG -0.20 -0.07 -0.03 -0.04 1.64 1.30 3hdiA1 LEU 157 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.67 3hdiA1 LEU 157 HD23 -0.66 0.00 -0.07 -0.04 0.89 0.12 3hdiA1 GLY 158 H -0.04 0.29 -0.57 -0.55 8.43 7.56 3hdiA1 GLY 158 HA2 -0.06 0.05 0.06 -0.51 4.01 3.55 3hdiA1 GLY 158 HA3 -0.06 0.16 0.47 -0.51 4.01 4.07 3hdiA1 THR 159 H -0.14 0.18 0.17 -0.55 8.28 7.94 3hdiA1 THR 159 HA -0.07 0.27 0.84 -0.75 4.39 4.68 3hdiA1 THR 159 HB -0.09 -0.07 0.15 -0.04 4.32 4.26 3hdiA1 THR 159 HG23 -0.09 0.04 -0.14 -0.04 1.22 0.98 3hdiA1 VAL 160 H -0.10 0.20 0.12 -0.55 8.24 7.91 3hdiA1 VAL 160 HA 0.11 0.14 0.39 -0.75 4.13 4.02 3hdiA1 VAL 160 HB -0.21 -0.03 0.08 -0.04 2.12 1.92 3hdiA1 VAL 160 HG13 -0.65 0.02 -0.05 -0.04 0.97 0.24 3hdiA1 VAL 160 HG23 -0.35 0.02 0.05 -0.04 0.95 0.63 3hdiA1 GLU 161 H -0.11 0.03 -0.18 -0.55 8.60 7.78 3hdiA1 GLU 161 HA -0.09 0.12 0.41 -0.75 4.29 3.97 3hdiA1 GLU 161 HB2 -0.10 -0.08 0.12 -0.04 2.09 1.98 3hdiA1 GLU 161 HB3 -0.09 0.08 -0.01 -0.04 1.99 1.93 3hdiA1 GLU 161 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 3hdiA1 GLU 161 HG3 -0.08 0.04 0.01 -0.04 2.34 2.28 3hdiA1 THR 162 H -0.17 0.03 -0.05 -0.55 8.28 7.54 3hdiA1 THR 162 HA -0.23 0.07 0.37 -0.75 4.39 3.84 3hdiA1 THR 162 HB -0.34 0.12 0.04 -0.04 4.32 4.10 3hdiA1 THR 162 HG23 -0.14 -0.02 0.12 -0.04 1.22 1.14 3hdiA1 LEU 163 H -0.42 0.46 -0.17 -0.55 8.37 7.68 3hdiA1 LEU 163 HA -1.54 -0.03 0.32 -0.75 4.35 2.34 3hdiA1 LEU 163 HB2 -0.08 0.15 0.10 -0.04 1.64 1.77 3hdiA1 LEU 163 HB3 -0.50 0.01 -0.09 -0.04 1.64 1.02 3hdiA1 LEU 163 HG -0.65 -0.08 0.02 -0.04 1.64 0.89 3hdiA1 LEU 163 HD13 -0.20 0.01 -0.01 -0.04 0.93 0.68 3hdiA1 LEU 163 HD23 -0.69 -0.02 -0.06 -0.04 0.89 0.07 3hdiA1 ASN 164 H -0.13 0.48 -0.30 -0.55 8.53 8.03 3hdiA1 ASN 164 HA -0.04 0.01 0.50 -0.75 4.76 4.48 3hdiA1 ASN 164 HB2 -0.04 0.22 0.26 -0.04 2.88 3.28 3hdiA1 ASN 164 HB3 -0.02 -0.09 0.04 -0.04 2.79 2.69 3hdiA1 ASN 164 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 3hdiA1 ASN 164 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 3hdiA1 SER 165 H -0.22 0.57 -0.19 -0.55 8.46 8.07 3hdiA1 SER 165 HA -0.00 0.03 0.60 -0.75 4.49 4.37 3hdiA1 SER 165 HB2 0.03 -0.13 0.09 -0.04 3.95 3.90 3hdiA1 SER 165 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.86 3hdiA1 PHE 166 H -0.12 0.31 -0.25 -0.55 8.34 7.72 3hdiA1 PHE 166 HA -0.02 -0.11 0.39 -0.75 4.62 4.13 3hdiA1 PHE 166 HB2 -0.28 0.36 0.16 -0.04 3.15 3.35 3hdiA1 PHE 166 HB3 0.04 -0.12 -0.07 -0.04 3.06 2.88 3hdiA1 PHE 166 HD2 -0.40 -0.03 -0.11 -0.04 7.28 6.71 3hdiA1 PHE 166 HE2 -0.10 0.03 -0.31 -0.04 7.38 6.97 3hdiA1 PHE 166 HZ -0.10 -0.01 -0.79 -0.04 7.32 6.38 3hdiA1 ASN 167 H 0.09 0.11 0.27 -0.55 8.53 8.46 3hdiA1 ASN 167 HA 0.10 0.19 0.49 -0.75 4.76 4.79 3hdiA1 ASN 167 HB2 0.05 -0.13 0.18 -0.04 2.88 2.93 3hdiA1 ASN 167 HB3 0.06 0.29 0.00 -0.04 2.79 3.11 3hdiA1 ASN 167 HD21 0.05 -0.01 0.01 -0.04 7.03 7.03 3hdiA1 ASN 167 HD22 0.05 0.11 -0.04 -0.04 7.74 7.82 3hdiA1 GLU 168 H 0.03 0.24 0.15 -0.55 8.60 8.48 3hdiA1 GLU 168 HA -0.04 0.08 0.37 -0.75 4.29 3.95 3hdiA1 GLU 168 HB2 0.07 0.18 0.16 -0.04 2.09 2.46 3hdiA1 GLU 168 HB3 0.04 -0.03 0.11 -0.04 1.99 2.07 3hdiA1 GLU 168 HG2 0.07 0.00 -0.16 -0.04 2.34 2.21 3hdiA1 GLU 168 HG3 0.23 -0.01 0.09 -0.04 2.34 2.61 3hdiA1 GLY 169 H 0.03 0.06 -0.40 -0.55 8.43 7.57 3hdiA1 GLY 169 HA2 0.03 0.11 0.41 -0.51 4.01 4.05 3hdiA1 GLY 169 HA3 0.02 0.07 0.27 -0.51 4.01 3.87 3hdiA1 MET 170 H 0.02 0.12 -0.02 -0.55 8.47 8.05 3hdiA1 MET 170 HA 0.10 0.07 0.39 -0.75 4.52 4.32 3hdiA1 MET 170 HB2 -0.05 -0.06 0.18 -0.04 2.15 2.18 3hdiA1 MET 170 HB3 -0.07 0.02 0.01 -0.04 2.03 1.95 3hdiA1 MET 170 HG2 0.09 0.00 0.01 -0.04 2.63 2.69 3hdiA1 MET 170 HG3 0.07 -0.05 0.08 -0.04 2.56 2.62 3hdiA1 MET 170 HE3 0.17 0.01 -0.12 -0.04 2.10 2.12 3hdiA1 LEU 171 H -0.10 0.46 -0.20 -0.55 8.37 7.98 3hdiA1 LEU 171 HA -0.23 0.02 0.34 -0.75 4.35 3.73 3hdiA1 LEU 171 HB2 -0.23 0.06 0.10 -0.04 1.64 1.53 3hdiA1 LEU 171 HB3 -0.56 0.04 -0.06 -0.04 1.64 1.02 3hdiA1 LEU 171 HG -0.25 0.03 -0.10 -0.04 1.64 1.28 3hdiA1 LEU 171 HD13 -0.82 -0.01 -0.17 -0.04 0.93 -0.11 3hdiA1 LEU 171 HD23 -0.47 -0.01 -0.08 -0.04 0.89 0.29 3hdiA1 ARG 172 H 0.03 0.59 -0.03 -0.55 8.46 8.50 3hdiA1 ARG 172 HA 0.04 0.06 0.49 -0.75 4.34 4.18 3hdiA1 ARG 172 HB2 0.06 0.06 0.17 -0.04 1.90 2.15 3hdiA1 ARG 172 HB3 0.03 -0.01 0.05 -0.04 1.80 1.84 3hdiA1 ARG 172 HG2 0.10 0.03 0.04 -0.04 1.67 1.79 3hdiA1 ARG 172 HG3 0.21 0.06 0.13 -0.04 1.67 2.03 3hdiA1 ARG 172 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 3hdiA1 ARG 172 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 3hdiA1 HIS 173 H 0.13 0.62 -0.13 -0.55 8.41 8.49 3hdiA1 HIS 173 HA -0.01 0.02 0.35 -0.75 4.63 4.23 3hdiA1 HIS 173 HB2 0.01 0.01 0.09 -0.04 3.26 3.33 3hdiA1 HIS 173 HB3 0.03 0.06 0.11 -0.04 3.20 3.35 3hdiA1 HIS 173 HD2 -0.03 0.00 0.07 -0.04 6.97 6.97 3hdiA1 HIS 173 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 3hdiA1 TYR 174 H 0.11 0.49 -0.28 -0.55 8.29 8.07 3hdiA1 TYR 174 HA -0.18 0.03 0.54 -0.75 4.56 4.19 3hdiA1 TYR 174 HB2 -0.07 0.01 0.08 -0.04 3.06 3.03 3hdiA1 TYR 174 HB3 -0.09 0.12 0.14 -0.04 2.98 3.10 3hdiA1 TYR 174 HD2 0.04 0.04 -0.19 -0.04 7.15 7.01 3hdiA1 TYR 174 HE2 0.02 0.03 -0.19 -0.04 6.85 6.66 3hdiA1 MET 175 H 0.07 0.76 0.07 -0.55 8.47 8.82 3hdiA1 MET 175 HA 0.06 -0.06 0.33 -0.75 4.52 4.10 3hdiA1 MET 175 HB2 -0.14 0.05 0.11 -0.04 2.15 2.14 3hdiA1 MET 175 HB3 -0.06 0.04 0.12 -0.04 2.03 2.09 3hdiA1 MET 175 HG2 -0.17 0.06 -0.05 -0.04 2.63 2.43 3hdiA1 MET 175 HG3 -0.77 -0.07 0.06 -0.04 2.56 1.73 3hdiA1 MET 175 HE3 -0.24 0.02 0.03 -0.04 2.10 1.87 3hdiA1 ASP 176 H -0.03 0.58 -0.34 -0.55 8.40 8.05 3hdiA1 ASP 176 HA -0.01 0.07 0.37 -0.75 4.63 4.31 3hdiA1 ASP 176 HB2 -0.03 0.08 0.09 -0.04 2.71 2.82 3hdiA1 ASP 176 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.55 3hdiA1 ARG 177 H -0.30 0.28 -0.24 -0.55 8.46 7.65 3hdiA1 ARG 177 HA -0.32 0.00 0.51 -0.75 4.34 3.78 3hdiA1 ARG 177 HB2 -1.03 0.05 0.18 -0.04 1.90 1.07 3hdiA1 ARG 177 HB3 -1.50 -0.06 0.00 -0.04 1.80 0.20 3hdiA1 ARG 177 HG2 -0.42 -0.07 0.02 -0.04 1.67 1.16 3hdiA1 ARG 177 HG3 -0.54 0.27 0.13 -0.04 1.67 1.48 3hdiA1 ARG 177 HD2 -1.64 -0.04 -0.02 -0.04 3.22 1.49 3hdiA1 ARG 177 HD3 -0.43 -0.04 0.00 -0.04 3.22 2.70 3hdiA1 PHE 178 H -0.35 0.51 -0.03 -0.55 8.34 7.92 3hdiA1 PHE 178 HA -0.70 0.20 0.82 -0.75 4.62 4.18 3hdiA1 PHE 178 HB2 -0.46 0.03 -0.04 -0.04 3.15 2.64 3hdiA1 PHE 178 HB3 -0.65 -0.05 -0.08 -0.04 3.06 2.24 3hdiA1 PHE 178 HD2 -1.41 0.05 -0.04 -0.04 7.28 5.85 3hdiA1 PHE 178 HE2 -0.42 -0.02 -0.04 -0.04 7.38 6.86 3hdiA1 PHE 178 HZ -0.07 0.04 -0.01 -0.04 7.32 7.24 3hdiA1 TYR 179 H 0.24 0.55 -0.06 -0.55 8.29 8.47 3hdiA1 TYR 179 HA 0.13 0.03 0.55 -0.75 4.56 4.51 3hdiA1 TYR 179 HB2 0.00 0.30 0.24 -0.04 3.06 3.57 3hdiA1 TYR 179 HB3 0.01 -0.03 0.17 -0.04 2.98 3.09 3hdiA1 TYR 179 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.08 3hdiA1 TYR 179 HE2 0.15 -0.03 -0.13 -0.04 6.85 6.80 3hdiA1 THR 180 H 0.12 0.47 -0.38 -0.55 8.28 7.94 3hdiA1 THR 180 HA 0.21 0.23 0.87 -0.75 4.39 4.94 3hdiA1 THR 180 HB 0.15 -0.06 -0.11 -0.04 4.32 4.25 3hdiA1 THR 180 HG23 0.09 -0.01 -0.24 -0.04 1.22 1.02 3hdiA1 GLY 181 H 0.16 0.71 0.11 -0.55 8.43 8.86 3hdiA1 GLY 181 HA2 0.12 -0.07 0.17 -0.51 4.01 3.72 3hdiA1 GLY 181 HA3 0.11 0.33 0.40 -0.51 4.01 4.34 3hdiA1 ASP 182 H 0.13 0.02 -0.03 -0.55 8.40 7.97 3hdiA1 ASP 182 HA -0.03 0.14 0.48 -0.75 4.63 4.48 3hdiA1 ASP 182 HB2 -0.06 -0.03 0.09 -0.04 2.71 2.68 3hdiA1 ASP 182 HB3 -0.26 0.03 0.09 -0.04 2.70 2.52 3hdiA1 TYR 183 H 0.28 0.50 -0.15 -0.55 8.29 8.37 3hdiA1 TYR 183 HA -0.00 0.23 1.00 -0.75 4.56 5.03 3hdiA1 TYR 183 HB2 -0.00 0.17 0.22 -0.04 3.06 3.40 3hdiA1 TYR 183 HB3 -0.07 -0.32 0.16 -0.04 2.98 2.71 3hdiA1 TYR 183 HD2 -0.05 -0.03 -0.01 -0.04 7.15 7.01 3hdiA1 TYR 183 HE2 -0.04 0.01 0.03 -0.04 6.85 6.80 3hdiA1 VAL 184 H 0.10 0.30 -0.10 -0.55 8.24 8.00 3hdiA1 VAL 184 HA -0.00 0.21 0.92 -0.75 4.13 4.51 3hdiA1 VAL 184 HB 0.03 -0.02 -0.02 -0.04 2.12 2.07 3hdiA1 VAL 184 HG13 -0.30 -0.03 -0.22 -0.04 0.97 0.38 3hdiA1 VAL 184 HG23 0.13 0.03 -0.23 -0.04 0.95 0.85 3hdiA1 VAL 185 H -0.00 0.61 0.37 -0.55 8.24 8.67 3hdiA1 VAL 185 HA -0.05 0.17 1.06 -0.75 4.13 4.56 3hdiA1 VAL 185 HB 0.05 0.05 0.16 -0.04 2.12 2.33 3hdiA1 VAL 185 HG13 -0.07 -0.04 -0.21 -0.04 0.97 0.61 3hdiA1 VAL 185 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 3hdiA1 ILE 186 H -0.09 0.87 0.45 -0.55 8.25 8.92 3hdiA1 ILE 186 HA -0.07 0.27 1.24 -0.75 4.18 4.87 3hdiA1 ILE 186 HB -0.12 -0.09 0.19 -0.04 1.89 1.83 3hdiA1 ILE 186 HG12 -0.39 0.07 -0.07 -0.04 1.49 1.05 3hdiA1 ILE 186 HG13 -0.66 -0.04 -0.06 -0.04 1.21 0.41 3hdiA1 ILE 186 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3hdiA1 ILE 186 HD13 -1.05 0.01 -0.14 -0.04 0.88 -0.34 3hdiA1 SER 187 H 0.18 0.60 0.38 -0.55 8.46 9.08 3hdiA1 SER 187 HA 0.02 0.39 1.17 -0.75 4.49 5.32 3hdiA1 SER 187 HB2 -0.05 -0.01 -0.02 -0.04 3.95 3.83 3hdiA1 SER 187 HB3 0.33 -0.08 0.11 -0.04 3.93 4.25 3hdiA1 VAL 188 H 0.02 0.67 0.38 -0.55 8.24 8.77 3hdiA1 VAL 188 HA 0.06 0.40 1.14 -0.75 4.13 4.99 3hdiA1 VAL 188 HB 0.02 -0.08 0.04 -0.04 2.12 2.06 3hdiA1 VAL 188 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.81 3hdiA1 VAL 188 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 3hdiA1 ALA 189 H 0.04 0.52 0.35 -0.55 8.40 8.76 3hdiA1 ALA 189 HA 0.00 0.37 1.02 -0.75 4.34 4.98 3hdiA1 ALA 189 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 3hdiA1 GLY 190 H -0.01 0.52 0.34 -0.55 8.43 8.74 3hdiA1 GLY 190 HA2 -0.00 -0.00 0.37 -0.51 4.01 3.86 3hdiA1 GLY 190 HA3 -0.00 0.18 1.12 -0.51 4.01 4.80 3hdiA1 ASN 191 H -0.03 0.70 0.25 -0.55 8.53 8.91 3hdiA1 ASN 191 HA -0.06 0.11 0.67 -0.75 4.76 4.73 3hdiA1 ASN 191 HB2 -0.01 0.13 -0.06 -0.04 2.88 2.90 3hdiA1 ASN 191 HB3 -0.05 -0.05 0.08 -0.04 2.79 2.74 3hdiA1 ASN 191 HD21 0.15 -0.06 0.00 -0.04 7.03 7.08 3hdiA1 ASN 191 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 3hdiA1 VAL 192 H -0.10 0.29 -0.10 -0.55 8.24 7.78 3hdiA1 VAL 192 HA -0.24 0.10 0.64 -0.75 4.13 3.88 3hdiA1 VAL 192 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 3hdiA1 VAL 192 HG13 -0.01 -0.02 -0.31 -0.04 0.97 0.60 3hdiA1 VAL 192 HG23 -0.03 0.01 -0.38 -0.04 0.95 0.51 3hdiA1 HIS 193 H -0.12 0.15 0.16 -0.55 8.41 8.05 3hdiA1 HIS 193 HA 0.02 0.23 0.83 -0.75 4.63 4.95 3hdiA1 HIS 193 HB2 0.02 -0.12 0.10 -0.04 3.26 3.22 3hdiA1 HIS 193 HB3 0.01 0.01 0.08 -0.04 3.20 3.26 3hdiA1 HIS 193 HD2 0.02 -0.03 0.02 -0.04 6.97 6.93 3hdiA1 HIS 193 HE1 0.01 0.04 -0.09 -0.04 7.75 7.67 3hdiA1 ASP 194 H 0.10 0.26 0.11 -0.55 8.40 8.32 3hdiA1 ASP 194 HA 0.05 0.07 0.28 -0.75 4.63 4.28 3hdiA1 ASP 194 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 3hdiA1 ASP 194 HB3 0.03 0.06 -0.00 -0.04 2.70 2.76 3hdiA1 GLU 195 H 0.08 0.09 -0.30 -0.55 8.60 7.91 3hdiA1 GLU 195 HA 0.04 0.10 0.33 -0.75 4.29 4.00 3hdiA1 GLU 195 HB2 0.08 -0.09 0.06 -0.04 2.09 2.10 3hdiA1 GLU 195 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 3hdiA1 GLU 195 HG2 0.02 0.05 0.02 -0.04 2.34 2.40 3hdiA1 GLU 195 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 3hdiA1 LEU 196 H 0.09 0.15 -0.11 -0.55 8.37 7.95 3hdiA1 LEU 196 HA 0.06 0.02 0.34 -0.75 4.35 4.03 3hdiA1 LEU 196 HB2 0.07 -0.05 0.10 -0.04 1.64 1.72 3hdiA1 LEU 196 HB3 0.05 0.13 0.11 -0.04 1.64 1.89 3hdiA1 LEU 196 HG 0.06 0.05 -0.29 -0.04 1.64 1.42 3hdiA1 LEU 196 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.77 3hdiA1 LEU 196 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 3hdiA1 ILE 197 H 0.05 0.29 -0.29 -0.55 8.25 7.76 3hdiA1 ILE 197 HA 0.05 0.04 0.31 -0.75 4.18 3.82 3hdiA1 ILE 197 HB 0.04 0.08 0.02 -0.04 1.89 1.99 3hdiA1 ILE 197 HG12 0.03 -0.03 -0.18 -0.04 1.49 1.27 3hdiA1 ILE 197 HG13 0.04 0.12 -0.24 -0.04 1.21 1.09 3hdiA1 ILE 197 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 3hdiA1 ILE 197 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 3hdiA1 ASP 198 H 0.04 0.73 -0.04 -0.55 8.40 8.58 3hdiA1 ASP 198 HA 0.04 0.02 0.44 -0.75 4.63 4.38 3hdiA1 ASP 198 HB2 0.03 0.13 0.13 -0.04 2.71 2.96 3hdiA1 ASP 198 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.66 3hdiA1 LYS 199 H 0.05 0.49 -0.19 -0.55 8.42 8.22 3hdiA1 LYS 199 HA 0.03 0.01 0.36 -0.75 4.32 3.97 3hdiA1 LYS 199 HB2 0.04 -0.03 0.04 -0.04 1.87 1.89 3hdiA1 LYS 199 HB3 0.06 0.19 0.15 -0.04 1.79 2.15 3hdiA1 LYS 199 HG2 0.04 0.02 -0.21 -0.04 1.46 1.27 3hdiA1 LYS 199 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.41 3hdiA1 LYS 199 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 3hdiA1 LYS 199 HD3 0.04 0.05 -0.05 -0.04 1.68 1.67 3hdiA1 LYS 199 HE2 0.04 0.01 -0.06 -0.04 2.99 2.93 3hdiA1 LYS 199 HE3 0.04 -0.15 -0.03 -0.04 2.99 2.81 3hdiA1 ILE 200 H 0.09 0.54 -0.18 -0.55 8.25 8.14 3hdiA1 ILE 200 HA 0.22 -0.01 0.32 -0.75 4.18 3.95 3hdiA1 ILE 200 HB 0.10 0.18 0.11 -0.04 1.89 2.24 3hdiA1 ILE 200 HG12 0.15 -0.05 -0.04 -0.04 1.49 1.51 3hdiA1 ILE 200 HG13 0.10 0.29 0.04 -0.04 1.21 1.60 3hdiA1 ILE 200 HG23 0.17 -0.01 -0.15 -0.04 0.93 0.90 3hdiA1 ILE 200 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.72 3hdiA1 LYS 201 H 0.08 0.56 -0.14 -0.55 8.42 8.37 3hdiA1 LYS 201 HA 0.10 0.01 0.27 -0.75 4.32 3.95 3hdiA1 LYS 201 HB2 0.05 -0.01 0.05 -0.04 1.87 1.93 3hdiA1 LYS 201 HB3 0.05 0.07 0.21 -0.04 1.79 2.07 3hdiA1 LYS 201 HG2 0.05 0.02 -0.36 -0.04 1.46 1.13 3hdiA1 LYS 201 HG3 0.05 -0.03 -0.07 -0.04 1.46 1.37 3hdiA1 LYS 201 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 3hdiA1 LYS 201 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3hdiA1 LYS 201 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3hdiA1 LYS 201 HE3 0.03 0.01 -0.08 -0.04 2.99 2.90 3hdiA1 GLU 202 H 0.05 0.76 -0.06 -0.55 8.60 8.81 3hdiA1 GLU 202 HA 0.02 -0.02 0.35 -0.75 4.29 3.88 3hdiA1 GLU 202 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 3hdiA1 GLU 202 HB3 0.02 0.13 0.17 -0.04 1.99 2.27 3hdiA1 GLU 202 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 3hdiA1 GLU 202 HG3 -0.02 0.05 -0.40 -0.04 2.34 1.93 3hdiA1 THR 203 H 0.02 0.58 -0.20 -0.55 8.28 8.13 3hdiA1 THR 203 HA -0.13 0.02 0.48 -0.75 4.39 4.00 3hdiA1 THR 203 HB -0.10 0.05 0.11 -0.04 4.32 4.34 3hdiA1 THR 203 HG23 -0.26 -0.02 -0.11 -0.04 1.22 0.78 3hdiA1 PHE 204 H 0.19 0.71 -0.02 -0.55 8.34 8.67 3hdiA1 PHE 204 HA 0.36 0.07 0.55 -0.75 4.62 4.85 3hdiA1 PHE 204 HB2 0.05 0.17 0.06 -0.04 3.15 3.39 3hdiA1 PHE 204 HB3 0.06 -0.04 0.11 -0.04 3.06 3.14 3hdiA1 PHE 204 HD2 -0.04 0.05 -0.01 -0.04 7.28 7.24 3hdiA1 PHE 204 HE2 -0.76 -0.01 -0.08 -0.04 7.38 6.49 3hdiA1 PHE 204 HZ -0.32 0.00 -0.12 -0.04 7.32 6.85 3hdiA1 SER 205 H 0.05 0.30 -0.77 -0.55 8.46 7.50 3hdiA1 SER 205 HA 0.11 -0.02 0.55 -0.75 4.49 4.37 3hdiA1 SER 205 HB2 0.01 0.11 0.05 -0.04 3.95 4.07 3hdiA1 SER 205 HB3 0.04 -0.10 0.06 -0.04 3.93 3.88 3hdiA1 GLN 206 H -0.07 0.33 -0.06 -0.55 8.47 8.12 3hdiA1 GLN 206 HA -0.05 0.01 0.28 -0.75 4.36 3.85 3hdiA1 GLN 206 HB2 -0.43 0.06 0.17 -0.04 2.15 1.90 3hdiA1 GLN 206 HB3 -1.02 0.02 -0.00 -0.04 2.02 0.97 3hdiA1 GLN 206 HG2 -0.17 0.00 0.06 -0.04 2.40 2.25 3hdiA1 GLN 206 HG3 -0.20 -0.04 0.06 -0.04 2.39 2.17 3hdiA1 GLN 206 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.82 3hdiA1 GLN 206 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.58 3hdiA1 VAL 207 H 0.33 0.08 -0.90 -0.55 8.24 7.19 3hdiA1 VAL 207 HA 0.50 0.00 0.35 -0.75 4.13 4.23 3hdiA1 VAL 207 HB 0.28 0.03 0.02 -0.04 2.12 2.40 3hdiA1 VAL 207 HG13 0.27 0.04 -0.20 -0.04 0.97 1.04 3hdiA1 VAL 207 HG23 0.58 -0.03 -0.06 -0.04 0.95 1.40 3hdiA1 LYS 208 H 0.21 0.10 0.24 -0.55 8.42 8.42 3hdiA1 LYS 208 HA 0.10 0.10 0.53 -0.75 4.32 4.30 3hdiA1 LYS 208 HB2 0.11 -0.01 0.18 -0.04 1.87 2.12 3hdiA1 LYS 208 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 3hdiA1 LYS 208 HG2 0.06 -0.04 0.09 -0.04 1.46 1.53 3hdiA1 LYS 208 HG3 0.10 0.09 0.11 -0.04 1.46 1.72 3hdiA1 LYS 208 HD2 0.08 0.02 0.07 -0.04 1.69 1.83 3hdiA1 LYS 208 HD3 0.06 -0.00 0.05 -0.04 1.68 1.74 3hdiA1 LYS 208 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 3hdiA1 LYS 208 HE3 0.04 -0.03 0.03 -0.04 2.99 2.98 3hdiA1 PRO 209 HA 0.09 0.20 0.61 -0.51 4.44 4.83 3hdiA1 PRO 209 HB2 0.06 -0.02 0.01 -0.04 2.28 2.28 3hdiA1 PRO 209 HB3 0.06 0.08 0.15 -0.04 2.02 2.27 3hdiA1 PRO 209 HG2 0.05 -0.01 0.10 -0.04 2.03 2.13 3hdiA1 PRO 209 HG3 0.06 0.04 0.16 -0.04 2.03 2.25 3hdiA1 PRO 209 HD2 0.06 0.04 0.22 -0.04 3.68 3.97 3hdiA1 PRO 209 HD3 0.07 0.19 0.29 -0.04 3.65 4.16 3hdiA1 THR 210 H 0.09 0.16 0.26 -0.55 8.28 8.25 3hdiA1 THR 210 HA 0.12 0.12 0.59 -0.75 4.39 4.48 3hdiA1 THR 210 HB 0.11 0.05 0.18 -0.04 4.32 4.62 3hdiA1 THR 210 HG23 0.27 0.05 -0.03 -0.04 1.22 1.47 3hdiA1 THR 211 H 0.09 0.10 0.27 -0.55 8.28 8.19 3hdiA1 THR 211 HA 0.06 0.21 0.90 -0.75 4.39 4.80 3hdiA1 THR 211 HB 0.05 -0.05 0.04 -0.04 4.32 4.32 3hdiA1 THR 211 HG23 0.05 0.05 -0.14 -0.04 1.22 1.13 3hdiA1 TYR 212 H 0.16 0.05 0.17 -0.55 8.29 8.11 3hdiA1 TYR 212 HA -0.01 0.05 0.57 -0.75 4.56 4.43 3hdiA1 TYR 212 HB2 -0.11 -0.01 0.10 -0.04 3.06 2.99 3hdiA1 TYR 212 HB3 -0.17 0.13 0.18 -0.04 2.98 3.08 3hdiA1 TYR 212 HD2 -0.13 0.00 -0.13 -0.04 7.15 6.86 3hdiA1 TYR 212 HE2 0.15 -0.04 -0.09 -0.04 6.85 6.83 3hdiA1 ASN 213 H -0.40 0.15 0.16 -0.55 8.53 7.89 3hdiA1 ASN 213 HA -0.10 0.15 0.72 -0.75 4.76 4.77 3hdiA1 ASN 213 HB2 -0.09 0.06 0.04 -0.04 2.88 2.84 3hdiA1 ASN 213 HB3 -0.19 -0.05 0.18 -0.04 2.79 2.69 3hdiA1 ASN 213 HD21 -0.07 -0.01 -0.12 -0.04 7.03 6.79 3hdiA1 ASN 213 HD22 -0.11 -0.05 -0.03 -0.04 7.74 7.51 3hdiA1 TYR 214 H 0.13 0.24 0.11 -0.55 8.29 8.22 3hdiA1 TYR 214 HA -0.07 0.05 0.60 -0.75 4.56 4.38 3hdiA1 TYR 214 HB2 0.69 0.03 -0.00 -0.04 3.06 3.73 3hdiA1 TYR 214 HB3 0.41 0.02 0.11 -0.04 2.98 3.48 3hdiA1 TYR 214 HD2 0.53 -0.01 -0.07 -0.04 7.15 7.56 3hdiA1 TYR 214 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.89 3hdiA1 GLN 215 H -0.32 0.18 0.16 -0.55 8.47 7.95 3hdiA1 GLN 215 HA -0.24 0.15 0.83 -0.75 4.36 4.35 3hdiA1 GLN 215 HB2 -0.15 -0.03 0.16 -0.04 2.15 2.09 3hdiA1 GLN 215 HB3 -0.13 0.00 -0.01 -0.04 2.02 1.84 3hdiA1 GLN 215 HG2 -0.15 0.10 -0.13 -0.04 2.40 2.18 3hdiA1 GLN 215 HG3 -0.08 -0.03 -0.01 -0.04 2.39 2.23 3hdiA1 GLN 215 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.84 3hdiA1 GLN 215 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 3hdiA1 GLY 216 H -0.23 0.23 0.11 -0.55 8.43 7.99 3hdiA1 GLY 216 HA2 -0.24 0.16 0.96 -0.51 4.01 4.37 3hdiA1 GLY 216 HA3 -0.08 0.03 0.25 -0.51 4.01 3.70 3hdiA1 GLU 217 H -0.04 0.13 0.16 -0.55 8.60 8.31 3hdiA1 GLU 217 HA 0.01 0.11 0.65 -0.75 4.29 4.30 3hdiA1 GLU 217 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 3hdiA1 GLU 217 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.95 3hdiA1 GLU 217 HG2 0.08 0.17 0.05 -0.04 2.34 2.60 3hdiA1 GLU 217 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 3hdiA1 LYS 218 H 0.05 0.12 0.17 -0.55 8.42 8.20 3hdiA1 LYS 218 HA 0.03 0.09 0.64 -0.75 4.32 4.34 3hdiA1 LYS 218 HB2 0.04 -0.03 0.11 -0.04 1.87 1.94 3hdiA1 LYS 218 HB3 0.03 0.12 0.03 -0.04 1.79 1.93 3hdiA1 LYS 218 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 3hdiA1 LYS 218 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3hdiA1 LYS 218 HD2 0.03 -0.16 -0.04 -0.04 1.69 1.48 3hdiA1 LYS 218 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 3hdiA1 LYS 218 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3hdiA1 LYS 218 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3hdiA1 PRO 219 HA -0.04 0.12 0.68 -0.51 4.44 4.68 3hdiA1 PRO 219 HB2 -0.24 0.11 -0.07 -0.04 2.28 2.05 3hdiA1 PRO 219 HB3 -1.30 -0.05 0.04 -0.04 2.02 0.67 3hdiA1 PRO 219 HG2 -0.05 0.06 -0.03 -0.04 2.03 1.97 3hdiA1 PRO 219 HG3 -0.39 -0.06 0.00 -0.04 2.03 1.54 3hdiA1 PRO 219 HD2 -0.06 0.07 0.15 -0.04 3.68 3.80 3hdiA1 PRO 219 HD3 -0.23 0.18 0.18 -0.04 3.65 3.75 3hdiA1 MET 220 H 0.12 0.20 0.18 -0.55 8.47 8.42 3hdiA1 MET 220 HA 0.12 0.15 0.91 -0.75 4.52 4.95 3hdiA1 MET 220 HB2 0.07 -0.00 -0.03 -0.04 2.15 2.15 3hdiA1 MET 220 HB3 0.08 -0.03 0.10 -0.04 2.03 2.14 3hdiA1 MET 220 HG2 0.07 0.12 -0.32 -0.04 2.63 2.46 3hdiA1 MET 220 HG3 0.08 0.00 0.03 -0.04 2.56 2.63 3hdiA1 MET 220 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 3hdiA1 PHE 221 H 0.24 0.13 0.14 -0.55 8.34 8.29 3hdiA1 PHE 221 HA -0.12 0.23 0.71 -0.75 4.62 4.69 3hdiA1 PHE 221 HB2 0.03 -0.06 0.06 -0.04 3.15 3.14 3hdiA1 PHE 221 HB3 -0.00 -0.02 0.15 -0.04 3.06 3.15 3hdiA1 PHE 221 HD2 -0.08 -0.04 -0.24 -0.04 7.28 6.87 3hdiA1 PHE 221 HE2 -0.11 0.10 -0.21 -0.04 7.38 7.12 3hdiA1 PHE 221 HZ -0.16 0.12 -0.46 -0.04 7.32 6.77 3hdiA1 LEU 222 H -0.55 0.53 0.35 -0.55 8.37 8.16 3hdiA1 LEU 222 HA 0.01 0.19 0.91 -0.75 4.35 4.72 3hdiA1 LEU 222 HB2 -0.13 0.07 0.10 -0.04 1.64 1.63 3hdiA1 LEU 222 HB3 -0.07 -0.03 0.00 -0.04 1.64 1.50 3hdiA1 LEU 222 HG -0.01 0.01 -0.39 -0.04 1.64 1.21 3hdiA1 LEU 222 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.80 3hdiA1 LEU 222 HD23 0.03 0.10 0.03 -0.04 0.89 1.00 3hdiA1 PRO 223 HA -0.13 0.07 0.25 -0.51 4.44 4.11 3hdiA1 PRO 223 HB2 -0.03 0.03 0.07 -0.04 2.28 2.31 3hdiA1 PRO 223 HB3 0.03 0.33 -0.23 -0.04 2.02 2.12 3hdiA1 PRO 223 HG2 -0.01 -0.04 0.02 -0.04 2.03 1.96 3hdiA1 PRO 223 HG3 0.02 -0.02 0.08 -0.04 2.03 2.07 3hdiA1 PRO 223 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 3hdiA1 PRO 223 HD3 0.13 0.17 0.08 -0.04 3.65 4.00 3hdiA1 ASN 224 H -0.18 0.59 -0.25 -0.55 8.53 8.13 3hdiA1 ASN 224 HA -0.07 0.05 0.57 -0.75 4.76 4.56 3hdiA1 ASN 224 HB2 -0.12 0.47 0.18 -0.04 2.88 3.38 3hdiA1 ASN 224 HB3 -0.07 -0.09 0.14 -0.04 2.79 2.73 3hdiA1 ASN 224 HD21 -0.04 -0.08 -0.02 -0.04 7.03 6.86 3hdiA1 ASN 224 HD22 -0.05 0.03 0.03 -0.04 7.74 7.70 3hdiA1 ARG 225 H -0.05 0.13 0.23 -0.55 8.46 8.22 3hdiA1 ARG 225 HA -0.06 0.38 1.20 -0.75 4.34 5.10 3hdiA1 ARG 225 HB2 -0.04 -0.08 0.08 -0.04 1.90 1.82 3hdiA1 ARG 225 HB3 -0.04 -0.02 -0.07 -0.04 1.80 1.63 3hdiA1 ARG 225 HG2 -0.04 -0.06 -0.06 -0.04 1.67 1.48 3hdiA1 ARG 225 HG3 -0.06 0.08 -0.09 -0.04 1.67 1.57 3hdiA1 ARG 225 HD2 -0.05 0.01 -0.28 -0.04 3.22 2.86 3hdiA1 ARG 225 HD3 -0.04 -0.11 0.01 -0.04 3.22 3.05 3hdiA1 ILE 226 H -0.04 0.71 0.39 -0.55 8.25 8.76 3hdiA1 ILE 226 HA -0.02 0.15 0.97 -0.75 4.18 4.52 3hdiA1 ILE 226 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 3hdiA1 ILE 226 HG12 -0.02 0.08 -0.05 -0.04 1.49 1.45 3hdiA1 ILE 226 HG13 -0.04 -0.02 -0.26 -0.04 1.21 0.85 3hdiA1 ILE 226 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3hdiA1 ILE 226 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.78 3hdiA1 VAL 227 H -0.02 0.27 0.21 -0.55 8.24 8.15 3hdiA1 VAL 227 HA -0.01 0.32 0.99 -0.75 4.13 4.67 3hdiA1 VAL 227 HB -0.02 0.02 -0.02 -0.04 2.12 2.06 3hdiA1 VAL 227 HG13 -0.03 -0.03 -0.38 -0.04 0.97 0.49 3hdiA1 VAL 227 HG23 -0.03 -0.02 -0.32 -0.04 0.95 0.54 3hdiA1 ARG 228 H -0.00 0.47 0.33 -0.55 8.46 8.71 3hdiA1 ARG 228 HA -0.00 0.16 0.92 -0.75 4.34 4.66 3hdiA1 ARG 228 HB2 0.01 0.04 -0.08 -0.04 1.90 1.82 3hdiA1 ARG 228 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 3hdiA1 ARG 228 HG2 0.01 -0.03 -0.43 -0.04 1.67 1.19 3hdiA1 ARG 228 HG3 0.00 0.02 0.00 -0.04 1.67 1.66 3hdiA1 ARG 228 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 3hdiA1 ARG 228 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 3hdiA1 LYS 229 H -0.01 0.19 0.15 -0.55 8.42 8.20 3hdiA1 LYS 229 HA -0.02 0.13 0.77 -0.75 4.32 4.46 3hdiA1 LYS 229 HB2 -0.02 0.02 0.05 -0.04 1.87 1.87 3hdiA1 LYS 229 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.88 3hdiA1 LYS 229 HG2 -0.01 -0.06 -0.21 -0.04 1.46 1.14 3hdiA1 LYS 229 HG3 -0.02 0.13 -0.33 -0.04 1.46 1.19 3hdiA1 LYS 229 HD2 -0.02 0.09 -0.10 -0.04 1.69 1.63 3hdiA1 LYS 229 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.52 3hdiA1 LYS 229 HE2 -0.01 -0.08 -0.03 -0.04 2.99 2.84 3hdiA1 LYS 229 HE3 -0.02 0.10 0.05 -0.04 2.99 3.09 3hdiA1 LYS 230 H 0.01 0.89 0.45 -0.55 8.42 9.22 3hdiA1 LYS 230 HA 0.02 0.10 0.70 -0.75 4.32 4.38 3hdiA1 LYS 230 HB2 0.03 0.06 -0.23 -0.04 1.87 1.68 3hdiA1 LYS 230 HB3 0.06 -0.05 -0.09 -0.04 1.79 1.67 3hdiA1 LYS 230 HG2 0.05 0.03 -0.28 -0.04 1.46 1.22 3hdiA1 LYS 230 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 3hdiA1 LYS 230 HD2 0.02 0.03 -0.06 -0.04 1.69 1.65 3hdiA1 LYS 230 HD3 0.05 -0.08 -0.11 -0.04 1.68 1.50 3hdiA1 LYS 230 HE2 0.03 0.00 -0.05 -0.04 2.99 2.94 3hdiA1 LYS 230 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hdiA1 GLU 231 H 0.03 0.16 0.10 -0.55 8.60 8.35 3hdiA1 GLU 231 HA 0.07 0.06 0.58 -0.75 4.29 4.24 3hdiA1 GLU 231 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 3hdiA1 GLU 231 HB3 0.03 0.00 0.23 -0.04 1.99 2.21 3hdiA1 GLU 231 HG2 0.05 0.02 -0.25 -0.04 2.34 2.11 3hdiA1 GLU 231 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 3hdiA1 THR 232 H 0.17 0.25 0.25 -0.55 8.28 8.41 3hdiA1 THR 232 HA 0.09 0.20 0.89 -0.75 4.39 4.81 3hdiA1 THR 232 HB 0.21 -0.17 0.12 -0.04 4.32 4.45 3hdiA1 THR 232 HG23 0.15 -0.00 -0.33 -0.04 1.22 1.00 3hdiA1 GLU 233 H 0.03 0.11 0.19 -0.55 8.60 8.39 3hdiA1 GLU 233 HA -0.20 0.13 0.71 -0.75 4.29 4.17 3hdiA1 GLU 233 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 3hdiA1 GLU 233 HB3 -0.10 0.00 0.05 -0.04 1.99 1.91 3hdiA1 GLU 233 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.30 3hdiA1 GLU 233 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3hdiA1 GLN 234 H -0.05 0.03 0.09 -0.55 8.47 8.00 3hdiA1 GLN 234 HA -0.21 0.13 0.86 -0.75 4.36 4.39 3hdiA1 GLN 234 HB2 -0.38 -0.03 -0.12 -0.04 2.15 1.58 3hdiA1 GLN 234 HB3 -0.23 0.08 -0.11 -0.04 2.02 1.73 3hdiA1 GLN 234 HG2 -0.06 0.01 -0.26 -0.04 2.40 2.05 3hdiA1 GLN 234 HG3 -0.02 -0.09 -0.09 -0.04 2.39 2.14 3hdiA1 GLN 234 HE21 0.13 -0.02 -0.05 -0.04 6.97 6.99 3hdiA1 GLN 234 HE22 0.02 -0.00 -0.16 -0.04 7.69 7.51 3hdiA1 ALA 235 H -0.07 0.86 0.33 -0.55 8.40 8.98 3hdiA1 ALA 235 HA 0.05 0.23 0.93 -0.75 4.34 4.79 3hdiA1 ALA 235 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 3hdiA1 HIS 236 H 0.07 0.57 0.32 -0.55 8.41 8.82 3hdiA1 HIS 236 HA 0.04 0.17 0.94 -0.75 4.63 5.03 3hdiA1 HIS 236 HB2 0.12 -0.04 0.15 -0.04 3.26 3.45 3hdiA1 HIS 236 HB3 0.28 0.05 -0.06 -0.04 3.20 3.44 3hdiA1 HIS 236 HD2 0.11 0.09 -0.06 -0.04 6.97 7.06 3hdiA1 HIS 236 HE1 0.16 0.00 -0.09 -0.04 7.75 7.78 3hdiA1 LEU 237 H -0.25 0.75 0.44 -0.55 8.37 8.76 3hdiA1 LEU 237 HA -0.03 0.29 1.18 -0.75 4.35 5.03 3hdiA1 LEU 237 HB2 -0.10 -0.09 -0.19 -0.04 1.64 1.22 3hdiA1 LEU 237 HB3 -0.18 -0.02 0.03 -0.04 1.64 1.42 3hdiA1 LEU 237 HG -0.09 0.08 -0.17 -0.04 1.64 1.42 3hdiA1 LEU 237 HD13 -0.06 0.07 0.09 -0.04 0.93 1.00 3hdiA1 LEU 237 HD23 -0.09 -0.03 -0.14 -0.04 0.89 0.60 3hdiA1 CYS 238 H -0.06 0.60 0.36 -0.55 8.50 8.86 3hdiA1 CYS 238 HA -0.10 0.41 1.07 -0.75 4.58 5.21 3hdiA1 CYS 238 HB2 -0.05 -0.06 0.01 -0.04 2.97 2.83 3hdiA1 CYS 238 HB3 -0.06 0.03 -0.07 -0.04 2.97 2.82 3hdiA1 LEU 239 H -0.05 0.49 0.38 -0.55 8.37 8.65 3hdiA1 LEU 239 HA -0.09 0.38 1.06 -0.75 4.35 4.95 3hdiA1 LEU 239 HB2 0.10 -0.10 0.08 -0.04 1.64 1.67 3hdiA1 LEU 239 HB3 -0.07 0.11 0.03 -0.04 1.64 1.67 3hdiA1 LEU 239 HG -0.04 -0.12 -0.35 -0.04 1.64 1.09 3hdiA1 LEU 239 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 3hdiA1 LEU 239 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 3hdiA1 GLY 240 H -0.13 0.69 0.32 -0.55 8.43 8.76 3hdiA1 GLY 240 HA2 0.06 0.28 1.19 -0.51 4.01 5.02 3hdiA1 GLY 240 HA3 0.04 -0.04 0.31 -0.51 4.01 3.80 3hdiA1 TYR 241 H 0.21 0.73 0.36 -0.55 8.29 9.04 3hdiA1 TYR 241 HA -0.05 0.23 0.86 -0.75 4.56 4.85 3hdiA1 TYR 241 HB2 -0.05 -0.15 0.02 -0.04 3.06 2.83 3hdiA1 TYR 241 HB3 -0.10 0.25 0.01 -0.04 2.98 3.10 3hdiA1 TYR 241 HD2 -0.04 0.08 -0.17 -0.04 7.15 6.98 3hdiA1 TYR 241 HE2 -0.02 0.07 -0.14 -0.04 6.85 6.72 3hdiA1 PRO 242 HA -0.41 0.06 0.58 -0.51 4.44 4.16 3hdiA1 PRO 242 HB2 -0.22 0.06 0.05 -0.04 2.28 2.13 3hdiA1 PRO 242 HB3 -0.66 -0.01 0.16 -0.04 2.02 1.47 3hdiA1 PRO 242 HG2 -0.16 0.03 0.19 -0.04 2.03 2.06 3hdiA1 PRO 242 HG3 -0.28 0.03 0.14 -0.04 2.03 1.88 3hdiA1 PRO 242 HD2 -0.15 0.25 0.26 -0.04 3.68 3.99 3hdiA1 PRO 242 HD3 -1.01 0.13 0.13 -0.04 3.65 2.86 3hdiA1 GLY 243 H -0.01 0.50 -0.10 -0.55 8.43 8.27 3hdiA1 GLY 243 HA2 -0.02 0.20 0.69 -0.51 4.01 4.38 3hdiA1 GLY 243 HA3 0.02 -0.14 0.03 -0.51 4.01 3.41 3hdiA1 LEU 244 H 0.01 0.13 0.00 -0.55 8.37 7.96 3hdiA1 LEU 244 HA 0.01 0.28 0.82 -0.75 4.35 4.71 3hdiA1 LEU 244 HB2 -0.01 -0.04 -0.17 -0.04 1.64 1.37 3hdiA1 LEU 244 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.57 3hdiA1 LEU 244 HG -0.03 -0.08 -0.30 -0.04 1.64 1.19 3hdiA1 LEU 244 HD13 -0.03 -0.05 -0.24 -0.04 0.93 0.57 3hdiA1 LEU 244 HD23 -0.01 0.06 -0.17 -0.04 0.89 0.72 3hdiA1 PRO 245 HA 0.03 0.24 0.60 -0.51 4.44 4.80 3hdiA1 PRO 245 HB2 0.05 0.25 -0.16 -0.04 2.28 2.37 3hdiA1 PRO 245 HB3 0.06 0.00 -0.70 -0.04 2.02 1.34 3hdiA1 PRO 245 HG2 0.02 -0.18 0.09 -0.04 2.03 1.92 3hdiA1 PRO 245 HG3 0.03 0.12 0.03 -0.04 2.03 2.17 3hdiA1 PRO 245 HD2 0.01 0.01 0.15 -0.04 3.68 3.81 3hdiA1 PRO 245 HD3 0.03 0.20 -0.03 -0.04 3.65 3.82 3hdiA1 ILE 246 H 0.02 0.50 0.13 -0.55 8.25 8.36 3hdiA1 ILE 246 HA -0.01 -0.07 0.23 -0.75 4.18 3.58 3hdiA1 ILE 246 HB 0.04 0.00 0.02 -0.04 1.89 1.92 3hdiA1 ILE 246 HG12 0.03 -0.05 -0.50 -0.04 1.49 0.92 3hdiA1 ILE 246 HG13 0.07 -0.05 -0.12 -0.04 1.21 1.07 3hdiA1 ILE 246 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.74 3hdiA1 ILE 246 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 3hdiA1 GLY 247 H 0.02 0.12 -0.19 -0.55 8.43 7.84 3hdiA1 GLY 247 HA2 0.00 0.07 0.40 -0.51 4.01 3.96 3hdiA1 GLY 247 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3hdiA1 ASP 248 H 0.01 0.41 -0.15 -0.55 8.40 8.12 3hdiA1 ASP 248 HA 0.01 -0.09 0.29 -0.75 4.63 4.09 3hdiA1 ASP 248 HB2 0.01 0.22 0.09 -0.04 2.71 2.98 3hdiA1 ASP 248 HB3 -0.01 -0.07 -0.19 -0.04 2.70 2.39 3hdiA1 LYS 249 H 0.01 0.09 0.16 -0.55 8.42 8.12 3hdiA1 LYS 249 HA 0.03 0.21 0.57 -0.75 4.32 4.37 3hdiA1 LYS 249 HB2 0.02 -0.00 0.08 -0.04 1.87 1.93 3hdiA1 LYS 249 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 3hdiA1 LYS 249 HG2 0.01 -0.01 0.12 -0.04 1.46 1.53 3hdiA1 LYS 249 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 3hdiA1 LYS 249 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 3hdiA1 LYS 249 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 3hdiA1 LYS 249 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3hdiA1 LYS 249 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3hdiA1 ASP 250 H 0.01 0.10 -0.15 -0.55 8.40 7.81 3hdiA1 ASP 250 HA 0.03 0.15 0.65 -0.75 4.63 4.70 3hdiA1 ASP 250 HB2 -0.00 0.05 0.06 -0.04 2.71 2.78 3hdiA1 ASP 250 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.77 3hdiA1 VAL 251 H 0.01 0.47 -0.69 -0.55 8.24 7.47 3hdiA1 VAL 251 HA -0.08 0.07 0.36 -0.75 4.13 3.72 3hdiA1 VAL 251 HB -0.18 -0.06 -0.11 -0.04 2.12 1.73 3hdiA1 VAL 251 HG13 -0.04 0.07 -0.19 -0.04 0.97 0.77 3hdiA1 VAL 251 HG23 -0.07 0.04 -0.01 -0.04 0.95 0.87 3hdiA1 TYR 252 H 0.09 0.29 -0.05 -0.55 8.29 8.06 3hdiA1 TYR 252 HA -0.04 0.07 0.39 -0.75 4.56 4.22 3hdiA1 TYR 252 HB2 -0.02 0.05 0.02 -0.04 3.06 3.07 3hdiA1 TYR 252 HB3 -0.03 0.07 -0.12 -0.04 2.98 2.86 3hdiA1 TYR 252 HD2 -0.02 0.02 -0.00 -0.04 7.15 7.11 3hdiA1 TYR 252 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 3hdiA1 ALA 253 H 0.04 0.10 -0.63 -0.55 8.40 7.36 3hdiA1 ALA 253 HA 0.02 0.04 0.28 -0.75 4.34 3.93 3hdiA1 ALA 253 HB3 -0.00 0.09 -0.07 -0.04 1.41 1.39 3hdiA1 LEU 254 H -0.07 0.33 -0.28 -0.55 8.37 7.80 3hdiA1 LEU 254 HA -0.09 0.05 0.38 -0.75 4.35 3.94 3hdiA1 LEU 254 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 3hdiA1 LEU 254 HB3 -0.17 0.15 0.10 -0.04 1.64 1.67 3hdiA1 LEU 254 HG -0.28 -0.05 -0.28 -0.04 1.64 0.98 3hdiA1 LEU 254 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 3hdiA1 LEU 254 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 3hdiA1 VAL 255 H -0.19 0.60 -0.16 -0.55 8.24 7.94 3hdiA1 VAL 255 HA -0.34 0.02 0.34 -0.75 4.13 3.39 3hdiA1 VAL 255 HB -0.09 0.12 0.14 -0.04 2.12 2.25 3hdiA1 VAL 255 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.78 3hdiA1 VAL 255 HG23 -0.30 0.11 -0.02 -0.04 0.95 0.70 3hdiA1 LEU 256 H -0.03 0.57 -0.20 -0.55 8.37 8.16 3hdiA1 LEU 256 HA -0.01 0.00 0.39 -0.75 4.35 3.98 3hdiA1 LEU 256 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 3hdiA1 LEU 256 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.50 3hdiA1 LEU 256 HG 0.05 0.01 0.00 -0.04 1.64 1.66 3hdiA1 LEU 256 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 3hdiA1 LEU 256 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.72 3hdiA1 LEU 257 H -0.05 0.46 -0.31 -0.55 8.37 7.93 3hdiA1 LEU 257 HA -0.03 -0.02 0.39 -0.75 4.35 3.94 3hdiA1 LEU 257 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 3hdiA1 LEU 257 HB3 -0.06 0.08 0.16 -0.04 1.64 1.77 3hdiA1 LEU 257 HG -0.06 -0.00 -0.35 -0.04 1.64 1.19 3hdiA1 LEU 257 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 3hdiA1 LEU 257 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 3hdiA1 ASN 258 H -0.07 0.64 -0.23 -0.55 8.53 8.33 3hdiA1 ASN 258 HA -0.00 0.05 0.47 -0.75 4.76 4.52 3hdiA1 ASN 258 HB2 -0.04 0.04 -0.01 -0.04 2.88 2.84 3hdiA1 ASN 258 HB3 -0.01 0.14 0.06 -0.04 2.79 2.94 3hdiA1 ASN 258 HD21 0.23 0.34 -0.28 -0.04 7.03 7.28 3hdiA1 ASN 258 HD22 0.15 0.05 -0.16 -0.04 7.74 7.74 3hdiA1 ASN 259 H -0.01 0.48 -0.21 -0.55 8.53 8.24 3hdiA1 ASN 259 HA 0.04 -0.00 0.37 -0.75 4.76 4.41 3hdiA1 ASN 259 HB2 0.01 0.10 0.10 -0.04 2.88 3.05 3hdiA1 ASN 259 HB3 0.00 0.14 0.11 -0.04 2.79 3.00 3hdiA1 ASN 259 HD21 0.00 -0.05 -0.14 -0.04 7.03 6.80 3hdiA1 ASN 259 HD22 0.01 0.03 -0.22 -0.04 7.74 7.52 3hdiA1 VAL 260 H 0.00 0.45 -0.30 -0.55 8.24 7.83 3hdiA1 VAL 260 HA 0.01 0.03 0.37 -0.75 4.13 3.78 3hdiA1 VAL 260 HB -0.01 0.15 0.03 -0.04 2.12 2.25 3hdiA1 VAL 260 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 3hdiA1 VAL 260 HG23 -0.00 0.08 -0.03 -0.04 0.95 0.95 3hdiA1 LEU 261 H 0.00 0.37 -0.30 -0.55 8.37 7.89 3hdiA1 LEU 261 HA -0.00 0.04 0.44 -0.75 4.35 4.08 3hdiA1 LEU 261 HB2 -0.04 0.11 0.10 -0.04 1.64 1.76 3hdiA1 LEU 261 HB3 0.00 0.01 0.21 -0.04 1.64 1.82 3hdiA1 LEU 261 HG 0.00 -0.04 -0.26 -0.04 1.64 1.30 3hdiA1 LEU 261 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3hdiA1 LEU 261 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.66 3hdiA1 GLY 262 H 0.07 0.48 0.09 -0.55 8.43 8.52 3hdiA1 GLY 262 HA2 0.12 0.00 0.50 -0.51 4.01 4.13 3hdiA1 GLY 262 HA3 0.12 0.02 0.28 -0.51 4.01 3.93 3hdiA1 GLY 263 H 0.08 0.33 0.12 -0.55 8.43 8.41 3hdiA1 GLY 263 HA2 0.14 0.21 0.77 -0.51 4.01 4.62 3hdiA1 GLY 263 HA3 0.09 -0.01 0.32 -0.51 4.01 3.90 3hdiA1 SER 264 H 0.05 0.21 -0.24 -0.55 8.46 7.93 3hdiA1 SER 264 HA -0.07 0.14 0.44 -0.75 4.49 4.24 3hdiA1 SER 264 HB2 -0.05 -0.19 0.18 -0.04 3.95 3.85 3hdiA1 SER 264 HB3 -0.02 0.22 -0.04 -0.04 3.93 4.06 3hdiA1 MET 265 H -0.16 0.15 0.16 -0.55 8.47 8.07 3hdiA1 MET 265 HA -0.82 0.18 0.57 -0.75 4.52 3.69 3hdiA1 MET 265 HB2 -0.14 -0.04 0.11 -0.04 2.15 2.04 3hdiA1 MET 265 HB3 -0.23 0.06 0.04 -0.04 2.03 1.86 3hdiA1 MET 265 HG2 -0.23 -0.04 0.08 -0.04 2.63 2.40 3hdiA1 MET 265 HG3 -0.21 0.04 0.03 -0.04 2.56 2.38 3hdiA1 MET 265 HE3 -0.32 0.00 -0.14 -0.04 2.10 1.61 3hdiA1 SER 266 H -0.04 0.04 -0.02 -0.55 8.46 7.89 3hdiA1 SER 266 HA 0.05 0.17 0.49 -0.75 4.49 4.44 3hdiA1 SER 266 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 3hdiA1 SER 266 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 3hdiA1 SER 267 H 0.04 -0.01 -0.93 -0.55 8.46 7.01 3hdiA1 SER 267 HA 0.04 0.16 0.34 -0.75 4.49 4.28 3hdiA1 SER 267 HB2 0.07 0.01 -0.77 -0.04 3.95 3.22 3hdiA1 SER 267 HB3 0.06 -0.09 -0.10 -0.04 3.93 3.75 3hdiA1 ARG 268 H 0.04 0.86 0.35 -0.55 8.46 9.16 3hdiA1 ARG 268 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 3hdiA1 ARG 268 HB2 0.02 0.08 0.22 -0.04 1.90 2.18 3hdiA1 ARG 268 HB3 0.02 -0.05 0.07 -0.04 1.80 1.80 3hdiA1 ARG 268 HG2 0.01 0.24 0.13 -0.04 1.67 2.01 3hdiA1 ARG 268 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 3hdiA1 ARG 268 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 3hdiA1 ARG 268 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 3hdiA1 LEU 269 H 0.06 0.80 0.11 -0.55 8.37 8.80 3hdiA1 LEU 269 HA 0.03 -0.01 0.43 -0.75 4.35 4.04 3hdiA1 LEU 269 HB2 0.10 -0.01 0.12 -0.04 1.64 1.81 3hdiA1 LEU 269 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 3hdiA1 LEU 269 HG 0.02 0.10 0.02 -0.04 1.64 1.75 3hdiA1 LEU 269 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 3hdiA1 LEU 269 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3hdiA1 PHE 270 H 0.22 0.18 -0.24 -0.55 8.34 7.94 3hdiA1 PHE 270 HA 0.03 0.04 0.44 -0.75 4.62 4.37 3hdiA1 PHE 270 HB2 0.04 0.06 0.18 -0.04 3.15 3.39 3hdiA1 PHE 270 HB3 0.02 0.27 0.12 -0.04 3.06 3.43 3hdiA1 PHE 270 HD2 0.03 0.14 0.03 -0.04 7.28 7.43 3hdiA1 PHE 270 HE2 -0.03 0.01 0.04 -0.04 7.38 7.35 3hdiA1 PHE 270 HZ -0.03 -0.01 0.03 -0.04 7.32 7.27 3hdiA1 GLN 271 H 0.15 0.54 -0.20 -0.55 8.47 8.41 3hdiA1 GLN 271 HA 0.05 -0.01 0.60 -0.75 4.36 4.25 3hdiA1 GLN 271 HB2 0.06 0.10 0.11 -0.04 2.15 2.38 3hdiA1 GLN 271 HB3 0.05 -0.06 -0.00 -0.04 2.02 1.96 3hdiA1 GLN 271 HG2 0.16 0.22 -0.00 -0.04 2.40 2.73 3hdiA1 GLN 271 HG3 0.08 -0.03 -0.03 -0.04 2.39 2.36 3hdiA1 GLN 271 HE21 0.16 -0.07 -0.05 -0.04 6.97 6.97 3hdiA1 GLN 271 HE22 0.20 0.28 -0.07 -0.04 7.69 8.05 3hdiA1 ASP 272 H 0.03 0.81 0.13 -0.55 8.40 8.83 3hdiA1 ASP 272 HA 0.00 0.01 0.41 -0.75 4.63 4.30 3hdiA1 ASP 272 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3hdiA1 ASP 272 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.63 3hdiA1 ILE 273 H -0.02 0.49 0.00 -0.55 8.25 8.17 3hdiA1 ILE 273 HA -0.03 0.08 0.57 -0.75 4.18 4.05 3hdiA1 ILE 273 HB -0.05 0.16 0.07 -0.04 1.89 2.03 3hdiA1 ILE 273 HG12 -0.00 0.02 0.11 -0.04 1.49 1.57 3hdiA1 ILE 273 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.12 3hdiA1 ILE 273 HG23 -0.04 -0.05 -0.06 -0.04 0.93 0.74 3hdiA1 ILE 273 HD13 -0.00 0.01 -0.30 -0.04 0.88 0.55 3hdiA1 ARG 274 H -0.18 0.36 -0.10 -0.55 8.46 7.99 3hdiA1 ARG 274 HA -0.14 -0.01 1.09 -0.75 4.34 4.53 3hdiA1 ARG 274 HB2 -0.34 -0.04 0.03 -0.04 1.90 1.51 3hdiA1 ARG 274 HB3 -0.83 0.17 0.29 -0.04 1.80 1.39 3hdiA1 ARG 274 HG2 -0.39 -0.04 -0.34 -0.04 1.67 0.87 3hdiA1 ARG 274 HG3 -0.19 0.07 0.05 -0.04 1.67 1.56 3hdiA1 ARG 274 HD2 -0.30 0.11 0.02 -0.04 3.22 3.00 3hdiA1 ARG 274 HD3 -1.42 -0.07 0.04 -0.04 3.22 1.74 3hdiA1 GLU 275 H -0.28 0.64 0.30 -0.55 8.60 8.72 3hdiA1 GLU 275 HA -0.08 0.02 0.45 -0.75 4.29 3.92 3hdiA1 GLU 275 HB2 -0.04 0.08 0.22 -0.04 2.09 2.31 3hdiA1 GLU 275 HB3 -0.01 0.06 0.17 -0.04 1.99 2.17 3hdiA1 GLU 275 HG2 0.06 -0.04 0.01 -0.04 2.34 2.32 3hdiA1 GLU 275 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 3hdiA1 LYS 276 H -0.04 0.51 -0.08 -0.55 8.42 8.26 3hdiA1 LYS 276 HA -0.01 0.10 0.65 -0.75 4.32 4.31 3hdiA1 LYS 276 HB2 -0.01 0.17 0.16 -0.04 1.87 2.14 3hdiA1 LYS 276 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 3hdiA1 LYS 276 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.31 3hdiA1 LYS 276 HG3 -0.00 0.14 0.02 -0.04 1.46 1.58 3hdiA1 LYS 276 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 3hdiA1 LYS 276 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3hdiA1 LYS 276 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.85 3hdiA1 LYS 276 HE3 0.02 -0.06 -0.26 -0.04 2.99 2.65 3hdiA1 ARG 277 H -0.03 0.20 -0.19 -0.55 8.46 7.87 3hdiA1 ARG 277 HA -0.01 0.13 0.69 -0.75 4.34 4.39 3hdiA1 ARG 277 HB2 -0.03 0.09 0.13 -0.04 1.90 2.05 3hdiA1 ARG 277 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 3hdiA1 ARG 277 HG2 -0.01 0.36 0.19 -0.04 1.67 2.17 3hdiA1 ARG 277 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.59 3hdiA1 ARG 277 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 3hdiA1 ARG 277 HD3 -0.00 -0.00 -0.09 -0.04 3.22 3.08 3hdiA1 GLY 278 H -0.05 0.29 -0.25 -0.55 8.43 7.88 3hdiA1 GLY 278 HA2 -0.03 0.15 0.30 -0.51 4.01 3.93 3hdiA1 GLY 278 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 3hdiA1 LEU 279 H -0.04 0.34 -0.08 -0.55 8.37 8.04 3hdiA1 LEU 279 HA -0.02 0.07 0.54 -0.75 4.35 4.19 3hdiA1 LEU 279 HB2 -0.03 0.17 0.14 -0.04 1.64 1.88 3hdiA1 LEU 279 HB3 -0.03 -0.10 -0.05 -0.04 1.64 1.41 3hdiA1 LEU 279 HG -0.02 0.07 -0.09 -0.04 1.64 1.56 3hdiA1 LEU 279 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 3hdiA1 LEU 279 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 3hdiA1 CYS 280 H -0.04 0.23 -0.02 -0.55 8.50 8.12 3hdiA1 CYS 280 HA 0.03 0.26 1.15 -0.75 4.58 5.27 3hdiA1 CYS 280 HB2 -0.03 -0.02 -0.20 -0.04 2.97 2.68 3hdiA1 CYS 280 HB3 0.03 0.04 -0.08 -0.04 2.97 2.92 3hdiA1 TYR 281 H 0.19 0.17 0.19 -0.55 8.29 8.28 3hdiA1 TYR 281 HA 0.02 0.14 0.56 -0.75 4.56 4.52 3hdiA1 TYR 281 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 3hdiA1 TYR 281 HB3 0.08 -0.05 0.13 -0.04 2.98 3.10 3hdiA1 TYR 281 HD2 0.09 0.00 -0.05 -0.04 7.15 7.15 3hdiA1 TYR 281 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.84 3hdiA1 SER 282 H 0.21 0.07 0.06 -0.55 8.46 8.25 3hdiA1 SER 282 HA 0.07 0.23 0.91 -0.75 4.49 4.95 3hdiA1 SER 282 HB2 0.24 0.01 -0.09 -0.04 3.95 4.06 3hdiA1 SER 282 HB3 0.45 -0.06 0.08 -0.04 3.93 4.36 3hdiA1 VAL 283 H 0.29 0.38 0.05 -0.55 8.24 8.41 3hdiA1 VAL 283 HA 0.11 0.34 0.75 -0.75 4.13 4.57 3hdiA1 VAL 283 HB 0.05 0.01 -0.06 -0.04 2.12 2.09 3hdiA1 VAL 283 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 3hdiA1 VAL 283 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 3hdiA1 PHE 284 H -0.09 0.54 0.36 -0.55 8.34 8.59 3hdiA1 PHE 284 HA 0.16 0.18 0.68 -0.75 4.62 4.89 3hdiA1 PHE 284 HB2 0.16 0.10 0.21 -0.04 3.15 3.58 3hdiA1 PHE 284 HB3 0.16 0.05 -0.11 -0.04 3.06 3.12 3hdiA1 PHE 284 HD2 0.29 0.01 -0.37 -0.04 7.28 7.17 3hdiA1 PHE 284 HE2 0.20 -0.01 -0.19 -0.04 7.38 7.34 3hdiA1 PHE 284 HZ 0.06 0.02 -0.12 -0.04 7.32 7.24 3hdiA1 SER 285 H 0.35 0.50 0.14 -0.55 8.46 8.91 3hdiA1 SER 285 HA 0.07 0.37 1.10 -0.75 4.49 5.28 3hdiA1 SER 285 HB2 0.03 0.12 0.08 -0.04 3.95 4.14 3hdiA1 SER 285 HB3 0.06 -0.06 -0.14 -0.04 3.93 3.75 3hdiA1 TYR 286 H -0.05 0.67 0.42 -0.55 8.29 8.79 3hdiA1 TYR 286 HA 0.21 0.07 0.57 -0.75 4.56 4.66 3hdiA1 TYR 286 HB2 0.10 -0.00 0.09 -0.04 3.06 3.21 3hdiA1 TYR 286 HB3 0.27 0.09 -0.19 -0.04 2.98 3.11 3hdiA1 TYR 286 HD2 0.27 0.03 -0.36 -0.04 7.15 7.05 3hdiA1 TYR 286 HE2 0.36 -0.00 -0.20 -0.04 6.85 6.97 3hdiA1 HIS 287 H 0.23 0.19 0.18 -0.55 8.41 8.46 3hdiA1 HIS 287 HA -0.00 0.34 1.20 -0.75 4.63 5.41 3hdiA1 HIS 287 HB2 -0.01 0.00 -0.10 -0.04 3.26 3.11 3hdiA1 HIS 287 HB3 0.01 -0.01 -0.11 -0.04 3.20 3.04 3hdiA1 HIS 287 HD2 -0.05 0.01 -0.22 -0.04 6.97 6.67 3hdiA1 HIS 287 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 3hdiA1 SER 288 H 0.02 0.77 0.31 -0.55 8.46 9.01 3hdiA1 SER 288 HA -0.17 0.14 0.92 -0.75 4.49 4.63 3hdiA1 SER 288 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 3hdiA1 SER 288 HB3 -0.13 -0.02 -0.03 -0.04 3.93 3.71 3hdiA1 SER 289 H -0.28 0.22 0.12 -0.55 8.46 7.97 3hdiA1 SER 289 HA -0.27 0.22 1.16 -0.75 4.49 4.85 3hdiA1 SER 289 HB2 -0.06 -0.02 0.10 -0.04 3.95 3.93 3hdiA1 SER 289 HB3 -0.04 0.04 -0.01 -0.04 3.93 3.87 3hdiA1 PHE 290 H -0.08 0.69 0.31 -0.55 8.34 8.72 3hdiA1 PHE 290 HA 0.07 0.22 0.88 -0.75 4.62 5.04 3hdiA1 PHE 290 HB2 -0.00 -0.08 -0.02 -0.04 3.15 3.00 3hdiA1 PHE 290 HB3 0.00 -0.11 0.13 -0.04 3.06 3.05 3hdiA1 PHE 290 HD2 0.05 -0.01 -0.25 -0.04 7.28 7.02 3hdiA1 PHE 290 HE2 0.15 -0.00 -0.16 -0.04 7.38 7.32 3hdiA1 PHE 290 HZ 0.14 0.04 -0.14 -0.04 7.32 7.33 3hdiA1 ARG 291 H 0.21 0.10 0.15 -0.55 8.46 8.37 3hdiA1 ARG 291 HA 0.10 0.14 0.50 -0.75 4.34 4.33 3hdiA1 ARG 291 HB2 0.13 0.03 0.15 -0.04 1.90 2.17 3hdiA1 ARG 291 HB3 0.08 -0.10 0.16 -0.04 1.80 1.90 3hdiA1 ARG 291 HG2 0.08 0.01 -0.12 -0.04 1.67 1.59 3hdiA1 ARG 291 HG3 0.10 0.06 0.05 -0.04 1.67 1.83 3hdiA1 ARG 291 HD2 0.18 0.02 0.03 -0.04 3.22 3.41 3hdiA1 ARG 291 HD3 0.13 -0.03 -0.01 -0.04 3.22 3.27 3hdiA1 ASP 292 H 0.08 -0.04 0.08 -0.55 8.40 7.98 3hdiA1 ASP 292 HA 0.05 0.23 0.87 -0.75 4.63 5.03 3hdiA1 ASP 292 HB2 0.03 0.04 0.00 -0.04 2.71 2.74 3hdiA1 ASP 292 HB3 0.04 0.05 0.03 -0.04 2.70 2.78 3hdiA1 SER 293 H 0.13 -0.13 -0.03 -0.55 8.46 7.88 3hdiA1 SER 293 HA 0.11 0.32 0.83 -0.75 4.49 5.01 3hdiA1 SER 293 HB2 0.07 0.05 -0.06 -0.04 3.95 3.97 3hdiA1 SER 293 HB3 0.16 -0.08 -0.03 -0.04 3.93 3.94 3hdiA1 GLY 294 H 0.23 0.40 0.11 -0.55 8.43 8.62 3hdiA1 GLY 294 HA2 -0.08 0.15 0.51 -0.51 4.01 4.09 3hdiA1 GLY 294 HA3 0.02 0.26 0.18 -0.51 4.01 3.95 3hdiA1 MET 295 H 0.01 0.50 0.30 -0.55 8.47 8.73 3hdiA1 MET 295 HA 0.06 0.05 0.36 -0.75 4.52 4.24 3hdiA1 MET 295 HB2 0.24 0.28 0.05 -0.04 2.15 2.68 3hdiA1 MET 295 HB3 0.31 0.10 -0.12 -0.04 2.03 2.28 3hdiA1 MET 295 HG2 0.28 -0.09 -0.13 -0.04 2.63 2.65 3hdiA1 MET 295 HG3 0.16 0.00 -0.30 -0.04 2.56 2.38 3hdiA1 MET 295 HE3 0.09 0.02 -0.20 -0.04 2.10 1.96 3hdiA1 LEU 296 H 0.07 0.67 0.02 -0.55 8.37 8.58 3hdiA1 LEU 296 HA 0.04 0.05 0.76 -0.75 4.35 4.44 3hdiA1 LEU 296 HB2 0.02 0.02 -0.02 -0.04 1.64 1.61 3hdiA1 LEU 296 HB3 0.07 0.03 0.02 -0.04 1.64 1.72 3hdiA1 LEU 296 HG -0.02 0.02 -0.14 -0.04 1.64 1.47 3hdiA1 LEU 296 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 3hdiA1 LEU 296 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.61 3hdiA1 THR 297 H -0.19 0.85 0.48 -0.55 8.28 8.87 3hdiA1 THR 297 HA -0.05 0.38 1.25 -0.75 4.39 5.22 3hdiA1 THR 297 HB -1.43 -0.07 0.04 -0.04 4.32 2.81 3hdiA1 THR 297 HG23 -0.10 -0.00 -0.18 -0.04 1.22 0.90 3hdiA1 ILE 298 H -0.03 0.61 0.39 -0.55 8.25 8.68 3hdiA1 ILE 298 HA -0.08 0.25 1.23 -0.75 4.18 4.83 3hdiA1 ILE 298 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3hdiA1 ILE 298 HG12 -0.00 -0.03 -0.13 -0.04 1.49 1.28 3hdiA1 ILE 298 HG13 0.06 -0.02 -0.30 -0.04 1.21 0.91 3hdiA1 ILE 298 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.72 3hdiA1 ILE 298 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 3hdiA1 TYR 299 H -0.31 0.72 0.41 -0.55 8.29 8.56 3hdiA1 TYR 299 HA -0.20 0.36 1.19 -0.75 4.56 5.15 3hdiA1 TYR 299 HB2 -0.27 -0.02 -0.05 -0.04 3.06 2.68 3hdiA1 TYR 299 HB3 -1.28 -0.07 0.02 -0.04 2.98 1.61 3hdiA1 TYR 299 HD2 -0.04 -0.04 -0.24 -0.04 7.15 6.79 3hdiA1 TYR 299 HE2 0.21 -0.08 -0.12 -0.04 6.85 6.82 3hdiA1 ALA 300 H -1.24 0.62 0.39 -0.55 8.40 7.63 3hdiA1 ALA 300 HA -0.34 0.27 0.77 -0.75 4.34 4.28 3hdiA1 ALA 300 HB3 -0.20 0.01 -0.08 -0.04 1.41 1.09 3hdiA1 GLY 301 H -0.12 0.37 0.25 -0.55 8.43 8.39 3hdiA1 GLY 301 HA2 -0.19 0.43 1.01 -0.51 4.01 4.75 3hdiA1 GLY 301 HA3 0.01 -0.07 0.38 -0.51 4.01 3.82 3hdiA1 THR 302 H -0.11 0.41 0.30 -0.55 8.28 8.33 3hdiA1 THR 302 HA -0.03 0.24 0.87 -0.75 4.39 4.72 3hdiA1 THR 302 HB -0.05 -0.02 -0.24 -0.04 4.32 3.97 3hdiA1 THR 302 HG23 -0.05 0.09 -0.32 -0.04 1.22 0.90 3hdiA1 GLY 303 H -0.04 0.25 0.20 -0.55 8.43 8.30 3hdiA1 GLY 303 HA2 -0.14 0.18 0.60 -0.51 4.01 4.14 3hdiA1 GLY 303 HA3 -0.06 0.07 0.40 -0.51 4.01 3.90 3hdiA1 HIS 304 H -0.24 0.41 0.32 -0.55 8.41 8.36 3hdiA1 HIS 304 HA -0.05 0.05 0.44 -0.75 4.63 4.32 3hdiA1 HIS 304 HB2 -0.02 -0.02 0.23 -0.04 3.26 3.41 3hdiA1 HIS 304 HB3 -0.03 -0.01 0.07 -0.04 3.20 3.20 3hdiA1 HIS 304 HD2 -0.01 0.00 0.12 -0.04 6.97 7.04 3hdiA1 HIS 304 HE1 -0.01 0.24 -0.31 -0.04 7.75 7.63 3hdiA1 ASP 305 H 0.06 0.14 -0.06 -0.55 8.40 7.99 3hdiA1 ASP 305 HA 0.02 0.05 0.37 -0.75 4.63 4.31 3hdiA1 ASP 305 HB2 0.00 0.06 0.08 -0.04 2.71 2.81 3hdiA1 ASP 305 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 3hdiA1 GLN 306 H 0.00 0.56 -0.77 -0.55 8.47 7.72 3hdiA1 GLN 306 HA -0.02 0.20 1.04 -0.75 4.36 4.82 3hdiA1 GLN 306 HB2 -0.03 0.07 0.02 -0.04 2.15 2.18 3hdiA1 GLN 306 HB3 -0.02 -0.03 0.15 -0.04 2.02 2.08 3hdiA1 GLN 306 HG2 -0.01 0.04 -0.21 -0.04 2.40 2.18 3hdiA1 GLN 306 HG3 -0.02 -0.10 -0.11 -0.04 2.39 2.13 3hdiA1 GLN 306 HE21 -0.01 0.19 0.11 -0.04 6.97 7.22 3hdiA1 GLN 306 HE22 -0.02 -0.11 0.13 -0.04 7.69 7.65 3hdiA1 LEU 307 H -0.02 0.73 0.14 -0.55 8.37 8.67 3hdiA1 LEU 307 HA -0.07 0.05 0.37 -0.75 4.35 3.95 3hdiA1 LEU 307 HB2 -0.03 0.03 0.17 -0.04 1.64 1.77 3hdiA1 LEU 307 HB3 -0.06 -0.01 0.17 -0.04 1.64 1.70 3hdiA1 LEU 307 HG -0.09 -0.04 -0.23 -0.04 1.64 1.23 3hdiA1 LEU 307 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.79 3hdiA1 LEU 307 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 3hdiA1 ASP 308 H -0.10 0.18 -0.10 -0.55 8.40 7.83 3hdiA1 ASP 308 HA -0.30 0.04 0.38 -0.75 4.63 4.00 3hdiA1 ASP 308 HB2 -0.12 0.02 0.08 -0.04 2.71 2.65 3hdiA1 ASP 308 HB3 -0.26 0.08 -0.06 -0.04 2.70 2.43 3hdiA1 ASP 309 H -0.10 0.15 -0.34 -0.55 8.40 7.57 3hdiA1 ASP 309 HA 0.00 0.07 0.50 -0.75 4.63 4.45 3hdiA1 ASP 309 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 3hdiA1 ASP 309 HB3 -0.03 0.14 0.14 -0.04 2.70 2.92 3hdiA1 LEU 310 H -0.08 0.45 -0.13 -0.55 8.37 8.06 3hdiA1 LEU 310 HA -0.03 0.02 0.40 -0.75 4.35 3.99 3hdiA1 LEU 310 HB2 -0.06 0.01 0.02 -0.04 1.64 1.57 3hdiA1 LEU 310 HB3 -0.08 0.14 0.14 -0.04 1.64 1.80 3hdiA1 LEU 310 HG -0.08 0.03 -0.33 -0.04 1.64 1.22 3hdiA1 LEU 310 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3hdiA1 LEU 310 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.53 3hdiA1 VAL 311 H -0.14 0.48 -0.11 -0.55 8.24 7.92 3hdiA1 VAL 311 HA -0.03 0.05 0.34 -0.75 4.13 3.73 3hdiA1 VAL 311 HB -0.26 0.09 0.06 -0.04 2.12 1.97 3hdiA1 VAL 311 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 3hdiA1 VAL 311 HG23 -0.11 0.08 -0.01 -0.04 0.95 0.86 3hdiA1 TYR 312 H -0.13 0.37 -0.24 -0.55 8.29 7.74 3hdiA1 TYR 312 HA 0.03 0.07 0.43 -0.75 4.56 4.34 3hdiA1 TYR 312 HB2 -0.01 0.08 0.20 -0.04 3.06 3.30 3hdiA1 TYR 312 HB3 -0.01 -0.04 -0.00 -0.04 2.98 2.88 3hdiA1 TYR 312 HD2 0.01 -0.06 -0.01 -0.04 7.15 7.05 3hdiA1 TYR 312 HE2 0.00 -0.01 0.07 -0.04 6.85 6.86 3hdiA1 SER 313 H 0.10 0.68 -0.01 -0.55 8.46 8.68 3hdiA1 SER 313 HA 0.06 -0.01 0.36 -0.75 4.49 4.15 3hdiA1 SER 313 HB2 0.01 0.06 0.12 -0.04 3.95 4.10 3hdiA1 SER 313 HB3 0.02 -0.05 0.00 -0.04 3.93 3.86 3hdiA1 ILE 314 H 0.03 0.64 -0.27 -0.55 8.25 8.11 3hdiA1 ILE 314 HA 0.02 -0.03 0.42 -0.75 4.18 3.83 3hdiA1 ILE 314 HB 0.02 0.13 0.07 -0.04 1.89 2.07 3hdiA1 ILE 314 HG12 -0.02 -0.09 -0.04 -0.04 1.49 1.30 3hdiA1 ILE 314 HG13 -0.01 0.15 0.04 -0.04 1.21 1.35 3hdiA1 ILE 314 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 3hdiA1 ILE 314 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.55 3hdiA1 GLN 315 H 0.09 0.52 -0.20 -0.55 8.47 8.33 3hdiA1 GLN 315 HA 0.09 0.04 0.37 -0.75 4.36 4.10 3hdiA1 GLN 315 HB2 0.16 0.11 0.15 -0.04 2.15 2.53 3hdiA1 GLN 315 HB3 0.18 0.14 0.24 -0.04 2.02 2.54 3hdiA1 GLN 315 HG2 0.23 -0.03 -0.04 -0.04 2.40 2.52 3hdiA1 GLN 315 HG3 0.22 -0.05 -0.20 -0.04 2.39 2.31 3hdiA1 GLN 315 HE21 0.01 0.11 -0.02 -0.04 6.97 7.03 3hdiA1 GLN 315 HE22 0.01 -0.08 -0.07 -0.04 7.69 7.51 3hdiA1 GLU 316 H 0.09 0.62 -0.12 -0.55 8.60 8.64 3hdiA1 GLU 316 HA 0.07 -0.01 0.40 -0.75 4.29 4.00 3hdiA1 GLU 316 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 3hdiA1 GLU 316 HB3 0.04 0.17 0.14 -0.04 1.99 2.30 3hdiA1 GLU 316 HG2 0.02 -0.08 -0.03 -0.04 2.34 2.22 3hdiA1 GLU 316 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.27 3hdiA1 THR 317 H 0.03 0.46 -0.23 -0.55 8.28 8.00 3hdiA1 THR 317 HA 0.01 -0.02 0.36 -0.75 4.39 3.98 3hdiA1 THR 317 HB 0.01 0.13 0.13 -0.04 4.32 4.55 3hdiA1 THR 317 HG23 0.01 -0.03 -0.16 -0.04 1.22 0.99 3hdiA1 THR 318 H 0.01 0.73 -0.07 -0.55 8.28 8.40 3hdiA1 THR 318 HA -0.07 -0.03 0.42 -0.75 4.39 3.95 3hdiA1 THR 318 HB -0.07 0.12 0.02 -0.04 4.32 4.34 3hdiA1 THR 318 HG23 -0.21 -0.04 -0.01 -0.04 1.22 0.93 3hdiA1 SER 319 H 0.01 0.37 -0.46 -0.55 8.46 7.83 3hdiA1 SER 319 HA -0.02 0.16 0.65 -0.75 4.49 4.54 3hdiA1 SER 319 HB2 0.03 0.03 0.21 -0.04 3.95 4.17 3hdiA1 SER 319 HB3 0.01 -0.08 0.03 -0.04 3.93 3.85 3hdiA1 ALA 320 H 0.00 0.55 0.12 -0.55 8.40 8.53 3hdiA1 ALA 320 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 3hdiA1 ALA 320 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3hdiA1 LEU 321 H -0.02 0.16 -0.94 -0.55 8.37 7.01 3hdiA1 LEU 321 HA -0.02 0.13 0.65 -0.75 4.35 4.35 3hdiA1 LEU 321 HB2 -0.03 0.06 0.02 -0.04 1.64 1.65 3hdiA1 LEU 321 HB3 -0.06 0.11 0.05 -0.04 1.64 1.70 3hdiA1 LEU 321 HG -0.06 0.02 -0.22 -0.04 1.64 1.34 3hdiA1 LEU 321 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.73 3hdiA1 LEU 321 HD23 -0.05 -0.00 -0.07 -0.04 0.89 0.72 3hdiA1 ALA 322 H -0.05 0.41 -0.07 -0.55 8.40 8.15 3hdiA1 ALA 322 HA -0.05 -0.03 0.01 -0.75 4.34 3.51 3hdiA1 ALA 322 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3hdiA1 GLU 323 H -0.02 0.66 -0.19 -0.55 8.60 8.50 3hdiA1 GLU 323 HA -0.01 0.10 0.55 -0.75 4.29 4.17 3hdiA1 GLU 323 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.06 3hdiA1 GLU 323 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.82 3hdiA1 GLU 323 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.28 3hdiA1 GLU 323 HG3 -0.00 -0.07 -0.08 -0.04 2.34 2.15 3hdiA1 LYS 324 H -0.01 0.17 -0.06 -0.55 8.42 7.96 3hdiA1 LYS 324 HA -0.01 0.03 0.52 -0.75 4.32 4.11 3hdiA1 LYS 324 HB2 -0.01 0.29 0.14 -0.04 1.87 2.25 3hdiA1 LYS 324 HB3 -0.00 -0.09 0.05 -0.04 1.79 1.70 3hdiA1 LYS 324 HG2 -0.00 -0.04 0.00 -0.04 1.46 1.38 3hdiA1 LYS 324 HG3 -0.00 -0.08 0.05 -0.04 1.46 1.39 3hdiA1 LYS 324 HD2 -0.00 0.09 0.10 -0.04 1.69 1.84 3hdiA1 LYS 324 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3hdiA1 LYS 324 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3hdiA1 LYS 324 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 3hdiA1 GLY 325 H -0.02 0.28 -0.16 -0.55 8.43 7.99 3hdiA1 GLY 325 HA2 -0.02 0.16 0.29 -0.51 4.01 3.93 3hdiA1 GLY 325 HA3 -0.01 -0.00 0.62 -0.51 4.01 4.10 3hdiA1 LEU 326 H -0.01 0.03 0.17 -0.55 8.37 8.01 3hdiA1 LEU 326 HA -0.01 0.14 0.63 -0.75 4.35 4.36 3hdiA1 LEU 326 HB2 -0.01 0.01 0.15 -0.04 1.64 1.74 3hdiA1 LEU 326 HB3 -0.01 0.03 0.03 -0.04 1.64 1.66 3hdiA1 LEU 326 HG -0.01 0.05 -0.07 -0.04 1.64 1.57 3hdiA1 LEU 326 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3hdiA1 LEU 326 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 3hdiA1 THR 327 H -0.00 0.07 0.22 -0.55 8.28 8.02 3hdiA1 THR 327 HA -0.00 0.32 0.86 -0.75 4.39 4.81 3hdiA1 THR 327 HB -0.00 0.02 0.17 -0.04 4.32 4.47 3hdiA1 THR 327 HG23 0.00 0.07 -0.06 -0.04 1.22 1.19 3hdiA1 GLU 328 H -0.00 0.25 0.18 -0.55 8.60 8.47 3hdiA1 GLU 328 HA -0.00 0.12 0.50 -0.75 4.29 4.15 3hdiA1 GLU 328 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 3hdiA1 GLU 328 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 3hdiA1 GLU 328 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 3hdiA1 GLU 328 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.25 3hdiA1 LYS 329 H -0.00 0.10 -0.05 -0.55 8.42 7.91 3hdiA1 LYS 329 HA -0.00 0.13 0.45 -0.75 4.32 4.15 3hdiA1 LYS 329 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 3hdiA1 LYS 329 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 3hdiA1 LYS 329 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 3hdiA1 LYS 329 HG3 0.00 -0.01 -0.14 -0.04 1.46 1.27 3hdiA1 LYS 329 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 3hdiA1 LYS 329 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 3hdiA1 LYS 329 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3hdiA1 LYS 329 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3hdiA1 GLU 330 H 0.00 0.03 -0.27 -0.55 8.60 7.82 3hdiA1 GLU 330 HA 0.00 0.11 0.43 -0.75 4.29 4.08 3hdiA1 GLU 330 HB2 0.00 -0.13 0.17 -0.04 2.09 2.08 3hdiA1 GLU 330 HB3 0.00 0.08 -0.02 -0.04 1.99 2.01 3hdiA1 GLU 330 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 3hdiA1 GLU 330 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 3hdiA1 LEU 331 H -0.00 0.44 -0.10 -0.55 8.37 8.16 3hdiA1 LEU 331 HA -0.00 0.05 0.37 -0.75 4.35 4.01 3hdiA1 LEU 331 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.70 3hdiA1 LEU 331 HB3 -0.00 0.07 0.16 -0.04 1.64 1.82 3hdiA1 LEU 331 HG -0.00 0.04 -0.28 -0.04 1.64 1.36 3hdiA1 LEU 331 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 3hdiA1 LEU 331 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 3hdiA1 GLU 332 H -0.00 0.38 -0.26 -0.55 8.60 8.18 3hdiA1 GLU 332 HA -0.00 0.09 0.50 -0.75 4.29 4.12 3hdiA1 GLU 332 HB2 -0.00 0.09 0.14 -0.04 2.09 2.27 3hdiA1 GLU 332 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 3hdiA1 GLU 332 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 3hdiA1 GLU 332 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 3hdiA1 ASN 333 H 0.00 0.47 -0.16 -0.55 8.53 8.29 3hdiA1 ASN 333 HA -0.00 -0.01 0.39 -0.75 4.76 4.39 3hdiA1 ASN 333 HB2 0.00 0.10 0.14 -0.04 2.88 3.09 3hdiA1 ASN 333 HB3 0.00 0.09 0.12 -0.04 2.79 2.96 3hdiA1 ASN 333 HD21 -0.00 -0.05 -0.03 -0.04 7.03 6.91 3hdiA1 ASN 333 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 3hdiA1 GLY 334 H 0.00 0.63 -0.25 -0.55 8.43 8.26 3hdiA1 GLY 334 HA2 0.00 -0.02 0.35 -0.51 4.01 3.84 3hdiA1 GLY 334 HA3 0.01 0.09 0.28 -0.51 4.01 3.88 3hdiA1 LYS 335 H 0.00 0.45 -0.16 -0.55 8.42 8.16 3hdiA1 LYS 335 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 3hdiA1 LYS 335 HB2 -0.00 0.07 0.17 -0.04 1.87 2.07 3hdiA1 LYS 335 HB3 -0.00 -0.07 -0.04 -0.04 1.79 1.64 3hdiA1 LYS 335 HG2 0.00 0.01 -0.03 -0.04 1.46 1.41 3hdiA1 LYS 335 HG3 0.00 0.22 0.12 -0.04 1.46 1.76 3hdiA1 LYS 335 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 3hdiA1 LYS 335 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 3hdiA1 LYS 335 HE2 -0.01 0.21 0.11 -0.04 2.99 3.25 3hdiA1 LYS 335 HE3 -0.00 -0.14 -0.07 -0.04 2.99 2.74 3hdiA1 GLU 336 H -0.00 0.73 -0.05 -0.55 8.60 8.73 3hdiA1 GLU 336 HA -0.00 -0.02 0.36 -0.75 4.29 3.88 3hdiA1 GLU 336 HB2 -0.00 0.10 0.11 -0.04 2.09 2.26 3hdiA1 GLU 336 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 3hdiA1 GLU 336 HG2 -0.00 0.44 0.04 -0.04 2.34 2.78 3hdiA1 GLU 336 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.21 3hdiA1 GLN 337 H 0.00 0.51 -0.33 -0.55 8.47 8.10 3hdiA1 GLN 337 HA -0.00 -0.00 0.45 -0.75 4.36 4.05 3hdiA1 GLN 337 HB2 -0.00 0.11 0.14 -0.04 2.15 2.35 3hdiA1 GLN 337 HB3 0.00 0.12 0.18 -0.04 2.02 2.29 3hdiA1 GLN 337 HG2 -0.00 -0.04 -0.10 -0.04 2.40 2.22 3hdiA1 GLN 337 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 3hdiA1 GLN 337 HE21 -0.01 0.14 0.07 -0.04 6.97 7.13 3hdiA1 GLN 337 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 3hdiA1 LEU 338 H 0.01 0.64 0.07 -0.55 8.37 8.55 3hdiA1 LEU 338 HA 0.02 -0.01 0.38 -0.75 4.35 3.99 3hdiA1 LEU 338 HB2 0.04 0.08 0.17 -0.04 1.64 1.89 3hdiA1 LEU 338 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.59 3hdiA1 LEU 338 HG 0.03 0.17 0.04 -0.04 1.64 1.83 3hdiA1 LEU 338 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 3hdiA1 LEU 338 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3hdiA1 LYS 339 H 0.01 0.74 -0.12 -0.55 8.42 8.50 3hdiA1 LYS 339 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 3hdiA1 LYS 339 HB2 -0.00 0.12 0.10 -0.04 1.87 2.05 3hdiA1 LYS 339 HB3 -0.00 -0.07 -0.01 -0.04 1.79 1.66 3hdiA1 LYS 339 HG2 -0.01 -0.08 0.02 -0.04 1.46 1.35 3hdiA1 LYS 339 HG3 -0.00 0.10 0.04 -0.04 1.46 1.57 3hdiA1 LYS 339 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 3hdiA1 LYS 339 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 3hdiA1 LYS 339 HE2 -0.01 -0.01 -0.31 -0.04 2.99 2.62 3hdiA1 LYS 339 HE3 -0.01 0.02 -0.12 -0.04 2.99 2.85 3hdiA1 GLY 340 H 0.00 0.57 -0.21 -0.55 8.43 8.25 3hdiA1 GLY 340 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 3hdiA1 GLY 340 HA3 -0.00 0.10 0.37 -0.51 4.01 3.97 3hdiA1 SER 341 H 0.00 0.80 0.01 -0.55 8.46 8.72 3hdiA1 SER 341 HA -0.01 0.01 0.46 -0.75 4.49 4.20 3hdiA1 SER 341 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 3hdiA1 SER 341 HB3 -0.01 0.00 0.09 -0.04 3.93 3.98 3hdiA1 LEU 342 H 0.01 0.59 -0.14 -0.55 8.37 8.28 3hdiA1 LEU 342 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 3hdiA1 LEU 342 HB2 0.03 0.08 0.13 -0.04 1.64 1.83 3hdiA1 LEU 342 HB3 0.01 0.11 0.16 -0.04 1.64 1.88 3hdiA1 LEU 342 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 3hdiA1 LEU 342 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 3hdiA1 LEU 342 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.70 3hdiA1 MET 343 H 0.00 0.63 -0.17 -0.55 8.47 8.38 3hdiA1 MET 343 HA -0.00 -0.03 0.42 -0.75 4.52 4.15 3hdiA1 MET 343 HB2 -0.00 0.17 0.16 -0.04 2.15 2.43 3hdiA1 MET 343 HB3 -0.00 -0.07 -0.00 -0.04 2.03 1.91 3hdiA1 MET 343 HG2 -0.00 0.35 0.10 -0.04 2.63 3.04 3hdiA1 MET 343 HG3 -0.00 -0.06 -0.03 -0.04 2.56 2.42 3hdiA1 MET 343 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 3hdiA1 LEU 344 H -0.00 0.52 -0.17 -0.55 8.37 8.17 3hdiA1 LEU 344 HA -0.00 0.00 0.45 -0.75 4.35 4.04 3hdiA1 LEU 344 HB2 -0.01 0.15 0.20 -0.04 1.64 1.94 3hdiA1 LEU 344 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 3hdiA1 LEU 344 HG -0.01 0.16 0.11 -0.04 1.64 1.86 3hdiA1 LEU 344 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 3hdiA1 LEU 344 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.84 3hdiA1 SER 345 H -0.00 0.48 -0.30 -0.55 8.46 8.09 3hdiA1 SER 345 HA -0.01 0.01 0.52 -0.75 4.49 4.26 3hdiA1 SER 345 HB2 -0.01 -0.13 0.09 -0.04 3.95 3.86 3hdiA1 SER 345 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 3hdiA1 LEU 346 H -0.00 0.45 -0.43 -0.55 8.37 7.84 3hdiA1 LEU 346 HA -0.01 0.02 0.35 -0.75 4.35 3.96 3hdiA1 LEU 346 HB2 -0.00 0.20 0.09 -0.04 1.64 1.89 3hdiA1 LEU 346 HB3 -0.00 -0.10 0.14 -0.04 1.64 1.64 3hdiA1 LEU 346 HG -0.00 0.23 0.12 -0.04 1.64 1.95 3hdiA1 LEU 346 HD13 -0.00 -0.01 0.08 -0.04 0.93 0.95 3hdiA1 LEU 346 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.83 3hdiA1 GLU 347 H -0.00 0.22 -0.80 -0.55 8.60 7.47 3hdiA1 GLU 347 HA -0.00 0.12 0.70 -0.75 4.29 4.36 3hdiA1 GLU 347 HB2 -0.00 0.10 0.03 -0.04 2.09 2.18 3hdiA1 GLU 347 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 3hdiA1 GLU 347 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.19 3hdiA1 GLU 347 HG3 -0.00 0.08 -0.07 -0.04 2.34 2.30 3hdiA1 SER 348 H -0.00 0.53 -0.07 -0.55 8.46 8.38 3hdiA1 SER 348 HA 0.00 0.13 0.87 -0.75 4.49 4.74 3hdiA1 SER 348 HB2 -0.01 0.11 0.05 -0.04 3.95 4.05 3hdiA1 SER 348 HB3 -0.01 0.11 0.17 -0.04 3.93 4.16 3hdiA1 THR 349 H 0.01 0.19 0.13 -0.55 8.28 8.06 3hdiA1 THR 349 HA 0.01 0.15 0.38 -0.75 4.39 4.17 3hdiA1 THR 349 HB 0.02 0.04 -0.09 -0.04 4.32 4.25 3hdiA1 THR 349 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3hdiA1 ASN 350 H 0.01 0.12 -0.05 -0.55 8.53 8.06 3hdiA1 ASN 350 HA 0.02 0.08 0.32 -0.75 4.76 4.43 3hdiA1 ASN 350 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 3hdiA1 ASN 350 HB3 -0.06 0.08 -0.09 -0.04 2.79 2.68 3hdiA1 ASN 350 HD21 0.06 0.05 -0.04 -0.04 7.03 7.06 3hdiA1 ASN 350 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3hdiA1 SER 351 H -0.01 0.00 -0.46 -0.55 8.46 7.45 3hdiA1 SER 351 HA -0.02 0.04 0.24 -0.75 4.49 4.00 3hdiA1 SER 351 HB2 -0.01 -0.14 0.09 -0.04 3.95 3.84 3hdiA1 SER 351 HB3 -0.01 0.28 0.05 -0.04 3.93 4.21 3hdiA1 ARG 352 H -0.00 0.35 -0.22 -0.55 8.46 8.04 3hdiA1 ARG 352 HA -0.02 0.06 0.46 -0.75 4.34 4.08 3hdiA1 ARG 352 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 3hdiA1 ARG 352 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.69 3hdiA1 ARG 352 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3hdiA1 ARG 352 HG3 -0.01 0.18 0.01 -0.04 1.67 1.81 3hdiA1 ARG 352 HD2 -0.01 -0.08 -0.05 -0.04 3.22 3.05 3hdiA1 ARG 352 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3hdiA1 MET 353 H 0.02 0.65 -0.05 -0.55 8.47 8.54 3hdiA1 MET 353 HA 0.03 -0.00 0.19 -0.75 4.52 3.98 3hdiA1 MET 353 HB2 0.06 -0.06 0.03 -0.04 2.15 2.14 3hdiA1 MET 353 HB3 0.07 0.01 0.08 -0.04 2.03 2.16 3hdiA1 MET 353 HG2 0.14 -0.03 -0.40 -0.04 2.63 2.31 3hdiA1 MET 353 HG3 0.13 -0.03 -0.50 -0.04 2.56 2.13 3hdiA1 MET 353 HE3 0.04 -0.01 -0.20 -0.04 2.10 1.89 3hdiA1 SER 354 H 0.06 0.88 -0.17 -0.55 8.46 8.67 3hdiA1 SER 354 HA 0.47 -0.02 0.25 -0.75 4.49 4.43 3hdiA1 SER 354 HB2 0.06 -0.01 -0.02 -0.04 3.95 3.94 3hdiA1 SER 354 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 3hdiA1 ARG 355 H -0.06 0.54 -0.18 -0.55 8.46 8.21 3hdiA1 ARG 355 HA -0.15 -0.02 0.36 -0.75 4.34 3.78 3hdiA1 ARG 355 HB2 -0.05 0.04 0.13 -0.04 1.90 1.97 3hdiA1 ARG 355 HB3 -0.07 0.04 0.21 -0.04 1.80 1.95 3hdiA1 ARG 355 HG2 -0.08 -0.00 -0.26 -0.04 1.67 1.28 3hdiA1 ARG 355 HG3 -0.06 -0.04 -0.02 -0.04 1.67 1.51 3hdiA1 ARG 355 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3hdiA1 ARG 355 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.10 3hdiA1 ASN 356 H -0.12 0.69 -0.05 -0.55 8.53 8.51 3hdiA1 ASN 356 HA -0.13 -0.03 0.33 -0.75 4.76 4.18 3hdiA1 ASN 356 HB2 -0.10 0.12 0.08 -0.04 2.88 2.93 3hdiA1 ASN 356 HB3 -0.10 -0.02 -0.12 -0.04 2.79 2.51 3hdiA1 ASN 356 HD21 -0.03 -0.09 -0.15 -0.04 7.03 6.72 3hdiA1 ASN 356 HD22 -0.03 -0.04 -0.29 -0.04 7.74 7.34 3hdiA1 GLY 357 H -0.39 0.63 -0.09 -0.55 8.43 8.04 3hdiA1 GLY 357 HA2 -0.47 0.02 0.32 -0.51 4.01 3.36 3hdiA1 GLY 357 HA3 -1.28 0.03 0.23 -0.51 4.01 2.48 3hdiA1 LYS 358 H -0.90 0.55 -0.29 -0.55 8.42 7.23 3hdiA1 LYS 358 HA -0.81 0.03 0.45 -0.75 4.32 3.24 3hdiA1 LYS 358 HB2 -0.76 0.22 0.11 -0.04 1.87 1.40 3hdiA1 LYS 358 HB3 -0.38 0.03 0.04 -0.04 1.79 1.44 3hdiA1 LYS 358 HG2 -0.40 -0.03 -0.04 -0.04 1.46 0.95 3hdiA1 LYS 358 HG3 -0.71 -0.04 -0.03 -0.04 1.46 0.65 3hdiA1 LYS 358 HD2 -0.13 0.01 -0.07 -0.04 1.69 1.45 3hdiA1 LYS 358 HD3 -0.09 -0.05 -0.07 -0.04 1.68 1.43 3hdiA1 LYS 358 HE2 0.36 -0.03 -0.10 -0.04 2.99 3.17 3hdiA1 LYS 358 HE3 -0.05 0.10 -0.13 -0.04 2.99 2.87 3hdiA1 ASN 359 H -0.31 0.62 0.01 -0.55 8.53 8.30 3hdiA1 ASN 359 HA -0.15 0.04 0.45 -0.75 4.76 4.34 3hdiA1 ASN 359 HB2 -0.13 0.07 0.13 -0.04 2.88 2.91 3hdiA1 ASN 359 HB3 -0.09 0.03 -0.02 -0.04 2.79 2.67 3hdiA1 ASN 359 HD21 -0.06 -0.07 -0.06 -0.04 7.03 6.81 3hdiA1 ASN 359 HD22 -0.07 -0.05 -0.06 -0.04 7.74 7.53 3hdiA1 GLU 360 H -0.22 0.58 -0.07 -0.55 8.60 8.35 3hdiA1 GLU 360 HA -0.11 0.01 0.32 -0.75 4.29 3.76 3hdiA1 GLU 360 HB2 -0.10 0.01 0.01 -0.04 2.09 1.97 3hdiA1 GLU 360 HB3 -0.18 0.06 0.03 -0.04 1.99 1.87 3hdiA1 GLU 360 HG2 -0.06 -0.07 -0.13 -0.04 2.34 2.04 3hdiA1 GLU 360 HG3 -0.08 0.07 -0.22 -0.04 2.34 2.07 3hdiA1 LEU 361 H -0.24 0.28 -0.47 -0.55 8.37 7.40 3hdiA1 LEU 361 HA -0.07 0.14 0.54 -0.75 4.35 4.20 3hdiA1 LEU 361 HB2 -0.16 0.14 0.12 -0.04 1.64 1.70 3hdiA1 LEU 361 HB3 -0.19 -0.01 0.13 -0.04 1.64 1.54 3hdiA1 LEU 361 HG 0.03 -0.00 -0.09 -0.04 1.64 1.54 3hdiA1 LEU 361 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 3hdiA1 LEU 361 HD23 0.16 -0.04 -0.22 -0.04 0.89 0.75 3hdiA1 LEU 362 H -0.15 0.65 0.04 -0.55 8.37 8.36 3hdiA1 LEU 362 HA -0.00 0.20 0.82 -0.75 4.35 4.62 3hdiA1 LEU 362 HB2 -0.07 0.02 0.02 -0.04 1.64 1.56 3hdiA1 LEU 362 HB3 0.02 -0.09 0.12 -0.04 1.64 1.65 3hdiA1 LEU 362 HG -0.19 0.14 0.06 -0.04 1.64 1.61 3hdiA1 LEU 362 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.76 3hdiA1 LEU 362 HD23 0.12 -0.01 -0.17 -0.04 0.89 0.79 3hdiA1 LEU 363 H -0.08 0.25 -0.18 -0.55 8.37 7.80 3hdiA1 LEU 363 HA -0.04 0.15 0.76 -0.75 4.35 4.47 3hdiA1 LEU 363 HB2 -0.08 0.19 0.07 -0.04 1.64 1.78 3hdiA1 LEU 363 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 3hdiA1 LEU 363 HG -0.06 -0.05 -0.32 -0.04 1.64 1.16 3hdiA1 LEU 363 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 3hdiA1 LEU 363 HD23 -0.02 0.06 -0.05 -0.04 0.89 0.84 3hdiA1 LYS 364 H -0.08 0.11 -0.13 -0.55 8.42 7.76 3hdiA1 LYS 364 HA -0.08 0.24 0.39 -0.75 4.32 4.12 3hdiA1 LYS 364 HB2 -0.05 -0.05 -0.42 -0.04 1.87 1.31 3hdiA1 LYS 364 HB3 -0.06 0.01 0.13 -0.04 1.79 1.82 3hdiA1 LYS 364 HG2 -0.05 0.12 0.09 -0.04 1.46 1.58 3hdiA1 LYS 364 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.34 3hdiA1 LYS 364 HD2 -0.06 -0.06 0.13 -0.04 1.69 1.66 3hdiA1 LYS 364 HD3 -0.06 0.00 0.11 -0.04 1.68 1.69 3hdiA1 LYS 364 HE2 -0.03 -0.07 0.03 -0.04 2.99 2.88 3hdiA1 LYS 364 HE3 -0.03 0.07 0.04 -0.04 2.99 3.03 3hdiA1 LYS 365 H -0.12 0.19 -0.58 -0.55 8.42 7.36 3hdiA1 LYS 365 HA -0.37 0.13 0.76 -0.75 4.32 4.08 3hdiA1 LYS 365 HB2 -0.13 0.12 -0.16 -0.04 1.87 1.66 3hdiA1 LYS 365 HB3 -0.10 -0.02 -0.18 -0.04 1.79 1.46 3hdiA1 LYS 365 HG2 -0.06 -0.03 -0.17 -0.04 1.46 1.16 3hdiA1 LYS 365 HG3 -0.11 -0.04 -0.45 -0.04 1.46 0.82 3hdiA1 LYS 365 HD2 -0.30 -0.07 0.09 -0.04 1.69 1.37 3hdiA1 LYS 365 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.56 3hdiA1 LYS 365 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 3hdiA1 LYS 365 HE3 0.01 0.16 0.02 -0.04 2.99 3.14 3hdiA1 HIS 366 H -0.69 0.24 0.08 -0.55 8.41 7.49 3hdiA1 HIS 366 HA -0.05 0.14 0.77 -0.75 4.63 4.73 3hdiA1 HIS 366 HB2 -0.04 -0.00 -0.09 -0.04 3.26 3.09 3hdiA1 HIS 366 HB3 -0.05 0.06 -0.07 -0.04 3.20 3.10 3hdiA1 HIS 366 HD2 -0.03 0.03 -0.12 -0.04 6.97 6.80 3hdiA1 HIS 366 HE1 -0.02 -0.02 0.04 -0.04 7.75 7.71 3hdiA1 ARG 367 H 0.03 0.23 0.03 -0.55 8.46 8.19 3hdiA1 ARG 367 HA 0.05 0.13 0.91 -0.75 4.34 4.68 3hdiA1 ARG 367 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 3hdiA1 ARG 367 HB3 0.04 -0.00 -0.05 -0.04 1.80 1.74 3hdiA1 ARG 367 HG2 0.03 0.04 -0.15 -0.04 1.67 1.55 3hdiA1 ARG 367 HG3 0.00 -0.03 -0.38 -0.04 1.67 1.22 3hdiA1 ARG 367 HD2 0.02 0.01 -0.09 -0.04 3.22 3.11 3hdiA1 ARG 367 HD3 0.11 -0.04 -0.07 -0.04 3.22 3.17 3hdiA1 SER 368 H 0.03 0.13 0.09 -0.55 8.46 8.16 3hdiA1 SER 368 HA -0.00 0.21 0.53 -0.75 4.49 4.47 3hdiA1 SER 368 HB2 -0.01 0.16 0.08 -0.04 3.95 4.14 3hdiA1 SER 368 HB3 -0.00 -0.09 0.06 -0.04 3.93 3.86 3hdiA1 LEU 369 H -0.01 0.20 0.15 -0.55 8.37 8.16 3hdiA1 LEU 369 HA -0.00 0.15 0.37 -0.75 4.35 4.12 3hdiA1 LEU 369 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 3hdiA1 LEU 369 HB3 -0.01 -0.14 0.22 -0.04 1.64 1.66 3hdiA1 LEU 369 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 3hdiA1 LEU 369 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.88 3hdiA1 LEU 369 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3hdiA1 ASP 370 H -0.01 0.16 0.03 -0.55 8.40 8.03 3hdiA1 ASP 370 HA -0.02 0.06 0.32 -0.75 4.63 4.24 3hdiA1 ASP 370 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.66 3hdiA1 ASP 370 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.68 3hdiA1 GLU 371 H -0.02 -0.01 -0.67 -0.55 8.60 7.36 3hdiA1 GLU 371 HA -0.04 0.05 0.39 -0.75 4.29 3.94 3hdiA1 GLU 371 HB2 0.00 0.15 0.07 -0.04 2.09 2.27 3hdiA1 GLU 371 HB3 -0.01 0.07 0.05 -0.04 1.99 2.05 3hdiA1 GLU 371 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3hdiA1 GLU 371 HG3 -0.01 -0.14 -0.02 -0.04 2.34 2.14 3hdiA1 MET 372 H -0.02 0.65 0.01 -0.55 8.47 8.57 3hdiA1 MET 372 HA -0.08 0.03 0.45 -0.75 4.52 4.16 3hdiA1 MET 372 HB2 0.02 0.03 0.10 -0.04 2.15 2.25 3hdiA1 MET 372 HB3 0.12 -0.05 0.01 -0.04 2.03 2.06 3hdiA1 MET 372 HG2 0.09 -0.06 -0.06 -0.04 2.63 2.57 3hdiA1 MET 372 HG3 0.03 0.35 -0.11 -0.04 2.56 2.79 3hdiA1 MET 372 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.05 3hdiA1 ILE 373 H -0.05 0.67 -0.09 -0.55 8.25 8.22 3hdiA1 ILE 373 HA -0.06 0.00 0.33 -0.75 4.18 3.69 3hdiA1 ILE 373 HB -0.04 0.07 0.04 -0.04 1.89 1.92 3hdiA1 ILE 373 HG12 -0.02 0.35 -0.28 -0.04 1.49 1.49 3hdiA1 ILE 373 HG13 -0.02 -0.06 -0.15 -0.04 1.21 0.93 3hdiA1 ILE 373 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3hdiA1 ILE 373 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 3hdiA1 GLU 374 H -0.09 0.65 -0.15 -0.55 8.60 8.46 3hdiA1 GLU 374 HA -0.07 -0.01 0.36 -0.75 4.29 3.81 3hdiA1 GLU 374 HB2 -0.09 0.14 0.16 -0.04 2.09 2.27 3hdiA1 GLU 374 HB3 -0.07 -0.04 -0.01 -0.04 1.99 1.83 3hdiA1 GLU 374 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3hdiA1 GLU 374 HG3 -0.05 0.31 0.09 -0.04 2.34 2.65 3hdiA1 GLN 375 H -0.24 0.43 -0.19 -0.55 8.47 7.92 3hdiA1 GLN 375 HA -0.24 -0.01 0.34 -0.75 4.36 3.69 3hdiA1 GLN 375 HB2 -1.13 0.25 0.21 -0.04 2.15 1.44 3hdiA1 GLN 375 HB3 -1.30 -0.10 0.01 -0.04 2.02 0.59 3hdiA1 GLN 375 HG2 -0.22 0.26 0.18 -0.04 2.40 2.57 3hdiA1 GLN 375 HG3 -0.24 -0.04 0.05 -0.04 2.39 2.12 3hdiA1 GLN 375 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 3hdiA1 GLN 375 HE22 -0.08 0.02 0.02 -0.04 7.69 7.61 3hdiA1 ILE 376 H -0.42 0.50 -0.12 -0.55 8.25 7.66 3hdiA1 ILE 376 HA -0.06 -0.05 0.35 -0.75 4.18 3.68 3hdiA1 ILE 376 HB -0.08 0.15 0.16 -0.04 1.89 2.08 3hdiA1 ILE 376 HG12 0.18 -0.06 0.01 -0.04 1.49 1.58 3hdiA1 ILE 376 HG13 -0.12 0.20 0.04 -0.04 1.21 1.29 3hdiA1 ILE 376 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3hdiA1 ILE 376 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 3hdiA1 ASN 377 H -0.10 0.53 -0.11 -0.55 8.53 8.31 3hdiA1 ASN 377 HA -0.03 -0.00 0.46 -0.75 4.76 4.43 3hdiA1 ASN 377 HB2 -0.06 0.11 0.16 -0.04 2.88 3.06 3hdiA1 ASN 377 HB3 -0.04 -0.06 -0.00 -0.04 2.79 2.65 3hdiA1 ASN 377 HD21 -0.03 -0.07 -0.04 -0.04 7.03 6.85 3hdiA1 ASN 377 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 3hdiA1 ALA 378 H -0.09 0.81 -0.04 -0.55 8.40 8.53 3hdiA1 ALA 378 HA -0.04 -0.05 0.33 -0.75 4.34 3.83 3hdiA1 ALA 378 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 3hdiA1 VAL 379 H -0.04 0.37 -0.61 -0.55 8.24 7.41 3hdiA1 VAL 379 HA -0.00 -0.10 0.44 -0.75 4.13 3.72 3hdiA1 VAL 379 HB 0.01 0.14 0.09 -0.04 2.12 2.32 3hdiA1 VAL 379 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 3hdiA1 VAL 379 HG23 0.04 0.07 -0.07 -0.04 0.95 0.94 3hdiA1 GLN 380 H -0.01 0.06 0.25 -0.55 8.47 8.23 3hdiA1 GLN 380 HA -0.01 0.20 0.63 -0.75 4.36 4.43 3hdiA1 GLN 380 HB2 -0.01 -0.17 0.10 -0.04 2.15 2.04 3hdiA1 GLN 380 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 3hdiA1 GLN 380 HG2 -0.01 0.13 0.17 -0.04 2.40 2.65 3hdiA1 GLN 380 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.39 3hdiA1 GLN 380 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3hdiA1 GLN 380 HE22 -0.02 0.66 -0.03 -0.04 7.69 8.27 3hdiA1 LYS 381 H -0.01 0.21 0.17 -0.55 8.42 8.24 3hdiA1 LYS 381 HA -0.01 0.11 0.32 -0.75 4.32 3.99 3hdiA1 LYS 381 HB2 -0.01 0.04 0.12 -0.04 1.87 1.99 3hdiA1 LYS 381 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 3hdiA1 LYS 381 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.32 3hdiA1 LYS 381 HG3 -0.01 0.02 -0.13 -0.04 1.46 1.31 3hdiA1 LYS 381 HD2 -0.00 -0.05 -0.49 -0.04 1.69 1.10 3hdiA1 LYS 381 HD3 -0.00 -0.04 -0.14 -0.04 1.68 1.45 3hdiA1 LYS 381 HE2 -0.01 -0.05 -0.14 -0.04 2.99 2.75 3hdiA1 LYS 381 HE3 -0.01 0.04 -0.14 -0.04 2.99 2.85 3hdiA1 GLN 382 H -0.01 0.11 -0.22 -0.55 8.47 7.80 3hdiA1 GLN 382 HA -0.01 0.16 0.69 -0.75 4.36 4.45 3hdiA1 GLN 382 HB2 -0.01 0.01 0.05 -0.04 2.15 2.17 3hdiA1 GLN 382 HB3 -0.01 0.04 -0.03 -0.04 2.02 1.98 3hdiA1 GLN 382 HG2 -0.01 -0.05 0.10 -0.04 2.40 2.40 3hdiA1 GLN 382 HG3 -0.01 0.07 0.06 -0.04 2.39 2.47 3hdiA1 GLN 382 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 3hdiA1 GLN 382 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.69 3hdiA1 ASP 383 H -0.01 0.30 -0.28 -0.55 8.40 7.87 3hdiA1 ASP 383 HA -0.01 0.10 0.43 -0.75 4.63 4.39 3hdiA1 ASP 383 HB2 -0.00 0.17 0.13 -0.04 2.71 2.97 3hdiA1 ASP 383 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.64 3hdiA1 VAL 384 H -0.01 0.26 -0.22 -0.55 8.24 7.72 3hdiA1 VAL 384 HA -0.02 0.11 0.39 -0.75 4.13 3.86 3hdiA1 VAL 384 HB -0.01 0.07 0.11 -0.04 2.12 2.24 3hdiA1 VAL 384 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.78 3hdiA1 VAL 384 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 3hdiA1 SER 385 H -0.01 0.33 -0.04 -0.55 8.46 8.19 3hdiA1 SER 385 HA -0.02 0.05 0.38 -0.75 4.49 4.14 3hdiA1 SER 385 HB2 -0.01 -0.05 0.20 -0.04 3.95 4.04 3hdiA1 SER 385 HB3 -0.01 0.18 -0.01 -0.04 3.93 4.04 3hdiA1 ARG 386 H -0.01 0.65 -0.13 -0.55 8.46 8.41 3hdiA1 ARG 386 HA -0.02 0.07 0.41 -0.75 4.34 4.05 3hdiA1 ARG 386 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.93 3hdiA1 ARG 386 HB3 -0.01 0.08 0.15 -0.04 1.80 1.98 3hdiA1 ARG 386 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.67 3hdiA1 ARG 386 HG3 -0.01 -0.05 0.00 -0.04 1.67 1.57 3hdiA1 ARG 386 HD2 -0.02 0.03 -0.60 -0.04 3.22 2.60 3hdiA1 ARG 386 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.06 3hdiA1 LEU 387 H -0.02 0.31 -0.52 -0.55 8.37 7.59 3hdiA1 LEU 387 HA -0.03 0.01 0.47 -0.75 4.35 4.06 3hdiA1 LEU 387 HB2 -0.02 0.07 0.12 -0.04 1.64 1.76 3hdiA1 LEU 387 HB3 -0.03 0.15 0.18 -0.04 1.64 1.89 3hdiA1 LEU 387 HG -0.04 -0.01 -0.23 -0.04 1.64 1.32 3hdiA1 LEU 387 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.82 3hdiA1 LEU 387 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.56 3hdiA1 ALA 388 H -0.04 0.71 0.05 -0.55 8.40 8.58 3hdiA1 ALA 388 HA -0.07 -0.06 0.36 -0.75 4.34 3.82 3hdiA1 ALA 388 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.30 3hdiA1 LYS 389 H -0.03 0.36 -0.44 -0.55 8.42 7.75 3hdiA1 LYS 389 HA -0.03 0.15 0.55 -0.75 4.32 4.24 3hdiA1 LYS 389 HB2 -0.02 0.11 0.14 -0.04 1.87 2.06 3hdiA1 LYS 389 HB3 -0.02 -0.02 0.10 -0.04 1.79 1.81 3hdiA1 LYS 389 HG2 -0.02 -0.12 -0.01 -0.04 1.46 1.27 3hdiA1 LYS 389 HG3 -0.02 0.23 0.12 -0.04 1.46 1.75 3hdiA1 LYS 389 HD2 -0.01 0.07 0.02 -0.04 1.69 1.72 3hdiA1 LYS 389 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.53 3hdiA1 LYS 389 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.85 3hdiA1 LYS 389 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 3hdiA1 ILE 390 H -0.03 0.32 -0.12 -0.55 8.25 7.87 3hdiA1 ILE 390 HA -0.02 0.04 0.46 -0.75 4.18 3.90 3hdiA1 ILE 390 HB -0.03 0.04 0.19 -0.04 1.89 2.05 3hdiA1 ILE 390 HG12 -0.02 -0.07 0.05 -0.04 1.49 1.41 3hdiA1 ILE 390 HG13 -0.02 0.44 0.21 -0.04 1.21 1.80 3hdiA1 ILE 390 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 3hdiA1 ILE 390 HD13 -0.02 -0.05 -0.01 -0.04 0.88 0.76 3hdiA1 LEU 391 H -0.04 0.61 0.05 -0.55 8.37 8.44 3hdiA1 LEU 391 HA -0.04 0.08 0.57 -0.75 4.35 4.20 3hdiA1 LEU 391 HB2 -0.07 -0.05 0.04 -0.04 1.64 1.53 3hdiA1 LEU 391 HB3 -0.05 0.14 -0.01 -0.04 1.64 1.68 3hdiA1 LEU 391 HG -0.04 0.05 0.01 -0.04 1.64 1.61 3hdiA1 LEU 391 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.72 3hdiA1 LEU 391 HD23 -0.05 0.04 -0.25 -0.04 0.89 0.59 3hdiA1 LEU 392 H -0.08 0.42 -0.05 -0.55 8.37 8.11 3hdiA1 LEU 392 HA -0.23 0.09 0.54 -0.75 4.35 4.01 3hdiA1 LEU 392 HB2 -0.12 0.32 0.20 -0.04 1.64 1.99 3hdiA1 LEU 392 HB3 -0.25 0.03 0.21 -0.04 1.64 1.59 3hdiA1 LEU 392 HG -0.19 -0.09 0.02 -0.04 1.64 1.34 3hdiA1 LEU 392 HD13 -0.16 -0.03 -0.02 -0.04 0.93 0.69 3hdiA1 LEU 392 HD23 -0.66 -0.01 -0.09 -0.04 0.89 0.10 3hdiA1 SER 393 H 0.00 0.14 -0.57 -0.55 8.46 7.49 3hdiA1 SER 393 HA 0.02 0.09 0.67 -0.75 4.49 4.51 3hdiA1 SER 393 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 3hdiA1 SER 393 HB3 -0.00 -0.13 0.02 -0.04 3.93 3.78 3hdiA1 ALA 394 H 0.04 0.12 -0.11 -0.55 8.40 7.91 3hdiA1 ALA 394 HA 0.01 -0.07 0.31 -0.75 4.34 3.84 3hdiA1 ALA 394 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 3hdiA1 SER 395 H 0.01 0.02 0.17 -0.55 8.46 8.12 3hdiA1 SER 395 HA -0.02 0.14 0.63 -0.75 4.49 4.49 3hdiA1 SER 395 HB2 0.00 -0.06 0.15 -0.04 3.95 4.01 3hdiA1 SER 395 HB3 0.02 -0.08 0.20 -0.04 3.93 4.03 3hdiA1 PRO 396 HA -0.20 0.23 0.71 -0.51 4.44 4.67 3hdiA1 PRO 396 HB2 -0.46 -0.06 0.05 -0.04 2.28 1.77 3hdiA1 PRO 396 HB3 -1.39 0.01 -0.01 -0.04 2.02 0.60 3hdiA1 PRO 396 HG2 -0.14 -0.01 0.01 -0.04 2.03 1.85 3hdiA1 PRO 396 HG3 -0.15 -0.04 0.02 -0.04 2.03 1.82 3hdiA1 PRO 396 HD2 -0.07 -0.01 0.24 -0.04 3.68 3.80 3hdiA1 PRO 396 HD3 -0.10 0.34 0.24 -0.04 3.65 4.10 3hdiA1 SER 397 H -0.05 0.33 0.32 -0.55 8.46 8.51 3hdiA1 SER 397 HA -0.16 0.14 0.54 -0.75 4.49 4.26 3hdiA1 SER 397 HB2 -0.27 0.02 -0.01 -0.04 3.95 3.64 3hdiA1 SER 397 HB3 -0.55 0.12 0.11 -0.04 3.93 3.56 3hdiA1 ILE 398 H -0.11 0.71 0.32 -0.55 8.25 8.63 3hdiA1 ILE 398 HA -0.08 0.29 1.20 -0.75 4.18 4.83 3hdiA1 ILE 398 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 3hdiA1 ILE 398 HG12 -0.08 0.00 -0.08 -0.04 1.49 1.29 3hdiA1 ILE 398 HG13 -0.09 0.09 -0.81 -0.04 1.21 0.35 3hdiA1 ILE 398 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3hdiA1 ILE 398 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.70 3hdiA1 SER 399 H -0.05 0.65 0.40 -0.55 8.46 8.91 3hdiA1 SER 399 HA -0.03 0.19 0.98 -0.75 4.49 4.88 3hdiA1 SER 399 HB2 -0.02 -0.05 -0.15 -0.04 3.95 3.68 3hdiA1 SER 399 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.88 3hdiA1 LEU 400 H -0.00 0.34 0.25 -0.55 8.37 8.42 3hdiA1 LEU 400 HA 0.02 0.33 0.85 -0.75 4.35 4.79 3hdiA1 LEU 400 HB2 -0.03 0.11 -0.20 -0.04 1.64 1.48 3hdiA1 LEU 400 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.54 3hdiA1 LEU 400 HG -0.02 -0.10 -0.39 -0.04 1.64 1.08 3hdiA1 LEU 400 HD13 -0.03 0.06 -0.06 -0.04 0.93 0.85 3hdiA1 LEU 400 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.63 3hdiA1 ILE 401 H 0.08 0.61 0.36 -0.55 8.25 8.75 3hdiA1 ILE 401 HA 0.04 0.24 1.11 -0.75 4.18 4.82 3hdiA1 ILE 401 HB 0.21 -0.11 0.17 -0.04 1.89 2.12 3hdiA1 ILE 401 HG12 0.05 0.09 -0.18 -0.04 1.49 1.40 3hdiA1 ILE 401 HG13 0.09 -0.03 -0.21 -0.04 1.21 1.02 3hdiA1 ILE 401 HG23 0.08 0.02 -0.02 -0.04 0.93 0.96 3hdiA1 ILE 401 HD13 0.05 0.01 -0.05 -0.04 0.88 0.85 3hdiA1 ASN 402 H 0.00 0.60 0.40 -0.55 8.53 8.99 3hdiA1 ASN 402 HA 0.03 0.19 0.61 -0.75 4.76 4.85 3hdiA1 ASN 402 HB2 -0.46 -0.22 0.22 -0.04 2.88 2.38 3hdiA1 ASN 402 HB3 -0.13 0.11 0.09 -0.04 2.79 2.82 3hdiA1 ASN 402 HD21 -0.08 0.19 -0.22 -0.04 7.03 6.88 3hdiA1 ASN 402 HD22 -0.10 -0.01 -0.11 -0.04 7.74 7.48 3hdiA1 ALA 403 H -0.66 0.10 0.22 -0.55 8.40 7.50 3hdiA1 ALA 403 HA -0.01 0.36 0.64 -0.75 4.34 4.57 3hdiA1 ALA 403 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 3hdiA1 ASN 404 H -0.17 0.06 0.10 -0.55 8.53 7.98 3hdiA1 ASN 404 HA -0.04 0.16 0.52 -0.75 4.76 4.65 3hdiA1 ASN 404 HB2 -0.05 0.06 0.06 -0.04 2.88 2.92 3hdiA1 ASN 404 HB3 -0.05 0.02 0.10 -0.04 2.79 2.81 3hdiA1 ASN 404 HD21 -0.08 0.05 -0.03 -0.04 7.03 6.92 3hdiA1 ASN 404 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.67 3hdiA1 GLY 405 H -0.09 -0.05 -0.53 -0.55 8.43 7.21 3hdiA1 GLY 405 HA2 -0.04 0.03 -0.03 -0.51 4.01 3.46 3hdiA1 GLY 405 HA3 -0.03 0.10 0.23 -0.51 4.01 3.79 3hdiA1 GLU 406 H -0.06 -0.02 -0.44 -0.55 8.60 7.53 3hdiA1 GLU 406 HA -0.03 0.20 0.87 -0.75 4.29 4.57 3hdiA1 GLU 406 HB2 -0.03 0.11 -0.02 -0.04 2.09 2.11 3hdiA1 GLU 406 HB3 -0.03 0.05 -0.09 -0.04 1.99 1.88 3hdiA1 GLU 406 HG2 -0.05 -0.13 -0.20 -0.04 2.34 1.92 3hdiA1 GLU 406 HG3 -0.05 -0.00 -0.14 -0.04 2.34 2.11 3hdiA1 LEU 407 H -0.03 0.12 0.06 -0.55 8.37 7.97 3hdiA1 LEU 407 HA -0.04 0.05 0.31 -0.75 4.35 3.91 3hdiA1 LEU 407 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 3hdiA1 LEU 407 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 3hdiA1 LEU 407 HG -0.03 0.01 -0.10 -0.04 1.64 1.47 3hdiA1 LEU 407 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.87 3hdiA1 LEU 407 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 3hdiA1 PRO 408 HA -0.05 0.12 0.40 -0.51 4.44 4.40 3hdiA1 PRO 408 HB2 -0.10 -0.21 0.12 -0.04 2.28 2.05 3hdiA1 PRO 408 HB3 -0.08 0.01 0.04 -0.04 2.02 1.96 3hdiA1 PRO 408 HG2 -0.07 -0.01 -0.11 -0.04 2.03 1.80 3hdiA1 PRO 408 HG3 -0.08 0.08 -0.05 -0.04 2.03 1.93 3hdiA1 PRO 408 HD2 -0.05 0.13 0.07 -0.04 3.68 3.79 3hdiA1 PRO 408 HD3 -0.06 0.14 0.09 -0.04 3.65 3.78 3hdiA1 LYS 409 H -0.09 0.13 -0.02 -0.55 8.42 7.88 3hdiA1 LYS 409 HA -0.00 0.23 0.81 -0.75 4.32 4.60 3hdiA1 LYS 409 HB2 -0.03 -0.01 0.18 -0.04 1.87 1.97 3hdiA1 LYS 409 HB3 0.05 -0.00 0.17 -0.04 1.79 1.96 3hdiA1 LYS 409 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 3hdiA1 LYS 409 HG3 0.00 0.10 -0.09 -0.04 1.46 1.43 3hdiA1 LYS 409 HD2 -0.04 -0.43 -0.83 -0.04 1.69 0.34 3hdiA1 LYS 409 HD3 -0.04 -0.03 -0.07 -0.04 1.68 1.50 3hdiA1 LYS 409 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 3hdiA1 LYS 409 HE3 -0.01 0.11 -0.13 -0.04 2.99 2.91 3hdiA1 ALA 410 H -0.02 0.25 -0.40 -0.55 8.40 7.69 3hdiA1 ALA 410 HA 0.04 0.23 0.78 -0.75 4.34 4.64 3hdiA1 ALA 410 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 3hdiA1 LEU 411 H 0.06 -0.09 -0.18 -0.55 8.37 7.61 3hdiA1 LEU 411 HA 0.02 0.25 0.73 -0.75 4.35 4.60 3hdiA1 LEU 411 HB2 0.02 -0.07 -0.06 -0.04 1.64 1.49 3hdiA1 LEU 411 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 3hdiA1 LEU 411 HG 0.00 -0.09 -0.45 -0.04 1.64 1.06 3hdiA1 LEU 411 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3hdiA1 LEU 411 HD23 -0.00 0.04 0.02 -0.04 0.89 0.91 3hdiA1 ILE 412 H 0.09 -0.08 0.10 -0.55 8.25 7.81 3hdiA1 ILE 412 HA 0.07 0.26 0.89 -0.75 4.18 4.64 3hdiA1 ILE 412 HB 0.05 0.01 -0.04 -0.04 1.89 1.86 3hdiA1 ILE 412 HG12 0.04 -0.09 -0.03 -0.04 1.49 1.37 3hdiA1 ILE 412 HG13 0.04 0.08 0.07 -0.04 1.21 1.36 3hdiA1 ILE 412 HG23 0.08 -0.05 -0.09 -0.04 0.93 0.84 3hdiA1 ILE 412 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 3hdiA1 HIS 413 H 0.11 0.15 0.04 -0.55 8.41 8.17 3hdiA1 HIS 413 HA -0.02 0.24 0.80 -0.75 4.63 4.89 3hdiA1 HIS 413 HB2 0.00 0.05 -0.04 -0.04 3.26 3.24 3hdiA1 HIS 413 HB3 -0.02 -0.03 0.16 -0.04 3.20 3.27 3hdiA1 HIS 413 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.91 3hdiA1 HIS 413 HE1 -0.01 0.00 -0.10 -0.04 7.75 7.60 3hdiA1 LEU 414 H -0.10 0.21 -0.22 -0.55 8.37 7.72 3hdiA1 LEU 414 HA -0.21 0.20 0.94 -0.75 4.35 4.53 3hdiA1 LEU 414 HB2 -0.05 -0.02 0.03 -0.04 1.64 1.56 3hdiA1 LEU 414 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 3hdiA1 LEU 414 HG -0.03 -0.06 -0.17 -0.04 1.64 1.35 3hdiA1 LEU 414 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 3hdiA1 LEU 414 HD23 -0.06 0.03 0.01 -0.04 0.89 0.83 3hdiA1 GLU 415 H -0.22 0.20 0.04 -0.55 8.60 8.08 3hdiA1 GLU 415 HA -0.25 0.13 0.31 -0.75 4.29 3.73 3hdiA1 GLU 415 HB2 -0.66 0.15 -0.25 -0.04 2.09 1.29 3hdiA1 GLU 415 HB3 -0.30 0.01 -0.09 -0.04 1.99 1.57 3hdiA1 GLU 415 HG2 -0.12 -0.02 0.02 -0.04 2.34 2.18 3hdiA1 GLU 415 HG3 -0.15 0.00 0.05 -0.04 2.34 2.20