============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 12 0.900 23.437 24.923 -76.326 -99.200 -91.000 TRP 16 1.040 28.128 18.132 -66.653 -99.200 -91.000 TRP6 16 1.020 27.778 20.400 -67.212 -99.200 -91.000 PHE 17 1.000 25.866 11.204 -62.085 -99.200 -91.000 TYR 32 0.840 23.358 20.402 -47.355 -99.200 -91.000 HIS 33 0.900 22.100 14.268 -45.088 -99.200 -91.000 HIS 39 0.900 30.807 14.254 -41.751 -99.200 -91.000 TRP 40 1.040 28.951 16.307 -38.054 -99.200 -91.000 TRP6 40 1.020 26.667 16.831 -37.699 -99.200 -91.000 HIS 44 0.900 22.772 5.486 -32.084 -99.200 -91.000 TYR 52 0.840 12.649 -1.191 -39.508 -99.200 -91.000 TYR 55 0.840 18.558 -0.766 -42.950 -99.200 -91.000 PHE 62 1.000 18.326 6.139 -43.749 -99.200 -91.000 PHE 83 1.000 28.189 27.043 -60.493 -99.200 -91.000 PHE 94 1.000 14.411 10.805 -67.588 -99.200 -91.000 HIS 99 0.900 8.953 17.388 -67.818 -99.200 -91.000 PHE 103 1.000 8.226 23.057 -69.604 -99.200 -91.000 HIS 116 0.900 9.607 28.714 -59.220 -99.200 -91.000 TYR 125 0.840 3.237 14.078 -65.186 -99.200 -91.000 TYR 126 0.840 7.697 14.261 -63.160 -99.200 -91.000 TRP 145 1.040 16.399 33.693 -59.063 -99.200 -91.000 TRP6 145 1.020 15.871 35.991 -59.259 -99.200 -91.000 PHE 148 1.000 18.119 39.019 -64.381 -99.200 -91.000 TYR 157 0.840 24.361 41.836 -51.411 -99.200 -91.000 PHE 170 1.000 26.227 32.166 -41.683 -99.200 -91.000 TYR 171 0.840 21.433 27.387 -36.593 -99.200 -91.000 PHE 185 1.000 29.918 28.893 -36.599 -99.200 -91.000 HIS 193 0.900 23.918 11.296 -31.487 -99.200 -91.000 TRP 194 1.040 20.378 7.836 -27.481 -99.200 -91.000 TRP6 194 1.020 21.227 5.675 -27.945 -99.200 -91.000 HIS 197 0.900 14.185 3.375 -31.767 -99.200 -91.000 PHE 221 1.000 27.187 28.279 -28.682 -99.200 -91.000 TRP 222 1.040 20.710 31.904 -29.031 -99.200 -91.000 TRP6 222 1.020 20.232 32.825 -31.155 -99.200 -91.000 TRP 228 1.040 17.322 14.203 -41.146 -99.200 -91.000 TRP6 228 1.020 16.993 12.216 -42.388 -99.200 -91.000 TYR 235 0.840 11.632 9.997 -27.829 -99.200 -91.000 HIS 241 0.900 6.843 19.856 -21.259 -99.200 -91.000 PHE 246 1.000 19.427 20.453 -18.726 -99.200 -91.000 TRP 250 1.040 15.509 25.187 -33.437 -99.200 -91.000 TRP6 250 1.020 16.863 27.039 -34.033 -99.200 -91.000 TYR 260 0.840 1.479 19.752 -43.723 -99.200 -91.000 TYR 263 0.840 6.126 19.136 -37.582 -99.200 -91.000 HIS 281 0.900 13.981 16.372 -45.069 -99.200 -91.000 HIS 282 0.900 7.083 20.399 -44.411 -99.200 -91.000 PHE 288 1.000 8.140 25.481 -46.969 -99.200 -91.000 TRP 305 1.040 17.470 19.930 -50.606 -99.200 -91.000 TRP6 305 1.020 17.825 19.073 -48.428 -99.200 -91.000 HIS 329 0.900 19.140 21.703 -44.486 -99.200 -91.000 TYR 334 0.840 23.660 27.711 -54.657 -99.200 -91.000 HIS 336 0.900 25.929 32.086 -47.006 -99.200 -91.000 HIS 337 0.900 24.628 36.408 -53.129 -99.200 -91.000 PHE 342 1.000 14.398 36.261 -47.647 -99.200 -91.000 PHE 347 1.000 18.340 32.527 -35.792 -99.200 -91.000 PHE 350 1.000 29.659 26.389 -41.848 -99.200 -91.000 PHE 364 1.000 25.654 23.546 -50.911 -99.200 -91.000 HIS 380 0.900 30.832 43.528 -44.198 -99.200 -91.000 PHE 389 1.000 22.351 32.331 -56.120 -99.200 -91.000 HIS 398 0.900 37.749 12.963 -61.452 -99.200 -91.000 TYR 403 0.840 19.821 10.833 -68.292 -99.200 -91.000 HIS 405 0.900 19.062 19.270 -73.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d47H1 MET 1 HA 0.00 -0.08 0.17 -0.75 4.52 3.87 3d47H1 MET 1 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.05 3d47H1 MET 1 HB3 0.01 0.05 0.02 -0.04 2.03 2.06 3d47H1 MET 1 HG2 0.01 -0.02 0.04 -0.04 2.63 2.62 3d47H1 MET 1 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 3d47H1 MET 1 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 3d47H1 GLU 2 H 0.00 0.06 0.09 -0.55 8.60 8.20 3d47H1 GLU 2 HA 0.00 0.09 0.65 -0.75 4.29 4.28 3d47H1 GLU 2 HB2 0.00 0.10 0.02 -0.04 2.09 2.18 3d47H1 GLU 2 HB3 0.00 -0.03 0.08 -0.04 1.99 2.01 3d47H1 GLU 2 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 3d47H1 GLU 2 HG3 0.00 -0.08 0.13 -0.04 2.34 2.35 3d47H1 ASN 3 H 0.00 0.04 0.15 -0.55 8.53 8.18 3d47H1 ASN 3 HA 0.01 0.03 0.35 -0.75 4.76 4.39 3d47H1 ASN 3 HB2 0.01 -0.02 0.05 -0.04 2.88 2.87 3d47H1 ASN 3 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 3d47H1 ASN 3 HD21 0.00 0.00 0.05 -0.04 7.03 7.04 3d47H1 ASN 3 HD22 0.00 -0.01 0.06 -0.04 7.74 7.75 3d47H1 ILE 4 H 0.01 0.05 0.14 -0.55 8.25 7.89 3d47H1 ILE 4 HA 0.01 0.16 0.64 -0.75 4.18 4.24 3d47H1 ILE 4 HB 0.02 -0.00 0.10 -0.04 1.89 1.97 3d47H1 ILE 4 HG12 0.01 -0.09 0.06 -0.04 1.49 1.43 3d47H1 ILE 4 HG13 0.02 0.11 -0.37 -0.04 1.21 0.93 3d47H1 ILE 4 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 3d47H1 ILE 4 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3d47H1 MET 5 H 0.02 0.10 0.13 -0.55 8.47 8.17 3d47H1 MET 5 HA 0.01 0.01 0.41 -0.75 4.52 4.20 3d47H1 MET 5 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 3d47H1 MET 5 HB3 0.02 -0.07 0.12 -0.04 2.03 2.06 3d47H1 MET 5 HG2 0.02 0.26 -0.21 -0.04 2.63 2.65 3d47H1 MET 5 HG3 0.00 -0.02 0.07 -0.04 2.56 2.57 3d47H1 MET 5 HE3 -0.03 0.04 0.09 -0.04 2.10 2.16 3d47H1 THR 6 H 0.01 0.07 0.20 -0.55 8.28 8.01 3d47H1 THR 6 HA 0.02 0.07 0.53 -0.75 4.39 4.25 3d47H1 THR 6 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 3d47H1 THR 6 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 3d47H1 LEU 7 H 0.02 0.16 0.18 -0.55 8.37 8.19 3d47H1 LEU 7 HA 0.04 0.27 0.95 -0.75 4.35 4.86 3d47H1 LEU 7 HB2 0.04 -0.07 0.09 -0.04 1.64 1.66 3d47H1 LEU 7 HB3 0.06 -0.04 0.04 -0.04 1.64 1.66 3d47H1 LEU 7 HG 0.07 0.15 -0.37 -0.04 1.64 1.45 3d47H1 LEU 7 HD13 0.15 -0.04 -0.05 -0.04 0.93 0.95 3d47H1 LEU 7 HD23 0.11 0.04 -0.05 -0.04 0.89 0.95 3d47H1 PRO 8 HA 0.01 0.13 0.59 -0.51 4.44 4.67 3d47H1 PRO 8 HB2 0.02 -0.14 0.14 -0.04 2.28 2.27 3d47H1 PRO 8 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 3d47H1 PRO 8 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.01 3d47H1 PRO 8 HG3 0.04 0.06 0.06 -0.04 2.03 2.14 3d47H1 PRO 8 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 3d47H1 PRO 8 HD3 0.03 0.25 0.14 -0.04 3.65 4.03 3d47H1 LYS 9 H 0.00 0.11 0.21 -0.55 8.42 8.18 3d47H1 LYS 9 HA -0.01 0.11 0.73 -0.75 4.32 4.40 3d47H1 LYS 9 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.81 3d47H1 LYS 9 HB3 -0.02 0.15 -0.08 -0.04 1.79 1.80 3d47H1 LYS 9 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 3d47H1 LYS 9 HG3 -0.02 0.08 -0.23 -0.04 1.46 1.26 3d47H1 LYS 9 HD2 -0.01 -0.04 -0.36 -0.04 1.69 1.25 3d47H1 LYS 9 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3d47H1 LYS 9 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 3d47H1 LYS 9 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 3d47H1 ILE 10 H -0.02 0.89 0.17 -0.55 8.25 8.74 3d47H1 ILE 10 HA 0.01 -0.00 0.44 -0.75 4.18 3.87 3d47H1 ILE 10 HB -0.01 -0.03 0.14 -0.04 1.89 1.96 3d47H1 ILE 10 HG12 -0.02 0.20 -0.24 -0.04 1.49 1.38 3d47H1 ILE 10 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.07 3d47H1 ILE 10 HG23 0.02 -0.03 -0.29 -0.04 0.93 0.60 3d47H1 ILE 10 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.61 3d47H1 LYS 11 H -0.01 0.66 0.42 -0.55 8.42 8.93 3d47H1 LYS 11 HA -0.16 0.15 0.90 -0.75 4.32 4.44 3d47H1 LYS 11 HB2 -0.08 -0.09 -0.20 -0.04 1.87 1.45 3d47H1 LYS 11 HB3 -0.09 0.13 -0.05 -0.04 1.79 1.74 3d47H1 LYS 11 HG2 -0.97 -0.01 -0.15 -0.04 1.46 0.29 3d47H1 LYS 11 HG3 -0.24 -0.02 0.02 -0.04 1.46 1.18 3d47H1 LYS 11 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 3d47H1 LYS 11 HD3 0.07 0.02 -0.07 -0.04 1.68 1.66 3d47H1 LYS 11 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 3d47H1 LYS 11 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 3d47H1 HIS 12 H 0.05 0.44 0.34 -0.55 8.41 8.69 3d47H1 HIS 12 HA 0.05 0.21 0.89 -0.75 4.63 5.03 3d47H1 HIS 12 HB2 0.04 -0.05 -0.00 -0.04 3.26 3.21 3d47H1 HIS 12 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 3d47H1 HIS 12 HD2 0.02 -0.00 -0.12 -0.04 6.97 6.83 3d47H1 HIS 12 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 3d47H1 VAL 13 H 0.22 0.34 0.18 -0.55 8.24 8.43 3d47H1 VAL 13 HA 0.10 0.26 0.96 -0.75 4.13 4.70 3d47H1 VAL 13 HB 0.06 -0.02 -0.11 -0.04 2.12 2.01 3d47H1 VAL 13 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 3d47H1 VAL 13 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 3d47H1 ARG 14 H 0.00 0.66 0.34 -0.55 8.46 8.91 3d47H1 ARG 14 HA -0.18 0.19 0.92 -0.75 4.34 4.52 3d47H1 ARG 14 HB2 -0.59 -0.04 0.02 -0.04 1.90 1.25 3d47H1 ARG 14 HB3 -0.93 0.05 0.04 -0.04 1.80 0.93 3d47H1 ARG 14 HG2 -0.14 0.10 -0.14 -0.04 1.67 1.44 3d47H1 ARG 14 HG3 -0.02 -0.07 -0.35 -0.04 1.67 1.18 3d47H1 ARG 14 HD2 0.18 -0.02 -0.09 -0.04 3.22 3.25 3d47H1 ARG 14 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 3d47H1 ALA 15 H -0.42 0.28 0.21 -0.55 8.40 7.92 3d47H1 ALA 15 HA -0.08 0.37 1.25 -0.75 4.34 5.11 3d47H1 ALA 15 HB3 0.01 -0.02 0.03 -0.04 1.41 1.38 3d47H1 TRP 16 H 0.30 0.72 0.46 -0.55 7.97 8.90 3d47H1 TRP 16 HA 0.10 0.39 1.04 -0.75 4.62 5.40 3d47H1 TRP 16 HB2 0.04 -0.08 -0.02 -0.04 3.23 3.13 3d47H1 TRP 16 HB3 -0.02 -0.08 0.03 -0.04 3.23 3.12 3d47H1 TRP 16 HD1 -0.04 -0.04 -0.67 -0.04 7.22 6.44 3d47H1 TRP 16 HE1 -0.01 0.03 -0.13 -0.04 10.20 10.04 3d47H1 TRP 16 HE3 0.05 -0.02 -0.24 -0.04 7.59 7.34 3d47H1 TRP 16 HZ2 -0.01 0.03 -0.09 -0.04 7.44 7.33 3d47H1 TRP 16 HZ3 0.05 -0.04 -0.14 -0.04 7.13 6.96 3d47H1 TRP 16 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 3d47H1 PHE 17 H 0.12 0.40 0.40 -0.55 8.34 8.70 3d47H1 PHE 17 HA 0.14 0.22 0.84 -0.75 4.62 5.06 3d47H1 PHE 17 HB2 0.09 0.02 0.13 -0.04 3.15 3.35 3d47H1 PHE 17 HB3 0.12 0.00 -0.41 -0.04 3.06 2.73 3d47H1 PHE 17 HD2 0.07 0.08 -0.22 -0.04 7.28 7.17 3d47H1 PHE 17 HE2 0.02 0.03 -0.15 -0.04 7.38 7.23 3d47H1 PHE 17 HZ 0.02 0.10 -0.08 -0.04 7.32 7.32 3d47H1 ILE 18 H 0.25 0.37 0.37 -0.55 8.25 8.70 3d47H1 ILE 18 HA -0.02 0.23 0.83 -0.75 4.18 4.45 3d47H1 ILE 18 HB 0.04 0.02 0.05 -0.04 1.89 1.96 3d47H1 ILE 18 HG12 0.08 -0.05 -0.01 -0.04 1.49 1.47 3d47H1 ILE 18 HG13 0.09 -0.08 -0.06 -0.04 1.21 1.12 3d47H1 ILE 18 HG23 -0.03 0.04 -0.34 -0.04 0.93 0.56 3d47H1 ILE 18 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 3d47H1 GLY 19 H 0.11 0.10 0.20 -0.55 8.43 8.29 3d47H1 GLY 19 HA2 0.10 0.47 0.36 -0.51 4.01 4.44 3d47H1 GLY 19 HA3 0.11 -0.04 0.57 -0.51 4.01 4.14 3d47H1 GLY 20 H 0.08 0.06 0.08 -0.55 8.43 8.10 3d47H1 GLY 20 HA2 0.04 0.10 -0.05 -0.51 4.01 3.58 3d47H1 GLY 20 HA3 0.06 0.19 0.29 -0.51 4.01 4.04 3d47H1 ALA 21 H 0.00 0.62 0.25 -0.55 8.40 8.73 3d47H1 ALA 21 HA 0.02 0.10 0.42 -0.75 4.34 4.13 3d47H1 ALA 21 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 3d47H1 THR 22 H 0.05 0.05 -0.37 -0.55 8.28 7.46 3d47H1 THR 22 HA 0.06 0.28 0.99 -0.75 4.39 4.96 3d47H1 THR 22 HB 0.11 0.03 0.15 -0.04 4.32 4.57 3d47H1 THR 22 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 3d47H1 ALA 23 H 0.14 0.29 -0.46 -0.55 8.40 7.81 3d47H1 ALA 23 HA 0.11 0.20 0.69 -0.75 4.34 4.58 3d47H1 ALA 23 HB3 0.23 0.03 0.02 -0.04 1.41 1.65 3d47H1 GLU 24 H 0.07 0.05 0.15 -0.55 8.60 8.33 3d47H1 GLU 24 HA 0.04 0.16 0.68 -0.75 4.29 4.42 3d47H1 GLU 24 HB2 0.04 0.03 0.07 -0.04 2.09 2.20 3d47H1 GLU 24 HB3 0.06 -0.09 0.14 -0.04 1.99 2.06 3d47H1 GLU 24 HG2 0.04 0.21 -0.32 -0.04 2.34 2.24 3d47H1 GLU 24 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 3d47H1 LYS 25 H 0.04 0.17 0.16 -0.55 8.42 8.23 3d47H1 LYS 25 HA 0.04 -0.04 0.44 -0.75 4.32 4.00 3d47H1 LYS 25 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 3d47H1 LYS 25 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 3d47H1 LYS 25 HG2 0.02 0.11 -0.29 -0.04 1.46 1.26 3d47H1 LYS 25 HG3 0.01 -0.06 0.02 -0.04 1.46 1.38 3d47H1 LYS 25 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 3d47H1 LYS 25 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3d47H1 LYS 25 HE2 0.00 0.09 -0.02 -0.04 2.99 3.02 3d47H1 LYS 25 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3d47H1 GLY 26 H 0.03 0.04 0.11 -0.55 8.43 8.06 3d47H1 GLY 26 HA2 0.03 0.08 -0.20 -0.51 4.01 3.41 3d47H1 GLY 26 HA3 0.04 0.09 0.32 -0.51 4.01 3.94 3d47H1 ALA 27 H 0.05 0.01 0.01 -0.55 8.40 7.92 3d47H1 ALA 27 HA 0.05 0.10 0.36 -0.75 4.34 4.10 3d47H1 ALA 27 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 3d47H1 GLY 28 H 0.05 0.32 -0.20 -0.55 8.43 8.05 3d47H1 GLY 28 HA2 0.06 0.08 0.18 -0.51 4.01 3.81 3d47H1 GLY 28 HA3 0.07 0.13 0.39 -0.51 4.01 4.09 3d47H1 GLY 29 H 0.10 0.74 0.09 -0.55 8.43 8.81 3d47H1 GLY 29 HA2 0.11 0.15 0.07 -0.51 4.01 3.83 3d47H1 GLY 29 HA3 0.06 -0.07 0.37 -0.51 4.01 3.86 3d47H1 GLY 30 H -0.01 0.10 0.13 -0.55 8.43 8.10 3d47H1 GLY 30 HA2 -0.48 0.05 0.31 -0.51 4.01 3.38 3d47H1 GLY 30 HA3 -0.14 0.04 0.23 -0.51 4.01 3.63 3d47H1 ASP 31 H 0.04 0.24 -0.30 -0.55 8.40 7.83 3d47H1 ASP 31 HA 0.14 0.07 0.63 -0.75 4.63 4.71 3d47H1 ASP 31 HB2 0.10 0.19 -0.15 -0.04 2.71 2.81 3d47H1 ASP 31 HB3 0.09 0.05 0.07 -0.04 2.70 2.87 3d47H1 TYR 32 H -0.04 0.22 0.06 -0.55 8.29 7.98 3d47H1 TYR 32 HA 0.02 0.20 0.20 -0.75 4.56 4.22 3d47H1 TYR 32 HB2 -0.35 -0.05 -0.03 -0.04 3.06 2.59 3d47H1 TYR 32 HB3 -0.16 0.08 0.00 -0.04 2.98 2.86 3d47H1 TYR 32 HD2 0.20 0.07 0.05 -0.04 7.15 7.43 3d47H1 TYR 32 HE2 -0.32 -0.06 0.02 -0.04 6.85 6.45 3d47H1 HIS 33 H 0.11 0.00 -0.43 -0.55 8.41 7.55 3d47H1 HIS 33 HA -0.13 0.23 0.63 -0.75 4.63 4.61 3d47H1 HIS 33 HB2 0.02 0.10 -0.07 -0.04 3.26 3.27 3d47H1 HIS 33 HB3 -0.14 -0.05 0.02 -0.04 3.20 2.99 3d47H1 HIS 33 HD2 -0.28 0.11 -0.06 -0.04 6.97 6.70 3d47H1 HIS 33 HE1 0.61 -0.02 -0.03 -0.04 7.75 8.26 3d47H1 ASP 34 H 0.05 0.62 -0.39 -0.55 8.40 8.13 3d47H1 ASP 34 HA 0.02 0.10 0.73 -0.75 4.63 4.72 3d47H1 ASP 34 HB2 0.07 -0.09 0.15 -0.04 2.71 2.79 3d47H1 ASP 34 HB3 0.05 0.15 0.28 -0.04 2.70 3.14 3d47H1 GLN 35 H -0.06 0.37 -0.27 -0.55 8.47 7.97 3d47H1 GLN 35 HA 0.02 0.21 0.81 -0.75 4.36 4.65 3d47H1 GLN 35 HB2 -0.24 0.01 -0.04 -0.04 2.15 1.84 3d47H1 GLN 35 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 3d47H1 GLN 35 HG2 -0.26 -0.03 -0.25 -0.04 2.40 1.82 3d47H1 GLN 35 HG3 -0.96 -0.02 -0.04 -0.04 2.39 1.33 3d47H1 GLN 35 HE21 0.06 -0.03 -0.09 -0.04 6.97 6.87 3d47H1 GLN 35 HE22 -0.03 0.34 -0.13 -0.04 7.69 7.82 3d47H1 GLY 36 H 0.10 0.14 0.11 -0.55 8.43 8.23 3d47H1 GLY 36 HA2 0.03 0.11 0.64 -0.51 4.01 4.28 3d47H1 GLY 36 HA3 0.05 0.05 0.37 -0.51 4.01 3.97 3d47H1 GLY 37 H 0.03 0.08 0.10 -0.55 8.43 8.10 3d47H1 GLY 37 HA2 0.02 0.08 0.46 -0.51 4.01 4.06 3d47H1 GLY 37 HA3 0.02 0.03 0.33 -0.51 4.01 3.89 3d47H1 ASN 38 H 0.03 0.11 0.11 -0.55 8.53 8.23 3d47H1 ASN 38 HA 0.04 0.03 0.29 -0.75 4.76 4.37 3d47H1 ASN 38 HB2 0.03 0.10 -0.12 -0.04 2.88 2.86 3d47H1 ASN 38 HB3 0.03 0.02 0.14 -0.04 2.79 2.94 3d47H1 ASN 38 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3d47H1 ASN 38 HD22 0.02 0.03 -0.15 -0.04 7.74 7.60 3d47H1 HIS 39 H 0.09 0.09 -0.18 -0.55 8.41 7.87 3d47H1 HIS 39 HA 0.06 0.26 0.98 -0.75 4.63 5.17 3d47H1 HIS 39 HB2 -0.03 0.22 -0.18 -0.04 3.26 3.23 3d47H1 HIS 39 HB3 -0.13 -0.12 -0.01 -0.04 3.20 2.89 3d47H1 HIS 39 HD2 0.01 -0.05 0.00 -0.04 6.97 6.89 3d47H1 HIS 39 HE1 0.17 0.19 -0.15 -0.04 7.75 7.91 3d47H1 TRP 40 H 0.26 0.65 0.29 -0.55 7.97 8.63 3d47H1 TRP 40 HA 0.09 0.08 0.40 -0.75 4.62 4.43 3d47H1 TRP 40 HB2 0.08 -0.00 0.13 -0.04 3.23 3.39 3d47H1 TRP 40 HB3 0.03 0.15 0.21 -0.04 3.23 3.58 3d47H1 TRP 40 HD1 -0.06 0.17 -0.01 -0.04 7.22 7.28 3d47H1 TRP 40 HE1 0.20 0.47 0.03 -0.04 10.20 10.86 3d47H1 TRP 40 HE3 0.08 0.07 -0.17 -0.04 7.59 7.52 3d47H1 TRP 40 HZ2 -0.00 0.09 -0.03 -0.04 7.44 7.45 3d47H1 TRP 40 HZ3 0.03 0.04 -0.10 -0.04 7.13 7.06 3d47H1 TRP 40 HH2 0.03 -0.04 -0.17 -0.04 7.19 6.96 3d47H1 ILE 41 H -0.64 0.11 -0.32 -0.55 8.25 6.85 3d47H1 ILE 41 HA -1.56 0.11 0.35 -0.75 4.18 2.33 3d47H1 ILE 41 HB -1.38 0.06 0.04 -0.04 1.89 0.58 3d47H1 ILE 41 HG12 -0.45 -0.05 0.04 -0.04 1.49 0.98 3d47H1 ILE 41 HG13 -1.30 0.00 0.01 -0.04 1.21 -0.13 3d47H1 ILE 41 HG23 -0.65 0.00 -0.18 -0.04 0.93 0.06 3d47H1 ILE 41 HD13 -0.29 0.04 -0.10 -0.04 0.88 0.49 3d47H1 ASP 42 H -0.19 0.57 -0.49 -0.55 8.40 7.74 3d47H1 ASP 42 HA -0.23 0.11 0.93 -0.75 4.63 4.68 3d47H1 ASP 42 HB2 -0.19 0.02 -0.06 -0.04 2.71 2.45 3d47H1 ASP 42 HB3 -0.08 0.05 0.08 -0.04 2.70 2.71 3d47H1 ASP 43 H -0.03 0.45 -0.17 -0.55 8.40 8.10 3d47H1 ASP 43 HA 0.04 0.10 0.83 -0.75 4.63 4.85 3d47H1 ASP 43 HB2 0.10 -0.06 0.02 -0.04 2.71 2.73 3d47H1 ASP 43 HB3 0.19 0.12 0.26 -0.04 2.70 3.23 3d47H1 HIS 44 H 0.05 0.62 0.34 -0.55 8.41 8.88 3d47H1 HIS 44 HA -0.05 0.19 0.43 -0.75 4.63 4.44 3d47H1 HIS 44 HB2 -0.07 -0.11 -0.01 -0.04 3.26 3.02 3d47H1 HIS 44 HB3 -0.08 0.08 0.05 -0.04 3.20 3.21 3d47H1 HIS 44 HD2 -0.06 -0.10 -0.03 -0.04 6.97 6.73 3d47H1 HIS 44 HE1 -1.26 -0.08 0.04 -0.04 7.75 6.40 3d47H1 ILE 45 H -0.08 -0.02 -0.33 -0.55 8.25 7.27 3d47H1 ILE 45 HA -0.14 0.24 0.58 -0.75 4.18 4.11 3d47H1 ILE 45 HB -0.21 -0.13 -0.06 -0.04 1.89 1.44 3d47H1 ILE 45 HG12 -0.09 -0.14 -0.44 -0.04 1.49 0.77 3d47H1 ILE 45 HG13 -0.26 0.08 -0.16 -0.04 1.21 0.84 3d47H1 ILE 45 HG23 -0.14 0.05 -0.13 -0.04 0.93 0.66 3d47H1 ILE 45 HD13 -0.02 0.05 -0.11 -0.04 0.88 0.76 3d47H1 ALA 46 H -0.08 0.54 0.13 -0.55 8.40 8.44 3d47H1 ALA 46 HA -0.01 0.00 0.26 -0.75 4.34 3.84 3d47H1 ALA 46 HB3 0.06 -0.05 -0.35 -0.04 1.41 1.04 3d47H1 THR 47 H 0.08 0.11 0.22 -0.55 8.28 8.14 3d47H1 THR 47 HA 0.34 0.39 0.62 -0.75 4.39 4.99 3d47H1 THR 47 HB 0.48 0.04 0.14 -0.04 4.32 4.94 3d47H1 THR 47 HG23 0.11 0.11 -0.35 -0.04 1.22 1.04 3d47H1 PRO 48 HA -0.05 0.14 0.52 -0.51 4.44 4.54 3d47H1 PRO 48 HB2 -0.12 -0.02 0.08 -0.04 2.28 2.18 3d47H1 PRO 48 HB3 -0.09 0.16 0.17 -0.04 2.02 2.21 3d47H1 PRO 48 HG2 -0.15 -0.03 0.06 -0.04 2.03 1.86 3d47H1 PRO 48 HG3 -0.18 0.03 0.08 -0.04 2.03 1.91 3d47H1 PRO 48 HD2 0.28 0.08 0.21 -0.04 3.68 4.21 3d47H1 PRO 48 HD3 0.04 0.32 -0.08 -0.04 3.65 3.88 3d47H1 MET 49 H -0.08 0.04 -0.55 -0.55 8.47 7.33 3d47H1 MET 49 HA -0.02 0.20 0.86 -0.75 4.52 4.80 3d47H1 MET 49 HB2 -0.48 0.03 -0.00 -0.04 2.15 1.66 3d47H1 MET 49 HB3 -0.08 0.01 0.03 -0.04 2.03 1.95 3d47H1 MET 49 HG2 -0.45 -0.04 -0.16 -0.04 2.63 1.93 3d47H1 MET 49 HG3 -0.98 0.03 -0.02 -0.04 2.56 1.55 3d47H1 MET 49 HE3 -0.44 -0.00 0.01 -0.04 2.10 1.62 3d47H1 SER 50 H 0.01 0.23 -0.12 -0.55 8.46 8.03 3d47H1 SER 50 HA 0.06 0.20 0.13 -0.75 4.49 4.12 3d47H1 SER 50 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 3d47H1 SER 50 HB3 0.00 0.17 0.12 -0.04 3.93 4.19 3d47H1 LYS 51 H -0.27 0.13 -0.75 -0.55 8.42 6.97 3d47H1 LYS 51 HA -1.31 0.05 0.41 -0.75 4.32 2.71 3d47H1 LYS 51 HB2 -0.58 -0.03 0.07 -0.04 1.87 1.29 3d47H1 LYS 51 HB3 -0.58 -0.03 0.01 -0.04 1.79 1.16 3d47H1 LYS 51 HG2 -0.51 0.06 -0.10 -0.04 1.46 0.87 3d47H1 LYS 51 HG3 -1.13 -0.01 -0.30 -0.04 1.46 -0.02 3d47H1 LYS 51 HD2 -0.40 -0.06 -0.02 -0.04 1.69 1.17 3d47H1 LYS 51 HD3 -0.28 -0.00 0.01 -0.04 1.68 1.36 3d47H1 LYS 51 HE2 -0.27 0.24 0.10 -0.04 2.99 3.02 3d47H1 LYS 51 HE3 -0.65 -0.06 -0.01 -0.04 2.99 2.23 3d47H1 TYR 52 H -0.04 0.54 -0.36 -0.55 8.29 7.88 3d47H1 TYR 52 HA -0.01 0.11 0.80 -0.75 4.56 4.71 3d47H1 TYR 52 HB2 0.21 0.18 0.13 -0.04 3.06 3.55 3d47H1 TYR 52 HB3 0.14 -0.11 -0.00 -0.04 2.98 2.96 3d47H1 TYR 52 HD2 0.01 0.02 0.05 -0.04 7.15 7.18 3d47H1 TYR 52 HE2 -0.04 0.01 0.00 -0.04 6.85 6.79 3d47H1 ARG 53 H 0.11 0.21 0.12 -0.55 8.46 8.34 3d47H1 ARG 53 HA 0.06 0.11 0.33 -0.75 4.34 4.09 3d47H1 ARG 53 HB2 0.05 0.06 0.15 -0.04 1.90 2.12 3d47H1 ARG 53 HB3 0.02 -0.04 0.11 -0.04 1.80 1.85 3d47H1 ARG 53 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 3d47H1 ARG 53 HG3 0.02 -0.00 -0.12 -0.04 1.67 1.52 3d47H1 ARG 53 HD2 0.07 0.02 0.04 -0.04 3.22 3.31 3d47H1 ARG 53 HD3 0.06 0.01 0.01 -0.04 3.22 3.27 3d47H1 ASP 54 H -0.08 0.09 -0.18 -0.55 8.40 7.68 3d47H1 ASP 54 HA -0.17 0.10 0.45 -0.75 4.63 4.25 3d47H1 ASP 54 HB2 -0.72 0.00 -0.01 -0.04 2.71 1.94 3d47H1 ASP 54 HB3 -0.61 0.04 0.09 -0.04 2.70 2.18 3d47H1 TYR 55 H 0.04 0.54 -0.46 -0.55 8.29 7.85 3d47H1 TYR 55 HA 0.08 0.15 0.88 -0.75 4.56 4.92 3d47H1 TYR 55 HB2 0.15 0.17 -0.02 -0.04 3.06 3.32 3d47H1 TYR 55 HB3 0.27 -0.06 0.05 -0.04 2.98 3.20 3d47H1 TYR 55 HD2 0.08 -0.03 -0.20 -0.04 7.15 6.96 3d47H1 TYR 55 HE2 -0.06 0.08 -0.07 -0.04 6.85 6.76 3d47H1 GLU 56 H 0.05 0.29 -0.08 -0.55 8.60 8.31 3d47H1 GLU 56 HA -0.01 0.03 0.53 -0.75 4.29 4.09 3d47H1 GLU 56 HB2 0.05 0.18 -0.02 -0.04 2.09 2.26 3d47H1 GLU 56 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 3d47H1 GLU 56 HG2 -0.13 -0.03 -0.29 -0.04 2.34 1.85 3d47H1 GLU 56 HG3 -0.22 0.01 0.01 -0.04 2.34 2.09 3d47H1 GLN 57 H 0.01 0.10 -0.05 -0.55 8.47 7.98 3d47H1 GLN 57 HA -0.02 0.14 0.58 -0.75 4.36 4.31 3d47H1 GLN 57 HB2 0.08 0.03 0.09 -0.04 2.15 2.31 3d47H1 GLN 57 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 3d47H1 GLN 57 HG2 0.04 -0.01 0.00 -0.04 2.40 2.40 3d47H1 GLN 57 HG3 0.03 -0.01 -0.18 -0.04 2.39 2.18 3d47H1 GLN 57 HE21 0.08 0.04 0.04 -0.04 6.97 7.09 3d47H1 GLN 57 HE22 0.04 -0.00 0.10 -0.04 7.69 7.79 3d47H1 SER 58 H 0.01 0.14 -0.16 -0.55 8.46 7.91 3d47H1 SER 58 HA -0.08 0.37 1.10 -0.75 4.49 5.13 3d47H1 SER 58 HB2 -0.03 0.11 -0.04 -0.04 3.95 3.95 3d47H1 SER 58 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 3d47H1 ARG 59 H -0.23 0.27 0.21 -0.55 8.46 8.16 3d47H1 ARG 59 HA -0.59 0.20 0.56 -0.75 4.34 3.76 3d47H1 ARG 59 HB2 -0.46 0.03 0.14 -0.04 1.90 1.56 3d47H1 ARG 59 HB3 -0.76 -0.05 0.05 -0.04 1.80 1.00 3d47H1 ARG 59 HG2 -0.07 0.07 -0.07 -0.04 1.67 1.56 3d47H1 ARG 59 HG3 -0.26 0.02 -0.00 -0.04 1.67 1.38 3d47H1 ARG 59 HD2 -0.98 -0.09 -0.03 -0.04 3.22 2.08 3d47H1 ARG 59 HD3 -0.53 0.13 -0.13 -0.04 3.22 2.64 3d47H1 GLN 60 H -0.27 0.17 0.03 -0.55 8.47 7.86 3d47H1 GLN 60 HA -0.27 -0.09 0.41 -0.75 4.36 3.66 3d47H1 GLN 60 HB2 -0.12 0.01 0.05 -0.04 2.15 2.05 3d47H1 GLN 60 HB3 -0.10 0.05 0.00 -0.04 2.02 1.94 3d47H1 GLN 60 HG2 -0.12 0.01 0.06 -0.04 2.40 2.31 3d47H1 GLN 60 HG3 -0.17 -0.04 0.07 -0.04 2.39 2.21 3d47H1 GLN 60 HE21 -0.06 0.34 -0.20 -0.04 6.97 7.01 3d47H1 GLN 60 HE22 -0.13 -0.07 -0.04 -0.04 7.69 7.41 3d47H1 SER 61 H -0.15 0.02 -0.76 -0.55 8.46 7.03 3d47H1 SER 61 HA 0.03 0.05 0.33 -0.75 4.49 4.14 3d47H1 SER 61 HB2 0.04 -0.13 0.11 -0.04 3.95 3.92 3d47H1 SER 61 HB3 0.13 0.54 0.17 -0.04 3.93 4.73 3d47H1 PHE 62 H -0.36 0.30 -0.26 -0.55 8.34 7.46 3d47H1 PHE 62 HA -0.20 0.21 0.83 -0.75 4.62 4.71 3d47H1 PHE 62 HB2 -0.39 -0.02 0.15 -0.04 3.15 2.86 3d47H1 PHE 62 HB3 -0.40 0.02 0.03 -0.04 3.06 2.67 3d47H1 PHE 62 HD2 -0.04 0.07 -0.15 -0.04 7.28 7.11 3d47H1 PHE 62 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 3d47H1 PHE 62 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 3d47H1 GLY 63 H -0.20 0.38 -0.41 -0.55 8.43 7.66 3d47H1 GLY 63 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 3d47H1 GLY 63 HA3 0.01 0.18 0.65 -0.51 4.01 4.34 3d47H1 ILE 64 H -0.51 0.40 0.03 -0.55 8.25 7.62 3d47H1 ILE 64 HA -0.00 0.12 0.38 -0.75 4.18 3.92 3d47H1 ILE 64 HB -0.75 0.10 -0.02 -0.04 1.89 1.18 3d47H1 ILE 64 HG12 -0.30 -0.08 0.07 -0.04 1.49 1.14 3d47H1 ILE 64 HG13 -0.02 0.02 0.07 -0.04 1.21 1.23 3d47H1 ILE 64 HG23 -0.35 -0.01 -0.36 -0.04 0.93 0.17 3d47H1 ILE 64 HD13 -1.06 0.02 -0.02 -0.04 0.88 -0.22 3d47H1 ASN 65 H -0.09 0.05 -0.58 -0.55 8.53 7.36 3d47H1 ASN 65 HA 0.03 0.15 0.80 -0.75 4.76 4.99 3d47H1 ASN 65 HB2 0.00 -0.10 0.13 -0.04 2.88 2.87 3d47H1 ASN 65 HB3 -0.03 0.23 -0.10 -0.04 2.79 2.85 3d47H1 ASN 65 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 3d47H1 ASN 65 HD22 -0.03 0.03 0.04 -0.04 7.74 7.74 3d47H1 VAL 66 H -0.01 0.47 -0.17 -0.55 8.24 7.98 3d47H1 VAL 66 HA 0.00 0.08 0.37 -0.75 4.13 3.83 3d47H1 VAL 66 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 3d47H1 VAL 66 HG13 -0.01 0.02 0.09 -0.04 0.97 1.03 3d47H1 VAL 66 HG23 -0.01 0.06 -0.03 -0.04 0.95 0.93 3d47H1 LEU 67 H 0.01 0.11 -0.28 -0.55 8.37 7.67 3d47H1 LEU 67 HA -0.02 0.12 0.50 -0.75 4.35 4.19 3d47H1 LEU 67 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.58 3d47H1 LEU 67 HB3 0.00 -0.06 -0.24 -0.04 1.64 1.29 3d47H1 LEU 67 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 3d47H1 LEU 67 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 3d47H1 LEU 67 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 3d47H1 GLY 68 H 0.06 0.05 -0.11 -0.55 8.43 7.89 3d47H1 GLY 68 HA2 0.09 0.02 0.34 -0.51 4.01 3.94 3d47H1 GLY 68 HA3 0.11 0.23 0.29 -0.51 4.01 4.13 3d47H1 THR 69 H 0.15 0.81 0.38 -0.55 8.28 9.07 3d47H1 THR 69 HA 0.09 0.22 1.11 -0.75 4.39 5.04 3d47H1 THR 69 HB 0.11 0.03 0.23 -0.04 4.32 4.65 3d47H1 THR 69 HG23 0.04 0.03 -0.06 -0.04 1.22 1.20 3d47H1 LEU 70 H 0.09 0.70 0.40 -0.55 8.37 9.02 3d47H1 LEU 70 HA 0.20 0.34 1.03 -0.75 4.35 5.16 3d47H1 LEU 70 HB2 0.10 -0.10 -0.04 -0.04 1.64 1.57 3d47H1 LEU 70 HB3 0.09 -0.07 -0.10 -0.04 1.64 1.52 3d47H1 LEU 70 HG 0.11 -0.01 -0.50 -0.04 1.64 1.20 3d47H1 LEU 70 HD13 0.14 0.05 -0.15 -0.04 0.93 0.93 3d47H1 LEU 70 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.73 3d47H1 ILE 71 H 0.25 0.92 0.38 -0.55 8.25 9.25 3d47H1 ILE 71 HA 0.20 0.27 1.15 -0.75 4.18 5.04 3d47H1 ILE 71 HB 0.43 -0.08 0.03 -0.04 1.89 2.22 3d47H1 ILE 71 HG12 0.10 0.03 -0.17 -0.04 1.49 1.42 3d47H1 ILE 71 HG13 0.15 0.02 -0.20 -0.04 1.21 1.15 3d47H1 ILE 71 HG23 0.31 0.01 -0.20 -0.04 0.93 1.02 3d47H1 ILE 71 HD13 0.18 -0.08 -0.47 -0.04 0.88 0.46 3d47H1 VAL 72 H 0.22 0.56 0.29 -0.55 8.24 8.76 3d47H1 VAL 72 HA 0.16 0.33 1.20 -0.75 4.13 5.07 3d47H1 VAL 72 HB 0.11 -0.03 -0.05 -0.04 2.12 2.10 3d47H1 VAL 72 HG13 0.09 -0.00 -0.25 -0.04 0.97 0.77 3d47H1 VAL 72 HG23 0.08 -0.02 -0.25 -0.04 0.95 0.72 3d47H1 GLU 73 H 0.19 0.78 0.36 -0.55 8.60 9.38 3d47H1 GLU 73 HA 0.33 0.27 1.28 -0.75 4.29 5.42 3d47H1 GLU 73 HB2 0.55 -0.07 -0.10 -0.04 2.09 2.43 3d47H1 GLU 73 HB3 0.59 -0.03 0.07 -0.04 1.99 2.58 3d47H1 GLU 73 HG2 0.26 0.02 -0.35 -0.04 2.34 2.23 3d47H1 GLU 73 HG3 0.29 0.04 -0.07 -0.04 2.34 2.56 3d47H1 VAL 74 H 0.21 0.75 0.39 -0.55 8.24 9.04 3d47H1 VAL 74 HA 0.12 0.25 1.10 -0.75 4.13 4.84 3d47H1 VAL 74 HB 0.12 -0.03 0.05 -0.04 2.12 2.22 3d47H1 VAL 74 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 3d47H1 VAL 74 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.79 3d47H1 GLU 75 H 0.13 0.72 0.35 -0.55 8.60 9.25 3d47H1 GLU 75 HA 0.12 0.28 1.11 -0.75 4.29 5.05 3d47H1 GLU 75 HB2 0.16 -0.03 -0.11 -0.04 2.09 2.07 3d47H1 GLU 75 HB3 0.20 -0.11 0.12 -0.04 1.99 2.16 3d47H1 GLU 75 HG2 0.11 0.21 -0.19 -0.04 2.34 2.43 3d47H1 GLU 75 HG3 0.11 0.08 -0.18 -0.04 2.34 2.32 3d47H1 ALA 76 H 0.08 0.80 0.24 -0.55 8.40 8.97 3d47H1 ALA 76 HA 0.03 0.09 0.66 -0.75 4.34 4.37 3d47H1 ALA 76 HB3 0.05 -0.03 0.03 -0.04 1.41 1.42 3d47H1 GLU 77 H 0.01 0.47 0.26 -0.55 8.60 8.80 3d47H1 GLU 77 HA 0.00 0.12 0.47 -0.75 4.29 4.13 3d47H1 GLU 77 HB2 0.00 -0.13 0.19 -0.04 2.09 2.11 3d47H1 GLU 77 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 3d47H1 GLU 77 HG2 -0.02 0.14 -0.10 -0.04 2.34 2.32 3d47H1 GLU 77 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 3d47H1 ASN 78 H 0.03 0.02 -0.28 -0.55 8.53 7.76 3d47H1 ASN 78 HA 0.02 0.24 0.72 -0.75 4.76 4.99 3d47H1 ASN 78 HB2 0.02 0.08 0.17 -0.04 2.88 3.11 3d47H1 ASN 78 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 3d47H1 ASN 78 HD21 0.03 0.06 0.03 -0.04 7.03 7.11 3d47H1 ASN 78 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 3d47H1 ARG 79 H 0.05 0.34 -0.59 -0.55 8.46 7.71 3d47H1 ARG 79 HA 0.06 0.06 0.23 -0.75 4.34 3.95 3d47H1 ARG 79 HB2 0.04 0.30 0.01 -0.04 1.90 2.20 3d47H1 ARG 79 HB3 0.04 -0.05 0.10 -0.04 1.80 1.85 3d47H1 ARG 79 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.58 3d47H1 ARG 79 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.64 3d47H1 ARG 79 HD2 0.04 -0.01 -0.33 -0.04 3.22 2.87 3d47H1 ARG 79 HD3 0.03 0.05 -0.29 -0.04 3.22 2.97 3d47H1 GLN 80 H 0.05 -0.06 -0.64 -0.55 8.47 7.27 3d47H1 GLN 80 HA 0.06 0.12 0.54 -0.75 4.36 4.33 3d47H1 GLN 80 HB2 0.05 -0.15 0.02 -0.04 2.15 2.03 3d47H1 GLN 80 HB3 0.06 0.08 -0.03 -0.04 2.02 2.09 3d47H1 GLN 80 HG2 0.04 0.03 0.01 -0.04 2.40 2.44 3d47H1 GLN 80 HG3 0.04 0.05 -0.02 -0.04 2.39 2.41 3d47H1 GLN 80 HE21 0.01 0.25 0.13 -0.04 6.97 7.33 3d47H1 GLN 80 HE22 0.03 -0.07 0.02 -0.04 7.69 7.63 3d47H1 THR 81 H 0.09 0.21 0.24 -0.55 8.28 8.27 3d47H1 THR 81 HA 0.12 0.26 1.19 -0.75 4.39 5.21 3d47H1 THR 81 HB 0.17 0.02 0.06 -0.04 4.32 4.52 3d47H1 THR 81 HG23 0.11 0.02 -0.21 -0.04 1.22 1.10 3d47H1 GLY 82 H 0.19 0.67 0.46 -0.55 8.43 9.19 3d47H1 GLY 82 HA2 0.24 0.14 0.72 -0.51 4.01 4.61 3d47H1 GLY 82 HA3 0.17 -0.01 0.37 -0.51 4.01 4.04 3d47H1 PHE 83 H 0.13 0.25 0.29 -0.55 8.34 8.45 3d47H1 PHE 83 HA 0.15 0.30 1.00 -0.75 4.62 5.32 3d47H1 PHE 83 HB2 0.17 0.06 0.10 -0.04 3.15 3.43 3d47H1 PHE 83 HB3 0.15 -0.01 -0.25 -0.04 3.06 2.91 3d47H1 PHE 83 HD2 0.12 0.01 -0.15 -0.04 7.28 7.21 3d47H1 PHE 83 HE2 0.10 0.13 -0.22 -0.04 7.38 7.35 3d47H1 PHE 83 HZ 0.09 0.06 -0.62 -0.04 7.32 6.81 3d47H1 ALA 84 H 0.26 0.52 0.39 -0.55 8.40 9.03 3d47H1 ALA 84 HA -0.26 0.07 0.54 -0.75 4.34 3.93 3d47H1 ALA 84 HB3 -0.29 0.06 -0.04 -0.04 1.41 1.09 3d47H1 VAL 85 H -0.36 0.21 0.23 -0.55 8.24 7.77 3d47H1 VAL 85 HA 0.01 0.40 1.16 -0.75 4.13 4.94 3d47H1 VAL 85 HB -0.10 -0.02 0.12 -0.04 2.12 2.08 3d47H1 VAL 85 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 3d47H1 VAL 85 HG23 -0.33 -0.01 -0.07 -0.04 0.95 0.49 3d47H1 SER 86 H -0.01 0.51 0.39 -0.55 8.46 8.81 3d47H1 SER 86 HA -0.01 0.12 0.54 -0.75 4.49 4.39 3d47H1 SER 86 HB2 0.01 0.05 -0.11 -0.04 3.95 3.86 3d47H1 SER 86 HB3 0.09 -0.02 -0.12 -0.04 3.93 3.84 3d47H1 THR 87 H 0.36 0.25 0.10 -0.55 8.28 8.45 3d47H1 THR 87 HA 0.11 0.25 0.94 -0.75 4.39 4.94 3d47H1 THR 87 HB 0.07 0.00 0.17 -0.04 4.32 4.52 3d47H1 THR 87 HG23 0.06 0.02 -0.08 -0.04 1.22 1.18 3d47H1 ALA 88 H 0.07 0.13 0.04 -0.55 8.40 8.08 3d47H1 ALA 88 HA 0.00 0.06 0.36 -0.75 4.34 4.01 3d47H1 ALA 88 HB3 0.05 0.04 -0.13 -0.04 1.41 1.33 3d47H1 GLY 89 H 0.08 -0.04 -0.28 -0.55 8.43 7.65 3d47H1 GLY 89 HA2 0.13 0.24 0.03 -0.51 4.01 3.90 3d47H1 GLY 89 HA3 -0.06 0.41 0.33 -0.51 4.01 4.18 3d47H1 GLU 90 H -0.55 0.25 0.19 -0.55 8.60 7.94 3d47H1 GLU 90 HA -0.29 0.10 0.34 -0.75 4.29 3.68 3d47H1 GLU 90 HB2 -1.21 0.05 0.12 -0.04 2.09 1.01 3d47H1 GLU 90 HB3 -0.31 -0.00 0.09 -0.04 1.99 1.72 3d47H1 GLU 90 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.15 3d47H1 GLU 90 HG3 -0.16 0.01 0.04 -0.04 2.34 2.18 3d47H1 MET 91 H -0.08 0.24 -0.04 -0.55 8.47 8.04 3d47H1 MET 91 HA 0.06 0.10 0.44 -0.75 4.52 4.37 3d47H1 MET 91 HB2 -0.02 0.09 0.08 -0.04 2.15 2.25 3d47H1 MET 91 HB3 -0.03 0.00 -0.01 -0.04 2.03 1.96 3d47H1 MET 91 HG2 -0.08 0.03 0.02 -0.04 2.63 2.57 3d47H1 MET 91 HG3 -0.07 -0.03 0.06 -0.04 2.56 2.48 3d47H1 MET 91 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 3d47H1 GLY 92 H 0.04 0.30 -0.60 -0.55 8.43 7.63 3d47H1 GLY 92 HA2 0.08 0.02 0.30 -0.51 4.01 3.90 3d47H1 GLY 92 HA3 0.08 0.01 0.08 -0.51 4.01 3.67 3d47H1 CYS 93 H 0.15 0.37 -0.37 -0.55 8.50 8.10 3d47H1 CYS 93 HA 0.12 -0.02 0.33 -0.75 4.58 4.25 3d47H1 CYS 93 HB2 0.36 0.23 0.11 -0.04 2.97 3.62 3d47H1 CYS 93 HB3 0.33 -0.02 -0.02 -0.04 2.97 3.23 3d47H1 PHE 94 H 0.28 0.39 -0.29 -0.55 8.34 8.16 3d47H1 PHE 94 HA -0.87 0.04 0.34 -0.75 4.62 3.38 3d47H1 PHE 94 HB2 -0.33 0.01 0.08 -0.04 3.15 2.87 3d47H1 PHE 94 HB3 -0.13 0.18 0.16 -0.04 3.06 3.23 3d47H1 PHE 94 HD2 -0.37 0.01 -0.23 -0.04 7.28 6.64 3d47H1 PHE 94 HE2 -0.15 0.01 -0.07 -0.04 7.38 7.13 3d47H1 PHE 94 HZ -0.14 0.02 -0.04 -0.04 7.32 7.13 3d47H1 ILE 95 H 0.20 0.44 -0.17 -0.55 8.25 8.18 3d47H1 ILE 95 HA 0.21 0.06 0.34 -0.75 4.18 4.03 3d47H1 ILE 95 HB 0.12 0.10 0.10 -0.04 1.89 2.17 3d47H1 ILE 95 HG12 0.32 0.00 -0.02 -0.04 1.49 1.75 3d47H1 ILE 95 HG13 0.23 0.12 0.03 -0.04 1.21 1.55 3d47H1 ILE 95 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 3d47H1 ILE 95 HD13 0.15 -0.02 -0.08 -0.04 0.88 0.89 3d47H1 VAL 96 H 0.03 0.53 -0.23 -0.55 8.24 8.02 3d47H1 VAL 96 HA -0.02 -0.05 0.41 -0.75 4.13 3.72 3d47H1 VAL 96 HB 0.00 0.08 0.05 -0.04 2.12 2.21 3d47H1 VAL 96 HG13 -0.02 -0.00 -0.28 -0.04 0.97 0.63 3d47H1 VAL 96 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 3d47H1 GLU 97 H -0.10 0.73 -0.03 -0.55 8.60 8.66 3d47H1 GLU 97 HA -0.28 0.06 0.42 -0.75 4.29 3.74 3d47H1 GLU 97 HB2 -0.10 0.06 -0.01 -0.04 2.09 2.00 3d47H1 GLU 97 HB3 0.04 -0.04 -0.21 -0.04 1.99 1.75 3d47H1 GLU 97 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.18 3d47H1 GLU 97 HG3 0.12 -0.02 -0.03 -0.04 2.34 2.36 3d47H1 LYS 98 H -0.38 0.60 -0.16 -0.55 8.42 7.92 3d47H1 LYS 98 HA -0.29 0.22 0.94 -0.75 4.32 4.43 3d47H1 LYS 98 HB2 -1.25 0.12 0.04 -0.04 1.87 0.74 3d47H1 LYS 98 HB3 -0.60 -0.04 0.14 -0.04 1.79 1.25 3d47H1 LYS 98 HG2 -0.77 -0.07 -0.11 -0.04 1.46 0.46 3d47H1 LYS 98 HG3 -1.09 -0.05 -0.01 -0.04 1.46 0.28 3d47H1 LYS 98 HD2 -0.25 -0.03 0.02 -0.04 1.69 1.39 3d47H1 LYS 98 HD3 -0.23 0.14 -0.13 -0.04 1.68 1.42 3d47H1 LYS 98 HE2 -0.05 -0.09 -0.06 -0.04 2.99 2.75 3d47H1 LYS 98 HE3 -0.07 -0.05 0.01 -0.04 2.99 2.84 3d47H1 HIS 99 H -0.11 0.14 -0.30 -0.55 8.41 7.60 3d47H1 HIS 99 HA -0.11 0.19 0.83 -0.75 4.63 4.80 3d47H1 HIS 99 HB2 0.01 0.02 -0.18 -0.04 3.26 3.07 3d47H1 HIS 99 HB3 0.06 0.07 0.20 -0.04 3.20 3.49 3d47H1 HIS 99 HD2 0.05 -0.03 -0.04 -0.04 6.97 6.90 3d47H1 HIS 99 HE1 0.34 0.13 -0.19 -0.04 7.75 7.99 3d47H1 LEU 100 H -0.00 0.61 0.25 -0.55 8.37 8.69 3d47H1 LEU 100 HA 0.10 0.06 0.34 -0.75 4.35 4.10 3d47H1 LEU 100 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 3d47H1 LEU 100 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 3d47H1 LEU 100 HG -0.02 0.14 -0.07 -0.04 1.64 1.65 3d47H1 LEU 100 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 3d47H1 LEU 100 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 3d47H1 ASN 101 H -0.16 0.31 -0.29 -0.55 8.53 7.84 3d47H1 ASN 101 HA -0.10 -0.05 0.34 -0.75 4.76 4.19 3d47H1 ASN 101 HB2 -0.31 -0.05 0.05 -0.04 2.88 2.52 3d47H1 ASN 101 HB3 -0.43 0.20 0.12 -0.04 2.79 2.63 3d47H1 ASN 101 HD21 -0.20 0.01 -0.09 -0.04 7.03 6.71 3d47H1 ASN 101 HD22 -0.20 -0.05 -0.12 -0.04 7.74 7.33 3d47H1 ARG 102 H -0.30 0.37 -0.36 -0.55 8.46 7.62 3d47H1 ARG 102 HA -0.19 0.08 0.36 -0.75 4.34 3.83 3d47H1 ARG 102 HB2 -0.31 -0.02 0.07 -0.04 1.90 1.60 3d47H1 ARG 102 HB3 -0.28 0.00 0.06 -0.04 1.80 1.54 3d47H1 ARG 102 HG2 -1.07 0.19 0.03 -0.04 1.67 0.79 3d47H1 ARG 102 HG3 -1.64 -0.04 -0.26 -0.04 1.67 -0.30 3d47H1 ARG 102 HD2 -0.37 -0.05 -0.04 -0.04 3.22 2.72 3d47H1 ARG 102 HD3 -0.27 -0.04 -0.02 -0.04 3.22 2.85 3d47H1 PHE 103 H -0.28 0.41 -0.30 -0.55 8.34 7.61 3d47H1 PHE 103 HA -0.03 0.17 0.73 -0.75 4.62 4.74 3d47H1 PHE 103 HB2 -0.06 0.03 -0.02 -0.04 3.15 3.06 3d47H1 PHE 103 HB3 -0.04 -0.07 0.06 -0.04 3.06 2.97 3d47H1 PHE 103 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.14 3d47H1 PHE 103 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.04 3d47H1 PHE 103 HZ 0.11 -0.00 -0.05 -0.04 7.32 7.34 3d47H1 ILE 104 H 0.01 0.23 -0.18 -0.55 8.25 7.76 3d47H1 ILE 104 HA 0.03 0.08 0.65 -0.75 4.18 4.19 3d47H1 ILE 104 HB 0.01 0.03 0.08 -0.04 1.89 1.96 3d47H1 ILE 104 HG12 0.04 -0.05 -0.13 -0.04 1.49 1.31 3d47H1 ILE 104 HG13 0.08 0.09 -0.11 -0.04 1.21 1.23 3d47H1 ILE 104 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.64 3d47H1 ILE 104 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 3d47H1 GLU 105 H -0.01 0.49 0.08 -0.55 8.60 8.61 3d47H1 GLU 105 HA -0.01 -0.04 0.28 -0.75 4.29 3.77 3d47H1 GLU 105 HB2 -0.01 0.04 0.05 -0.04 2.09 2.13 3d47H1 GLU 105 HB3 -0.02 0.12 -0.08 -0.04 1.99 1.97 3d47H1 GLU 105 HG2 0.05 -0.11 -0.30 -0.04 2.34 1.94 3d47H1 GLU 105 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 3d47H1 GLY 106 H -0.03 0.50 0.22 -0.55 8.43 8.57 3d47H1 GLY 106 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.84 3d47H1 GLY 106 HA3 -0.02 0.17 0.76 -0.51 4.01 4.41 3d47H1 LYS 107 H -0.01 0.35 -0.30 -0.55 8.42 7.90 3d47H1 LYS 107 HA -0.02 0.05 0.52 -0.75 4.32 4.12 3d47H1 LYS 107 HB2 -0.02 0.12 0.07 -0.04 1.87 2.00 3d47H1 LYS 107 HB3 -0.04 -0.11 0.12 -0.04 1.79 1.72 3d47H1 LYS 107 HG2 0.01 0.06 -0.21 -0.04 1.46 1.27 3d47H1 LYS 107 HG3 0.01 0.11 0.11 -0.04 1.46 1.65 3d47H1 LYS 107 HD2 -0.02 -0.14 0.06 -0.04 1.69 1.55 3d47H1 LYS 107 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 3d47H1 LYS 107 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.86 3d47H1 LYS 107 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.86 3d47H1 CYS 108 H -0.05 0.08 0.20 -0.55 8.50 8.18 3d47H1 CYS 108 HA -0.03 0.19 0.55 -0.75 4.58 4.54 3d47H1 CYS 108 HB2 -0.03 0.12 0.12 -0.04 2.97 3.13 3d47H1 CYS 108 HB3 -0.07 -0.09 0.12 -0.04 2.97 2.89 3d47H1 VAL 109 H -0.01 0.52 0.20 -0.55 8.24 8.40 3d47H1 VAL 109 HA -0.05 0.08 0.32 -0.75 4.13 3.73 3d47H1 VAL 109 HB 0.12 -0.02 -0.00 -0.04 2.12 2.18 3d47H1 VAL 109 HG13 0.04 0.05 -0.15 -0.04 0.97 0.87 3d47H1 VAL 109 HG23 0.12 0.05 -0.01 -0.04 0.95 1.07 3d47H1 SER 110 H -0.16 0.02 -0.49 -0.55 8.46 7.28 3d47H1 SER 110 HA -1.07 0.21 0.73 -0.75 4.49 3.61 3d47H1 SER 110 HB2 -0.42 0.03 0.11 -0.04 3.95 3.63 3d47H1 SER 110 HB3 -0.23 0.06 0.01 -0.04 3.93 3.73 3d47H1 ASP 111 H -0.20 0.49 -0.34 -0.55 8.40 7.80 3d47H1 ASP 111 HA -0.17 0.09 0.51 -0.75 4.63 4.31 3d47H1 ASP 111 HB2 -0.10 0.20 0.16 -0.04 2.71 2.93 3d47H1 ASP 111 HB3 -0.08 -0.08 0.21 -0.04 2.70 2.72 3d47H1 ILE 112 H -0.44 0.50 -0.66 -0.55 8.25 7.10 3d47H1 ILE 112 HA -0.28 0.11 0.30 -0.75 4.18 3.56 3d47H1 ILE 112 HB -0.75 0.00 0.08 -0.04 1.89 1.18 3d47H1 ILE 112 HG12 -0.60 -0.01 -0.14 -0.04 1.49 0.70 3d47H1 ILE 112 HG13 -0.76 0.05 -0.10 -0.04 1.21 0.36 3d47H1 ILE 112 HG23 -0.85 -0.01 -0.14 -0.04 0.93 -0.12 3d47H1 ILE 112 HD13 -1.64 0.01 -0.05 -0.04 0.88 -0.84 3d47H1 LYS 113 H -0.19 0.24 0.01 -0.55 8.42 7.92 3d47H1 LYS 113 HA 0.02 0.04 0.40 -0.75 4.32 4.02 3d47H1 LYS 113 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 3d47H1 LYS 113 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 3d47H1 LYS 113 HG2 0.07 -0.03 0.03 -0.04 1.46 1.49 3d47H1 LYS 113 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 3d47H1 LYS 113 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 3d47H1 LYS 113 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 3d47H1 LYS 113 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 3d47H1 LYS 113 HE3 0.16 0.03 -0.00 -0.04 2.99 3.14 3d47H1 LEU 114 H -0.07 0.09 -0.40 -0.55 8.37 7.45 3d47H1 LEU 114 HA -0.02 0.06 0.41 -0.75 4.35 4.04 3d47H1 LEU 114 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 3d47H1 LEU 114 HB3 -0.06 0.08 0.08 -0.04 1.64 1.71 3d47H1 LEU 114 HG -0.02 0.06 -0.27 -0.04 1.64 1.37 3d47H1 LEU 114 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 3d47H1 LEU 114 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 3d47H1 ILE 115 H -0.05 0.56 -0.07 -0.55 8.25 8.14 3d47H1 ILE 115 HA -0.02 0.09 0.39 -0.75 4.18 3.89 3d47H1 ILE 115 HB -0.03 0.04 0.08 -0.04 1.89 1.93 3d47H1 ILE 115 HG12 0.01 0.22 0.07 -0.04 1.49 1.75 3d47H1 ILE 115 HG13 -0.05 0.20 0.17 -0.04 1.21 1.49 3d47H1 ILE 115 HG23 0.03 -0.03 -0.20 -0.04 0.93 0.69 3d47H1 ILE 115 HD13 -0.04 -0.05 -0.05 -0.04 0.88 0.70 3d47H1 HIS 116 H 0.06 0.51 -0.31 -0.55 8.41 8.13 3d47H1 HIS 116 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 3d47H1 HIS 116 HB2 -0.00 0.07 0.10 -0.04 3.26 3.38 3d47H1 HIS 116 HB3 -0.01 0.18 0.17 -0.04 3.20 3.50 3d47H1 HIS 116 HD2 0.04 0.01 0.04 -0.04 6.97 7.01 3d47H1 HIS 116 HE1 0.05 -0.07 -0.09 -0.04 7.75 7.60 3d47H1 ASP 117 H 0.01 0.58 -0.09 -0.55 8.40 8.36 3d47H1 ASP 117 HA -0.14 -0.04 0.41 -0.75 4.63 4.11 3d47H1 ASP 117 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 3d47H1 ASP 117 HB3 -0.05 0.13 0.12 -0.04 2.70 2.85 3d47H1 GLN 118 H -0.16 0.52 -0.24 -0.55 8.47 8.05 3d47H1 GLN 118 HA -0.31 0.02 0.49 -0.75 4.36 3.80 3d47H1 GLN 118 HB2 -0.33 0.10 0.12 -0.04 2.15 2.00 3d47H1 GLN 118 HB3 -0.77 -0.03 0.04 -0.04 2.02 1.21 3d47H1 GLN 118 HG2 -0.13 -0.07 -0.00 -0.04 2.40 2.16 3d47H1 GLN 118 HG3 -0.10 0.34 0.07 -0.04 2.39 2.66 3d47H1 GLN 118 HE21 0.06 0.02 -0.02 -0.04 6.97 6.99 3d47H1 GLN 118 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.58 3d47H1 MET 119 H -0.28 0.61 -0.12 -0.55 8.47 8.14 3d47H1 MET 119 HA -0.39 0.03 0.41 -0.75 4.52 3.81 3d47H1 MET 119 HB2 -0.19 0.11 0.15 -0.04 2.15 2.18 3d47H1 MET 119 HB3 -0.14 -0.10 -0.00 -0.04 2.03 1.74 3d47H1 MET 119 HG2 -0.03 -0.05 0.01 -0.04 2.63 2.53 3d47H1 MET 119 HG3 -0.07 0.39 0.03 -0.04 2.56 2.87 3d47H1 MET 119 HE3 0.07 -0.00 -0.11 -0.04 2.10 2.02 3d47H1 LEU 120 H -0.28 0.52 -0.18 -0.55 8.37 7.88 3d47H1 LEU 120 HA -0.19 -0.03 0.38 -0.75 4.35 3.76 3d47H1 LEU 120 HB2 -0.21 0.16 0.17 -0.04 1.64 1.72 3d47H1 LEU 120 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.39 3d47H1 LEU 120 HG -0.49 0.15 0.05 -0.04 1.64 1.30 3d47H1 LEU 120 HD13 -0.22 -0.03 -0.03 -0.04 0.93 0.61 3d47H1 LEU 120 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.69 3d47H1 GLY 121 H -0.20 0.58 -0.10 -0.55 8.43 8.17 3d47H1 GLY 121 HA2 -0.07 0.00 0.47 -0.51 4.01 3.90 3d47H1 GLY 121 HA3 -0.11 0.09 0.33 -0.51 4.01 3.81 3d47H1 ALA 122 H -0.25 0.61 -0.14 -0.55 8.40 8.07 3d47H1 ALA 122 HA 0.12 0.07 0.51 -0.75 4.34 4.29 3d47H1 ALA 122 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 3d47H1 THR 123 H -0.15 0.36 -0.34 -0.55 8.28 7.60 3d47H1 THR 123 HA -0.37 0.22 0.91 -0.75 4.39 4.40 3d47H1 THR 123 HB -0.83 -0.14 0.08 -0.04 4.32 3.40 3d47H1 THR 123 HG23 -0.18 0.02 -0.07 -0.04 1.22 0.95 3d47H1 MET 124 H -0.07 0.37 -0.28 -0.55 8.47 7.94 3d47H1 MET 124 HA -0.11 -0.07 0.42 -0.75 4.52 4.01 3d47H1 MET 124 HB2 -0.04 0.19 0.21 -0.04 2.15 2.47 3d47H1 MET 124 HB3 0.04 0.06 0.08 -0.04 2.03 2.17 3d47H1 MET 124 HG2 0.01 -0.02 -0.08 -0.04 2.63 2.50 3d47H1 MET 124 HG3 -0.03 -0.09 0.08 -0.04 2.56 2.48 3d47H1 MET 124 HE3 -0.03 -0.00 -0.00 -0.04 2.10 2.03 3d47H1 TYR 125 H 0.19 0.20 -0.35 -0.55 8.29 7.77 3d47H1 TYR 125 HA 0.02 0.10 0.42 -0.75 4.56 4.35 3d47H1 TYR 125 HB2 0.06 0.01 0.12 -0.04 3.06 3.20 3d47H1 TYR 125 HB3 0.05 0.01 0.05 -0.04 2.98 3.05 3d47H1 TYR 125 HD2 0.11 -0.00 -0.09 -0.04 7.15 7.14 3d47H1 TYR 125 HE2 0.14 0.08 0.01 -0.04 6.85 7.05 3d47H1 TYR 126 H -0.47 0.39 -0.35 -0.55 8.29 7.32 3d47H1 TYR 126 HA -0.11 0.17 0.67 -0.75 4.56 4.53 3d47H1 TYR 126 HB2 -0.16 -0.02 0.13 -0.04 3.06 2.96 3d47H1 TYR 126 HB3 -0.45 0.05 -0.23 -0.04 2.98 2.31 3d47H1 TYR 126 HD2 -1.04 -0.03 -0.12 -0.04 7.15 5.92 3d47H1 TYR 126 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 3d47H1 SER 127 H -0.32 0.36 0.13 -0.55 8.46 8.08 3d47H1 SER 127 HA -0.17 0.04 0.51 -0.75 4.49 4.11 3d47H1 SER 127 HB2 -0.15 -0.14 -0.02 -0.04 3.95 3.60 3d47H1 SER 127 HB3 -0.35 0.16 -0.01 -0.04 3.93 3.69 3d47H1 GLY 128 H -0.06 0.18 -0.16 -0.55 8.43 7.83 3d47H1 GLY 128 HA2 -0.02 0.04 0.23 -0.51 4.01 3.75 3d47H1 GLY 128 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 3d47H1 SER 129 H -0.04 -0.04 -0.42 -0.55 8.46 7.42 3d47H1 SER 129 HA -0.00 -0.10 0.22 -0.75 4.49 3.85 3d47H1 SER 129 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 3d47H1 SER 129 HB3 0.01 -0.06 -0.08 -0.04 3.93 3.76 3d47H1 GLY 130 H -0.00 -0.00 -0.08 -0.55 8.43 7.80 3d47H1 GLY 130 HA2 0.06 -0.00 0.26 -0.51 4.01 3.82 3d47H1 GLY 130 HA3 0.02 0.28 0.86 -0.51 4.01 4.66 3d47H1 GLY 131 H 0.01 0.19 0.09 -0.55 8.43 8.17 3d47H1 GLY 131 HA2 -0.11 0.06 0.36 -0.51 4.01 3.81 3d47H1 GLY 131 HA3 -0.07 0.18 0.58 -0.51 4.01 4.19 3d47H1 LEU 132 H -0.08 0.20 0.18 -0.55 8.37 8.12 3d47H1 LEU 132 HA -0.06 0.08 0.40 -0.75 4.35 4.02 3d47H1 LEU 132 HB2 -0.05 0.03 0.16 -0.04 1.64 1.74 3d47H1 LEU 132 HB3 -0.03 0.04 0.17 -0.04 1.64 1.78 3d47H1 LEU 132 HG 0.02 0.02 -0.34 -0.04 1.64 1.29 3d47H1 LEU 132 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.88 3d47H1 LEU 132 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 3d47H1 VAL 133 H -0.01 0.27 -0.09 -0.55 8.24 7.87 3d47H1 VAL 133 HA 0.04 0.05 0.42 -0.75 4.13 3.88 3d47H1 VAL 133 HB -0.06 0.12 0.11 -0.04 2.12 2.24 3d47H1 VAL 133 HG13 -0.19 -0.01 -0.10 -0.04 0.97 0.63 3d47H1 VAL 133 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 3d47H1 MET 134 H -0.01 0.33 -0.37 -0.55 8.47 7.88 3d47H1 MET 134 HA 0.01 0.02 0.41 -0.75 4.52 4.21 3d47H1 MET 134 HB2 0.02 -0.14 -0.00 -0.04 2.15 1.99 3d47H1 MET 134 HB3 0.07 0.19 -0.03 -0.04 2.03 2.22 3d47H1 MET 134 HG2 0.11 -0.04 -0.11 -0.04 2.63 2.55 3d47H1 MET 134 HG3 0.13 -0.01 -0.38 -0.04 2.56 2.25 3d47H1 MET 134 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 3d47H1 ASN 135 H 0.03 0.58 -0.17 -0.55 8.53 8.42 3d47H1 ASN 135 HA 0.23 0.14 0.58 -0.75 4.76 4.96 3d47H1 ASN 135 HB2 0.01 0.17 0.19 -0.04 2.88 3.20 3d47H1 ASN 135 HB3 0.11 -0.08 0.06 -0.04 2.79 2.83 3d47H1 ASN 135 HD21 -0.87 -0.10 0.01 -0.04 7.03 6.02 3d47H1 ASN 135 HD22 -0.24 0.50 0.17 -0.04 7.74 8.13 3d47H1 THR 136 H 0.05 0.45 -0.27 -0.55 8.28 7.96 3d47H1 THR 136 HA 0.07 -0.03 0.30 -0.75 4.39 3.98 3d47H1 THR 136 HB 0.05 0.22 0.13 -0.04 4.32 4.67 3d47H1 THR 136 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.10 3d47H1 ILE 137 H 0.04 0.47 -0.18 -0.55 8.25 8.02 3d47H1 ILE 137 HA 0.03 0.03 0.34 -0.75 4.18 3.82 3d47H1 ILE 137 HB 0.03 0.05 0.08 -0.04 1.89 2.01 3d47H1 ILE 137 HG12 -0.06 -0.03 -0.05 -0.04 1.49 1.30 3d47H1 ILE 137 HG13 -0.04 0.20 0.03 -0.04 1.21 1.36 3d47H1 ILE 137 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.74 3d47H1 ILE 137 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.51 3d47H1 SER 138 H 0.10 0.66 -0.36 -0.55 8.46 8.31 3d47H1 SER 138 HA 0.14 0.03 -0.08 -0.75 4.49 3.82 3d47H1 SER 138 HB2 0.14 0.46 -0.05 -0.04 3.95 4.46 3d47H1 SER 138 HB3 0.10 -0.01 0.03 -0.04 3.93 4.01 3d47H1 CYS 139 H 0.07 0.55 -0.31 -0.55 8.50 8.25 3d47H1 CYS 139 HA -0.08 -0.02 0.27 -0.75 4.58 4.00 3d47H1 CYS 139 HB2 0.05 0.13 -0.01 -0.04 2.97 3.09 3d47H1 CYS 139 HB3 0.05 0.10 -0.04 -0.04 2.97 3.05 3d47H1 VAL 140 H 0.06 0.52 -0.22 -0.55 8.24 8.05 3d47H1 VAL 140 HA 0.07 0.01 0.29 -0.75 4.13 3.74 3d47H1 VAL 140 HB 0.06 0.14 0.08 -0.04 2.12 2.35 3d47H1 VAL 140 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3d47H1 VAL 140 HG23 0.05 0.05 -0.06 -0.04 0.95 0.94 3d47H1 ASP 141 H 0.11 0.59 -0.19 -0.55 8.40 8.37 3d47H1 ASP 141 HA 0.10 0.04 0.35 -0.75 4.63 4.37 3d47H1 ASP 141 HB2 0.23 0.15 0.13 -0.04 2.71 3.19 3d47H1 ASP 141 HB3 0.17 0.07 0.21 -0.04 2.70 3.11 3d47H1 LEU 142 H 0.09 0.63 -0.19 -0.55 8.37 8.36 3d47H1 LEU 142 HA 0.41 -0.05 0.48 -0.75 4.35 4.44 3d47H1 LEU 142 HB2 -0.19 0.18 0.17 -0.04 1.64 1.76 3d47H1 LEU 142 HB3 -0.38 -0.03 0.07 -0.04 1.64 1.25 3d47H1 LEU 142 HG -0.04 0.20 0.11 -0.04 1.64 1.86 3d47H1 LEU 142 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.16 3d47H1 LEU 142 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.79 3d47H1 ALA 143 H 0.08 0.61 -0.17 -0.55 8.40 8.37 3d47H1 ALA 143 HA 0.13 0.05 0.13 -0.75 4.34 3.90 3d47H1 ALA 143 HB3 0.12 0.05 -0.05 -0.04 1.41 1.49 3d47H1 LEU 144 H 0.10 0.58 -0.27 -0.55 8.37 8.24 3d47H1 LEU 144 HA 0.03 0.02 0.41 -0.75 4.35 4.07 3d47H1 LEU 144 HB2 -0.09 0.10 0.13 -0.04 1.64 1.75 3d47H1 LEU 144 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.35 3d47H1 LEU 144 HG 0.03 0.12 -0.05 -0.04 1.64 1.70 3d47H1 LEU 144 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 3d47H1 LEU 144 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3d47H1 TRP 145 H 0.30 0.49 -0.09 -0.55 7.97 8.12 3d47H1 TRP 145 HA 0.12 0.06 0.51 -0.75 4.62 4.55 3d47H1 TRP 145 HB2 0.24 0.08 0.23 -0.04 3.23 3.74 3d47H1 TRP 145 HB3 -0.08 -0.03 0.01 -0.04 3.23 3.09 3d47H1 TRP 145 HD1 0.09 0.01 -0.09 -0.04 7.22 7.18 3d47H1 TRP 145 HE1 -0.03 -0.16 -0.05 -0.04 10.20 9.92 3d47H1 TRP 145 HE3 0.11 -0.02 0.05 -0.04 7.59 7.69 3d47H1 TRP 145 HZ2 -0.01 -0.03 -0.05 -0.04 7.44 7.31 3d47H1 TRP 145 HZ3 0.20 0.07 -0.04 -0.04 7.13 7.32 3d47H1 TRP 145 HH2 0.05 0.08 -0.04 -0.04 7.19 7.23 3d47H1 ASP 146 H 0.34 0.61 -0.12 -0.55 8.40 8.68 3d47H1 ASP 146 HA -0.04 -0.10 0.56 -0.75 4.63 4.30 3d47H1 ASP 146 HB2 0.43 0.13 0.24 -0.04 2.71 3.46 3d47H1 ASP 146 HB3 0.18 0.04 0.31 -0.04 2.70 3.18 3d47H1 LEU 147 H 0.15 0.66 -0.00 -0.55 8.37 8.63 3d47H1 LEU 147 HA 0.11 0.12 0.28 -0.75 4.35 4.11 3d47H1 LEU 147 HB2 0.13 -0.03 0.08 -0.04 1.64 1.78 3d47H1 LEU 147 HB3 0.10 0.09 0.13 -0.04 1.64 1.92 3d47H1 LEU 147 HG 0.10 -0.00 -0.34 -0.04 1.64 1.36 3d47H1 LEU 147 HD13 0.09 -0.02 -0.30 -0.04 0.93 0.66 3d47H1 LEU 147 HD23 0.07 -0.00 -0.23 -0.04 0.89 0.69 3d47H1 PHE 148 H 0.19 0.58 -0.19 -0.55 8.34 8.37 3d47H1 PHE 148 HA -0.03 -0.01 0.39 -0.75 4.62 4.22 3d47H1 PHE 148 HB2 -0.16 0.20 0.18 -0.04 3.15 3.33 3d47H1 PHE 148 HB3 -0.05 0.03 0.18 -0.04 3.06 3.18 3d47H1 PHE 148 HD2 -0.02 -0.03 -0.04 -0.04 7.28 7.14 3d47H1 PHE 148 HE2 0.02 0.01 -0.04 -0.04 7.38 7.33 3d47H1 PHE 148 HZ -0.01 0.02 -0.01 -0.04 7.32 7.29 3d47H1 GLY 149 H 0.07 0.54 -0.15 -0.55 8.43 8.34 3d47H1 GLY 149 HA2 -0.25 0.05 0.55 -0.51 4.01 3.85 3d47H1 GLY 149 HA3 -0.11 -0.00 0.49 -0.51 4.01 3.87 3d47H1 LYS 150 H -0.00 0.58 -0.05 -0.55 8.42 8.40 3d47H1 LYS 150 HA -0.02 -0.00 0.49 -0.75 4.32 4.04 3d47H1 LYS 150 HB2 0.06 0.09 0.15 -0.04 1.87 2.13 3d47H1 LYS 150 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 3d47H1 LYS 150 HG2 0.04 -0.04 -0.14 -0.04 1.46 1.27 3d47H1 LYS 150 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 3d47H1 LYS 150 HD2 0.13 0.03 0.10 -0.04 1.69 1.91 3d47H1 LYS 150 HD3 0.12 0.01 0.07 -0.04 1.68 1.84 3d47H1 LYS 150 HE2 0.11 0.08 -0.00 -0.04 2.99 3.14 3d47H1 LYS 150 HE3 0.10 -0.23 0.09 -0.04 2.99 2.91 3d47H1 VAL 151 H -0.02 0.35 -0.33 -0.55 8.24 7.68 3d47H1 VAL 151 HA 0.01 0.06 0.58 -0.75 4.13 4.02 3d47H1 VAL 151 HB 0.04 0.06 0.15 -0.04 2.12 2.33 3d47H1 VAL 151 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.86 3d47H1 VAL 151 HG23 0.06 0.01 -0.03 -0.04 0.95 0.95 3d47H1 VAL 152 H -0.21 0.43 0.00 -0.55 8.24 7.91 3d47H1 VAL 152 HA -0.11 0.05 0.51 -0.75 4.13 3.82 3d47H1 VAL 152 HB -0.36 -0.00 0.18 -0.04 2.12 1.89 3d47H1 VAL 152 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.67 3d47H1 VAL 152 HG23 -0.60 0.01 0.06 -0.04 0.95 0.38 3d47H1 GLY 153 H -0.11 0.43 -0.13 -0.55 8.43 8.09 3d47H1 GLY 153 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.71 3d47H1 GLY 153 HA3 -0.05 0.12 0.65 -0.51 4.01 4.23 3d47H1 LEU 154 H -0.12 0.37 0.23 -0.55 8.37 8.30 3d47H1 LEU 154 HA -0.08 0.25 0.83 -0.75 4.35 4.58 3d47H1 LEU 154 HB2 -0.15 -0.08 -0.04 -0.04 1.64 1.33 3d47H1 LEU 154 HB3 -0.14 0.04 0.00 -0.04 1.64 1.50 3d47H1 LEU 154 HG -0.09 0.08 -0.48 -0.04 1.64 1.11 3d47H1 LEU 154 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.67 3d47H1 LEU 154 HD23 -0.09 0.01 0.02 -0.04 0.89 0.79 3d47H1 PRO 155 HA -0.06 0.33 0.68 -0.51 4.44 4.88 3d47H1 PRO 155 HB2 -0.20 -0.26 0.03 -0.04 2.28 1.80 3d47H1 PRO 155 HB3 0.32 0.37 0.25 -0.04 2.02 2.92 3d47H1 PRO 155 HG2 -0.09 0.00 0.02 -0.04 2.03 1.92 3d47H1 PRO 155 HG3 0.02 0.09 -0.13 -0.04 2.03 1.97 3d47H1 PRO 155 HD2 -0.24 -0.00 0.17 -0.04 3.68 3.57 3d47H1 PRO 155 HD3 -0.10 0.21 0.12 -0.04 3.65 3.84 3d47H1 VAL 156 H -0.38 0.72 0.29 -0.55 8.24 8.33 3d47H1 VAL 156 HA -0.16 0.04 0.38 -0.75 4.13 3.64 3d47H1 VAL 156 HB -0.65 0.03 0.07 -0.04 2.12 1.53 3d47H1 VAL 156 HG13 -0.32 0.01 -0.21 -0.04 0.97 0.41 3d47H1 VAL 156 HG23 -0.96 -0.02 -0.09 -0.04 0.95 -0.17 3d47H1 TYR 157 H 0.69 0.14 -0.15 -0.55 8.29 8.41 3d47H1 TYR 157 HA -0.04 0.23 0.32 -0.75 4.56 4.32 3d47H1 TYR 157 HB2 -0.09 0.14 0.02 -0.04 3.06 3.09 3d47H1 TYR 157 HB3 -0.04 -0.11 0.13 -0.04 2.98 2.91 3d47H1 TYR 157 HD2 -0.07 -0.01 -0.21 -0.04 7.15 6.82 3d47H1 TYR 157 HE2 -0.03 -0.00 -0.19 -0.04 6.85 6.59 3d47H1 LYS 158 H -0.42 0.31 -0.43 -0.55 8.42 7.33 3d47H1 LYS 158 HA -0.24 0.04 0.63 -0.75 4.32 3.99 3d47H1 LYS 158 HB2 -0.32 0.13 0.09 -0.04 1.87 1.73 3d47H1 LYS 158 HB3 -0.22 0.01 0.01 -0.04 1.79 1.56 3d47H1 LYS 158 HG2 -0.56 -0.03 -0.02 -0.04 1.46 0.81 3d47H1 LYS 158 HG3 -1.38 -0.04 -0.04 -0.04 1.46 -0.05 3d47H1 LYS 158 HD2 -0.25 0.04 0.02 -0.04 1.69 1.46 3d47H1 LYS 158 HD3 -0.18 0.01 -0.00 -0.04 1.68 1.47 3d47H1 LYS 158 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.82 3d47H1 LYS 158 HE3 -0.15 0.00 -0.04 -0.04 2.99 2.76 3d47H1 LEU 159 H -0.11 0.37 -0.09 -0.55 8.37 7.99 3d47H1 LEU 159 HA -0.01 0.06 0.41 -0.75 4.35 4.05 3d47H1 LEU 159 HB2 0.02 0.12 0.13 -0.04 1.64 1.87 3d47H1 LEU 159 HB3 0.20 -0.06 0.01 -0.04 1.64 1.75 3d47H1 LEU 159 HG -0.10 0.09 -0.11 -0.04 1.64 1.49 3d47H1 LEU 159 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3d47H1 LEU 159 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.71 3d47H1 LEU 160 H -0.05 0.32 -0.34 -0.55 8.37 7.76 3d47H1 LEU 160 HA -0.00 0.03 0.46 -0.75 4.35 4.09 3d47H1 LEU 160 HB2 -0.04 0.15 0.00 -0.04 1.64 1.72 3d47H1 LEU 160 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 3d47H1 LEU 160 HG -0.23 0.14 -0.07 -0.04 1.64 1.44 3d47H1 LEU 160 HD13 -0.19 0.02 -0.11 -0.04 0.93 0.60 3d47H1 LEU 160 HD23 -0.40 -0.03 -0.07 -0.04 0.89 0.35 3d47H1 GLY 161 H -0.00 0.22 -0.49 -0.55 8.43 7.61 3d47H1 GLY 161 HA2 0.02 -0.03 0.25 -0.51 4.01 3.74 3d47H1 GLY 161 HA3 0.03 0.19 0.94 -0.51 4.01 4.66 3d47H1 GLY 162 H 0.02 0.14 0.12 -0.55 8.43 8.17 3d47H1 GLY 162 HA2 0.10 -0.11 0.34 -0.51 4.01 3.83 3d47H1 GLY 162 HA3 0.05 0.12 0.50 -0.51 4.01 4.17 3d47H1 ALA 163 H 0.21 0.00 0.08 -0.55 8.40 8.15 3d47H1 ALA 163 HA -0.02 0.23 0.43 -0.75 4.34 4.22 3d47H1 ALA 163 HB3 -0.13 0.01 0.07 -0.04 1.41 1.33 3d47H1 VAL 164 H -0.05 0.68 0.33 -0.55 8.24 8.66 3d47H1 VAL 164 HA -0.00 0.14 0.81 -0.75 4.13 4.32 3d47H1 VAL 164 HB 0.01 -0.08 0.08 -0.04 2.12 2.08 3d47H1 VAL 164 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 3d47H1 VAL 164 HG23 -0.00 0.00 -0.46 -0.04 0.95 0.45 3d47H1 ARG 165 H -0.08 0.25 0.00 -0.55 8.46 8.08 3d47H1 ARG 165 HA -0.05 0.08 0.56 -0.75 4.34 4.17 3d47H1 ARG 165 HB2 -0.06 -0.04 0.13 -0.04 1.90 1.89 3d47H1 ARG 165 HB3 -0.04 0.15 -0.06 -0.04 1.80 1.81 3d47H1 ARG 165 HG2 -0.10 0.05 -0.02 -0.04 1.67 1.56 3d47H1 ARG 165 HG3 -0.13 -0.13 -0.21 -0.04 1.67 1.16 3d47H1 ARG 165 HD2 -0.11 -0.06 -0.07 -0.04 3.22 2.94 3d47H1 ARG 165 HD3 -0.07 0.13 0.08 -0.04 3.22 3.31 3d47H1 ASP 166 H -0.08 0.18 0.13 -0.55 8.40 8.08 3d47H1 ASP 166 HA -0.22 0.10 0.56 -0.75 4.63 4.31 3d47H1 ASP 166 HB2 -0.07 0.04 0.09 -0.04 2.71 2.74 3d47H1 ASP 166 HB3 -0.17 -0.06 0.10 -0.04 2.70 2.53 3d47H1 GLU 167 H -0.13 0.24 -0.09 -0.55 8.60 8.07 3d47H1 GLU 167 HA -0.21 0.14 0.71 -0.75 4.29 4.18 3d47H1 GLU 167 HB2 -0.03 0.02 -0.23 -0.04 2.09 1.80 3d47H1 GLU 167 HB3 -0.04 -0.05 -0.19 -0.04 1.99 1.67 3d47H1 GLU 167 HG2 -0.04 -0.12 -0.11 -0.04 2.34 2.03 3d47H1 GLU 167 HG3 -0.04 0.07 -0.25 -0.04 2.34 2.08 3d47H1 ILE 168 H -0.10 0.58 0.23 -0.55 8.25 8.41 3d47H1 ILE 168 HA -0.17 0.24 0.77 -0.75 4.18 4.26 3d47H1 ILE 168 HB -0.15 -0.12 0.08 -0.04 1.89 1.66 3d47H1 ILE 168 HG12 -0.20 0.12 -0.15 -0.04 1.49 1.22 3d47H1 ILE 168 HG13 -0.20 -0.02 -0.13 -0.04 1.21 0.82 3d47H1 ILE 168 HG23 -0.76 0.02 -0.26 -0.04 0.93 -0.12 3d47H1 ILE 168 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.61 3d47H1 GLN 169 H -0.11 0.29 0.17 -0.55 8.47 8.28 3d47H1 GLN 169 HA 0.03 0.24 0.97 -0.75 4.36 4.86 3d47H1 GLN 169 HB2 -0.00 0.06 0.08 -0.04 2.15 2.24 3d47H1 GLN 169 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.03 3d47H1 GLN 169 HG2 0.02 0.01 0.20 -0.04 2.40 2.59 3d47H1 GLN 169 HG3 0.13 -0.09 0.26 -0.04 2.39 2.65 3d47H1 GLN 169 HE21 0.16 -0.07 0.01 -0.04 6.97 7.03 3d47H1 GLN 169 HE22 0.29 0.28 0.04 -0.04 7.69 8.27 3d47H1 PHE 170 H 0.28 0.66 0.33 -0.55 8.34 9.06 3d47H1 PHE 170 HA 0.20 0.31 1.10 -0.75 4.62 5.48 3d47H1 PHE 170 HB2 0.26 -0.01 -0.08 -0.04 3.15 3.28 3d47H1 PHE 170 HB3 0.28 0.04 -0.07 -0.04 3.06 3.27 3d47H1 PHE 170 HD2 0.04 0.08 -0.53 -0.04 7.28 6.84 3d47H1 PHE 170 HE2 0.05 -0.02 -0.19 -0.04 7.38 7.18 3d47H1 PHE 170 HZ -0.63 -0.05 -0.19 -0.04 7.32 6.41 3d47H1 TYR 171 H 0.16 0.47 0.38 -0.55 8.29 8.75 3d47H1 TYR 171 HA 0.09 0.01 0.83 -0.75 4.56 4.74 3d47H1 TYR 171 HB2 -0.03 -0.00 -0.17 -0.04 3.06 2.81 3d47H1 TYR 171 HB3 0.09 0.06 -0.14 -0.04 2.98 2.95 3d47H1 TYR 171 HD2 0.30 0.07 -0.40 -0.04 7.15 7.09 3d47H1 TYR 171 HE2 0.41 0.00 -0.30 -0.04 6.85 6.92 3d47H1 ALA 172 H 0.02 0.70 0.35 -0.55 8.40 8.92 3d47H1 ALA 172 HA -0.25 0.26 1.28 -0.75 4.34 4.88 3d47H1 ALA 172 HB3 -0.93 0.00 0.01 -0.04 1.41 0.45 3d47H1 THR 173 H -0.13 0.57 0.42 -0.55 8.28 8.59 3d47H1 THR 173 HA 0.01 0.28 1.01 -0.75 4.39 4.93 3d47H1 THR 173 HB 0.03 -0.13 0.21 -0.04 4.32 4.39 3d47H1 THR 173 HG23 0.25 0.01 -0.12 -0.04 1.22 1.32 3d47H1 GLY 174 H -0.29 0.87 0.41 -0.55 8.43 8.88 3d47H1 GLY 174 HA2 -2.76 0.04 0.37 -0.51 4.01 1.15 3d47H1 GLY 174 HA3 -1.08 0.01 0.46 -0.51 4.01 2.89 3d47H1 ALA 175 H -0.90 0.12 0.11 -0.55 8.40 7.18 3d47H1 ALA 175 HA -0.06 0.19 0.61 -0.75 4.34 4.34 3d47H1 ALA 175 HB3 0.11 0.02 0.13 -0.04 1.41 1.63 3d47H1 ARG 176 H -0.28 0.02 -0.51 -0.55 8.46 7.14 3d47H1 ARG 176 HA -0.07 0.28 1.01 -0.75 4.34 4.81 3d47H1 ARG 176 HB2 -0.13 0.09 0.13 -0.04 1.90 1.95 3d47H1 ARG 176 HB3 -0.07 -0.15 0.15 -0.04 1.80 1.69 3d47H1 ARG 176 HG2 -0.09 -0.14 -0.36 -0.04 1.67 1.04 3d47H1 ARG 176 HG3 -0.06 0.14 -0.05 -0.04 1.67 1.66 3d47H1 ARG 176 HD2 -0.04 0.31 0.04 -0.04 3.22 3.49 3d47H1 ARG 176 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 3d47H1 PRO 177 HA 0.10 0.05 0.39 -0.51 4.44 4.47 3d47H1 PRO 177 HB2 0.10 0.07 -0.01 -0.04 2.28 2.41 3d47H1 PRO 177 HB3 0.32 0.09 0.06 -0.04 2.02 2.45 3d47H1 PRO 177 HG2 0.03 0.10 -0.04 -0.04 2.03 2.09 3d47H1 PRO 177 HG3 0.00 0.04 -0.17 -0.04 2.03 1.86 3d47H1 PRO 177 HD2 -0.02 0.15 0.03 -0.04 3.68 3.80 3d47H1 PRO 177 HD3 -0.06 0.12 -0.48 -0.04 3.65 3.18 3d47H1 ASP 178 H -0.06 0.13 -0.25 -0.55 8.40 7.67 3d47H1 ASP 178 HA -0.25 0.18 0.37 -0.75 4.63 4.17 3d47H1 ASP 178 HB2 -0.10 0.07 -0.02 -0.04 2.71 2.62 3d47H1 ASP 178 HB3 -0.09 0.05 0.04 -0.04 2.70 2.66 3d47H1 LEU 179 H -0.07 0.13 -0.23 -0.55 8.37 7.65 3d47H1 LEU 179 HA -0.05 0.07 0.44 -0.75 4.35 4.06 3d47H1 LEU 179 HB2 -0.04 0.16 0.14 -0.04 1.64 1.85 3d47H1 LEU 179 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 3d47H1 LEU 179 HG -0.05 -0.09 0.04 -0.04 1.64 1.50 3d47H1 LEU 179 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 3d47H1 LEU 179 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.80 3d47H1 ALA 180 H -0.02 0.35 -0.26 -0.55 8.40 7.92 3d47H1 ALA 180 HA 0.26 -0.01 0.35 -0.75 4.34 4.18 3d47H1 ALA 180 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 3d47H1 LYS 181 H -0.23 0.47 -0.32 -0.55 8.42 7.78 3d47H1 LYS 181 HA -0.20 0.13 0.33 -0.75 4.32 3.83 3d47H1 LYS 181 HB2 -1.08 0.07 0.13 -0.04 1.87 0.95 3d47H1 LYS 181 HB3 -0.38 0.09 0.12 -0.04 1.79 1.58 3d47H1 LYS 181 HG2 -0.97 -0.00 0.03 -0.04 1.46 0.47 3d47H1 LYS 181 HG3 -0.60 0.06 0.07 -0.04 1.46 0.95 3d47H1 LYS 181 HD2 -0.20 -0.04 -0.19 -0.04 1.69 1.22 3d47H1 LYS 181 HD3 -0.16 -0.03 -0.08 -0.04 1.68 1.37 3d47H1 LYS 181 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.76 3d47H1 LYS 181 HE3 -0.07 -0.00 0.02 -0.04 2.99 2.90 3d47H1 GLU 182 H -0.11 0.32 -0.20 -0.55 8.60 8.07 3d47H1 GLU 182 HA -0.08 0.09 0.47 -0.75 4.29 4.02 3d47H1 GLU 182 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.04 3d47H1 GLU 182 HB3 -0.08 0.01 0.10 -0.04 1.99 1.97 3d47H1 GLU 182 HG2 -0.05 0.13 0.21 -0.04 2.34 2.59 3d47H1 GLU 182 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.15 3d47H1 MET 183 H 0.03 0.30 -0.48 -0.55 8.47 7.76 3d47H1 MET 183 HA -0.06 0.05 0.58 -0.75 4.52 4.33 3d47H1 MET 183 HB2 0.22 0.08 0.10 -0.04 2.15 2.51 3d47H1 MET 183 HB3 -0.08 -0.15 0.03 -0.04 2.03 1.79 3d47H1 MET 183 HG2 -0.00 -0.05 -0.02 -0.04 2.63 2.52 3d47H1 MET 183 HG3 0.04 0.23 -0.04 -0.04 2.56 2.76 3d47H1 MET 183 HE3 0.11 0.03 -0.37 -0.04 2.10 1.83 3d47H1 GLY 184 H -0.03 0.42 -0.38 -0.55 8.43 7.89 3d47H1 GLY 184 HA2 -0.08 0.07 0.20 -0.51 4.01 3.69 3d47H1 GLY 184 HA3 -0.20 0.02 0.57 -0.51 4.01 3.89 3d47H1 PHE 185 H 0.09 0.29 -0.03 -0.55 8.34 8.14 3d47H1 PHE 185 HA 0.03 0.13 0.50 -0.75 4.62 4.53 3d47H1 PHE 185 HB2 0.19 0.04 -0.07 -0.04 3.15 3.26 3d47H1 PHE 185 HB3 0.10 -0.09 0.12 -0.04 3.06 3.15 3d47H1 PHE 185 HD2 0.06 0.13 -0.24 -0.04 7.28 7.19 3d47H1 PHE 185 HE2 -0.18 -0.02 -0.16 -0.04 7.38 6.98 3d47H1 PHE 185 HZ -0.67 -0.04 -0.12 -0.04 7.32 6.45 3d47H1 ILE 186 H 0.09 0.56 0.43 -0.55 8.25 8.78 3d47H1 ILE 186 HA -0.23 0.20 0.70 -0.75 4.18 4.09 3d47H1 ILE 186 HB -0.97 -0.00 0.12 -0.04 1.89 0.99 3d47H1 ILE 186 HG12 -0.06 0.17 -0.13 -0.04 1.49 1.42 3d47H1 ILE 186 HG13 -0.68 -0.07 -0.33 -0.04 1.21 0.08 3d47H1 ILE 186 HG23 -0.18 0.03 0.05 -0.04 0.93 0.79 3d47H1 ILE 186 HD13 -0.26 -0.02 -0.21 -0.04 0.88 0.34 3d47H1 GLY 187 H -0.17 0.13 0.12 -0.55 8.43 7.96 3d47H1 GLY 187 HA2 -2.09 0.19 0.46 -0.51 4.01 2.06 3d47H1 GLY 187 HA3 -0.51 -0.01 0.36 -0.51 4.01 3.34 3d47H1 GLY 188 H -0.40 0.94 0.31 -0.55 8.43 8.73 3d47H1 GLY 188 HA2 0.03 0.20 1.04 -0.51 4.01 4.76 3d47H1 GLY 188 HA3 0.12 -0.05 0.37 -0.51 4.01 3.94 3d47H1 LYS 189 H 0.05 0.57 0.25 -0.55 8.42 8.74 3d47H1 LYS 189 HA -0.15 0.19 0.93 -0.75 4.32 4.53 3d47H1 LYS 189 HB2 -0.13 0.00 -0.17 -0.04 1.87 1.53 3d47H1 LYS 189 HB3 0.20 -0.10 0.00 -0.04 1.79 1.85 3d47H1 LYS 189 HG2 0.14 -0.02 -0.41 -0.04 1.46 1.13 3d47H1 LYS 189 HG3 -0.06 0.02 -0.46 -0.04 1.46 0.92 3d47H1 LYS 189 HD2 0.37 -0.06 -0.30 -0.04 1.69 1.66 3d47H1 LYS 189 HD3 0.33 0.05 -0.24 -0.04 1.68 1.77 3d47H1 LYS 189 HE2 0.50 0.00 -0.17 -0.04 2.99 3.28 3d47H1 LYS 189 HE3 0.34 -0.04 -0.17 -0.04 2.99 3.08 3d47H1 MET 190 H -0.03 0.67 0.38 -0.55 8.47 8.94 3d47H1 MET 190 HA 0.01 0.23 0.93 -0.75 4.52 4.94 3d47H1 MET 190 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 3d47H1 MET 190 HB3 0.07 0.07 0.10 -0.04 2.03 2.23 3d47H1 MET 190 HG2 -0.00 0.03 -0.01 -0.04 2.63 2.61 3d47H1 MET 190 HG3 -0.01 -0.06 -0.13 -0.04 2.56 2.32 3d47H1 MET 190 HE3 -0.00 0.02 0.04 -0.04 2.10 2.12 3d47H1 PRO 191 HA 0.12 0.07 0.74 -0.51 4.44 4.87 3d47H1 PRO 191 HB2 -0.02 0.15 0.02 -0.04 2.28 2.39 3d47H1 PRO 191 HB3 0.25 -0.08 0.03 -0.04 2.02 2.18 3d47H1 PRO 191 HG2 -0.08 0.10 0.01 -0.04 2.03 2.01 3d47H1 PRO 191 HG3 0.50 0.02 -0.02 -0.04 2.03 2.49 3d47H1 PRO 191 HD2 0.16 0.12 0.14 -0.04 3.68 4.06 3d47H1 PRO 191 HD3 0.28 0.06 0.06 -0.04 3.65 4.00 3d47H1 THR 192 H 0.06 0.47 0.36 -0.55 8.28 8.62 3d47H1 THR 192 HA 0.05 0.09 0.67 -0.75 4.39 4.45 3d47H1 THR 192 HB 0.17 -0.05 0.14 -0.04 4.32 4.54 3d47H1 THR 192 HG23 0.15 0.03 -0.05 -0.04 1.22 1.30 3d47H1 HIS 193 H 0.08 0.04 0.24 -0.55 8.41 8.22 3d47H1 HIS 193 HA -0.14 0.28 1.08 -0.75 4.63 5.09 3d47H1 HIS 193 HB2 -0.51 -0.11 0.08 -0.04 3.26 2.68 3d47H1 HIS 193 HB3 -0.60 0.04 0.17 -0.04 3.20 2.78 3d47H1 HIS 193 HD2 0.07 -0.06 0.02 -0.04 6.97 6.96 3d47H1 HIS 193 HE1 0.12 0.00 0.00 -0.04 7.75 7.83 3d47H1 TRP 194 H 0.15 0.04 0.15 -0.55 7.97 7.77 3d47H1 TRP 194 HA 0.12 0.22 0.92 -0.75 4.62 5.13 3d47H1 TRP 194 HB2 0.15 0.05 0.06 -0.04 3.23 3.45 3d47H1 TRP 194 HB3 0.05 -0.05 0.09 -0.04 3.23 3.28 3d47H1 TRP 194 HD1 0.14 -0.00 0.03 -0.04 7.22 7.35 3d47H1 TRP 194 HE1 0.05 0.04 -0.07 -0.04 10.20 10.18 3d47H1 TRP 194 HE3 0.12 -0.08 0.03 -0.04 7.59 7.62 3d47H1 TRP 194 HZ2 -0.15 0.00 -0.03 -0.04 7.44 7.21 3d47H1 TRP 194 HZ3 0.17 -0.02 -0.02 -0.04 7.13 7.21 3d47H1 TRP 194 HH2 -0.17 -0.02 -0.02 -0.04 7.19 6.93 3d47H1 GLY 195 H -0.09 0.12 0.09 -0.55 8.43 8.01 3d47H1 GLY 195 HA2 -0.18 0.29 0.84 -0.51 4.01 4.46 3d47H1 GLY 195 HA3 -0.05 0.11 0.28 -0.51 4.01 3.84 3d47H1 PRO 196 HA -0.77 0.05 0.42 -0.51 4.44 3.62 3d47H1 PRO 196 HB2 -0.07 0.07 0.08 -0.04 2.28 2.32 3d47H1 PRO 196 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 3d47H1 PRO 196 HG2 -0.11 0.11 0.12 -0.04 2.03 2.11 3d47H1 PRO 196 HG3 -0.37 -0.11 0.15 -0.04 2.03 1.65 3d47H1 PRO 196 HD2 -0.08 0.21 0.24 -0.04 3.68 4.02 3d47H1 PRO 196 HD3 -0.34 0.22 0.20 -0.04 3.65 3.70 3d47H1 HIS 197 H 0.22 0.16 -0.22 -0.55 8.41 8.03 3d47H1 HIS 197 HA -0.02 0.09 0.42 -0.75 4.63 4.37 3d47H1 HIS 197 HB2 -0.00 0.06 0.08 -0.04 3.26 3.36 3d47H1 HIS 197 HB3 -0.05 0.01 0.09 -0.04 3.20 3.21 3d47H1 HIS 197 HD2 0.08 0.03 -0.10 -0.04 6.97 6.93 3d47H1 HIS 197 HE1 -0.02 0.03 -0.18 -0.04 7.75 7.54 3d47H1 ASP 198 H -0.37 0.51 -0.45 -0.55 8.40 7.54 3d47H1 ASP 198 HA -0.04 0.15 0.60 -0.75 4.63 4.58 3d47H1 ASP 198 HB2 0.05 0.24 0.10 -0.04 2.71 3.05 3d47H1 ASP 198 HB3 0.00 -0.11 0.10 -0.04 2.70 2.65 3d47H1 GLY 199 H 0.03 0.46 -0.25 -0.55 8.43 8.13 3d47H1 GLY 199 HA2 0.16 0.10 0.32 -0.51 4.01 4.08 3d47H1 GLY 199 HA3 0.06 0.02 0.35 -0.51 4.01 3.92 3d47H1 ASP 200 H 0.04 0.19 0.19 -0.55 8.40 8.27 3d47H1 ASP 200 HA 0.02 0.08 0.43 -0.75 4.63 4.41 3d47H1 ASP 200 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 3d47H1 ASP 200 HB3 -0.00 0.06 0.08 -0.04 2.70 2.79 3d47H1 ALA 201 H -0.03 0.20 -0.07 -0.55 8.40 7.95 3d47H1 ALA 201 HA -0.10 0.06 0.42 -0.75 4.34 3.97 3d47H1 ALA 201 HB3 -0.16 0.06 0.09 -0.04 1.41 1.36 3d47H1 GLY 202 H -0.01 0.43 -0.44 -0.55 8.43 7.86 3d47H1 GLY 202 HA2 -0.28 0.03 0.35 -0.51 4.01 3.61 3d47H1 GLY 202 HA3 0.22 0.04 0.12 -0.51 4.01 3.88 3d47H1 ILE 203 H 0.09 0.35 -0.31 -0.55 8.25 7.83 3d47H1 ILE 203 HA 0.06 0.03 0.38 -0.75 4.18 3.90 3d47H1 ILE 203 HB -0.02 0.09 0.11 -0.04 1.89 2.03 3d47H1 ILE 203 HG12 -0.51 -0.02 -0.08 -0.04 1.49 0.85 3d47H1 ILE 203 HG13 -0.11 0.09 -0.06 -0.04 1.21 1.09 3d47H1 ILE 203 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 3d47H1 ILE 203 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.45 3d47H1 ARG 204 H -0.01 0.61 -0.08 -0.55 8.46 8.43 3d47H1 ARG 204 HA 0.03 0.05 0.37 -0.75 4.34 4.04 3d47H1 ARG 204 HB2 -0.01 0.02 0.12 -0.04 1.90 1.98 3d47H1 ARG 204 HB3 -0.05 0.07 0.18 -0.04 1.80 1.96 3d47H1 ARG 204 HG2 -0.02 -0.00 -0.19 -0.04 1.67 1.41 3d47H1 ARG 204 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 3d47H1 ARG 204 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3d47H1 ARG 204 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3d47H1 LYS 205 H -0.07 0.54 -0.20 -0.55 8.42 8.13 3d47H1 LYS 205 HA 0.01 0.05 0.48 -0.75 4.32 4.10 3d47H1 LYS 205 HB2 -0.31 0.06 0.15 -0.04 1.87 1.72 3d47H1 LYS 205 HB3 0.12 -0.02 -0.00 -0.04 1.79 1.84 3d47H1 LYS 205 HG2 -0.14 -0.03 0.02 -0.04 1.46 1.27 3d47H1 LYS 205 HG3 -0.27 0.11 0.07 -0.04 1.46 1.33 3d47H1 LYS 205 HD2 -0.56 -0.00 -0.02 -0.04 1.69 1.06 3d47H1 LYS 205 HD3 -0.44 -0.03 -0.02 -0.04 1.68 1.15 3d47H1 LYS 205 HE2 -0.72 0.01 -0.27 -0.04 2.99 1.96 3d47H1 LYS 205 HE3 -2.08 -0.02 -0.10 -0.04 2.99 0.74 3d47H1 ASP 206 H 0.23 0.56 -0.03 -0.55 8.40 8.62 3d47H1 ASP 206 HA 0.26 0.06 0.57 -0.75 4.63 4.77 3d47H1 ASP 206 HB2 0.25 0.13 0.18 -0.04 2.71 3.22 3d47H1 ASP 206 HB3 0.20 0.01 0.05 -0.04 2.70 2.92 3d47H1 ALA 207 H 0.11 0.62 -0.18 -0.55 8.40 8.40 3d47H1 ALA 207 HA 0.10 0.04 0.42 -0.75 4.34 4.15 3d47H1 ALA 207 HB3 0.14 0.04 0.02 -0.04 1.41 1.57 3d47H1 ALA 208 H 0.04 0.47 -0.21 -0.55 8.40 8.16 3d47H1 ALA 208 HA -0.09 0.02 0.47 -0.75 4.34 3.99 3d47H1 ALA 208 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 3d47H1 MET 209 H 0.05 0.39 -0.29 -0.55 8.47 8.08 3d47H1 MET 209 HA 0.01 -0.01 0.45 -0.75 4.52 4.22 3d47H1 MET 209 HB2 0.12 0.00 0.17 -0.04 2.15 2.40 3d47H1 MET 209 HB3 0.11 0.21 0.22 -0.04 2.03 2.53 3d47H1 MET 209 HG2 0.06 -0.00 -0.20 -0.04 2.63 2.45 3d47H1 MET 209 HG3 0.08 -0.05 0.07 -0.04 2.56 2.62 3d47H1 MET 209 HE3 0.13 0.02 -0.03 -0.04 2.10 2.18 3d47H1 VAL 210 H -0.03 0.38 -0.24 -0.55 8.24 7.80 3d47H1 VAL 210 HA -0.04 0.02 0.42 -0.75 4.13 3.78 3d47H1 VAL 210 HB -0.05 0.14 0.16 -0.04 2.12 2.33 3d47H1 VAL 210 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 3d47H1 VAL 210 HG23 0.04 0.04 0.01 -0.04 0.95 0.99 3d47H1 ALA 211 H -0.48 0.56 -0.07 -0.55 8.40 7.86 3d47H1 ALA 211 HA -0.99 0.06 0.39 -0.75 4.34 3.04 3d47H1 ALA 211 HB3 -0.90 0.03 0.11 -0.04 1.41 0.61 3d47H1 ASP 212 H -0.17 0.59 -0.24 -0.55 8.40 8.03 3d47H1 ASP 212 HA -0.08 -0.01 0.44 -0.75 4.63 4.23 3d47H1 ASP 212 HB2 -0.05 0.01 0.14 -0.04 2.71 2.77 3d47H1 ASP 212 HB3 -0.05 0.17 0.20 -0.04 2.70 2.98 3d47H1 MET 213 H -0.06 0.51 -0.10 -0.55 8.47 8.27 3d47H1 MET 213 HA -0.03 -0.06 0.52 -0.75 4.52 4.20 3d47H1 MET 213 HB2 -0.01 0.17 0.16 -0.04 2.15 2.43 3d47H1 MET 213 HB3 0.03 -0.04 0.03 -0.04 2.03 2.02 3d47H1 MET 213 HG2 -0.01 0.10 0.10 -0.04 2.63 2.77 3d47H1 MET 213 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 3d47H1 MET 213 HE3 -0.02 0.03 0.06 -0.04 2.10 2.14 3d47H1 ARG 214 H -0.07 0.48 -0.26 -0.55 8.46 8.05 3d47H1 ARG 214 HA 0.06 0.14 0.46 -0.75 4.34 4.24 3d47H1 ARG 214 HB2 0.05 0.05 0.08 -0.04 1.90 2.03 3d47H1 ARG 214 HB3 -0.04 0.05 0.16 -0.04 1.80 1.92 3d47H1 ARG 214 HG2 0.20 -0.04 -0.01 -0.04 1.67 1.78 3d47H1 ARG 214 HG3 0.09 -0.08 -0.27 -0.04 1.67 1.37 3d47H1 ARG 214 HD2 0.10 -0.12 -0.09 -0.04 3.22 3.07 3d47H1 ARG 214 HD3 0.09 0.09 0.10 -0.04 3.22 3.46 3d47H1 GLU 215 H -0.04 0.40 -0.22 -0.55 8.60 8.19 3d47H1 GLU 215 HA 0.01 0.02 0.45 -0.75 4.29 4.02 3d47H1 GLU 215 HB2 -0.02 0.06 0.15 -0.04 2.09 2.23 3d47H1 GLU 215 HB3 -0.03 0.11 0.19 -0.04 1.99 2.23 3d47H1 GLU 215 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.22 3d47H1 GLU 215 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 3d47H1 LYS 216 H -0.03 0.41 -0.04 -0.55 8.42 8.20 3d47H1 LYS 216 HA -0.04 0.02 0.44 -0.75 4.32 3.99 3d47H1 LYS 216 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 3d47H1 LYS 216 HB3 -0.07 -0.07 0.01 -0.04 1.79 1.62 3d47H1 LYS 216 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 3d47H1 LYS 216 HG3 -0.03 0.19 0.09 -0.04 1.46 1.67 3d47H1 LYS 216 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 3d47H1 LYS 216 HD3 -0.05 -0.08 0.00 -0.04 1.68 1.52 3d47H1 LYS 216 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3d47H1 LYS 216 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 3d47H1 CYS 217 H -0.03 0.62 -0.11 -0.55 8.50 8.44 3d47H1 CYS 217 HA -0.17 0.07 0.67 -0.75 4.58 4.40 3d47H1 CYS 217 HB2 0.09 0.22 0.03 -0.04 2.97 3.27 3d47H1 CYS 217 HB3 -0.27 -0.08 0.02 -0.04 2.97 2.60 3d47H1 GLY 218 H 0.01 0.33 -0.23 -0.55 8.43 8.00 3d47H1 GLY 218 HA2 0.03 0.02 0.33 -0.51 4.01 3.87 3d47H1 GLY 218 HA3 0.03 0.07 0.75 -0.51 4.01 4.35 3d47H1 PRO 219 HA 0.09 0.24 0.64 -0.51 4.44 4.90 3d47H1 PRO 219 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 3d47H1 PRO 219 HB3 0.06 0.02 0.08 -0.04 2.02 2.13 3d47H1 PRO 219 HG2 0.05 0.00 0.08 -0.04 2.03 2.12 3d47H1 PRO 219 HG3 0.04 -0.00 0.08 -0.04 2.03 2.10 3d47H1 PRO 219 HD2 0.04 0.08 0.26 -0.04 3.68 4.01 3d47H1 PRO 219 HD3 0.04 0.12 0.18 -0.04 3.65 3.94 3d47H1 ASP 220 H 0.08 0.06 -0.04 -0.55 8.40 7.96 3d47H1 ASP 220 HA 0.14 0.20 0.76 -0.75 4.63 4.98 3d47H1 ASP 220 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 3d47H1 ASP 220 HB3 0.04 0.00 0.07 -0.04 2.70 2.78 3d47H1 PHE 221 H 0.20 0.09 -0.26 -0.55 8.34 7.82 3d47H1 PHE 221 HA -0.18 0.17 0.55 -0.75 4.62 4.41 3d47H1 PHE 221 HB2 -0.05 0.02 0.04 -0.04 3.15 3.12 3d47H1 PHE 221 HB3 -0.01 0.06 -0.07 -0.04 3.06 2.99 3d47H1 PHE 221 HD2 -0.05 0.06 -0.20 -0.04 7.28 7.04 3d47H1 PHE 221 HE2 0.00 -0.02 -0.29 -0.04 7.38 7.03 3d47H1 PHE 221 HZ 0.00 -0.11 -0.35 -0.04 7.32 6.82 3d47H1 TRP 222 H -0.69 0.50 0.43 -0.55 7.97 7.66 3d47H1 TRP 222 HA -0.21 0.22 0.54 -0.75 4.62 4.41 3d47H1 TRP 222 HB2 -0.50 -0.20 0.04 -0.04 3.23 2.53 3d47H1 TRP 222 HB3 -0.40 -0.05 -0.01 -0.04 3.23 2.73 3d47H1 TRP 222 HD1 -0.13 0.10 -0.20 -0.04 7.22 6.96 3d47H1 TRP 222 HE1 -0.07 -0.01 0.03 -0.04 10.20 10.10 3d47H1 TRP 222 HE3 -0.53 -0.13 -0.19 -0.04 7.59 6.70 3d47H1 TRP 222 HZ2 -0.06 -0.00 -0.02 -0.04 7.44 7.32 3d47H1 TRP 222 HZ3 -1.62 -0.06 -0.17 -0.04 7.13 5.23 3d47H1 TRP 222 HH2 -0.17 -0.00 -0.10 -0.04 7.19 6.88 3d47H1 LEU 223 H -0.05 0.31 0.29 -0.55 8.37 8.36 3d47H1 LEU 223 HA -0.13 0.29 1.04 -0.75 4.35 4.80 3d47H1 LEU 223 HB2 -0.00 0.10 0.12 -0.04 1.64 1.81 3d47H1 LEU 223 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 3d47H1 LEU 223 HG 0.13 0.18 -0.28 -0.04 1.64 1.62 3d47H1 LEU 223 HD13 0.05 0.01 -0.21 -0.04 0.93 0.74 3d47H1 LEU 223 HD23 0.14 0.00 0.00 -0.04 0.89 0.99 3d47H1 MET 224 H -0.25 0.52 0.42 -0.55 8.47 8.61 3d47H1 MET 224 HA -0.44 0.19 0.91 -0.75 4.52 4.43 3d47H1 MET 224 HB2 -0.77 -0.11 -0.11 -0.04 2.15 1.13 3d47H1 MET 224 HB3 -1.35 0.01 -0.00 -0.04 2.03 0.65 3d47H1 MET 224 HG2 -3.74 -0.01 -0.22 -0.04 2.63 -1.39 3d47H1 MET 224 HG3 -1.37 0.01 -0.12 -0.04 2.56 1.04 3d47H1 MET 224 HE3 -0.89 -0.02 -0.38 -0.04 2.10 0.77 3d47H1 LEU 225 H -0.16 0.48 0.32 -0.55 8.37 8.47 3d47H1 LEU 225 HA 0.02 0.40 1.11 -0.75 4.35 5.12 3d47H1 LEU 225 HB2 0.05 -0.01 0.13 -0.04 1.64 1.77 3d47H1 LEU 225 HB3 0.10 -0.03 -0.09 -0.04 1.64 1.57 3d47H1 LEU 225 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 3d47H1 LEU 225 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.85 3d47H1 LEU 225 HD23 0.06 0.03 -0.05 -0.04 0.89 0.89 3d47H1 ASP 226 H 0.13 0.79 0.33 -0.55 8.40 9.10 3d47H1 ASP 226 HA 0.28 0.05 0.82 -0.75 4.63 5.02 3d47H1 ASP 226 HB2 0.26 0.03 -0.14 -0.04 2.71 2.83 3d47H1 ASP 226 HB3 0.25 0.01 0.01 -0.04 2.70 2.93 3d47H1 CYS 227 H 0.27 0.49 0.16 -0.55 8.50 8.87 3d47H1 CYS 227 HA 0.21 0.19 0.90 -0.75 4.58 5.13 3d47H1 CYS 227 HB2 0.19 0.06 -0.22 -0.04 2.97 2.97 3d47H1 CYS 227 HB3 0.19 -0.06 0.05 -0.04 2.97 3.11 3d47H1 TRP 228 H 0.40 -0.02 -0.05 -0.55 7.97 7.76 3d47H1 TRP 228 HA 0.19 -0.08 0.32 -0.75 4.62 4.30 3d47H1 TRP 228 HB2 0.13 -0.02 -0.07 -0.04 3.23 3.23 3d47H1 TRP 228 HB3 0.08 0.24 0.13 -0.04 3.23 3.64 3d47H1 TRP 228 HD1 0.27 -0.04 -0.02 -0.04 7.22 7.39 3d47H1 TRP 228 HE1 0.41 -0.04 -0.04 -0.04 10.20 10.48 3d47H1 TRP 228 HE3 0.04 0.04 0.13 -0.04 7.59 7.76 3d47H1 TRP 228 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 3d47H1 TRP 228 HZ3 0.06 -0.04 0.02 -0.04 7.13 7.13 3d47H1 TRP 228 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.18 3d47H1 MET 229 H 0.09 0.64 -0.10 -0.55 8.47 8.56 3d47H1 MET 229 HA -0.01 -0.04 -0.26 -0.75 4.52 3.46 3d47H1 MET 229 HB2 -0.31 0.16 0.01 -0.04 2.15 1.96 3d47H1 MET 229 HB3 -0.20 -0.11 -0.01 -0.04 2.03 1.66 3d47H1 MET 229 HG2 -0.18 0.04 -0.14 -0.04 2.63 2.31 3d47H1 MET 229 HG3 -0.54 -0.12 -0.46 -0.04 2.56 1.41 3d47H1 MET 229 HE3 -1.67 0.01 -0.06 -0.04 2.10 0.34 3d47H1 SER 230 H 0.13 0.64 -0.38 -0.55 8.46 8.31 3d47H1 SER 230 HA 0.04 0.07 0.36 -0.75 4.49 4.20 3d47H1 SER 230 HB2 0.10 -0.15 -0.21 -0.04 3.95 3.65 3d47H1 SER 230 HB3 0.19 0.18 -0.52 -0.04 3.93 3.74 3d47H1 GLN 231 H 0.05 0.54 -0.08 -0.55 8.47 8.43 3d47H1 GLN 231 HA -0.01 0.16 1.06 -0.75 4.36 4.81 3d47H1 GLN 231 HB2 0.13 0.04 0.03 -0.04 2.15 2.30 3d47H1 GLN 231 HB3 0.27 -0.19 0.12 -0.04 2.02 2.17 3d47H1 GLN 231 HG2 0.16 0.05 -0.31 -0.04 2.40 2.26 3d47H1 GLN 231 HG3 0.15 0.05 -0.04 -0.04 2.39 2.50 3d47H1 GLN 231 HE21 0.28 0.02 -0.10 -0.04 6.97 7.13 3d47H1 GLN 231 HE22 0.34 0.08 -0.08 -0.04 7.69 7.99 3d47H1 ASP 232 H 0.11 0.09 0.22 -0.55 8.40 8.27 3d47H1 ASP 232 HA -0.02 0.23 0.68 -0.75 4.63 4.76 3d47H1 ASP 232 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 3d47H1 ASP 232 HB3 -0.00 0.15 -0.03 -0.04 2.70 2.78 3d47H1 VAL 233 H -0.01 0.20 0.11 -0.55 8.24 7.99 3d47H1 VAL 233 HA -0.00 0.11 0.28 -0.75 4.13 3.77 3d47H1 VAL 233 HB 0.00 -0.03 0.10 -0.04 2.12 2.15 3d47H1 VAL 233 HG13 0.01 0.04 -0.19 -0.04 0.97 0.79 3d47H1 VAL 233 HG23 -0.04 0.03 0.05 -0.04 0.95 0.95 3d47H1 ASN 234 H 0.04 0.08 -0.11 -0.55 8.53 7.99 3d47H1 ASN 234 HA 0.03 0.18 0.39 -0.75 4.76 4.61 3d47H1 ASN 234 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 3d47H1 ASN 234 HB3 0.07 -0.08 0.07 -0.04 2.79 2.81 3d47H1 ASN 234 HD21 0.05 0.04 -0.10 -0.04 7.03 6.97 3d47H1 ASN 234 HD22 0.09 -0.06 -0.12 -0.04 7.74 7.61 3d47H1 TYR 235 H 0.18 0.03 -0.17 -0.55 8.29 7.78 3d47H1 TYR 235 HA 0.04 0.09 0.37 -0.75 4.56 4.31 3d47H1 TYR 235 HB2 0.03 -0.02 0.12 -0.04 3.06 3.16 3d47H1 TYR 235 HB3 0.04 -0.07 0.13 -0.04 2.98 3.04 3d47H1 TYR 235 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 3d47H1 TYR 235 HE2 0.08 0.13 -0.16 -0.04 6.85 6.86 3d47H1 ALA 236 H 0.15 0.52 -0.11 -0.55 8.40 8.42 3d47H1 ALA 236 HA 0.09 0.02 0.36 -0.75 4.34 4.06 3d47H1 ALA 236 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 3d47H1 THR 237 H 0.05 0.42 -0.32 -0.55 8.28 7.88 3d47H1 THR 237 HA 0.10 0.09 0.37 -0.75 4.39 4.21 3d47H1 THR 237 HB 0.03 0.07 0.17 -0.04 4.32 4.55 3d47H1 THR 237 HG23 0.07 0.02 -0.11 -0.04 1.22 1.16 3d47H1 LYS 238 H -0.03 0.45 -0.10 -0.55 8.42 8.18 3d47H1 LYS 238 HA -0.00 0.07 0.44 -0.75 4.32 4.08 3d47H1 LYS 238 HB2 -0.18 0.03 0.16 -0.04 1.87 1.85 3d47H1 LYS 238 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 3d47H1 LYS 238 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 3d47H1 LYS 238 HG3 -0.03 0.11 0.04 -0.04 1.46 1.54 3d47H1 LYS 238 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 3d47H1 LYS 238 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.46 3d47H1 LYS 238 HE2 -0.06 0.01 -0.06 -0.04 2.99 2.85 3d47H1 LYS 238 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 3d47H1 LEU 239 H -0.18 0.59 -0.10 -0.55 8.37 8.14 3d47H1 LEU 239 HA -0.07 0.00 0.36 -0.75 4.35 3.89 3d47H1 LEU 239 HB2 -0.29 -0.03 0.05 -0.04 1.64 1.33 3d47H1 LEU 239 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 3d47H1 LEU 239 HG 0.05 0.05 -0.24 -0.04 1.64 1.46 3d47H1 LEU 239 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 3d47H1 LEU 239 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.89 3d47H1 ALA 240 H 0.03 0.59 -0.18 -0.55 8.40 8.30 3d47H1 ALA 240 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 3d47H1 ALA 240 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3d47H1 HIS 241 H 0.15 0.46 -0.23 -0.55 8.41 8.24 3d47H1 HIS 241 HA -0.01 0.06 0.52 -0.75 4.63 4.44 3d47H1 HIS 241 HB2 -0.02 0.08 0.17 -0.04 3.26 3.46 3d47H1 HIS 241 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.11 3d47H1 HIS 241 HD2 -0.00 0.24 0.10 -0.04 6.97 7.26 3d47H1 HIS 241 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.65 3d47H1 ALA 242 H 0.06 0.44 -0.22 -0.55 8.40 8.13 3d47H1 ALA 242 HA 0.03 0.02 0.48 -0.75 4.34 4.12 3d47H1 ALA 242 HB3 0.05 -0.01 0.08 -0.04 1.41 1.48 3d47H1 CYS 243 H 0.04 0.36 -0.38 -0.55 8.50 7.97 3d47H1 CYS 243 HA 0.29 0.13 0.77 -0.75 4.58 5.01 3d47H1 CYS 243 HB2 0.06 0.12 0.04 -0.04 2.97 3.15 3d47H1 CYS 243 HB3 0.12 -0.07 0.04 -0.04 2.97 3.02 3d47H1 ALA 244 H -0.04 0.27 -0.26 -0.55 8.40 7.82 3d47H1 ALA 244 HA -0.06 0.03 0.42 -0.75 4.34 3.97 3d47H1 ALA 244 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 3d47H1 PRO 245 HA -0.21 0.06 0.43 -0.51 4.44 4.20 3d47H1 PRO 245 HB2 -1.16 0.04 -0.06 -0.04 2.28 1.06 3d47H1 PRO 245 HB3 -0.37 -0.02 0.08 -0.04 2.02 1.66 3d47H1 PRO 245 HG2 -0.28 0.03 0.03 -0.04 2.03 1.78 3d47H1 PRO 245 HG3 -0.19 -0.01 0.04 -0.04 2.03 1.84 3d47H1 PRO 245 HD2 -0.33 0.22 -0.36 -0.04 3.68 3.17 3d47H1 PRO 245 HD3 -0.14 0.23 0.02 -0.04 3.65 3.72 3d47H1 PHE 246 H -0.27 0.32 -0.62 -0.55 8.34 7.21 3d47H1 PHE 246 HA 0.01 0.16 0.71 -0.75 4.62 4.75 3d47H1 PHE 246 HB2 0.00 0.06 -0.04 -0.04 3.15 3.13 3d47H1 PHE 246 HB3 0.01 -0.00 0.04 -0.04 3.06 3.07 3d47H1 PHE 246 HD2 0.01 0.05 -0.02 -0.04 7.28 7.27 3d47H1 PHE 246 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 3d47H1 PHE 246 HZ 0.01 -0.06 -0.02 -0.04 7.32 7.21 3d47H1 ASN 247 H -0.02 0.48 -0.34 -0.55 8.53 8.10 3d47H1 ASN 247 HA -0.01 0.07 0.29 -0.75 4.76 4.36 3d47H1 ASN 247 HB2 0.02 -0.04 -0.08 -0.04 2.88 2.74 3d47H1 ASN 247 HB3 0.05 0.14 -0.03 -0.04 2.79 2.91 3d47H1 ASN 247 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 3d47H1 ASN 247 HD22 0.05 0.11 0.07 -0.04 7.74 7.93 3d47H1 LEU 248 H 0.03 0.17 -0.15 -0.55 8.37 7.87 3d47H1 LEU 248 HA -0.03 0.09 0.43 -0.75 4.35 4.08 3d47H1 LEU 248 HB2 0.05 0.04 -0.03 -0.04 1.64 1.66 3d47H1 LEU 248 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 3d47H1 LEU 248 HG -0.09 -0.01 -0.12 -0.04 1.64 1.39 3d47H1 LEU 248 HD13 -0.06 -0.01 -0.28 -0.04 0.93 0.54 3d47H1 LEU 248 HD23 0.03 -0.04 -0.13 -0.04 0.89 0.70 3d47H1 LYS 249 H -0.19 0.56 0.42 -0.55 8.42 8.65 3d47H1 LYS 249 HA -0.13 0.14 0.44 -0.75 4.32 4.01 3d47H1 LYS 249 HB2 -0.37 0.03 0.18 -0.04 1.87 1.66 3d47H1 LYS 249 HB3 -0.48 -0.13 0.05 -0.04 1.79 1.19 3d47H1 LYS 249 HG2 -0.05 -0.07 -0.12 -0.04 1.46 1.17 3d47H1 LYS 249 HG3 -0.41 0.08 0.05 -0.04 1.46 1.14 3d47H1 LYS 249 HD2 -1.70 0.04 -0.03 -0.04 1.69 -0.04 3d47H1 LYS 249 HD3 -0.68 -0.09 -0.12 -0.04 1.68 0.74 3d47H1 LYS 249 HE2 -2.45 -0.01 -0.08 -0.04 2.99 0.40 3d47H1 LYS 249 HE3 -0.49 -0.04 -0.09 -0.04 2.99 2.33 3d47H1 TRP 250 H -0.26 0.19 0.13 -0.55 7.97 7.47 3d47H1 TRP 250 HA -0.04 0.31 0.59 -0.75 4.62 4.73 3d47H1 TRP 250 HB2 -0.02 -0.00 -0.19 -0.04 3.23 2.98 3d47H1 TRP 250 HB3 -0.09 0.10 -0.32 -0.04 3.23 2.88 3d47H1 TRP 250 HD1 0.04 -0.07 -0.76 -0.04 7.22 6.38 3d47H1 TRP 250 HE1 0.05 -0.10 -0.24 -0.04 10.20 9.88 3d47H1 TRP 250 HE3 -0.20 0.10 -0.25 -0.04 7.59 7.20 3d47H1 TRP 250 HZ2 -0.15 -0.07 -0.22 -0.04 7.44 6.97 3d47H1 TRP 250 HZ3 -0.28 0.08 -0.19 -0.04 7.13 6.69 3d47H1 TRP 250 HH2 -0.49 0.01 -0.24 -0.04 7.19 6.43 3d47H1 ILE 251 H 0.30 0.67 0.29 -0.55 8.25 8.97 3d47H1 ILE 251 HA 0.19 0.14 0.92 -0.75 4.18 4.67 3d47H1 ILE 251 HB 0.11 0.08 -0.04 -0.04 1.89 2.00 3d47H1 ILE 251 HG12 0.17 -0.10 -0.17 -0.04 1.49 1.34 3d47H1 ILE 251 HG13 0.14 0.03 -0.00 -0.04 1.21 1.33 3d47H1 ILE 251 HG23 0.14 0.02 0.07 -0.04 0.93 1.12 3d47H1 ILE 251 HD13 0.10 0.00 -0.07 -0.04 0.88 0.86 3d47H1 GLU 252 H 0.34 0.79 0.28 -0.55 8.60 9.46 3d47H1 GLU 252 HA 0.27 0.18 1.00 -0.75 4.29 4.99 3d47H1 GLU 252 HB2 0.58 0.06 -0.13 -0.04 2.09 2.56 3d47H1 GLU 252 HB3 0.48 0.13 0.08 -0.04 1.99 2.64 3d47H1 GLU 252 HG2 0.32 -0.14 -0.31 -0.04 2.34 2.17 3d47H1 GLU 252 HG3 0.24 -0.09 -0.17 -0.04 2.34 2.28 3d47H1 GLU 253 H 0.21 0.58 0.19 -0.55 8.60 9.03 3d47H1 GLU 253 HA 0.33 0.10 0.46 -0.75 4.29 4.42 3d47H1 GLU 253 HB2 0.20 -0.04 0.05 -0.04 2.09 2.26 3d47H1 GLU 253 HB3 0.22 -0.06 0.04 -0.04 1.99 2.15 3d47H1 GLU 253 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 3d47H1 GLU 253 HG3 0.18 0.05 0.08 -0.04 2.34 2.60 3d47H1 CYS 254 H 0.26 0.22 -0.17 -0.55 8.50 8.26 3d47H1 CYS 254 HA 0.14 0.08 0.30 -0.75 4.58 4.35 3d47H1 CYS 254 HB2 0.01 0.02 -0.11 -0.04 2.97 2.85 3d47H1 CYS 254 HB3 0.07 -0.06 -0.08 -0.04 2.97 2.86 3d47H1 LEU 255 H 0.05 0.05 -0.30 -0.55 8.37 7.62 3d47H1 LEU 255 HA -0.08 0.37 0.89 -0.75 4.35 4.77 3d47H1 LEU 255 HB2 -0.69 0.04 -0.12 -0.04 1.64 0.83 3d47H1 LEU 255 HB3 -0.24 0.04 0.02 -0.04 1.64 1.41 3d47H1 LEU 255 HG -0.47 -0.12 -0.37 -0.04 1.64 0.63 3d47H1 LEU 255 HD13 -0.64 0.02 -0.25 -0.04 0.93 0.03 3d47H1 LEU 255 HD23 -0.12 0.05 -0.46 -0.04 0.89 0.32 3d47H1 PRO 256 HA -0.16 0.10 0.44 -0.51 4.44 4.31 3d47H1 PRO 256 HB2 -0.12 -0.12 0.06 -0.04 2.28 2.06 3d47H1 PRO 256 HB3 -0.16 0.05 0.14 -0.04 2.02 2.02 3d47H1 PRO 256 HG2 -0.10 0.02 0.12 -0.04 2.03 2.03 3d47H1 PRO 256 HG3 -0.13 0.20 0.17 -0.04 2.03 2.23 3d47H1 PRO 256 HD2 -0.10 0.01 0.22 -0.04 3.68 3.77 3d47H1 PRO 256 HD3 -0.08 0.36 0.20 -0.04 3.65 4.09 3d47H1 PRO 257 HA -0.11 0.07 0.35 -0.51 4.44 4.24 3d47H1 PRO 257 HB2 -0.69 0.10 -0.07 -0.04 2.28 1.57 3d47H1 PRO 257 HB3 -0.62 -0.09 -0.01 -0.04 2.02 1.25 3d47H1 PRO 257 HG2 -0.25 0.00 0.08 -0.04 2.03 1.81 3d47H1 PRO 257 HG3 -0.29 0.11 0.05 -0.04 2.03 1.86 3d47H1 PRO 257 HD2 -0.23 0.11 0.22 -0.04 3.68 3.75 3d47H1 PRO 257 HD3 -0.27 0.12 0.19 -0.04 3.65 3.65 3d47H1 GLN 258 H -0.20 0.11 -0.20 -0.55 8.47 7.63 3d47H1 GLN 258 HA -0.35 0.12 0.39 -0.75 4.36 3.77 3d47H1 GLN 258 HB2 -0.11 -0.01 -0.02 -0.04 2.15 1.97 3d47H1 GLN 258 HB3 -0.08 0.02 0.07 -0.04 2.02 1.99 3d47H1 GLN 258 HG2 -0.08 0.04 0.02 -0.04 2.40 2.34 3d47H1 GLN 258 HG3 -0.10 0.06 0.02 -0.04 2.39 2.33 3d47H1 GLN 258 HE21 -0.17 0.00 0.03 -0.04 6.97 6.79 3d47H1 GLN 258 HE22 -0.13 0.09 0.01 -0.04 7.69 7.61 3d47H1 GLN 259 H -0.14 0.33 -0.48 -0.55 8.47 7.64 3d47H1 GLN 259 HA -0.06 0.08 0.53 -0.75 4.36 4.16 3d47H1 GLN 259 HB2 -0.12 0.20 0.08 -0.04 2.15 2.27 3d47H1 GLN 259 HB3 -0.10 -0.16 0.13 -0.04 2.02 1.85 3d47H1 GLN 259 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.28 3d47H1 GLN 259 HG3 -0.09 -0.06 -0.07 -0.04 2.39 2.13 3d47H1 GLN 259 HE21 -0.08 0.08 0.07 -0.04 6.97 7.00 3d47H1 GLN 259 HE22 -0.08 -0.03 0.02 -0.04 7.69 7.56 3d47H1 TYR 260 H -0.10 0.60 0.09 -0.55 8.29 8.34 3d47H1 TYR 260 HA 0.19 0.09 0.33 -0.75 4.56 4.41 3d47H1 TYR 260 HB2 0.04 -0.04 0.11 -0.04 3.06 3.12 3d47H1 TYR 260 HB3 0.03 0.10 -0.05 -0.04 2.98 3.02 3d47H1 TYR 260 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.08 3d47H1 TYR 260 HE2 -0.12 -0.05 0.01 -0.04 6.85 6.65 3d47H1 GLU 261 H 0.15 0.13 -0.04 -0.55 8.60 8.29 3d47H1 GLU 261 HA 0.09 0.16 0.40 -0.75 4.29 4.19 3d47H1 GLU 261 HB2 0.04 -0.06 0.04 -0.04 2.09 2.07 3d47H1 GLU 261 HB3 0.04 0.06 0.01 -0.04 1.99 2.06 3d47H1 GLU 261 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 3d47H1 GLU 261 HG3 0.07 0.07 0.03 -0.04 2.34 2.47 3d47H1 GLY 262 H 0.02 0.06 -0.41 -0.55 8.43 7.56 3d47H1 GLY 262 HA2 -0.02 0.05 0.41 -0.51 4.01 3.94 3d47H1 GLY 262 HA3 -0.09 0.02 0.24 -0.51 4.01 3.68 3d47H1 TYR 263 H 0.12 0.46 -0.17 -0.55 8.29 8.14 3d47H1 TYR 263 HA 0.03 -0.05 0.39 -0.75 4.56 4.19 3d47H1 TYR 263 HB2 0.06 0.14 0.14 -0.04 3.06 3.36 3d47H1 TYR 263 HB3 0.04 0.03 -0.08 -0.04 2.98 2.92 3d47H1 TYR 263 HD2 0.01 0.09 -0.15 -0.04 7.15 7.05 3d47H1 TYR 263 HE2 0.02 0.06 -0.12 -0.04 6.85 6.77 3d47H1 ARG 264 H 0.14 0.41 -0.18 -0.55 8.46 8.28 3d47H1 ARG 264 HA 0.08 0.36 0.51 -0.75 4.34 4.54 3d47H1 ARG 264 HB2 0.07 -0.01 0.18 -0.04 1.90 2.11 3d47H1 ARG 264 HB3 0.07 0.02 0.18 -0.04 1.80 2.03 3d47H1 ARG 264 HG2 0.04 -0.06 -0.21 -0.04 1.67 1.39 3d47H1 ARG 264 HG3 0.04 0.16 0.09 -0.04 1.67 1.91 3d47H1 ARG 264 HD2 0.03 -0.10 0.01 -0.04 3.22 3.13 3d47H1 ARG 264 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3d47H1 GLU 265 H 0.05 0.33 -0.20 -0.55 8.60 8.23 3d47H1 GLU 265 HA 0.03 0.09 0.46 -0.75 4.29 4.12 3d47H1 GLU 265 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 3d47H1 GLU 265 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 3d47H1 GLU 265 HG2 0.02 -0.00 -0.29 -0.04 2.34 2.03 3d47H1 GLU 265 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 3d47H1 LEU 266 H 0.03 0.54 -0.09 -0.55 8.37 8.29 3d47H1 LEU 266 HA 0.04 0.01 0.38 -0.75 4.35 4.03 3d47H1 LEU 266 HB2 -0.02 -0.09 0.04 -0.04 1.64 1.53 3d47H1 LEU 266 HB3 0.05 0.07 0.12 -0.04 1.64 1.84 3d47H1 LEU 266 HG 0.08 0.09 -0.28 -0.04 1.64 1.49 3d47H1 LEU 266 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 3d47H1 LEU 266 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.72 3d47H1 LYS 267 H 0.09 0.65 -0.14 -0.55 8.42 8.47 3d47H1 LYS 267 HA 0.06 -0.02 0.37 -0.75 4.32 3.99 3d47H1 LYS 267 HB2 0.08 -0.15 -0.01 -0.04 1.87 1.75 3d47H1 LYS 267 HB3 0.07 0.19 0.09 -0.04 1.79 2.10 3d47H1 LYS 267 HG2 0.03 0.10 -0.30 -0.04 1.46 1.25 3d47H1 LYS 267 HG3 0.03 0.02 -0.29 -0.04 1.46 1.18 3d47H1 LYS 267 HD2 0.03 -0.00 0.12 -0.04 1.69 1.80 3d47H1 LYS 267 HD3 0.03 -0.20 0.06 -0.04 1.68 1.52 3d47H1 LYS 267 HE2 0.00 0.23 0.02 -0.04 2.99 3.21 3d47H1 LYS 267 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3d47H1 ARG 268 H 0.05 0.29 -0.39 -0.55 8.46 7.86 3d47H1 ARG 268 HA 0.03 0.07 0.47 -0.75 4.34 4.16 3d47H1 ARG 268 HB2 0.03 0.05 0.14 -0.04 1.90 2.08 3d47H1 ARG 268 HB3 0.03 -0.09 0.06 -0.04 1.80 1.75 3d47H1 ARG 268 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 3d47H1 ARG 268 HG3 0.03 0.28 0.12 -0.04 1.67 2.06 3d47H1 ARG 268 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.15 3d47H1 ARG 268 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 3d47H1 ASN 269 H 0.05 0.28 -0.34 -0.55 8.53 7.97 3d47H1 ASN 269 HA 0.07 0.07 0.64 -0.75 4.76 4.79 3d47H1 ASN 269 HB2 0.06 0.03 0.11 -0.04 2.88 3.05 3d47H1 ASN 269 HB3 0.10 -0.11 0.06 -0.04 2.79 2.80 3d47H1 ASN 269 HD21 0.02 -0.10 -0.07 -0.04 7.03 6.84 3d47H1 ASN 269 HD22 0.03 -0.07 -0.07 -0.04 7.74 7.59 3d47H1 ALA 270 H 0.05 0.26 -0.34 -0.55 8.40 7.82 3d47H1 ALA 270 HA -0.01 -0.05 0.33 -0.75 4.34 3.85 3d47H1 ALA 270 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3d47H1 PRO 271 HA -0.16 -0.00 0.46 -0.51 4.44 4.23 3d47H1 PRO 271 HB2 -0.16 0.05 0.00 -0.04 2.28 2.13 3d47H1 PRO 271 HB3 -0.24 -0.01 0.10 -0.04 2.02 1.83 3d47H1 PRO 271 HG2 -0.34 0.15 -0.23 -0.04 2.03 1.58 3d47H1 PRO 271 HG3 -1.36 0.01 -0.02 -0.04 2.03 0.61 3d47H1 PRO 271 HD2 -0.14 0.08 0.08 -0.04 3.68 3.66 3d47H1 PRO 271 HD3 -0.26 0.07 0.11 -0.04 3.65 3.52 3d47H1 ALA 272 H -0.03 0.04 0.17 -0.55 8.40 8.04 3d47H1 ALA 272 HA -0.01 0.07 0.40 -0.75 4.34 4.05 3d47H1 ALA 272 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.47 3d47H1 GLY 273 H -0.01 0.13 0.14 -0.55 8.43 8.14 3d47H1 GLY 273 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 3d47H1 GLY 273 HA3 -0.02 0.09 0.49 -0.51 4.01 4.06 3d47H1 MET 274 H -0.03 0.49 -0.56 -0.55 8.47 7.82 3d47H1 MET 274 HA -0.01 0.22 0.63 -0.75 4.52 4.60 3d47H1 MET 274 HB2 -0.05 -0.02 -0.04 -0.04 2.15 2.00 3d47H1 MET 274 HB3 -0.04 0.01 0.01 -0.04 2.03 1.97 3d47H1 MET 274 HG2 0.05 -0.02 -0.25 -0.04 2.63 2.36 3d47H1 MET 274 HG3 0.01 0.25 -0.19 -0.04 2.56 2.59 3d47H1 MET 274 HE3 -0.05 0.03 -0.09 -0.04 2.10 1.95 3d47H1 MET 275 H 0.08 0.64 0.36 -0.55 8.47 9.01 3d47H1 MET 275 HA 0.03 0.17 0.84 -0.75 4.52 4.81 3d47H1 MET 275 HB2 0.18 0.00 0.12 -0.04 2.15 2.40 3d47H1 MET 275 HB3 -0.00 -0.13 0.02 -0.04 2.03 1.88 3d47H1 MET 275 HG2 -0.00 0.02 -0.09 -0.04 2.63 2.52 3d47H1 MET 275 HG3 0.02 0.21 0.07 -0.04 2.56 2.81 3d47H1 MET 275 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.01 3d47H1 VAL 276 H 0.03 0.20 0.28 -0.55 8.24 8.19 3d47H1 VAL 276 HA 0.13 0.22 0.97 -0.75 4.13 4.71 3d47H1 VAL 276 HB 0.07 -0.03 0.16 -0.04 2.12 2.29 3d47H1 VAL 276 HG13 0.19 -0.02 -0.07 -0.04 0.97 1.04 3d47H1 VAL 276 HG23 0.08 0.05 -0.16 -0.04 0.95 0.88 3d47H1 THR 277 H 0.11 0.48 0.32 -0.55 8.28 8.63 3d47H1 THR 277 HA -0.12 0.27 1.06 -0.75 4.39 4.85 3d47H1 THR 277 HB -0.31 0.17 0.08 -0.04 4.32 4.22 3d47H1 THR 277 HG23 -0.72 0.02 -0.36 -0.04 1.22 0.12 3d47H1 SER 278 H -0.10 0.73 0.38 -0.55 8.46 8.92 3d47H1 SER 278 HA 0.06 -0.08 0.46 -0.75 4.49 4.18 3d47H1 SER 278 HB2 -0.27 0.19 -0.05 -0.04 3.95 3.77 3d47H1 SER 278 HB3 -0.46 0.11 -0.13 -0.04 3.93 3.41 3d47H1 GLY 279 H 0.16 0.11 0.13 -0.55 8.43 8.28 3d47H1 GLY 279 HA2 0.17 0.08 0.29 -0.51 4.01 4.04 3d47H1 GLY 279 HA3 0.22 0.14 0.89 -0.51 4.01 4.75 3d47H1 GLU 280 H 0.14 0.08 -0.03 -0.55 8.60 8.24 3d47H1 GLU 280 HA 0.13 0.13 0.46 -0.75 4.29 4.25 3d47H1 GLU 280 HB2 -0.32 -0.05 0.10 -0.04 2.09 1.79 3d47H1 GLU 280 HB3 0.10 0.13 0.10 -0.04 1.99 2.27 3d47H1 GLU 280 HG2 0.03 -0.15 0.04 -0.04 2.34 2.22 3d47H1 GLU 280 HG3 -0.52 0.03 -0.20 -0.04 2.34 1.61 3d47H1 HIS 281 H 0.11 -0.06 -0.31 -0.55 8.41 7.61 3d47H1 HIS 281 HA 0.12 0.21 0.90 -0.75 4.63 5.10 3d47H1 HIS 281 HB2 -0.20 -0.04 0.03 -0.04 3.26 3.02 3d47H1 HIS 281 HB3 -0.21 0.03 0.13 -0.04 3.20 3.11 3d47H1 HIS 281 HD2 -0.24 -0.01 0.04 -0.04 6.97 6.72 3d47H1 HIS 281 HE1 -0.43 0.03 -0.06 -0.04 7.75 7.25 3d47H1 HIS 282 H 0.21 0.21 -0.27 -0.55 8.41 8.02 3d47H1 HIS 282 HA -0.07 0.16 0.64 -0.75 4.63 4.61 3d47H1 HIS 282 HB2 -0.65 0.06 0.04 -0.04 3.26 2.67 3d47H1 HIS 282 HB3 -0.74 0.05 -0.05 -0.04 3.20 2.41 3d47H1 HIS 282 HD2 -0.06 0.05 -0.02 -0.04 6.97 6.89 3d47H1 HIS 282 HE1 -0.20 -0.00 -0.03 -0.04 7.75 7.48 3d47H1 GLY 283 H 0.06 0.34 0.19 -0.55 8.43 8.47 3d47H1 GLY 283 HA2 0.36 0.12 0.76 -0.51 4.01 4.74 3d47H1 GLY 283 HA3 0.16 -0.04 0.15 -0.51 4.01 3.76 3d47H1 THR 284 H 0.22 0.51 0.16 -0.55 8.28 8.61 3d47H1 THR 284 HA 0.13 0.05 0.42 -0.75 4.39 4.23 3d47H1 THR 284 HB 0.06 -0.03 0.14 -0.04 4.32 4.44 3d47H1 THR 284 HG23 0.04 0.00 -0.26 -0.04 1.22 0.96 3d47H1 LEU 285 H 0.12 0.18 0.13 -0.55 8.37 8.24 3d47H1 LEU 285 HA 0.19 0.11 0.33 -0.75 4.35 4.22 3d47H1 LEU 285 HB2 0.07 0.01 0.09 -0.04 1.64 1.78 3d47H1 LEU 285 HB3 0.06 -0.01 0.07 -0.04 1.64 1.73 3d47H1 LEU 285 HG 0.04 0.02 -0.19 -0.04 1.64 1.46 3d47H1 LEU 285 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 3d47H1 LEU 285 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 3d47H1 GLN 286 H 0.06 0.07 -0.17 -0.55 8.47 7.88 3d47H1 GLN 286 HA 0.01 0.13 0.41 -0.75 4.36 4.16 3d47H1 GLN 286 HB2 0.01 -0.01 0.05 -0.04 2.15 2.17 3d47H1 GLN 286 HB3 -0.01 0.07 0.01 -0.04 2.02 2.04 3d47H1 GLN 286 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 3d47H1 GLN 286 HG3 0.00 0.06 -0.00 -0.04 2.39 2.41 3d47H1 GLN 286 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 3d47H1 GLN 286 HE22 0.01 0.09 -0.04 -0.04 7.69 7.71 3d47H1 SER 287 H 0.06 0.23 -0.25 -0.55 8.46 7.95 3d47H1 SER 287 HA -0.06 0.05 0.41 -0.75 4.49 4.14 3d47H1 SER 287 HB2 -0.02 0.29 0.10 -0.04 3.95 4.28 3d47H1 SER 287 HB3 0.04 -0.10 0.04 -0.04 3.93 3.88 3d47H1 PHE 288 H 0.17 0.32 -0.35 -0.55 8.34 7.93 3d47H1 PHE 288 HA -0.10 0.00 0.44 -0.75 4.62 4.21 3d47H1 PHE 288 HB2 -0.02 0.11 0.05 -0.04 3.15 3.25 3d47H1 PHE 288 HB3 -0.06 0.03 -0.03 -0.04 3.06 2.96 3d47H1 PHE 288 HD2 -0.02 0.14 -0.15 -0.04 7.28 7.20 3d47H1 PHE 288 HE2 0.05 -0.06 -0.24 -0.04 7.38 7.09 3d47H1 PHE 288 HZ 0.12 0.18 -0.07 -0.04 7.32 7.51 3d47H1 ARG 289 H 0.03 0.29 -0.34 -0.55 8.46 7.89 3d47H1 ARG 289 HA -0.01 0.07 0.38 -0.75 4.34 4.03 3d47H1 ARG 289 HB2 -0.00 -0.01 0.09 -0.04 1.90 1.93 3d47H1 ARG 289 HB3 -0.05 0.16 0.18 -0.04 1.80 2.06 3d47H1 ARG 289 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 3d47H1 ARG 289 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.54 3d47H1 ARG 289 HD2 -0.07 -0.02 -0.16 -0.04 3.22 2.93 3d47H1 ARG 289 HD3 -0.08 -0.00 -0.62 -0.04 3.22 2.48 3d47H1 THR 290 H -0.17 0.39 -0.16 -0.55 8.28 7.80 3d47H1 THR 290 HA -0.22 0.05 0.34 -0.75 4.39 3.81 3d47H1 THR 290 HB -0.73 0.12 0.14 -0.04 4.32 3.81 3d47H1 THR 290 HG23 -0.83 -0.02 -0.07 -0.04 1.22 0.26 3d47H1 LEU 291 H -0.25 0.50 -0.16 -0.55 8.37 7.91 3d47H1 LEU 291 HA -0.02 -0.01 0.34 -0.75 4.35 3.90 3d47H1 LEU 291 HB2 -0.41 0.02 0.05 -0.04 1.64 1.26 3d47H1 LEU 291 HB3 -0.23 0.05 0.09 -0.04 1.64 1.52 3d47H1 LEU 291 HG -0.22 0.07 -0.28 -0.04 1.64 1.17 3d47H1 LEU 291 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.39 3d47H1 LEU 291 HD23 -0.51 -0.04 -0.20 -0.04 0.89 0.10 3d47H1 ALA 292 H -0.06 0.75 -0.18 -0.55 8.40 8.36 3d47H1 ALA 292 HA -0.05 0.02 0.29 -0.75 4.34 3.85 3d47H1 ALA 292 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3d47H1 GLU 293 H -0.07 0.41 -0.38 -0.55 8.60 8.01 3d47H1 GLU 293 HA -0.03 0.10 0.44 -0.75 4.29 4.05 3d47H1 GLU 293 HB2 -0.07 0.05 0.09 -0.04 2.09 2.12 3d47H1 GLU 293 HB3 -0.04 -0.07 0.11 -0.04 1.99 1.96 3d47H1 GLU 293 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 3d47H1 GLU 293 HG3 -0.05 0.19 0.04 -0.04 2.34 2.48 3d47H1 THR 294 H -0.03 0.51 -0.53 -0.55 8.28 7.68 3d47H1 THR 294 HA 0.03 0.03 0.53 -0.75 4.39 4.23 3d47H1 THR 294 HB 0.12 -0.13 -0.03 -0.04 4.32 4.24 3d47H1 THR 294 HG23 0.13 0.01 0.05 -0.04 1.22 1.37 3d47H1 GLY 295 H -0.01 0.45 -0.24 -0.55 8.43 8.08 3d47H1 GLY 295 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 3d47H1 GLY 295 HA3 0.01 0.10 0.57 -0.51 4.01 4.18 3d47H1 ILE 296 H -0.01 -0.02 -0.25 -0.55 8.25 7.42 3d47H1 ILE 296 HA 0.01 0.03 0.36 -0.75 4.18 3.82 3d47H1 ILE 296 HB -0.06 0.12 -0.04 -0.04 1.89 1.87 3d47H1 ILE 296 HG12 -0.09 0.10 -0.12 -0.04 1.49 1.34 3d47H1 ILE 296 HG13 -0.08 0.05 -0.42 -0.04 1.21 0.72 3d47H1 ILE 296 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 3d47H1 ILE 296 HD13 -0.21 -0.04 -0.21 -0.04 0.88 0.38 3d47H1 ASP 297 H -0.04 0.28 0.35 -0.55 8.40 8.45 3d47H1 ASP 297 HA -0.05 0.21 0.59 -0.75 4.63 4.62 3d47H1 ASP 297 HB2 -0.08 -0.08 0.15 -0.04 2.71 2.66 3d47H1 ASP 297 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 3d47H1 ILE 298 H -0.15 0.18 0.11 -0.55 8.25 7.84 3d47H1 ILE 298 HA -0.14 0.39 1.01 -0.75 4.18 4.69 3d47H1 ILE 298 HB -0.42 -0.16 -0.05 -0.04 1.89 1.22 3d47H1 ILE 298 HG12 -0.18 0.12 -0.15 -0.04 1.49 1.23 3d47H1 ILE 298 HG13 -0.19 -0.14 -0.66 -0.04 1.21 0.17 3d47H1 ILE 298 HG23 -0.26 0.04 -0.29 -0.04 0.93 0.38 3d47H1 ILE 298 HD13 -0.36 -0.00 -0.18 -0.04 0.88 0.30 3d47H1 MET 299 H -0.10 0.46 0.24 -0.55 8.47 8.52 3d47H1 MET 299 HA -0.02 0.21 0.85 -0.75 4.52 4.81 3d47H1 MET 299 HB2 -0.02 0.03 0.08 -0.04 2.15 2.20 3d47H1 MET 299 HB3 0.20 -0.11 0.00 -0.04 2.03 2.09 3d47H1 MET 299 HG2 -0.02 -0.01 -0.22 -0.04 2.63 2.34 3d47H1 MET 299 HG3 -0.03 0.13 -0.13 -0.04 2.56 2.49 3d47H1 MET 299 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.97 3d47H1 GLN 300 H 0.09 0.33 0.18 -0.55 8.47 8.53 3d47H1 GLN 300 HA 0.01 0.30 0.65 -0.75 4.36 4.57 3d47H1 GLN 300 HB2 0.10 -0.31 -0.08 -0.04 2.15 1.82 3d47H1 GLN 300 HB3 0.11 0.08 -0.08 -0.04 2.02 2.08 3d47H1 GLN 300 HG2 -0.09 0.27 -0.28 -0.04 2.40 2.26 3d47H1 GLN 300 HG3 -0.09 0.01 -0.55 -0.04 2.39 1.71 3d47H1 GLN 300 HE21 0.09 -0.07 -0.18 -0.04 6.97 6.76 3d47H1 GLN 300 HE22 -0.13 0.17 -0.18 -0.04 7.69 7.51 3d47H1 PRO 301 HA 0.24 0.20 0.30 -0.51 4.44 4.68 3d47H1 PRO 301 HB2 -0.10 -0.04 -0.18 -0.04 2.28 1.93 3d47H1 PRO 301 HB3 -0.44 0.07 -0.06 -0.04 2.02 1.55 3d47H1 PRO 301 HG2 -0.09 -0.02 -0.10 -0.04 2.03 1.78 3d47H1 PRO 301 HG3 -0.36 0.07 -0.12 -0.04 2.03 1.58 3d47H1 PRO 301 HD2 -0.05 0.28 -0.26 -0.04 3.68 3.61 3d47H1 PRO 301 HD3 -0.08 0.08 -0.31 -0.04 3.65 3.30 3d47H1 ASP 302 H 0.12 0.29 0.22 -0.55 8.40 8.48 3d47H1 ASP 302 HA -0.08 0.27 0.83 -0.75 4.63 4.90 3d47H1 ASP 302 HB2 -0.68 0.12 0.18 -0.04 2.71 2.29 3d47H1 ASP 302 HB3 -0.31 -0.09 0.22 -0.04 2.70 2.48 3d47H1 VAL 303 H -0.03 0.34 0.06 -0.55 8.24 8.06 3d47H1 VAL 303 HA 0.02 0.09 0.24 -0.75 4.13 3.72 3d47H1 VAL 303 HB 0.03 -0.03 -0.05 -0.04 2.12 2.03 3d47H1 VAL 303 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 3d47H1 VAL 303 HG23 0.02 0.07 -0.10 -0.04 0.95 0.90 3d47H1 GLY 304 H -0.09 0.13 -0.23 -0.55 8.43 7.69 3d47H1 GLY 304 HA2 0.02 0.12 0.49 -0.51 4.01 4.13 3d47H1 GLY 304 HA3 0.01 0.09 0.33 -0.51 4.01 3.92 3d47H1 TRP 305 H 0.17 0.39 -0.37 -0.55 7.97 7.61 3d47H1 TRP 305 HA 0.07 0.19 0.96 -0.75 4.62 5.09 3d47H1 TRP 305 HB2 0.07 0.06 0.13 -0.04 3.23 3.45 3d47H1 TRP 305 HB3 0.07 0.01 0.05 -0.04 3.23 3.33 3d47H1 TRP 305 HD1 0.09 0.31 -0.51 -0.04 7.22 7.06 3d47H1 TRP 305 HE1 0.15 -0.08 0.03 -0.04 10.20 10.26 3d47H1 TRP 305 HE3 -0.18 0.46 0.15 -0.04 7.59 7.98 3d47H1 TRP 305 HZ2 0.48 -0.04 0.04 -0.04 7.44 7.88 3d47H1 TRP 305 HZ3 -0.53 -0.02 -0.06 -0.04 7.13 6.48 3d47H1 TRP 305 HH2 0.30 0.00 -0.01 -0.04 7.19 7.44 3d47H1 CYS 306 H 0.22 0.50 0.17 -0.55 8.50 8.84 3d47H1 CYS 306 HA 0.30 0.24 0.61 -0.75 4.58 4.98 3d47H1 CYS 306 HB2 0.20 0.00 -0.00 -0.04 2.97 3.13 3d47H1 CYS 306 HB3 0.19 -0.01 0.07 -0.04 2.97 3.18 3d47H1 GLY 307 H 0.17 0.03 -0.24 -0.55 8.43 7.84 3d47H1 GLY 307 HA2 0.17 0.08 0.18 -0.51 4.01 3.93 3d47H1 GLY 307 HA3 0.20 0.11 0.75 -0.51 4.01 4.56 3d47H1 GLY 308 H 0.12 0.09 0.14 -0.55 8.43 8.23 3d47H1 GLY 308 HA2 0.07 0.25 0.43 -0.51 4.01 4.25 3d47H1 GLY 308 HA3 0.13 0.16 0.87 -0.51 4.01 4.66 3d47H1 LEU 309 H 0.13 0.20 0.11 -0.55 8.37 8.26 3d47H1 LEU 309 HA -0.00 0.11 0.44 -0.75 4.35 4.14 3d47H1 LEU 309 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 3d47H1 LEU 309 HB3 -0.19 -0.02 0.07 -0.04 1.64 1.46 3d47H1 LEU 309 HG -0.57 0.01 -0.29 -0.04 1.64 0.75 3d47H1 LEU 309 HD13 -0.11 0.02 -0.00 -0.04 0.93 0.80 3d47H1 LEU 309 HD23 -1.22 0.03 -0.07 -0.04 0.89 -0.42 3d47H1 THR 310 H 0.15 0.10 -0.13 -0.55 8.28 7.85 3d47H1 THR 310 HA 0.12 0.14 0.32 -0.75 4.39 4.22 3d47H1 THR 310 HB -0.71 0.00 -0.00 -0.04 4.32 3.57 3d47H1 THR 310 HG23 -0.08 0.02 -0.11 -0.04 1.22 1.01 3d47H1 THR 311 H -0.04 0.12 -0.58 -0.55 8.28 7.24 3d47H1 THR 311 HA 0.05 0.08 0.36 -0.75 4.39 4.13 3d47H1 THR 311 HB 0.09 0.03 -0.32 -0.04 4.32 4.07 3d47H1 THR 311 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 3d47H1 LEU 312 H 0.01 0.48 -0.20 -0.55 8.37 8.12 3d47H1 LEU 312 HA -0.10 -0.01 0.29 -0.75 4.35 3.77 3d47H1 LEU 312 HB2 0.01 -0.07 0.01 -0.04 1.64 1.56 3d47H1 LEU 312 HB3 0.05 0.08 0.15 -0.04 1.64 1.87 3d47H1 LEU 312 HG 0.34 0.07 -0.37 -0.04 1.64 1.64 3d47H1 LEU 312 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 3d47H1 LEU 312 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 3d47H1 VAL 313 H 0.03 0.60 -0.22 -0.55 8.24 8.09 3d47H1 VAL 313 HA 0.02 0.07 0.33 -0.75 4.13 3.79 3d47H1 VAL 313 HB 0.02 0.08 0.06 -0.04 2.12 2.24 3d47H1 VAL 313 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 3d47H1 VAL 313 HG23 0.06 0.06 -0.00 -0.04 0.95 1.03 3d47H1 GLU 314 H -0.03 0.27 -0.39 -0.55 8.60 7.90 3d47H1 GLU 314 HA -0.06 0.08 0.43 -0.75 4.29 4.00 3d47H1 GLU 314 HB2 -0.02 0.07 0.13 -0.04 2.09 2.24 3d47H1 GLU 314 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.90 3d47H1 GLU 314 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 3d47H1 GLU 314 HG3 0.01 0.34 0.13 -0.04 2.34 2.79 3d47H1 ILE 315 H -0.14 0.51 -0.10 -0.55 8.25 7.98 3d47H1 ILE 315 HA -0.14 0.01 0.38 -0.75 4.18 3.68 3d47H1 ILE 315 HB -0.29 0.13 0.08 -0.04 1.89 1.77 3d47H1 ILE 315 HG12 -0.38 -0.04 -0.06 -0.04 1.49 0.96 3d47H1 ILE 315 HG13 -0.20 0.10 -0.02 -0.04 1.21 1.05 3d47H1 ILE 315 HG23 -0.40 -0.01 -0.16 -0.04 0.93 0.32 3d47H1 ILE 315 HD13 -0.84 -0.04 -0.23 -0.04 0.88 -0.26 3d47H1 ALA 316 H -0.30 0.57 -0.23 -0.55 8.40 7.89 3d47H1 ALA 316 HA -0.36 0.02 0.33 -0.75 4.34 3.58 3d47H1 ALA 316 HB3 -1.08 0.05 0.04 -0.04 1.41 0.38 3d47H1 ALA 317 H -0.22 0.35 -0.35 -0.55 8.40 7.63 3d47H1 ALA 317 HA -0.14 0.04 0.43 -0.75 4.34 3.91 3d47H1 ALA 317 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3d47H1 LEU 318 H -0.11 0.39 -0.20 -0.55 8.37 7.90 3d47H1 LEU 318 HA -0.05 0.01 0.37 -0.75 4.35 3.93 3d47H1 LEU 318 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.58 3d47H1 LEU 318 HB3 -0.07 0.13 0.18 -0.04 1.64 1.83 3d47H1 LEU 318 HG -0.03 0.06 -0.25 -0.04 1.64 1.37 3d47H1 LEU 318 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 3d47H1 LEU 318 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 3d47H1 ALA 319 H -0.12 0.58 -0.12 -0.55 8.40 8.19 3d47H1 ALA 319 HA -0.07 0.01 0.32 -0.75 4.34 3.85 3d47H1 ALA 319 HB3 -0.11 0.00 -0.18 -0.04 1.41 1.08 3d47H1 LYS 320 H -0.13 0.55 -0.15 -0.55 8.42 8.14 3d47H1 LYS 320 HA -0.07 0.12 0.39 -0.75 4.32 4.00 3d47H1 LYS 320 HB2 -0.13 0.04 0.15 -0.04 1.87 1.89 3d47H1 LYS 320 HB3 -0.09 0.05 0.14 -0.04 1.79 1.84 3d47H1 LYS 320 HG2 -0.05 0.00 -0.11 -0.04 1.46 1.26 3d47H1 LYS 320 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.41 3d47H1 LYS 320 HD2 -0.07 -0.08 0.01 -0.04 1.69 1.50 3d47H1 LYS 320 HD3 -0.06 -0.00 -0.01 -0.04 1.68 1.56 3d47H1 LYS 320 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3d47H1 LYS 320 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.92 3d47H1 SER 321 H -0.06 0.55 -0.24 -0.55 8.46 8.16 3d47H1 SER 321 HA -0.04 -0.00 0.42 -0.75 4.49 4.12 3d47H1 SER 321 HB2 -0.03 -0.10 0.09 -0.04 3.95 3.87 3d47H1 SER 321 HB3 -0.04 0.01 0.13 -0.04 3.93 3.99 3d47H1 ARG 322 H -0.05 0.38 -0.40 -0.55 8.46 7.84 3d47H1 ARG 322 HA -0.03 0.09 0.75 -0.75 4.34 4.40 3d47H1 ARG 322 HB2 -0.04 0.06 0.13 -0.04 1.90 2.00 3d47H1 ARG 322 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 3d47H1 ARG 322 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 3d47H1 ARG 322 HG3 -0.04 0.04 -0.07 -0.04 1.67 1.57 3d47H1 ARG 322 HD2 -0.03 -0.10 -0.09 -0.04 3.22 2.96 3d47H1 ARG 322 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 3d47H1 GLY 323 H -0.04 0.34 -0.17 -0.55 8.43 8.01 3d47H1 GLY 323 HA2 -0.03 0.00 0.34 -0.51 4.01 3.81 3d47H1 GLY 323 HA3 -0.03 0.04 0.60 -0.51 4.01 4.11 3d47H1 GLN 324 H -0.05 0.26 -0.15 -0.55 8.47 7.98 3d47H1 GLN 324 HA -0.05 0.14 0.61 -0.75 4.36 4.31 3d47H1 GLN 324 HB2 -0.06 -0.15 0.04 -0.04 2.15 1.94 3d47H1 GLN 324 HB3 -0.07 0.08 0.13 -0.04 2.02 2.12 3d47H1 GLN 324 HG2 -0.04 0.09 -0.00 -0.04 2.40 2.40 3d47H1 GLN 324 HG3 -0.04 0.01 -0.16 -0.04 2.39 2.15 3d47H1 GLN 324 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.91 3d47H1 GLN 324 HE22 -0.04 0.26 -0.03 -0.04 7.69 7.84 3d47H1 LEU 325 H -0.09 0.34 0.29 -0.55 8.37 8.36 3d47H1 LEU 325 HA -0.10 0.24 0.98 -0.75 4.35 4.71 3d47H1 LEU 325 HB2 -0.14 -0.09 0.04 -0.04 1.64 1.41 3d47H1 LEU 325 HB3 -0.17 0.10 0.04 -0.04 1.64 1.56 3d47H1 LEU 325 HG -0.06 0.02 -0.09 -0.04 1.64 1.47 3d47H1 LEU 325 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3d47H1 LEU 325 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 3d47H1 VAL 326 H -0.13 0.67 0.29 -0.55 8.24 8.53 3d47H1 VAL 326 HA -0.12 0.16 1.02 -0.75 4.13 4.43 3d47H1 VAL 326 HB -0.10 0.00 0.08 -0.04 2.12 2.06 3d47H1 VAL 326 HG13 -0.10 -0.03 -0.15 -0.04 0.97 0.65 3d47H1 VAL 326 HG23 -0.18 -0.02 -0.18 -0.04 0.95 0.54 3d47H1 VAL 327 H -0.11 0.46 0.05 -0.55 8.24 8.08 3d47H1 VAL 327 HA -0.11 0.24 0.91 -0.75 4.13 4.42 3d47H1 VAL 327 HB -0.14 -0.10 0.02 -0.04 2.12 1.85 3d47H1 VAL 327 HG13 0.19 0.05 -0.12 -0.04 0.97 1.06 3d47H1 VAL 327 HG23 -0.52 0.02 -0.25 -0.04 0.95 0.16 3d47H1 PRO 328 HA 0.03 0.13 0.24 -0.51 4.44 4.33 3d47H1 PRO 328 HB2 0.02 -0.00 -0.08 -0.04 2.28 2.17 3d47H1 PRO 328 HB3 0.02 -0.07 0.04 -0.04 2.02 1.97 3d47H1 PRO 328 HG2 0.05 0.01 0.00 -0.04 2.03 2.04 3d47H1 PRO 328 HG3 0.04 0.01 -0.04 -0.04 2.03 2.00 3d47H1 PRO 328 HD2 -0.00 0.13 0.12 -0.04 3.68 3.88 3d47H1 PRO 328 HD3 0.01 0.28 -0.25 -0.04 3.65 3.66 3d47H1 HIS 329 H 0.08 0.43 -0.09 -0.55 8.41 8.29 3d47H1 HIS 329 HA -0.01 0.12 0.67 -0.75 4.63 4.66 3d47H1 HIS 329 HB2 -0.01 0.12 -0.03 -0.04 3.26 3.30 3d47H1 HIS 329 HB3 -0.16 -0.11 -0.03 -0.04 3.20 2.86 3d47H1 HIS 329 HD2 0.09 0.01 -0.04 -0.04 6.97 6.98 3d47H1 HIS 329 HE1 -0.88 -0.02 -0.06 -0.04 7.75 6.74 3d47H1 GLY 330 H -0.39 0.17 0.05 -0.55 8.43 7.71 3d47H1 GLY 330 HA2 -0.28 0.09 0.29 -0.51 4.01 3.60 3d47H1 GLY 330 HA3 -0.46 -0.04 0.37 -0.51 4.01 3.36 3d47H1 SER 331 H 0.12 0.12 0.19 -0.55 8.46 8.34 3d47H1 SER 331 HA 0.38 -0.00 0.38 -0.75 4.49 4.49 3d47H1 SER 331 HB2 -0.00 0.35 0.03 -0.04 3.95 4.28 3d47H1 SER 331 HB3 0.10 -0.13 0.04 -0.04 3.93 3.90 3d47H1 SER 332 H -0.25 0.14 -0.52 -0.55 8.46 7.29 3d47H1 SER 332 HA -0.35 0.15 0.28 -0.75 4.49 3.82 3d47H1 SER 332 HB2 -0.56 -0.03 -0.08 -0.04 3.95 3.24 3d47H1 SER 332 HB3 -0.06 0.07 -0.05 -0.04 3.93 3.85 3d47H1 VAL 333 H -0.27 0.16 0.21 -0.55 8.24 7.79 3d47H1 VAL 333 HA -0.08 0.07 0.42 -0.75 4.13 3.78 3d47H1 VAL 333 HB 0.16 0.15 0.14 -0.04 2.12 2.53 3d47H1 VAL 333 HG13 0.11 0.03 0.09 -0.04 0.97 1.15 3d47H1 VAL 333 HG23 -0.67 -0.02 0.07 -0.04 0.95 0.30 3d47H1 TYR 334 H -0.68 0.28 -0.03 -0.55 8.29 7.31 3d47H1 TYR 334 HA -0.78 0.05 0.41 -0.75 4.56 3.48 3d47H1 TYR 334 HB2 -0.15 0.06 0.06 -0.04 3.06 2.98 3d47H1 TYR 334 HB3 -0.37 -0.08 0.08 -0.04 2.98 2.57 3d47H1 TYR 334 HD2 -1.03 0.04 0.08 -0.04 7.15 6.20 3d47H1 TYR 334 HE2 -0.43 0.06 0.07 -0.04 6.85 6.51 3d47H1 SER 335 H -0.13 0.40 -0.67 -0.55 8.46 7.51 3d47H1 SER 335 HA 0.00 0.07 0.73 -0.75 4.49 4.53 3d47H1 SER 335 HB2 -0.01 -0.13 -0.04 -0.04 3.95 3.72 3d47H1 SER 335 HB3 -0.11 0.22 -0.00 -0.04 3.93 3.99 3d47H1 HIS 336 H -0.20 0.44 0.06 -0.55 8.41 8.16 3d47H1 HIS 336 HA -0.05 0.06 0.29 -0.75 4.63 4.18 3d47H1 HIS 336 HB2 0.05 0.02 0.12 -0.04 3.26 3.40 3d47H1 HIS 336 HB3 -0.06 0.04 -0.08 -0.04 3.20 3.05 3d47H1 HIS 336 HD2 0.19 -0.02 -0.13 -0.04 6.97 6.97 3d47H1 HIS 336 HE1 0.03 0.03 -0.17 -0.04 7.75 7.60 3d47H1 HIS 337 H 0.31 0.50 -0.15 -0.55 8.41 8.52 3d47H1 HIS 337 HA 0.05 0.08 0.37 -0.75 4.63 4.38 3d47H1 HIS 337 HB2 0.33 0.07 0.02 -0.04 3.26 3.64 3d47H1 HIS 337 HB3 0.06 -0.09 -0.08 -0.04 3.20 3.05 3d47H1 HIS 337 HD2 0.27 0.08 0.11 -0.04 6.97 7.39 3d47H1 HIS 337 HE1 0.19 0.31 0.17 -0.04 7.75 8.37 3d47H1 ALA 338 H -0.01 0.20 -0.55 -0.55 8.40 7.49 3d47H1 ALA 338 HA -0.33 0.16 0.62 -0.75 4.34 4.04 3d47H1 ALA 338 HB3 -0.23 -0.01 0.04 -0.04 1.41 1.17 3d47H1 VAL 339 H -0.28 0.64 0.12 -0.55 8.24 8.17 3d47H1 VAL 339 HA -0.67 0.02 0.35 -0.75 4.13 3.07 3d47H1 VAL 339 HB -0.10 0.13 0.05 -0.04 2.12 2.16 3d47H1 VAL 339 HG13 -0.03 -0.01 0.04 -0.04 0.97 0.93 3d47H1 VAL 339 HG23 -0.08 0.07 -0.15 -0.04 0.95 0.74 3d47H1 ILE 340 H -0.23 0.39 -0.37 -0.55 8.25 7.50 3d47H1 ILE 340 HA -0.17 0.11 0.36 -0.75 4.18 3.73 3d47H1 ILE 340 HB -0.25 0.09 0.04 -0.04 1.89 1.73 3d47H1 ILE 340 HG12 -0.25 -0.07 0.10 -0.04 1.49 1.23 3d47H1 ILE 340 HG13 -0.22 0.01 -0.08 -0.04 1.21 0.88 3d47H1 ILE 340 HG23 -0.34 -0.01 -0.25 -0.04 0.93 0.28 3d47H1 ILE 340 HD13 -0.44 -0.02 -0.12 -0.04 0.88 0.26 3d47H1 THR 341 H -0.33 0.38 -0.63 -0.55 8.28 7.16 3d47H1 THR 341 HA -0.03 0.11 0.88 -0.75 4.39 4.60 3d47H1 THR 341 HB 0.02 0.13 0.00 -0.04 4.32 4.43 3d47H1 THR 341 HG23 -0.02 -0.05 -0.22 -0.04 1.22 0.90 3d47H1 PHE 342 H -0.13 0.30 -0.18 -0.55 8.34 7.78 3d47H1 PHE 342 HA -0.04 0.09 0.73 -0.75 4.62 4.65 3d47H1 PHE 342 HB2 -0.07 0.13 0.14 -0.04 3.15 3.30 3d47H1 PHE 342 HB3 -0.07 -0.12 -0.08 -0.04 3.06 2.75 3d47H1 PHE 342 HD2 -0.06 0.09 -0.21 -0.04 7.28 7.05 3d47H1 PHE 342 HE2 -0.07 -0.03 -0.14 -0.04 7.38 7.10 3d47H1 PHE 342 HZ -0.08 -0.13 -0.23 -0.04 7.32 6.84 3d47H1 THR 343 H 0.08 0.17 0.14 -0.55 8.28 8.12 3d47H1 THR 343 HA 0.03 0.14 0.34 -0.75 4.39 4.14 3d47H1 THR 343 HB 0.01 0.02 0.04 -0.04 4.32 4.34 3d47H1 THR 343 HG23 0.02 0.02 0.04 -0.04 1.22 1.27 3d47H1 ASN 344 H -0.00 0.00 -0.24 -0.55 8.53 7.75 3d47H1 ASN 344 HA -0.03 0.25 0.76 -0.75 4.76 4.98 3d47H1 ASN 344 HB2 -0.08 0.11 0.25 -0.04 2.88 3.12 3d47H1 ASN 344 HB3 -0.06 0.02 0.03 -0.04 2.79 2.74 3d47H1 ASN 344 HD21 -0.20 0.06 0.09 -0.04 7.03 6.95 3d47H1 ASN 344 HD22 -0.12 0.27 -0.01 -0.04 7.74 7.85 3d47H1 THR 345 H 0.01 0.44 -0.70 -0.55 8.28 7.48 3d47H1 THR 345 HA -0.17 0.20 0.81 -0.75 4.39 4.48 3d47H1 THR 345 HB 0.05 0.15 0.24 -0.04 4.32 4.72 3d47H1 THR 345 HG23 -0.09 -0.03 0.12 -0.04 1.22 1.18 3d47H1 PRO 346 HA 0.02 0.11 0.50 -0.51 4.44 4.57 3d47H1 PRO 346 HB2 0.26 -0.01 0.03 -0.04 2.28 2.52 3d47H1 PRO 346 HB3 0.08 0.06 0.09 -0.04 2.02 2.21 3d47H1 PRO 346 HG2 -0.06 -0.00 -0.06 -0.04 2.03 1.86 3d47H1 PRO 346 HG3 0.07 0.04 -0.03 -0.04 2.03 2.08 3d47H1 PRO 346 HD2 -0.27 0.15 -0.10 -0.04 3.68 3.42 3d47H1 PRO 346 HD3 -0.07 0.11 -0.22 -0.04 3.65 3.42 3d47H1 PHE 347 H -0.37 0.26 -0.30 -0.55 8.34 7.37 3d47H1 PHE 347 HA -0.04 0.13 0.59 -0.75 4.62 4.54 3d47H1 PHE 347 HB2 0.23 0.01 -0.03 -0.04 3.15 3.32 3d47H1 PHE 347 HB3 0.21 0.10 -0.15 -0.04 3.06 3.18 3d47H1 PHE 347 HD2 0.47 0.03 -0.39 -0.04 7.28 7.35 3d47H1 PHE 347 HE2 0.24 -0.02 -0.18 -0.04 7.38 7.39 3d47H1 PHE 347 HZ 0.03 -0.01 -0.16 -0.04 7.32 7.13 3d47H1 SER 348 H -0.07 0.67 0.32 -0.55 8.46 8.84 3d47H1 SER 348 HA 0.05 0.19 0.86 -0.75 4.49 4.84 3d47H1 SER 348 HB2 -0.84 -0.02 -0.15 -0.04 3.95 2.90 3d47H1 SER 348 HB3 -0.04 -0.07 0.02 -0.04 3.93 3.81 3d47H1 GLU 349 H 0.05 0.20 0.09 -0.55 8.60 8.40 3d47H1 GLU 349 HA -0.68 0.24 0.94 -0.75 4.29 4.04 3d47H1 GLU 349 HB2 -0.13 0.09 -0.05 -0.04 2.09 1.96 3d47H1 GLU 349 HB3 -0.06 0.04 0.12 -0.04 1.99 2.05 3d47H1 GLU 349 HG2 -0.23 -0.12 -0.49 -0.04 2.34 1.46 3d47H1 GLU 349 HG3 -0.39 0.06 -0.13 -0.04 2.34 1.84 3d47H1 PHE 350 H -0.18 0.53 0.28 -0.55 8.34 8.42 3d47H1 PHE 350 HA -0.07 0.08 0.83 -0.75 4.62 4.71 3d47H1 PHE 350 HB2 -0.09 0.05 -0.08 -0.04 3.15 2.99 3d47H1 PHE 350 HB3 -0.23 0.05 0.15 -0.04 3.06 2.99 3d47H1 PHE 350 HD2 -0.25 -0.02 -0.08 -0.04 7.28 6.89 3d47H1 PHE 350 HE2 -0.05 -0.06 -0.05 -0.04 7.38 7.17 3d47H1 PHE 350 HZ -0.01 0.22 -0.22 -0.04 7.32 7.27 3d47H1 LEU 351 H -0.56 0.13 0.08 -0.55 8.37 7.47 3d47H1 LEU 351 HA -0.18 0.11 0.90 -0.75 4.35 4.43 3d47H1 LEU 351 HB2 -0.36 -0.08 0.05 -0.04 1.64 1.20 3d47H1 LEU 351 HB3 -0.40 -0.04 0.18 -0.04 1.64 1.34 3d47H1 LEU 351 HG 0.01 0.14 -0.27 -0.04 1.64 1.48 3d47H1 LEU 351 HD13 0.23 0.03 -0.02 -0.04 0.93 1.12 3d47H1 LEU 351 HD23 -0.46 -0.02 -0.04 -0.04 0.89 0.32 3d47H1 MET 352 H -0.13 0.49 0.30 -0.55 8.47 8.59 3d47H1 MET 352 HA -0.06 -0.01 0.41 -0.75 4.52 4.10 3d47H1 MET 352 HB2 -0.25 0.15 0.35 -0.04 2.15 2.36 3d47H1 MET 352 HB3 -0.00 -0.10 0.12 -0.04 2.03 2.00 3d47H1 MET 352 HG2 -0.12 0.02 0.03 -0.04 2.63 2.52 3d47H1 MET 352 HG3 -0.27 -0.04 -0.03 -0.04 2.56 2.17 3d47H1 MET 352 HE3 0.03 0.01 -0.14 -0.04 2.10 1.96 3d47H1 THR 353 H 0.05 0.22 0.24 -0.55 8.28 8.24 3d47H1 THR 353 HA 0.29 0.16 0.74 -0.75 4.39 4.83 3d47H1 THR 353 HB 0.15 -0.06 0.10 -0.04 4.32 4.48 3d47H1 THR 353 HG23 0.04 0.07 0.07 -0.04 1.22 1.36 3d47H1 SER 354 H 0.18 0.02 -0.04 -0.55 8.46 8.06 3d47H1 SER 354 HA 0.09 0.18 0.57 -0.75 4.49 4.56 3d47H1 SER 354 HB2 0.09 0.08 0.15 -0.04 3.95 4.23 3d47H1 SER 354 HB3 0.08 0.02 0.22 -0.04 3.93 4.22 3d47H1 PRO 355 HA -1.00 -0.01 0.47 -0.51 4.44 3.38 3d47H1 PRO 355 HB2 -0.06 -0.02 0.11 -0.04 2.28 2.27 3d47H1 PRO 355 HB3 -0.13 0.26 0.19 -0.04 2.02 2.29 3d47H1 PRO 355 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 3d47H1 PRO 355 HG3 -0.07 0.08 0.14 -0.04 2.03 2.14 3d47H1 PRO 355 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 3d47H1 PRO 355 HD3 0.03 0.27 0.35 -0.04 3.65 4.25 3d47H1 ASP 356 H -0.00 0.00 -0.28 -0.55 8.40 7.58 3d47H1 ASP 356 HA 0.07 0.23 0.95 -0.75 4.63 5.14 3d47H1 ASP 356 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 3d47H1 ASP 356 HB3 0.02 0.07 -0.07 -0.04 2.70 2.68 3d47H1 CYS 357 H 0.00 0.44 -0.20 -0.55 8.50 8.19 3d47H1 CYS 357 HA -0.06 0.01 0.32 -0.75 4.58 4.10 3d47H1 CYS 357 HB2 -0.20 0.15 -0.06 -0.04 2.97 2.83 3d47H1 CYS 357 HB3 -0.24 0.04 0.12 -0.04 2.97 2.84 3d47H1 SER 358 H -0.00 -0.14 -0.26 -0.55 8.46 7.51 3d47H1 SER 358 HA -0.01 0.26 0.83 -0.75 4.49 4.82 3d47H1 SER 358 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 3d47H1 SER 358 HB3 -0.01 0.11 -0.08 -0.04 3.93 3.91 3d47H1 THR 359 H 0.03 -0.09 0.06 -0.55 8.28 7.74 3d47H1 THR 359 HA 0.03 0.35 0.95 -0.75 4.39 4.97 3d47H1 THR 359 HB 0.03 0.03 0.03 -0.04 4.32 4.38 3d47H1 THR 359 HG23 0.02 0.02 -0.19 -0.04 1.22 1.02 3d47H1 LEU 360 H 0.03 0.22 0.03 -0.55 8.37 8.11 3d47H1 LEU 360 HA 0.15 0.15 0.63 -0.75 4.35 4.53 3d47H1 LEU 360 HB2 -0.02 0.00 0.14 -0.04 1.64 1.72 3d47H1 LEU 360 HB3 -0.09 0.02 0.10 -0.04 1.64 1.64 3d47H1 LEU 360 HG -0.00 -0.05 -0.10 -0.04 1.64 1.45 3d47H1 LEU 360 HD13 -0.14 0.06 0.04 -0.04 0.93 0.86 3d47H1 LEU 360 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 3d47H1 ARG 361 H 0.14 0.16 -0.38 -0.55 8.46 7.82 3d47H1 ARG 361 HA 0.10 0.10 0.40 -0.75 4.34 4.18 3d47H1 ARG 361 HB2 0.09 -0.06 -0.01 -0.04 1.90 1.88 3d47H1 ARG 361 HB3 0.13 -0.14 -0.07 -0.04 1.80 1.68 3d47H1 ARG 361 HG2 0.10 0.13 -0.15 -0.04 1.67 1.70 3d47H1 ARG 361 HG3 0.08 -0.02 -0.00 -0.04 1.67 1.69 3d47H1 ARG 361 HD2 0.10 -0.07 -0.10 -0.04 3.22 3.11 3d47H1 ARG 361 HD3 0.14 -0.00 -0.32 -0.04 3.22 2.99 3d47H1 PRO 362 HA 0.18 0.10 0.35 -0.51 4.44 4.56 3d47H1 PRO 362 HB2 0.10 -0.15 0.05 -0.04 2.28 2.24 3d47H1 PRO 362 HB3 0.10 0.05 0.04 -0.04 2.02 2.17 3d47H1 PRO 362 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3d47H1 PRO 362 HG3 0.08 0.20 0.08 -0.04 2.03 2.34 3d47H1 PRO 362 HD2 0.08 0.03 0.19 -0.04 3.68 3.95 3d47H1 PRO 362 HD3 0.08 0.20 0.26 -0.04 3.65 4.14 3d47H1 GLN 363 H 0.07 0.19 0.15 -0.55 8.47 8.33 3d47H1 GLN 363 HA -0.24 0.20 0.45 -0.75 4.36 4.02 3d47H1 GLN 363 HB2 -0.23 0.07 0.16 -0.04 2.15 2.11 3d47H1 GLN 363 HB3 -0.35 -0.08 0.10 -0.04 2.02 1.66 3d47H1 GLN 363 HG2 -0.53 -0.21 -0.02 -0.04 2.40 1.60 3d47H1 GLN 363 HG3 -0.67 0.07 -0.12 -0.04 2.39 1.62 3d47H1 GLN 363 HE21 -0.32 0.04 0.17 -0.04 6.97 6.82 3d47H1 GLN 363 HE22 0.04 0.03 0.12 -0.04 7.69 7.84 3d47H1 PHE 364 H 0.06 0.03 -0.23 -0.55 8.34 7.65 3d47H1 PHE 364 HA -0.00 0.50 0.85 -0.75 4.62 5.21 3d47H1 PHE 364 HB2 0.03 -0.05 -0.04 -0.04 3.15 3.05 3d47H1 PHE 364 HB3 0.04 -0.11 -0.03 -0.04 3.06 2.92 3d47H1 PHE 364 HD2 -0.11 0.27 -0.05 -0.04 7.28 7.35 3d47H1 PHE 364 HE2 -0.34 0.12 -0.10 -0.04 7.38 7.02 3d47H1 PHE 364 HZ 0.05 -0.10 0.02 -0.04 7.32 7.24 3d47H1 ASP 365 H 0.11 0.41 -0.45 -0.55 8.40 7.93 3d47H1 ASP 365 HA 0.10 -0.01 0.41 -0.75 4.63 4.38 3d47H1 ASP 365 HB2 0.09 -0.02 0.10 -0.04 2.71 2.84 3d47H1 ASP 365 HB3 0.10 0.10 0.03 -0.04 2.70 2.89 3d47H1 PRO 366 HA 0.07 0.04 0.38 -0.51 4.44 4.41 3d47H1 PRO 366 HB2 0.02 0.02 0.12 -0.04 2.28 2.39 3d47H1 PRO 366 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 3d47H1 PRO 366 HG2 0.01 -0.01 -0.09 -0.04 2.03 1.90 3d47H1 PRO 366 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 3d47H1 PRO 366 HD2 0.05 0.17 0.44 -0.04 3.68 4.29 3d47H1 PRO 366 HD3 0.06 0.16 -0.09 -0.04 3.65 3.74 3d47H1 ILE 367 H 0.08 0.32 0.04 -0.55 8.25 8.14 3d47H1 ILE 367 HA 0.01 0.09 0.41 -0.75 4.18 3.94 3d47H1 ILE 367 HB 0.04 -0.01 0.08 -0.04 1.89 1.97 3d47H1 ILE 367 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.39 3d47H1 ILE 367 HG13 0.07 -0.04 -0.02 -0.04 1.21 1.18 3d47H1 ILE 367 HG23 0.07 0.10 -0.11 -0.04 0.93 0.95 3d47H1 ILE 367 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 3d47H1 LEU 368 H 0.13 0.12 -0.34 -0.55 8.37 7.73 3d47H1 LEU 368 HA 0.18 0.24 0.93 -0.75 4.35 4.94 3d47H1 LEU 368 HB2 0.18 -0.09 -0.05 -0.04 1.64 1.64 3d47H1 LEU 368 HB3 0.15 0.06 -0.19 -0.04 1.64 1.62 3d47H1 LEU 368 HG 0.21 0.08 -0.11 -0.04 1.64 1.78 3d47H1 LEU 368 HD13 0.24 0.02 -0.29 -0.04 0.93 0.86 3d47H1 LEU 368 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 3d47H1 LEU 369 H 0.11 0.71 0.27 -0.55 8.37 8.91 3d47H1 LEU 369 HA 0.05 0.09 0.70 -0.75 4.35 4.44 3d47H1 LEU 369 HB2 0.05 -0.03 0.03 -0.04 1.64 1.65 3d47H1 LEU 369 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 3d47H1 LEU 369 HG -0.01 -0.02 -0.28 -0.04 1.64 1.29 3d47H1 LEU 369 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 3d47H1 LEU 369 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 3d47H1 ASP 370 H 0.05 0.14 0.15 -0.55 8.40 8.19 3d47H1 ASP 370 HA 0.05 0.03 0.28 -0.75 4.63 4.23 3d47H1 ASP 370 HB2 0.05 -0.10 -0.23 -0.04 2.71 2.38 3d47H1 ASP 370 HB3 0.08 0.22 0.28 -0.04 2.70 3.23 3d47H1 GLU 371 H 0.07 0.06 -0.26 -0.55 8.60 7.93 3d47H1 GLU 371 HA 0.09 0.15 0.41 -0.75 4.29 4.19 3d47H1 GLU 371 HB2 0.11 -0.01 -0.13 -0.04 2.09 2.02 3d47H1 GLU 371 HB3 0.09 -0.04 0.04 -0.04 1.99 2.04 3d47H1 GLU 371 HG2 0.09 0.26 -0.08 -0.04 2.34 2.57 3d47H1 GLU 371 HG3 0.09 -0.03 -0.02 -0.04 2.34 2.34 3d47H1 PRO 372 HA 0.02 0.09 0.47 -0.51 4.44 4.51 3d47H1 PRO 372 HB2 0.00 0.01 -0.06 -0.04 2.28 2.20 3d47H1 PRO 372 HB3 0.04 0.12 0.07 -0.04 2.02 2.20 3d47H1 PRO 372 HG2 0.16 -0.13 -0.01 -0.04 2.03 2.01 3d47H1 PRO 372 HG3 0.11 0.12 -0.00 -0.04 2.03 2.22 3d47H1 PRO 372 HD2 0.10 -0.10 0.23 -0.04 3.68 3.87 3d47H1 PRO 372 HD3 0.09 0.44 0.25 -0.04 3.65 4.39 3d47H1 VAL 373 H -0.05 0.28 0.17 -0.55 8.24 8.09 3d47H1 VAL 373 HA -0.08 0.08 0.70 -0.75 4.13 4.08 3d47H1 VAL 373 HB -0.19 0.02 0.02 -0.04 2.12 1.93 3d47H1 VAL 373 HG13 0.07 0.03 -0.21 -0.04 0.97 0.82 3d47H1 VAL 373 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.77 3d47H1 PRO 374 HA -0.30 0.16 0.23 -0.51 4.44 4.02 3d47H1 PRO 374 HB2 -0.56 -0.09 -0.25 -0.04 2.28 1.34 3d47H1 PRO 374 HB3 -0.75 0.06 -0.26 -0.04 2.02 1.03 3d47H1 PRO 374 HG2 -0.65 0.02 -0.02 -0.04 2.03 1.34 3d47H1 PRO 374 HG3 -0.84 0.04 -0.09 -0.04 2.03 1.09 3d47H1 PRO 374 HD2 -0.83 0.07 0.12 -0.04 3.68 2.99 3d47H1 PRO 374 HD3 -0.75 0.10 0.00 -0.04 3.65 2.96 3d47H1 VAL 375 H -0.18 0.90 0.32 -0.55 8.24 8.73 3d47H1 VAL 375 HA -0.17 0.11 0.91 -0.75 4.13 4.22 3d47H1 VAL 375 HB -0.09 0.03 0.25 -0.04 2.12 2.26 3d47H1 VAL 375 HG13 -0.09 -0.00 -0.04 -0.04 0.97 0.80 3d47H1 VAL 375 HG23 -0.09 0.03 0.01 -0.04 0.95 0.85 3d47H1 ASN 376 H -0.21 0.20 0.13 -0.55 8.53 8.11 3d47H1 ASN 376 HA -0.20 0.31 0.43 -0.75 4.76 4.55 3d47H1 ASN 376 HB2 -0.11 -0.09 -0.10 -0.04 2.88 2.54 3d47H1 ASN 376 HB3 -0.11 0.17 0.20 -0.04 2.79 3.00 3d47H1 ASN 376 HD21 -0.07 -0.00 0.06 -0.04 7.03 6.97 3d47H1 ASN 376 HD22 -0.08 -0.03 0.09 -0.04 7.74 7.68 3d47H1 GLY 377 H -0.53 0.02 -0.37 -0.55 8.43 7.00 3d47H1 GLY 377 HA2 -1.11 -0.10 0.02 -0.51 4.01 2.31 3d47H1 GLY 377 HA3 -0.51 0.26 -0.10 -0.51 4.01 3.15 3d47H1 ARG 378 H -0.19 0.22 -0.59 -0.55 8.46 7.35 3d47H1 ARG 378 HA 0.18 0.30 0.89 -0.75 4.34 4.95 3d47H1 ARG 378 HB2 -0.04 0.08 -0.08 -0.04 1.90 1.82 3d47H1 ARG 378 HB3 0.00 -0.11 -0.12 -0.04 1.80 1.53 3d47H1 ARG 378 HG2 -0.00 -0.05 -0.08 -0.04 1.67 1.49 3d47H1 ARG 378 HG3 -0.05 0.10 -0.73 -0.04 1.67 0.95 3d47H1 ARG 378 HD2 -0.05 0.07 -0.06 -0.04 3.22 3.14 3d47H1 ARG 378 HD3 -0.02 -0.12 -0.11 -0.04 3.22 2.93 3d47H1 ILE 379 H 0.13 0.58 0.21 -0.55 8.25 8.62 3d47H1 ILE 379 HA -0.04 0.15 0.95 -0.75 4.18 4.49 3d47H1 ILE 379 HB 0.07 -0.02 0.04 -0.04 1.89 1.94 3d47H1 ILE 379 HG12 -0.17 0.14 -0.33 -0.04 1.49 1.10 3d47H1 ILE 379 HG13 -0.22 -0.06 -0.45 -0.04 1.21 0.44 3d47H1 ILE 379 HG23 -0.12 0.01 -0.24 -0.04 0.93 0.53 3d47H1 ILE 379 HD13 -0.39 -0.02 -0.33 -0.04 0.88 0.11 3d47H1 HIS 380 H 0.06 0.16 0.12 -0.55 8.41 8.21 3d47H1 HIS 380 HA -0.08 0.22 0.74 -0.75 4.63 4.76 3d47H1 HIS 380 HB2 -0.05 0.08 0.11 -0.04 3.26 3.36 3d47H1 HIS 380 HB3 -0.05 -0.08 0.12 -0.04 3.20 3.14 3d47H1 HIS 380 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.87 3d47H1 HIS 380 HE1 -0.02 0.03 0.05 -0.04 7.75 7.77 3d47H1 LYS 381 H -0.66 0.77 0.36 -0.55 8.42 8.34 3d47H1 LYS 381 HA -0.34 0.06 0.33 -0.75 4.32 3.61 3d47H1 LYS 381 HB2 -0.49 -0.03 0.05 -0.04 1.87 1.37 3d47H1 LYS 381 HB3 -0.40 0.15 0.11 -0.04 1.79 1.61 3d47H1 LYS 381 HG2 -0.52 0.03 0.19 -0.04 1.46 1.12 3d47H1 LYS 381 HG3 -0.07 -0.03 -0.16 -0.04 1.46 1.17 3d47H1 LYS 381 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 3d47H1 LYS 381 HD3 -0.19 0.06 0.05 -0.04 1.68 1.57 3d47H1 LYS 381 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 3d47H1 LYS 381 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 3d47H1 SER 382 H 0.38 0.11 -0.25 -0.55 8.46 8.15 3d47H1 SER 382 HA 0.12 0.10 0.40 -0.75 4.49 4.36 3d47H1 SER 382 HB2 0.08 0.05 0.05 -0.04 3.95 4.09 3d47H1 SER 382 HB3 0.21 0.02 0.09 -0.04 3.93 4.20 3d47H1 VAL 383 H 0.07 0.38 -0.39 -0.55 8.24 7.74 3d47H1 VAL 383 HA 0.04 0.06 0.39 -0.75 4.13 3.87 3d47H1 VAL 383 HB -0.01 0.15 0.01 -0.04 2.12 2.22 3d47H1 VAL 383 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 3d47H1 VAL 383 HG23 0.02 -0.04 0.08 -0.04 0.95 0.96 3d47H1 LEU 384 H -0.01 0.36 -0.43 -0.55 8.37 7.73 3d47H1 LEU 384 HA 0.11 0.15 0.62 -0.75 4.35 4.47 3d47H1 LEU 384 HB2 -0.23 0.14 0.04 -0.04 1.64 1.55 3d47H1 LEU 384 HB3 -0.34 -0.11 0.09 -0.04 1.64 1.24 3d47H1 LEU 384 HG -0.18 0.04 -0.14 -0.04 1.64 1.32 3d47H1 LEU 384 HD13 -0.49 -0.03 -0.18 -0.04 0.93 0.19 3d47H1 LEU 384 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.65 3d47H1 ASP 385 H 0.12 0.35 -0.46 -0.55 8.40 7.87 3d47H1 ASP 385 HA 0.19 0.03 0.50 -0.75 4.63 4.59 3d47H1 ASP 385 HB2 0.09 0.19 0.23 -0.04 2.71 3.18 3d47H1 ASP 385 HB3 0.08 -0.03 0.18 -0.04 2.70 2.88 3d47H1 LYS 386 H 0.17 0.71 0.12 -0.55 8.42 8.86 3d47H1 LYS 386 HA 0.06 0.13 0.64 -0.75 4.32 4.39 3d47H1 LYS 386 HB2 0.12 -0.04 -0.05 -0.04 1.87 1.86 3d47H1 LYS 386 HB3 0.08 -0.01 0.04 -0.04 1.79 1.85 3d47H1 LYS 386 HG2 0.06 0.04 -0.10 -0.04 1.46 1.43 3d47H1 LYS 386 HG3 0.09 -0.05 -0.62 -0.04 1.46 0.84 3d47H1 LYS 386 HD2 0.10 0.12 0.04 -0.04 1.69 1.91 3d47H1 LYS 386 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 3d47H1 LYS 386 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 3d47H1 LYS 386 HE3 0.06 0.06 -0.03 -0.04 2.99 3.03 3d47H1 PRO 387 HA -0.04 0.10 -0.03 -0.51 4.44 3.97 3d47H1 PRO 387 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.22 3d47H1 PRO 387 HB3 -0.01 0.06 -0.00 -0.04 2.02 2.03 3d47H1 PRO 387 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 3d47H1 PRO 387 HG3 -0.00 0.12 -0.06 -0.04 2.03 2.04 3d47H1 PRO 387 HD2 0.04 0.08 0.11 -0.04 3.68 3.88 3d47H1 PRO 387 HD3 0.03 0.18 0.15 -0.04 3.65 3.97 3d47H1 GLY 388 H -0.10 0.53 0.12 -0.55 8.43 8.43 3d47H1 GLY 388 HA2 -0.23 0.03 0.52 -0.51 4.01 3.82 3d47H1 GLY 388 HA3 -0.10 0.05 0.60 -0.51 4.01 4.05 3d47H1 PHE 389 H -0.01 0.12 0.31 -0.55 8.34 8.20 3d47H1 PHE 389 HA -0.69 0.12 0.77 -0.75 4.62 4.07 3d47H1 PHE 389 HB2 -0.08 0.02 0.16 -0.04 3.15 3.20 3d47H1 PHE 389 HB3 -0.18 -0.06 0.12 -0.04 3.06 2.91 3d47H1 PHE 389 HD2 -0.05 0.08 0.02 -0.04 7.28 7.30 3d47H1 PHE 389 HE2 0.10 0.12 0.06 -0.04 7.38 7.62 3d47H1 PHE 389 HZ 0.01 -0.05 0.03 -0.04 7.32 7.27 3d47H1 GLY 390 H 0.03 0.58 -0.21 -0.55 8.43 8.28 3d47H1 GLY 390 HA2 0.10 0.06 0.13 -0.51 4.01 3.78 3d47H1 GLY 390 HA3 0.17 0.09 0.31 -0.51 4.01 4.07 3d47H1 VAL 391 H 0.14 -0.02 -0.19 -0.55 8.24 7.62 3d47H1 VAL 391 HA 0.14 0.38 1.00 -0.75 4.13 4.90 3d47H1 VAL 391 HB 0.20 -0.01 0.06 -0.04 2.12 2.33 3d47H1 VAL 391 HG13 0.10 0.05 -0.28 -0.04 0.97 0.80 3d47H1 VAL 391 HG23 0.10 -0.06 -0.20 -0.04 0.95 0.76 3d47H1 GLU 392 H 0.19 0.41 0.25 -0.55 8.60 8.91 3d47H1 GLU 392 HA 0.32 0.16 0.83 -0.75 4.29 4.85 3d47H1 GLU 392 HB2 0.06 -0.01 0.00 -0.04 2.09 2.11 3d47H1 GLU 392 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 3d47H1 GLU 392 HG2 0.10 0.02 -0.01 -0.04 2.34 2.42 3d47H1 GLU 392 HG3 0.11 0.04 -0.36 -0.04 2.34 2.09 3d47H1 LEU 393 H -0.46 0.16 0.10 -0.55 8.37 7.62 3d47H1 LEU 393 HA -0.33 0.17 0.63 -0.75 4.35 4.06 3d47H1 LEU 393 HB2 -1.68 -0.02 -0.01 -0.04 1.64 -0.11 3d47H1 LEU 393 HB3 -0.60 0.01 0.08 -0.04 1.64 1.08 3d47H1 LEU 393 HG -0.36 0.00 -0.46 -0.04 1.64 0.77 3d47H1 LEU 393 HD13 -0.19 0.01 -0.08 -0.04 0.93 0.63 3d47H1 LEU 393 HD23 -0.45 -0.00 -0.14 -0.04 0.89 0.25 3d47H1 ASN 394 H -0.09 0.65 0.26 -0.55 8.53 8.80 3d47H1 ASN 394 HA -0.09 0.07 0.61 -0.75 4.76 4.60 3d47H1 ASN 394 HB2 -0.02 0.04 -0.08 -0.04 2.88 2.78 3d47H1 ASN 394 HB3 -0.05 0.01 0.22 -0.04 2.79 2.94 3d47H1 ASN 394 HD21 -0.05 -0.04 -0.07 -0.04 7.03 6.84 3d47H1 ASN 394 HD22 -0.02 0.38 -0.01 -0.04 7.74 8.04 3d47H1 ARG 395 H -0.16 0.33 0.18 -0.55 8.46 8.25 3d47H1 ARG 395 HA -0.25 0.09 0.44 -0.75 4.34 3.87 3d47H1 ARG 395 HB2 -0.16 0.00 0.07 -0.04 1.90 1.77 3d47H1 ARG 395 HB3 -0.21 0.04 0.11 -0.04 1.80 1.70 3d47H1 ARG 395 HG2 -0.38 -0.03 -0.06 -0.04 1.67 1.16 3d47H1 ARG 395 HG3 -0.26 0.10 -0.05 -0.04 1.67 1.41 3d47H1 ARG 395 HD2 -0.16 0.02 0.01 -0.04 3.22 3.05 3d47H1 ARG 395 HD3 -0.20 0.01 -0.01 -0.04 3.22 2.98 3d47H1 ASP 396 H -0.12 -0.01 -0.42 -0.55 8.40 7.29 3d47H1 ASP 396 HA -0.14 0.10 0.43 -0.75 4.63 4.26 3d47H1 ASP 396 HB2 -0.09 -0.05 0.00 -0.04 2.71 2.53 3d47H1 ASP 396 HB3 -0.11 0.01 -0.05 -0.04 2.70 2.51 3d47H1 CYS 397 H -0.16 0.22 -0.37 -0.55 8.50 7.65 3d47H1 CYS 397 HA -0.26 0.04 0.42 -0.75 4.58 4.02 3d47H1 CYS 397 HB2 -0.13 0.04 -0.02 -0.04 2.97 2.82 3d47H1 CYS 397 HB3 -0.09 -0.07 -0.01 -0.04 2.97 2.76 3d47H1 HIS 398 H -0.18 0.07 0.07 -0.55 8.41 7.83 3d47H1 HIS 398 HA -0.09 0.25 0.65 -0.75 4.63 4.69 3d47H1 HIS 398 HB2 -0.05 -0.10 0.23 -0.04 3.26 3.30 3d47H1 HIS 398 HB3 -0.06 0.04 0.12 -0.04 3.20 3.25 3d47H1 HIS 398 HD2 -0.02 -0.06 0.06 -0.04 6.97 6.90 3d47H1 HIS 398 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 3d47H1 LEU 399 H -0.14 0.44 -0.14 -0.55 8.37 7.98 3d47H1 LEU 399 HA -0.10 0.02 0.33 -0.75 4.35 3.85 3d47H1 LEU 399 HB2 -0.38 0.07 0.05 -0.04 1.64 1.33 3d47H1 LEU 399 HB3 -0.30 -0.03 -0.12 -0.04 1.64 1.15 3d47H1 LEU 399 HG -0.10 -0.08 -0.16 -0.04 1.64 1.25 3d47H1 LEU 399 HD13 -0.20 0.00 -0.17 -0.04 0.93 0.52 3d47H1 LEU 399 HD23 -0.54 -0.01 -0.14 -0.04 0.89 0.16 3d47H1 LYS 400 H -0.24 0.38 0.41 -0.55 8.42 8.42 3d47H1 LYS 400 HA -0.03 0.18 0.94 -0.75 4.32 4.66 3d47H1 LYS 400 HB2 -1.27 -0.03 0.20 -0.04 1.87 0.73 3d47H1 LYS 400 HB3 -0.27 -0.01 0.03 -0.04 1.79 1.50 3d47H1 LYS 400 HG2 -0.14 0.05 -0.08 -0.04 1.46 1.25 3d47H1 LYS 400 HG3 -0.32 0.14 0.08 -0.04 1.46 1.32 3d47H1 LYS 400 HD2 -0.32 -0.05 0.02 -0.04 1.69 1.31 3d47H1 LYS 400 HD3 -0.10 0.00 0.02 -0.04 1.68 1.57 3d47H1 LYS 400 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 3d47H1 LYS 400 HE3 -0.07 -0.05 0.09 -0.04 2.99 2.92 3d47H1 ARG 401 H 0.11 0.22 0.09 -0.55 8.46 8.33 3d47H1 ARG 401 HA -0.01 0.25 0.97 -0.75 4.34 4.80 3d47H1 ARG 401 HB2 0.30 -0.03 0.02 -0.04 1.90 2.15 3d47H1 ARG 401 HB3 0.11 -0.01 0.21 -0.04 1.80 2.06 3d47H1 ARG 401 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.56 3d47H1 ARG 401 HG3 -0.09 0.09 -0.06 -0.04 1.67 1.57 3d47H1 ARG 401 HD2 -0.72 0.36 0.19 -0.04 3.22 3.01 3d47H1 ARG 401 HD3 -0.90 -0.10 -0.02 -0.04 3.22 2.16 3d47H1 PRO 402 HA -0.12 0.11 0.51 -0.51 4.44 4.42 3d47H1 PRO 402 HB2 -0.74 0.02 -0.01 -0.04 2.28 1.51 3d47H1 PRO 402 HB3 0.09 -0.00 0.05 -0.04 2.02 2.12 3d47H1 PRO 402 HG2 0.00 0.01 0.04 -0.04 2.03 2.03 3d47H1 PRO 402 HG3 0.24 -0.06 0.04 -0.04 2.03 2.21 3d47H1 PRO 402 HD2 0.16 0.24 0.31 -0.04 3.68 4.36 3d47H1 PRO 402 HD3 0.35 0.12 -0.17 -0.04 3.65 3.90 3d47H1 TYR 403 H -0.02 0.18 -0.10 -0.55 8.29 7.80 3d47H1 TYR 403 HA 0.01 0.22 0.93 -0.75 4.56 4.97 3d47H1 TYR 403 HB2 -0.03 -0.03 -0.10 -0.04 3.06 2.86 3d47H1 TYR 403 HB3 -0.04 0.07 -0.02 -0.04 2.98 2.95 3d47H1 TYR 403 HD2 0.05 -0.01 -0.20 -0.04 7.15 6.94 3d47H1 TYR 403 HE2 0.16 0.08 -0.03 -0.04 6.85 7.01 3d47H1 SER 404 H 0.13 0.33 0.22 -0.55 8.46 8.59 3d47H1 SER 404 HA 0.03 0.11 0.69 -0.75 4.49 4.57 3d47H1 SER 404 HB2 -0.06 0.03 0.09 -0.04 3.95 3.97 3d47H1 SER 404 HB3 -0.02 0.06 -0.14 -0.04 3.93 3.79 3d47H1 HIS 405 H -0.25 0.29 0.09 -0.55 8.41 7.99 3d47H1 HIS 405 HA -0.03 0.19 0.56 -0.75 4.63 4.60 3d47H1 HIS 405 HB2 -0.05 0.00 0.11 -0.04 3.26 3.28 3d47H1 HIS 405 HB3 -0.06 0.22 -0.09 -0.04 3.20 3.22 3d47H1 HIS 405 HD2 -0.02 0.01 0.04 -0.04 6.97 6.95 3d47H1 HIS 405 HE1 -0.04 0.41 0.21 -0.04 7.75 8.28