============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 8 0.900 0.015 4.006 -22.377 -99.200 -91.000 TYR 23 0.840 5.744 22.889 -9.819 -99.200 -91.000 PHE 27 1.000 11.973 17.492 -3.797 -99.200 -91.000 TRP 30 1.040 14.170 10.311 -11.796 -99.200 -91.000 TRP6 30 1.020 15.408 10.936 -9.873 -99.200 -91.000 TYR 45 0.840 -0.769 -5.102 -0.376 -99.200 -91.000 PHE 50 1.000 2.549 -15.282 14.169 -99.200 -91.000 PHE 70 1.000 3.285 -15.309 -4.498 -99.200 -91.000 HIS 78 0.900 9.110 -7.395 -6.842 -99.200 -91.000 HIS 79 0.900 7.974 -13.148 -4.180 -99.200 -91.000 HIS 83 0.900 6.609 -9.377 12.472 -99.200 -91.000 HIS 84 0.900 1.143 -5.540 10.246 -99.200 -91.000 TYR 90 0.840 -4.878 -11.605 17.432 -99.200 -91.000 TYR 98 0.840 3.146 -4.978 -6.187 -99.200 -91.000 TRP 99 1.040 -0.679 -12.283 -10.461 -99.200 -91.000 TRP6 99 1.020 -0.910 -12.097 -8.108 -99.200 -91.000 HIS 106 0.900 -10.855 -15.690 -12.590 -99.200 -91.000 TRP 108 1.040 -0.969 -18.129 -8.627 -99.200 -91.000 TRP6 108 1.020 -1.510 -17.264 -6.497 -99.200 -91.000 TRP 117 1.040 -2.273 -23.670 1.225 -99.200 -91.000 TRP6 117 1.020 -2.742 -21.537 2.144 -99.200 -91.000 TRP 118 1.040 -8.948 -18.705 0.191 -99.200 -91.000 TRP6 118 1.020 -7.626 -17.335 1.587 -99.200 -91.000 PHE 130 1.000 -4.016 -19.306 6.939 -99.200 -91.000 PHE 131 1.000 -4.378 -10.317 6.237 -99.200 -91.000 PHE 142 1.000 -0.322 1.837 -11.552 -99.200 -91.000 TYR 146 0.840 8.951 4.322 -7.959 -99.200 -91.000 PHE 148 1.000 13.796 4.453 -5.158 -99.200 -91.000 HIS 169 0.900 8.729 16.317 -7.809 -99.200 -91.000 TYR 171 0.840 2.064 20.642 -7.661 -99.200 -91.000 TRP 172 1.040 1.230 20.381 0.605 -99.200 -91.000 TRP6 172 1.020 1.944 18.355 1.577 -99.200 -91.000 PHE 179 1.000 -4.085 8.284 -8.303 -99.200 -91.000 TRP 186 1.040 -14.253 16.466 -9.961 -99.200 -91.000 TRP6 186 1.020 -12.573 17.969 -9.263 -99.200 -91.000 HIS 211 0.900 -15.953 3.219 -0.511 -99.200 -91.000 TRP 223 1.040 17.066 1.205 7.528 -99.200 -91.000 TRP6 223 1.020 14.808 0.459 7.529 -99.200 -91.000 TYR 234 0.840 13.810 5.649 7.837 -99.200 -91.000 PHE 248 1.000 -3.929 11.080 13.896 -99.200 -91.000 TYR 259 0.840 -12.845 2.505 4.532 -99.200 -91.000 PHE 263 1.000 6.289 2.368 9.909 -99.200 -91.000 PHE 273 1.000 11.568 -8.023 12.246 -99.200 -91.000 TYR 278 0.840 5.570 -2.500 2.070 -99.200 -91.000 HIS 282 0.900 -6.161 -1.401 2.166 -99.200 -91.000 TRP 283 1.040 -5.571 6.533 3.527 -99.200 -91.000 TRP6 283 1.020 -5.804 8.211 5.164 -99.200 -91.000 TRP 292 1.040 -2.826 11.944 8.458 -99.200 -91.000 TRP6 292 1.020 -0.712 11.103 7.821 -99.200 -91.000 HIS 296 0.900 -1.272 13.990 12.252 -99.200 -91.000 HIS 299 0.900 3.177 13.628 4.524 -99.200 -91.000 PHE 303 1.000 6.179 18.795 1.980 -99.200 -91.000 PHE 306 1.000 12.534 13.777 -0.120 -99.200 -91.000 PHE 307 1.000 9.865 20.327 -0.332 -99.200 -91.000 TYR 319 0.840 8.705 2.417 -2.175 -99.200 -91.000 HIS 320 0.900 3.478 8.643 -2.886 -99.200 -91.000 PHE 325 1.000 -7.629 -0.179 -5.252 -99.200 -91.000 TYR 332 0.840 -10.669 -4.853 0.290 -99.200 -91.000 TYR 334 0.840 -10.223 -9.191 5.988 -99.200 -91.000 HIS 338 0.900 -7.358 -8.467 15.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a17A1 MET 1 HA -0.01 -0.11 0.21 -0.75 4.52 3.86 3a17A1 MET 1 HB2 -0.01 0.01 0.02 -0.04 2.15 2.12 3a17A1 MET 1 HB3 -0.01 0.06 -0.12 -0.04 2.03 1.92 3a17A1 MET 1 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.52 3a17A1 MET 1 HG3 -0.04 -0.01 0.02 -0.04 2.56 2.48 3a17A1 MET 1 HE3 -0.06 0.02 -0.27 -0.04 2.10 1.75 3a17A1 GLU 2 H 0.00 0.15 0.10 -0.55 8.60 8.31 3a17A1 GLU 2 HA 0.01 0.03 0.54 -0.75 4.29 4.11 3a17A1 GLU 2 HB2 0.02 0.20 -0.04 -0.04 2.09 2.23 3a17A1 GLU 2 HB3 0.02 0.05 -0.07 -0.04 1.99 1.94 3a17A1 GLU 2 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 3a17A1 GLU 2 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 3a17A1 SER 3 H 0.00 0.12 0.19 -0.55 8.46 8.23 3a17A1 SER 3 HA 0.01 0.05 0.91 -0.75 4.49 4.70 3a17A1 SER 3 HB2 -0.00 0.07 0.12 -0.04 3.95 4.09 3a17A1 SER 3 HB3 -0.01 0.09 0.14 -0.04 3.93 4.10 3a17A1 ALA 4 H -0.00 0.09 0.17 -0.55 8.40 8.11 3a17A1 ALA 4 HA -0.01 0.06 0.49 -0.75 4.34 4.12 3a17A1 ALA 4 HB3 -0.03 0.02 0.11 -0.04 1.41 1.48 3a17A1 ILE 5 H -0.04 0.00 -0.13 -0.55 8.25 7.53 3a17A1 ILE 5 HA -0.10 0.14 0.66 -0.75 4.18 4.12 3a17A1 ILE 5 HB -0.05 -0.07 0.06 -0.04 1.89 1.78 3a17A1 ILE 5 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.26 3a17A1 ILE 5 HG13 -0.05 -0.10 -0.02 -0.04 1.21 1.00 3a17A1 ILE 5 HG23 -0.10 0.04 -0.21 -0.04 0.93 0.61 3a17A1 ILE 5 HD13 -0.03 0.05 -0.00 -0.04 0.88 0.85 3a17A1 GLY 6 H -0.14 0.19 0.19 -0.55 8.43 8.13 3a17A1 GLY 6 HA2 -0.04 0.06 0.44 -0.51 4.01 3.95 3a17A1 GLY 6 HA3 -0.13 0.04 0.36 -0.51 4.01 3.77 3a17A1 GLU 7 H 0.01 0.13 0.19 -0.55 8.60 8.38 3a17A1 GLU 7 HA -0.02 0.13 0.35 -0.75 4.29 4.00 3a17A1 GLU 7 HB2 0.06 -0.08 0.20 -0.04 2.09 2.23 3a17A1 GLU 7 HB3 0.04 0.05 0.04 -0.04 1.99 2.07 3a17A1 GLU 7 HG2 0.01 0.06 0.10 -0.04 2.34 2.46 3a17A1 GLU 7 HG3 0.01 0.01 0.13 -0.04 2.34 2.45 3a17A1 HIS 8 H 0.16 0.03 -0.10 -0.55 8.41 7.95 3a17A1 HIS 8 HA -0.01 0.11 0.40 -0.75 4.63 4.39 3a17A1 HIS 8 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 3a17A1 HIS 8 HB3 -0.00 -0.07 0.13 -0.04 3.20 3.21 3a17A1 HIS 8 HD2 -0.01 -0.10 0.04 -0.04 6.97 6.86 3a17A1 HIS 8 HE1 -0.01 0.13 -0.16 -0.04 7.75 7.68 3a17A1 LEU 9 H -0.37 0.47 -0.47 -0.55 8.37 7.45 3a17A1 LEU 9 HA -0.12 0.14 0.79 -0.75 4.35 4.40 3a17A1 LEU 9 HB2 -0.29 0.06 0.04 -0.04 1.64 1.41 3a17A1 LEU 9 HB3 -0.16 -0.05 0.09 -0.04 1.64 1.47 3a17A1 LEU 9 HG -0.97 -0.12 -0.19 -0.04 1.64 0.33 3a17A1 LEU 9 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.65 3a17A1 LEU 9 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 3a17A1 GLN 10 H -0.09 0.31 -0.10 -0.55 8.47 8.04 3a17A1 GLN 10 HA -0.05 0.03 0.62 -0.75 4.36 4.20 3a17A1 GLN 10 HB2 -0.03 0.14 0.15 -0.04 2.15 2.36 3a17A1 GLN 10 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 3a17A1 GLN 10 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 3a17A1 GLN 10 HG3 -0.06 0.07 -0.20 -0.04 2.39 2.16 3a17A1 GLN 10 HE21 -0.01 -0.11 0.03 -0.04 6.97 6.83 3a17A1 GLN 10 HE22 -0.04 0.50 -0.07 -0.04 7.69 8.04 3a17A1 CYS 11 H -0.04 0.24 0.20 -0.55 8.50 8.36 3a17A1 CYS 11 HA -0.02 0.09 0.52 -0.75 4.58 4.41 3a17A1 CYS 11 HB2 -0.02 -0.02 0.08 -0.04 2.97 2.97 3a17A1 CYS 11 HB3 -0.02 0.11 -0.38 -0.04 2.97 2.63 3a17A1 PRO 12 HA -0.02 -0.00 0.58 -0.51 4.44 4.48 3a17A1 PRO 12 HB2 -0.02 0.02 0.08 -0.04 2.28 2.32 3a17A1 PRO 12 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 3a17A1 PRO 12 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3a17A1 PRO 12 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3a17A1 PRO 12 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 3a17A1 PRO 12 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 3a17A1 ARG 13 H -0.03 0.06 0.26 -0.55 8.46 8.20 3a17A1 ARG 13 HA -0.06 0.11 0.54 -0.75 4.34 4.18 3a17A1 ARG 13 HB2 -0.04 -0.12 0.14 -0.04 1.90 1.85 3a17A1 ARG 13 HB3 -0.07 0.22 0.07 -0.04 1.80 1.98 3a17A1 ARG 13 HG2 -0.05 0.01 0.17 -0.04 1.67 1.75 3a17A1 ARG 13 HG3 -0.04 -0.01 0.18 -0.04 1.67 1.77 3a17A1 ARG 13 HD2 -0.03 -0.10 0.08 -0.04 3.22 3.13 3a17A1 ARG 13 HD3 -0.05 0.15 0.14 -0.04 3.22 3.42 3a17A1 THR 14 H -0.09 0.56 0.42 -0.55 8.28 8.62 3a17A1 THR 14 HA -0.05 0.14 0.79 -0.75 4.39 4.52 3a17A1 THR 14 HB -0.04 -0.07 0.18 -0.04 4.32 4.34 3a17A1 THR 14 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 3a17A1 LEU 15 H -0.14 0.52 0.29 -0.55 8.37 8.49 3a17A1 LEU 15 HA -0.17 0.08 0.80 -0.75 4.35 4.30 3a17A1 LEU 15 HB2 -0.35 0.23 -0.07 -0.04 1.64 1.41 3a17A1 LEU 15 HB3 -0.53 -0.00 -0.05 -0.04 1.64 1.02 3a17A1 LEU 15 HG -0.40 -0.05 -0.45 -0.04 1.64 0.71 3a17A1 LEU 15 HD13 -1.23 -0.02 -0.44 -0.04 0.93 -0.79 3a17A1 LEU 15 HD23 -0.48 0.03 -0.08 -0.04 0.89 0.32 3a17A1 THR 16 H -0.08 0.10 0.08 -0.55 8.28 7.84 3a17A1 THR 16 HA -0.05 0.15 0.70 -0.75 4.39 4.44 3a17A1 THR 16 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 3a17A1 THR 16 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.01 3a17A1 ARG 17 H -0.03 0.07 0.13 -0.55 8.46 8.08 3a17A1 ARG 17 HA 0.00 0.12 0.55 -0.75 4.34 4.26 3a17A1 ARG 17 HB2 -0.03 0.13 0.10 -0.04 1.90 2.07 3a17A1 ARG 17 HB3 -0.01 -0.14 0.14 -0.04 1.80 1.75 3a17A1 ARG 17 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 3a17A1 ARG 17 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 3a17A1 ARG 17 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3a17A1 ARG 17 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 3a17A1 ARG 18 H 0.02 0.11 0.07 -0.55 8.46 8.11 3a17A1 ARG 18 HA -0.01 0.21 0.78 -0.75 4.34 4.57 3a17A1 ARG 18 HB2 0.02 0.00 0.11 -0.04 1.90 2.00 3a17A1 ARG 18 HB3 0.06 0.01 -0.00 -0.04 1.80 1.83 3a17A1 ARG 18 HG2 0.20 -0.05 -0.10 -0.04 1.67 1.68 3a17A1 ARG 18 HG3 -0.14 0.02 -0.35 -0.04 1.67 1.17 3a17A1 ARG 18 HD2 0.15 -0.03 0.04 -0.04 3.22 3.33 3a17A1 ARG 18 HD3 0.30 0.13 -0.06 -0.04 3.22 3.55 3a17A1 VAL 19 H -0.15 0.08 -0.09 -0.55 8.24 7.53 3a17A1 VAL 19 HA -0.18 0.21 0.69 -0.75 4.13 4.10 3a17A1 VAL 19 HB -0.33 0.07 0.04 -0.04 2.12 1.85 3a17A1 VAL 19 HG13 -0.96 -0.01 -0.20 -0.04 0.97 -0.24 3a17A1 VAL 19 HG23 -0.62 -0.01 -0.15 -0.04 0.95 0.14 3a17A1 PRO 20 HA -0.03 0.12 0.51 -0.51 4.44 4.53 3a17A1 PRO 20 HB2 -0.01 -0.09 0.03 -0.04 2.28 2.17 3a17A1 PRO 20 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 3a17A1 PRO 20 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.96 3a17A1 PRO 20 HG3 -0.01 0.09 0.03 -0.04 2.03 2.09 3a17A1 PRO 20 HD2 -0.06 0.12 0.18 -0.04 3.68 3.88 3a17A1 PRO 20 HD3 -0.05 0.18 0.08 -0.04 3.65 3.82 3a17A1 ASP 21 H -0.01 0.14 0.14 -0.55 8.40 8.13 3a17A1 ASP 21 HA 0.02 0.15 0.35 -0.75 4.63 4.39 3a17A1 ASP 21 HB2 -0.00 -0.04 0.09 -0.04 2.71 2.72 3a17A1 ASP 21 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 3a17A1 THR 22 H 0.01 -0.08 -0.50 -0.55 8.28 7.16 3a17A1 THR 22 HA -0.01 0.17 0.59 -0.75 4.39 4.38 3a17A1 THR 22 HB -0.02 0.03 0.01 -0.04 4.32 4.30 3a17A1 THR 22 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 3a17A1 TYR 23 H 0.09 0.39 -0.31 -0.55 8.29 7.91 3a17A1 TYR 23 HA -0.09 -0.07 0.33 -0.75 4.56 3.98 3a17A1 TYR 23 HB2 -0.15 -0.08 0.02 -0.04 3.06 2.81 3a17A1 TYR 23 HB3 -0.10 0.04 -0.05 -0.04 2.98 2.83 3a17A1 TYR 23 HD2 -0.11 -0.04 -0.16 -0.04 7.15 6.80 3a17A1 TYR 23 HE2 -0.10 0.11 -0.02 -0.04 6.85 6.80 3a17A1 THR 24 H -0.64 0.11 0.14 -0.55 8.28 7.33 3a17A1 THR 24 HA -0.39 0.23 0.88 -0.75 4.39 4.36 3a17A1 THR 24 HB -0.27 -0.09 0.11 -0.04 4.32 4.02 3a17A1 THR 24 HG23 -0.19 0.04 -0.05 -0.04 1.22 0.98 3a17A1 PRO 25 HA -0.46 0.09 0.54 -0.51 4.44 4.11 3a17A1 PRO 25 HB2 -0.52 0.08 0.00 -0.04 2.28 1.80 3a17A1 PRO 25 HB3 -0.76 0.09 0.12 -0.04 2.02 1.44 3a17A1 PRO 25 HG2 -0.21 -0.06 0.02 -0.04 2.03 1.73 3a17A1 PRO 25 HG3 -0.17 0.23 0.13 -0.04 2.03 2.17 3a17A1 PRO 25 HD2 -0.26 0.06 0.22 -0.04 3.68 3.66 3a17A1 PRO 25 HD3 -0.23 0.21 0.12 -0.04 3.65 3.71 3a17A1 PRO 26 HA -0.19 0.10 0.48 -0.51 4.44 4.32 3a17A1 PRO 26 HB2 -0.23 0.00 0.04 -0.04 2.28 2.06 3a17A1 PRO 26 HB3 -0.10 0.01 0.13 -0.04 2.02 2.02 3a17A1 PRO 26 HG2 -1.53 -0.01 0.05 -0.04 2.03 0.49 3a17A1 PRO 26 HG3 -0.30 0.06 0.13 -0.04 2.03 1.87 3a17A1 PRO 26 HD2 -0.70 0.09 0.21 -0.04 3.68 3.24 3a17A1 PRO 26 HD3 -0.21 0.17 0.26 -0.04 3.65 3.82 3a17A1 PHE 27 H -0.67 0.22 -0.15 -0.55 8.34 7.20 3a17A1 PHE 27 HA -0.10 0.13 0.46 -0.75 4.62 4.36 3a17A1 PHE 27 HB2 -0.10 0.08 0.04 -0.04 3.15 3.14 3a17A1 PHE 27 HB3 -0.15 0.06 -0.01 -0.04 3.06 2.92 3a17A1 PHE 27 HD2 -0.24 0.14 -0.36 -0.04 7.28 6.78 3a17A1 PHE 27 HE2 -1.14 -0.04 -0.11 -0.04 7.38 6.06 3a17A1 PHE 27 HZ -0.21 -0.07 -0.08 -0.04 7.32 6.92 3a17A1 PRO 28 HA -0.25 0.11 0.62 -0.51 4.44 4.41 3a17A1 PRO 28 HB2 -0.96 0.01 -0.07 -0.04 2.28 1.22 3a17A1 PRO 28 HB3 -0.23 0.00 0.06 -0.04 2.02 1.81 3a17A1 PRO 28 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 3a17A1 PRO 28 HG3 0.06 0.02 0.05 -0.04 2.03 2.12 3a17A1 PRO 28 HD2 0.11 0.09 0.17 -0.04 3.68 4.01 3a17A1 PRO 28 HD3 0.04 0.13 0.12 -0.04 3.65 3.90 3a17A1 MET 29 H -0.54 0.26 0.25 -0.55 8.47 7.89 3a17A1 MET 29 HA -0.51 0.18 0.48 -0.75 4.52 3.92 3a17A1 MET 29 HB2 -1.14 -0.03 -0.06 -0.04 2.15 0.88 3a17A1 MET 29 HB3 -0.40 -0.03 0.05 -0.04 2.03 1.61 3a17A1 MET 29 HG2 -0.16 0.08 -0.63 -0.04 2.63 1.88 3a17A1 MET 29 HG3 -0.66 -0.12 -0.17 -0.04 2.56 1.57 3a17A1 MET 29 HE3 -0.20 -0.05 -0.26 -0.04 2.10 1.56 3a17A1 TRP 30 H 0.16 0.71 0.38 -0.55 7.97 8.68 3a17A1 TRP 30 HA -0.01 0.22 0.92 -0.75 4.62 4.99 3a17A1 TRP 30 HB2 -0.04 0.12 0.04 -0.04 3.23 3.32 3a17A1 TRP 30 HB3 -0.02 0.02 0.03 -0.04 3.23 3.23 3a17A1 TRP 30 HD1 -0.00 0.33 -0.38 -0.04 7.22 7.13 3a17A1 TRP 30 HE1 0.01 -0.10 -0.17 -0.04 10.20 9.90 3a17A1 TRP 30 HE3 -0.02 0.10 -0.16 -0.04 7.59 7.48 3a17A1 TRP 30 HZ2 0.03 -0.02 -0.11 -0.04 7.44 7.29 3a17A1 TRP 30 HZ3 0.07 0.12 -0.43 -0.04 7.13 6.85 3a17A1 TRP 30 HH2 0.04 0.05 -0.13 -0.04 7.19 7.11 3a17A1 VAL 31 H 0.19 0.21 0.20 -0.55 8.24 8.30 3a17A1 VAL 31 HA 0.18 0.15 0.93 -0.75 4.13 4.64 3a17A1 VAL 31 HB 0.03 0.03 0.26 -0.04 2.12 2.41 3a17A1 VAL 31 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 3a17A1 VAL 31 HG23 0.04 0.05 -0.06 -0.04 0.95 0.93 3a17A1 GLY 32 H 0.27 0.08 0.13 -0.55 8.43 8.36 3a17A1 GLY 32 HA2 0.06 0.19 0.74 -0.51 4.01 4.48 3a17A1 GLY 32 HA3 0.17 -0.02 0.33 -0.51 4.01 3.97 3a17A1 ARG 33 H 0.02 0.82 0.38 -0.55 8.46 9.13 3a17A1 ARG 33 HA 0.04 0.20 0.93 -0.75 4.34 4.75 3a17A1 ARG 33 HB2 0.02 -0.01 -0.18 -0.04 1.90 1.69 3a17A1 ARG 33 HB3 0.03 -0.08 -0.09 -0.04 1.80 1.63 3a17A1 ARG 33 HG2 0.04 0.05 -0.33 -0.04 1.67 1.40 3a17A1 ARG 33 HG3 0.04 0.04 -0.31 -0.04 1.67 1.40 3a17A1 ARG 33 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.10 3a17A1 ARG 33 HD3 0.03 0.08 0.00 -0.04 3.22 3.29 3a17A1 ALA 34 H 0.08 0.33 0.22 -0.55 8.40 8.48 3a17A1 ALA 34 HA 0.04 -0.04 0.48 -0.75 4.34 4.06 3a17A1 ALA 34 HB3 0.08 0.04 0.13 -0.04 1.41 1.61 3a17A1 ASP 35 H -0.01 0.10 0.16 -0.55 8.40 8.10 3a17A1 ASP 35 HA -0.17 0.16 0.69 -0.75 4.63 4.56 3a17A1 ASP 35 HB2 -0.15 -0.06 0.22 -0.04 2.71 2.67 3a17A1 ASP 35 HB3 -0.05 0.06 0.12 -0.04 2.70 2.80 3a17A1 ASP 36 H -0.45 0.14 0.15 -0.55 8.40 7.69 3a17A1 ASP 36 HA -0.35 0.20 0.16 -0.75 4.63 3.89 3a17A1 ASP 36 HB2 -0.09 0.06 0.11 -0.04 2.71 2.74 3a17A1 ASP 36 HB3 -0.37 0.01 0.12 -0.04 2.70 2.42 3a17A1 ALA 37 H -0.09 -0.04 -0.50 -0.55 8.40 7.22 3a17A1 ALA 37 HA -0.01 0.07 0.54 -0.75 4.34 4.19 3a17A1 ALA 37 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.38 3a17A1 LEU 38 H 0.00 0.39 -0.11 -0.55 8.37 8.10 3a17A1 LEU 38 HA 0.07 0.13 0.71 -0.75 4.35 4.51 3a17A1 LEU 38 HB2 0.06 -0.07 0.09 -0.04 1.64 1.68 3a17A1 LEU 38 HB3 0.10 0.05 0.12 -0.04 1.64 1.87 3a17A1 LEU 38 HG 0.17 -0.04 -0.24 -0.04 1.64 1.49 3a17A1 LEU 38 HD13 0.09 0.05 0.02 -0.04 0.93 1.04 3a17A1 LEU 38 HD23 0.22 -0.01 -0.09 -0.04 0.89 0.96 3a17A1 GLN 39 H 0.08 0.22 0.19 -0.55 8.47 8.40 3a17A1 GLN 39 HA 0.09 0.15 0.72 -0.75 4.36 4.57 3a17A1 GLN 39 HB2 0.06 -0.03 0.19 -0.04 2.15 2.33 3a17A1 GLN 39 HB3 0.06 -0.07 0.04 -0.04 2.02 2.02 3a17A1 GLN 39 HG2 0.05 0.03 -0.02 -0.04 2.40 2.41 3a17A1 GLN 39 HG3 0.04 0.17 -0.08 -0.04 2.39 2.47 3a17A1 GLN 39 HE21 0.03 -0.04 0.03 -0.04 6.97 6.94 3a17A1 GLN 39 HE22 0.03 0.03 0.03 -0.04 7.69 7.74 3a17A1 GLN 40 H 0.11 0.26 0.17 -0.55 8.47 8.46 3a17A1 GLN 40 HA 0.18 0.12 0.72 -0.75 4.36 4.62 3a17A1 GLN 40 HB2 0.10 -0.02 -0.17 -0.04 2.15 2.02 3a17A1 GLN 40 HB3 0.08 -0.16 0.02 -0.04 2.02 1.92 3a17A1 GLN 40 HG2 0.10 0.11 -0.37 -0.04 2.40 2.20 3a17A1 GLN 40 HG3 0.15 0.08 -0.67 -0.04 2.39 1.91 3a17A1 GLN 40 HE21 0.07 -0.13 0.02 -0.04 6.97 6.89 3a17A1 GLN 40 HE22 0.12 0.74 0.05 -0.04 7.69 8.56 3a17A1 VAL 41 H 0.20 0.43 0.06 -0.55 8.24 8.38 3a17A1 VAL 41 HA 0.13 0.19 0.72 -0.75 4.13 4.42 3a17A1 VAL 41 HB 0.11 0.08 0.08 -0.04 2.12 2.34 3a17A1 VAL 41 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3a17A1 VAL 41 HG23 -0.09 -0.00 -0.13 -0.04 0.95 0.69 3a17A1 VAL 42 H 0.21 0.38 0.14 -0.55 8.24 8.42 3a17A1 VAL 42 HA 0.07 0.29 0.83 -0.75 4.13 4.56 3a17A1 VAL 42 HB 0.08 -0.10 0.08 -0.04 2.12 2.13 3a17A1 VAL 42 HG13 -0.18 0.01 -0.25 -0.04 0.97 0.51 3a17A1 VAL 42 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.57 3a17A1 MET 43 H 0.07 0.87 0.28 -0.55 8.47 9.14 3a17A1 MET 43 HA -0.15 0.22 0.98 -0.75 4.52 4.82 3a17A1 MET 43 HB2 0.18 -0.01 0.18 -0.04 2.15 2.46 3a17A1 MET 43 HB3 0.05 -0.03 -0.01 -0.04 2.03 2.00 3a17A1 MET 43 HG2 0.33 -0.03 -0.11 -0.04 2.63 2.78 3a17A1 MET 43 HG3 0.16 -0.02 -0.22 -0.04 2.56 2.43 3a17A1 MET 43 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 3a17A1 GLY 44 H -0.04 0.75 0.27 -0.55 8.43 8.87 3a17A1 GLY 44 HA2 0.10 0.13 0.91 -0.51 4.01 4.64 3a17A1 GLY 44 HA3 0.20 0.02 0.27 -0.51 4.01 3.98 3a17A1 TYR 45 H 0.36 0.68 0.23 -0.55 8.29 9.01 3a17A1 TYR 45 HA 0.13 0.20 0.86 -0.75 4.56 5.00 3a17A1 TYR 45 HB2 0.25 0.06 0.23 -0.04 3.06 3.55 3a17A1 TYR 45 HB3 0.29 -0.04 -0.09 -0.04 2.98 3.11 3a17A1 TYR 45 HD2 0.20 0.11 -0.14 -0.04 7.15 7.28 3a17A1 TYR 45 HE2 0.24 -0.01 -0.16 -0.04 6.85 6.88 3a17A1 LEU 46 H 0.16 0.86 0.35 -0.55 8.37 9.19 3a17A1 LEU 46 HA 0.07 0.21 0.98 -0.75 4.35 4.86 3a17A1 LEU 46 HB2 0.13 0.02 0.21 -0.04 1.64 1.96 3a17A1 LEU 46 HB3 0.11 0.03 0.03 -0.04 1.64 1.77 3a17A1 LEU 46 HG 0.07 0.01 -0.07 -0.04 1.64 1.61 3a17A1 LEU 46 HD13 0.19 -0.03 -0.44 -0.04 0.93 0.61 3a17A1 LEU 46 HD23 0.33 0.00 -0.08 -0.04 0.89 1.11 3a17A1 GLY 47 H -0.44 0.71 0.39 -0.55 8.43 8.55 3a17A1 GLY 47 HA2 -0.25 0.34 1.09 -0.51 4.01 4.67 3a17A1 GLY 47 HA3 -1.88 -0.08 0.25 -0.51 4.01 1.79 3a17A1 VAL 48 H -0.03 0.71 0.42 -0.55 8.24 8.79 3a17A1 VAL 48 HA -0.20 0.35 0.98 -0.75 4.13 4.51 3a17A1 VAL 48 HB 0.12 -0.10 0.18 -0.04 2.12 2.27 3a17A1 VAL 48 HG13 -0.13 0.01 -0.01 -0.04 0.97 0.81 3a17A1 VAL 48 HG23 0.24 0.01 -0.13 -0.04 0.95 1.03 3a17A1 GLN 49 H -0.09 0.85 0.36 -0.55 8.47 9.04 3a17A1 GLN 49 HA 0.12 0.36 1.12 -0.75 4.36 5.21 3a17A1 GLN 49 HB2 0.27 -0.04 -0.13 -0.04 2.15 2.21 3a17A1 GLN 49 HB3 0.12 -0.07 0.13 -0.04 2.02 2.16 3a17A1 GLN 49 HG2 0.26 0.00 -0.07 -0.04 2.40 2.55 3a17A1 GLN 49 HG3 0.12 0.06 -0.08 -0.04 2.39 2.45 3a17A1 GLN 49 HE21 -0.53 -0.04 -0.05 -0.04 6.97 6.31 3a17A1 GLN 49 HE22 -0.03 0.04 -0.11 -0.04 7.69 7.55 3a17A1 PHE 50 H -0.13 0.73 0.40 -0.55 8.34 8.79 3a17A1 PHE 50 HA 0.10 0.12 0.62 -0.75 4.62 4.71 3a17A1 PHE 50 HB2 0.01 -0.10 0.08 -0.04 3.15 3.10 3a17A1 PHE 50 HB3 0.00 0.13 -0.08 -0.04 3.06 3.07 3a17A1 PHE 50 HD2 0.02 0.05 -0.33 -0.04 7.28 6.98 3a17A1 PHE 50 HE2 0.06 0.01 -0.16 -0.04 7.38 7.26 3a17A1 PHE 50 HZ 0.11 0.02 -0.09 -0.04 7.32 7.31 3a17A1 ARG 51 H 0.10 0.13 0.21 -0.55 8.46 8.34 3a17A1 ARG 51 HA -0.42 0.17 0.95 -0.75 4.34 4.29 3a17A1 ARG 51 HB2 -1.01 0.01 0.04 -0.04 1.90 0.89 3a17A1 ARG 51 HB3 -0.19 -0.02 0.15 -0.04 1.80 1.70 3a17A1 ARG 51 HG2 -0.23 -0.04 -0.16 -0.04 1.67 1.20 3a17A1 ARG 51 HG3 -0.53 0.08 0.02 -0.04 1.67 1.20 3a17A1 ARG 51 HD2 -0.20 0.00 -0.01 -0.04 3.22 2.97 3a17A1 ARG 51 HD3 -0.53 0.03 -0.01 -0.04 3.22 2.67 3a17A1 ASP 52 H 0.10 0.02 0.16 -0.55 8.40 8.13 3a17A1 ASP 52 HA 0.02 0.25 0.66 -0.75 4.63 4.80 3a17A1 ASP 52 HB2 0.05 -0.03 0.07 -0.04 2.71 2.75 3a17A1 ASP 52 HB3 0.02 -0.05 0.12 -0.04 2.70 2.75 3a17A1 GLU 53 H 0.05 0.21 0.20 -0.55 8.60 8.51 3a17A1 GLU 53 HA 0.13 0.14 0.49 -0.75 4.29 4.29 3a17A1 GLU 53 HB2 0.03 -0.01 0.19 -0.04 2.09 2.26 3a17A1 GLU 53 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 3a17A1 GLU 53 HG2 0.06 0.04 0.08 -0.04 2.34 2.48 3a17A1 GLU 53 HG3 0.04 0.03 0.06 -0.04 2.34 2.42 3a17A1 ASP 54 H 0.03 0.09 -0.13 -0.55 8.40 7.83 3a17A1 ASP 54 HA -0.01 0.17 0.59 -0.75 4.63 4.62 3a17A1 ASP 54 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 3a17A1 ASP 54 HB3 0.00 0.00 0.08 -0.04 2.70 2.75 3a17A1 GLN 55 H 0.02 0.31 -0.55 -0.55 8.47 7.70 3a17A1 GLN 55 HA -0.07 0.18 0.76 -0.75 4.36 4.48 3a17A1 GLN 55 HB2 0.13 0.16 0.08 -0.04 2.15 2.48 3a17A1 GLN 55 HB3 -0.06 0.01 0.06 -0.04 2.02 2.00 3a17A1 GLN 55 HG2 0.02 0.12 0.01 -0.04 2.40 2.51 3a17A1 GLN 55 HG3 0.04 -0.10 -0.06 -0.04 2.39 2.22 3a17A1 GLN 55 HE21 0.10 0.15 0.13 -0.04 6.97 7.31 3a17A1 GLN 55 HE22 0.06 0.05 -0.06 -0.04 7.69 7.69 3a17A1 ARG 56 H -0.15 0.34 -0.21 -0.55 8.46 7.88 3a17A1 ARG 56 HA -0.92 0.02 0.31 -0.75 4.34 3.00 3a17A1 ARG 56 HB2 -0.04 0.04 0.14 -0.04 1.90 1.99 3a17A1 ARG 56 HB3 -0.09 0.09 0.13 -0.04 1.80 1.89 3a17A1 ARG 56 HG2 -0.10 -0.02 -0.16 -0.04 1.67 1.35 3a17A1 ARG 56 HG3 -0.07 -0.03 0.00 -0.04 1.67 1.53 3a17A1 ARG 56 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3a17A1 ARG 56 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 3a17A1 PRO 57 HA -0.07 0.06 0.43 -0.51 4.44 4.35 3a17A1 PRO 57 HB2 -0.05 0.04 0.01 -0.04 2.28 2.24 3a17A1 PRO 57 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 3a17A1 PRO 57 HG2 -0.04 0.07 0.04 -0.04 2.03 2.07 3a17A1 PRO 57 HG3 -0.05 0.04 0.05 -0.04 2.03 2.04 3a17A1 PRO 57 HD2 -0.09 0.18 -0.27 -0.04 3.68 3.46 3a17A1 PRO 57 HD3 -0.08 0.15 0.10 -0.04 3.65 3.79 3a17A1 ALA 58 H -0.10 0.21 -0.28 -0.55 8.40 7.68 3a17A1 ALA 58 HA -0.01 0.03 0.46 -0.75 4.34 4.06 3a17A1 ALA 58 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 3a17A1 ALA 59 H -0.26 0.48 -0.16 -0.55 8.40 7.91 3a17A1 ALA 59 HA -0.04 0.04 0.45 -0.75 4.34 4.03 3a17A1 ALA 59 HB3 -0.47 0.01 0.01 -0.04 1.41 0.92 3a17A1 LEU 60 H -0.13 0.75 0.01 -0.55 8.37 8.45 3a17A1 LEU 60 HA 0.01 0.02 0.40 -0.75 4.35 4.02 3a17A1 LEU 60 HB2 -0.06 0.08 0.11 -0.04 1.64 1.72 3a17A1 LEU 60 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.54 3a17A1 LEU 60 HG -0.06 -0.00 -0.01 -0.04 1.64 1.52 3a17A1 LEU 60 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.74 3a17A1 LEU 60 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 3a17A1 GLN 61 H -0.01 0.46 -0.23 -0.55 8.47 8.15 3a17A1 GLN 61 HA 0.02 0.02 0.45 -0.75 4.36 4.09 3a17A1 GLN 61 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 3a17A1 GLN 61 HB3 0.04 0.08 0.09 -0.04 2.02 2.20 3a17A1 GLN 61 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.36 3a17A1 GLN 61 HG3 0.06 -0.01 -0.09 -0.04 2.39 2.31 3a17A1 GLN 61 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3a17A1 GLN 61 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 3a17A1 ALA 62 H 0.11 0.52 -0.16 -0.55 8.40 8.32 3a17A1 ALA 62 HA 0.33 0.00 0.51 -0.75 4.34 4.43 3a17A1 ALA 62 HB3 0.44 0.05 0.12 -0.04 1.41 1.97 3a17A1 MET 63 H 0.10 0.56 -0.15 -0.55 8.47 8.43 3a17A1 MET 63 HA 0.04 0.01 0.44 -0.75 4.52 4.25 3a17A1 MET 63 HB2 0.08 0.04 0.10 -0.04 2.15 2.32 3a17A1 MET 63 HB3 0.03 0.19 0.11 -0.04 2.03 2.33 3a17A1 MET 63 HG2 -0.00 -0.05 -0.10 -0.04 2.63 2.43 3a17A1 MET 63 HG3 0.05 -0.03 -0.06 -0.04 2.56 2.48 3a17A1 MET 63 HE3 0.02 0.03 -0.11 -0.04 2.10 2.00 3a17A1 ARG 64 H 0.01 0.49 -0.19 -0.55 8.46 8.22 3a17A1 ARG 64 HA -0.07 -0.01 0.49 -0.75 4.34 4.00 3a17A1 ARG 64 HB2 -0.00 0.08 0.18 -0.04 1.90 2.12 3a17A1 ARG 64 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.69 3a17A1 ARG 64 HG2 -0.03 -0.09 0.05 -0.04 1.67 1.57 3a17A1 ARG 64 HG3 -0.01 0.16 0.06 -0.04 1.67 1.83 3a17A1 ARG 64 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 3a17A1 ARG 64 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3a17A1 ASP 65 H -0.01 0.45 -0.24 -0.55 8.40 8.05 3a17A1 ASP 65 HA -0.10 0.01 0.54 -0.75 4.63 4.33 3a17A1 ASP 65 HB2 0.00 0.16 0.18 -0.04 2.71 3.01 3a17A1 ASP 65 HB3 -0.18 -0.04 0.01 -0.04 2.70 2.45 3a17A1 ILE 66 H -0.25 0.54 -0.08 -0.55 8.25 7.91 3a17A1 ILE 66 HA -0.50 0.03 0.39 -0.75 4.18 3.35 3a17A1 ILE 66 HB -0.22 0.14 0.16 -0.04 1.89 1.93 3a17A1 ILE 66 HG12 -0.46 -0.03 -0.02 -0.04 1.49 0.94 3a17A1 ILE 66 HG13 -0.48 0.08 0.05 -0.04 1.21 0.81 3a17A1 ILE 66 HG23 -0.29 -0.01 -0.15 -0.04 0.93 0.43 3a17A1 ILE 66 HD13 0.15 -0.02 -0.14 -0.04 0.88 0.84 3a17A1 VAL 67 H -0.32 0.50 -0.19 -0.55 8.24 7.68 3a17A1 VAL 67 HA -1.04 0.04 0.35 -0.75 4.13 2.73 3a17A1 VAL 67 HB -0.18 0.07 0.07 -0.04 2.12 2.04 3a17A1 VAL 67 HG13 -0.18 -0.02 -0.11 -0.04 0.97 0.63 3a17A1 VAL 67 HG23 -0.20 0.04 -0.04 -0.04 0.95 0.71 3a17A1 ALA 68 H -0.21 0.43 -0.30 -0.55 8.40 7.78 3a17A1 ALA 68 HA -0.07 0.00 0.51 -0.75 4.34 4.02 3a17A1 ALA 68 HB3 -0.08 0.03 0.12 -0.04 1.41 1.45 3a17A1 GLY 69 H -0.20 0.55 -0.18 -0.55 8.43 8.06 3a17A1 GLY 69 HA2 0.06 -0.05 0.38 -0.51 4.01 3.88 3a17A1 GLY 69 HA3 0.05 0.07 0.26 -0.51 4.01 3.88 3a17A1 PHE 70 H -0.06 0.32 -0.69 -0.55 8.34 7.35 3a17A1 PHE 70 HA -0.07 0.06 0.55 -0.75 4.62 4.40 3a17A1 PHE 70 HB2 -0.25 0.21 0.07 -0.04 3.15 3.13 3a17A1 PHE 70 HB3 -0.30 -0.01 0.02 -0.04 3.06 2.73 3a17A1 PHE 70 HD2 -0.62 -0.00 -0.14 -0.04 7.28 6.48 3a17A1 PHE 70 HE2 -0.33 -0.05 -0.14 -0.04 7.38 6.82 3a17A1 PHE 70 HZ -0.18 -0.04 -0.18 -0.04 7.32 6.87 3a17A1 ASP 71 H 0.10 0.44 -0.19 -0.55 8.40 8.21 3a17A1 ASP 71 HA 0.06 0.08 0.52 -0.75 4.63 4.53 3a17A1 ASP 71 HB2 0.04 0.15 0.11 -0.04 2.71 2.97 3a17A1 ASP 71 HB3 0.04 -0.09 0.07 -0.04 2.70 2.68 3a17A1 LEU 72 H 0.21 0.17 -0.47 -0.55 8.37 7.73 3a17A1 LEU 72 HA 0.11 -0.01 0.47 -0.75 4.35 4.16 3a17A1 LEU 72 HB2 0.40 0.23 0.00 -0.04 1.64 2.23 3a17A1 LEU 72 HB3 0.15 -0.04 0.07 -0.04 1.64 1.78 3a17A1 LEU 72 HG 0.12 0.00 0.03 -0.04 1.64 1.75 3a17A1 LEU 72 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 3a17A1 LEU 72 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 3a17A1 PRO 73 HA 0.10 0.02 0.48 -0.51 4.44 4.53 3a17A1 PRO 73 HB2 0.11 0.01 -0.00 -0.04 2.28 2.35 3a17A1 PRO 73 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 3a17A1 PRO 73 HG2 0.06 -0.00 0.08 -0.04 2.03 2.12 3a17A1 PRO 73 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 3a17A1 PRO 73 HD2 0.09 0.06 0.19 -0.04 3.68 3.97 3a17A1 PRO 73 HD3 0.07 0.13 0.20 -0.04 3.65 4.02 3a17A1 ASP 74 H 0.11 0.08 0.15 -0.55 8.40 8.19 3a17A1 ASP 74 HA 0.15 -0.06 0.31 -0.75 4.63 4.28 3a17A1 ASP 74 HB2 0.31 0.22 -0.16 -0.04 2.71 3.04 3a17A1 ASP 74 HB3 0.28 0.12 0.21 -0.04 2.70 3.26 3a17A1 GLY 75 H 0.09 0.24 -0.34 -0.55 8.43 7.87 3a17A1 GLY 75 HA2 -0.70 0.00 0.40 -0.51 4.01 3.21 3a17A1 GLY 75 HA3 -0.21 0.41 0.32 -0.51 4.01 4.01 3a17A1 PRO 76 HA -1.78 -0.04 0.46 -0.51 4.44 2.56 3a17A1 PRO 76 HB2 -1.25 0.06 0.07 -0.04 2.28 1.12 3a17A1 PRO 76 HB3 -3.17 -0.08 -0.09 -0.04 2.02 -1.36 3a17A1 PRO 76 HG2 -1.52 0.04 0.00 -0.04 2.03 0.51 3a17A1 PRO 76 HG3 -2.68 -0.01 0.02 -0.04 2.03 -0.68 3a17A1 PRO 76 HD2 -1.11 0.15 0.22 -0.04 3.68 2.90 3a17A1 PRO 76 HD3 -1.66 0.10 0.11 -0.04 3.65 2.15 3a17A1 ALA 77 H -0.48 0.20 0.39 -0.55 8.40 7.96 3a17A1 ALA 77 HA -0.18 0.06 0.45 -0.75 4.34 3.92 3a17A1 ALA 77 HB3 -0.11 -0.02 0.12 -0.04 1.41 1.36 3a17A1 HIS 78 H -0.27 0.22 -0.06 -0.55 8.41 7.76 3a17A1 HIS 78 HA -0.16 0.17 0.63 -0.75 4.63 4.52 3a17A1 HIS 78 HB2 -0.14 0.15 -0.28 -0.04 3.26 2.95 3a17A1 HIS 78 HB3 -0.12 -0.08 -0.15 -0.04 3.20 2.80 3a17A1 HIS 78 HD2 -0.06 -0.04 -0.24 -0.04 6.97 6.59 3a17A1 HIS 78 HE1 -0.14 -0.03 0.01 -0.04 7.75 7.55 3a17A1 HIS 79 H -1.15 0.28 0.18 -0.55 8.41 7.18 3a17A1 HIS 79 HA -0.31 0.23 0.72 -0.75 4.63 4.52 3a17A1 HIS 79 HB2 -0.08 0.08 0.08 -0.04 3.26 3.31 3a17A1 HIS 79 HB3 -0.49 0.03 -0.23 -0.04 3.20 2.47 3a17A1 HIS 79 HD2 0.02 -0.06 -0.30 -0.04 6.97 6.59 3a17A1 HIS 79 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 3a17A1 ASP 80 H 0.02 0.47 0.34 -0.55 8.40 8.67 3a17A1 ASP 80 HA -0.02 0.12 0.35 -0.75 4.63 4.33 3a17A1 ASP 80 HB2 0.10 -0.01 0.17 -0.04 2.71 2.93 3a17A1 ASP 80 HB3 -0.01 0.11 0.06 -0.04 2.70 2.81 3a17A1 LEU 81 H 0.12 0.23 0.22 -0.55 8.37 8.39 3a17A1 LEU 81 HA 0.16 0.30 1.12 -0.75 4.35 5.17 3a17A1 LEU 81 HB2 0.10 0.01 -0.07 -0.04 1.64 1.64 3a17A1 LEU 81 HB3 0.10 0.04 -0.02 -0.04 1.64 1.72 3a17A1 LEU 81 HG 0.11 -0.06 0.05 -0.04 1.64 1.70 3a17A1 LEU 81 HD13 0.06 0.02 -0.25 -0.04 0.93 0.72 3a17A1 LEU 81 HD23 0.20 0.01 -0.28 -0.04 0.89 0.78 3a17A1 THR 82 H 0.18 0.68 0.39 -0.55 8.28 8.99 3a17A1 THR 82 HA 0.17 0.18 1.10 -0.75 4.39 5.08 3a17A1 THR 82 HB 0.06 -0.01 -0.12 -0.04 4.32 4.21 3a17A1 THR 82 HG23 0.03 -0.02 -0.43 -0.04 1.22 0.77 3a17A1 HIS 83 H 0.29 0.66 0.39 -0.55 8.41 9.20 3a17A1 HIS 83 HA 0.19 0.33 1.06 -0.75 4.63 5.46 3a17A1 HIS 83 HB2 0.12 0.01 -0.07 -0.04 3.26 3.28 3a17A1 HIS 83 HB3 0.37 0.03 0.10 -0.04 3.20 3.65 3a17A1 HIS 83 HD2 0.14 -0.00 -0.09 -0.04 6.97 6.98 3a17A1 HIS 83 HE1 0.21 -0.02 -0.12 -0.04 7.75 7.78 3a17A1 HIS 84 H -0.35 0.57 0.37 -0.55 8.41 8.46 3a17A1 HIS 84 HA -0.13 0.07 0.32 -0.75 4.63 4.14 3a17A1 HIS 84 HB2 -0.01 0.12 0.19 -0.04 3.26 3.52 3a17A1 HIS 84 HB3 -0.01 0.02 0.09 -0.04 3.20 3.26 3a17A1 HIS 84 HD2 0.03 0.08 -0.30 -0.04 6.97 6.74 3a17A1 HIS 84 HE1 0.15 -0.01 -0.17 -0.04 7.75 7.68 3a17A1 ILE 85 H -0.00 0.21 0.17 -0.55 8.25 8.08 3a17A1 ILE 85 HA -0.20 0.29 0.87 -0.75 4.18 4.39 3a17A1 ILE 85 HB 0.03 -0.03 0.15 -0.04 1.89 2.00 3a17A1 ILE 85 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.38 3a17A1 ILE 85 HG13 0.07 -0.11 -0.12 -0.04 1.21 1.01 3a17A1 ILE 85 HG23 -0.02 0.06 -0.19 -0.04 0.93 0.75 3a17A1 ILE 85 HD13 0.11 0.01 -0.02 -0.04 0.88 0.94 3a17A1 ASP 86 H -0.08 0.57 0.19 -0.55 8.40 8.54 3a17A1 ASP 86 HA 0.14 0.19 0.65 -0.75 4.63 4.86 3a17A1 ASP 86 HB2 0.10 -0.05 0.20 -0.04 2.71 2.92 3a17A1 ASP 86 HB3 0.11 0.06 0.06 -0.04 2.70 2.90 3a17A1 ASN 87 H 0.04 0.22 0.16 -0.55 8.53 8.41 3a17A1 ASN 87 HA 0.02 0.19 0.47 -0.75 4.76 4.68 3a17A1 ASN 87 HB2 -0.00 0.04 0.16 -0.04 2.88 3.04 3a17A1 ASN 87 HB3 0.01 0.03 0.09 -0.04 2.79 2.88 3a17A1 ASN 87 HD21 -0.04 0.08 0.04 -0.04 7.03 7.06 3a17A1 ASN 87 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 3a17A1 GLN 88 H -0.00 -0.02 -0.36 -0.55 8.47 7.53 3a17A1 GLN 88 HA -0.05 0.26 0.82 -0.75 4.36 4.63 3a17A1 GLN 88 HB2 -0.39 -0.10 -0.00 -0.04 2.15 1.62 3a17A1 GLN 88 HB3 -0.20 0.04 0.12 -0.04 2.02 1.94 3a17A1 GLN 88 HG2 -0.13 -0.03 -0.08 -0.04 2.40 2.13 3a17A1 GLN 88 HG3 -0.48 -0.05 -0.03 -0.04 2.39 1.79 3a17A1 GLN 88 HE21 -0.04 0.05 -0.05 -0.04 6.97 6.89 3a17A1 GLN 88 HE22 -0.04 -0.06 -0.19 -0.04 7.69 7.35 3a17A1 GLY 89 H 0.01 0.41 -0.24 -0.55 8.43 8.06 3a17A1 GLY 89 HA2 -0.03 0.08 0.27 -0.51 4.01 3.81 3a17A1 GLY 89 HA3 -0.07 0.12 0.53 -0.51 4.01 4.09 3a17A1 TYR 90 H 0.17 -0.10 -0.27 -0.55 8.29 7.54 3a17A1 TYR 90 HA -0.13 0.20 0.68 -0.75 4.56 4.56 3a17A1 TYR 90 HB2 0.05 -0.15 0.02 -0.04 3.06 2.94 3a17A1 TYR 90 HB3 -0.02 0.09 -0.09 -0.04 2.98 2.92 3a17A1 TYR 90 HD2 -0.12 -0.04 -0.24 -0.04 7.15 6.71 3a17A1 TYR 90 HE2 -0.07 0.06 -0.04 -0.04 6.85 6.76 3a17A1 GLU 91 H -0.40 0.70 0.47 -0.55 8.60 8.82 3a17A1 GLU 91 HA -0.36 0.17 0.92 -0.75 4.29 4.27 3a17A1 GLU 91 HB2 -1.99 -0.05 0.10 -0.04 2.09 0.11 3a17A1 GLU 91 HB3 -0.37 -0.02 0.03 -0.04 1.99 1.59 3a17A1 GLU 91 HG2 -0.18 0.00 -0.05 -0.04 2.34 2.07 3a17A1 GLU 91 HG3 -0.43 0.11 0.06 -0.04 2.34 2.05 3a17A1 ASN 92 H -0.45 0.66 0.40 -0.55 8.53 8.59 3a17A1 ASN 92 HA 0.02 0.33 1.11 -0.75 4.76 5.46 3a17A1 ASN 92 HB2 -0.70 -0.02 0.11 -0.04 2.88 2.23 3a17A1 ASN 92 HB3 0.20 0.00 -0.12 -0.04 2.79 2.83 3a17A1 ASN 92 HD21 -0.00 -0.12 -0.26 -0.04 7.03 6.61 3a17A1 ASN 92 HD22 -0.34 0.18 -0.20 -0.04 7.74 7.33 3a17A1 LEU 93 H 0.17 0.66 0.35 -0.55 8.37 9.00 3a17A1 LEU 93 HA 0.20 0.34 1.11 -0.75 4.35 5.25 3a17A1 LEU 93 HB2 0.16 -0.06 0.18 -0.04 1.64 1.88 3a17A1 LEU 93 HB3 0.16 0.04 0.09 -0.04 1.64 1.90 3a17A1 LEU 93 HG 0.43 -0.03 -0.06 -0.04 1.64 1.94 3a17A1 LEU 93 HD13 0.15 -0.00 -0.17 -0.04 0.93 0.87 3a17A1 LEU 93 HD23 0.32 0.00 -0.06 -0.04 0.89 1.11 3a17A1 ILE 94 H 0.20 0.55 0.25 -0.55 8.25 8.71 3a17A1 ILE 94 HA 0.13 0.33 1.09 -0.75 4.18 4.97 3a17A1 ILE 94 HB 0.31 -0.08 -0.05 -0.04 1.89 2.03 3a17A1 ILE 94 HG12 0.46 0.03 -0.27 -0.04 1.49 1.66 3a17A1 ILE 94 HG13 0.39 -0.03 -0.61 -0.04 1.21 0.91 3a17A1 ILE 94 HG23 0.41 -0.01 -0.37 -0.04 0.93 0.92 3a17A1 ILE 94 HD13 0.47 -0.02 -0.22 -0.04 0.88 1.07 3a17A1 VAL 95 H 0.11 0.85 0.34 -0.55 8.24 8.99 3a17A1 VAL 95 HA 0.13 0.20 1.05 -0.75 4.13 4.76 3a17A1 VAL 95 HB 0.08 0.01 0.17 -0.04 2.12 2.33 3a17A1 VAL 95 HG13 0.12 0.00 -0.20 -0.04 0.97 0.85 3a17A1 VAL 95 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 3a17A1 VAL 96 H 0.07 0.62 0.31 -0.55 8.24 8.69 3a17A1 VAL 96 HA -0.27 0.38 1.16 -0.75 4.13 4.65 3a17A1 VAL 96 HB -0.42 -0.05 -0.08 -0.04 2.12 1.54 3a17A1 VAL 96 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 3a17A1 VAL 96 HG23 -1.09 -0.01 -0.26 -0.04 0.95 -0.46 3a17A1 GLY 97 H -0.28 0.66 0.34 -0.55 8.43 8.61 3a17A1 GLY 97 HA2 -0.57 0.30 1.10 -0.51 4.01 4.33 3a17A1 GLY 97 HA3 -0.98 0.03 0.37 -0.51 4.01 2.92 3a17A1 TYR 98 H -0.46 0.66 0.30 -0.55 8.29 8.24 3a17A1 TYR 98 HA -0.05 0.37 1.15 -0.75 4.56 5.27 3a17A1 TYR 98 HB2 -0.15 -0.03 0.05 -0.04 3.06 2.88 3a17A1 TYR 98 HB3 -0.09 0.04 -0.06 -0.04 2.98 2.83 3a17A1 TYR 98 HD2 -0.06 0.08 -0.24 -0.04 7.15 6.88 3a17A1 TYR 98 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.58 3a17A1 TRP 99 H 0.41 0.60 0.36 -0.55 7.97 8.79 3a17A1 TRP 99 HA -0.09 0.08 0.98 -0.75 4.62 4.83 3a17A1 TRP 99 HB2 -0.07 -0.00 0.16 -0.04 3.23 3.27 3a17A1 TRP 99 HB3 -0.06 -0.07 0.13 -0.04 3.23 3.19 3a17A1 TRP 99 HD1 -0.13 -0.07 -0.17 -0.04 7.22 6.81 3a17A1 TRP 99 HE1 -0.49 0.48 -0.11 -0.04 10.20 10.04 3a17A1 TRP 99 HE3 -0.21 0.23 -0.09 -0.04 7.59 7.48 3a17A1 TRP 99 HZ2 -1.83 0.09 -0.07 -0.04 7.44 5.59 3a17A1 TRP 99 HZ3 -0.31 -0.02 -0.03 -0.04 7.13 6.73 3a17A1 TRP 99 HH2 -0.55 0.02 -0.07 -0.04 7.19 6.56 3a17A1 LYS 100 H 0.15 0.14 0.22 -0.55 8.42 8.37 3a17A1 LYS 100 HA 0.10 0.18 0.63 -0.75 4.32 4.48 3a17A1 LYS 100 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 3a17A1 LYS 100 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 3a17A1 LYS 100 HG2 0.02 0.15 0.02 -0.04 1.46 1.61 3a17A1 LYS 100 HG3 0.00 -0.08 0.05 -0.04 1.46 1.39 3a17A1 LYS 100 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 3a17A1 LYS 100 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 3a17A1 LYS 100 HE2 -0.03 0.24 0.07 -0.04 2.99 3.22 3a17A1 LYS 100 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.90 3a17A1 ASP 101 H 0.17 0.05 0.07 -0.55 8.40 8.13 3a17A1 ASP 101 HA 0.09 0.56 0.58 -0.75 4.63 5.11 3a17A1 ASP 101 HB2 0.05 -0.13 0.24 -0.04 2.71 2.84 3a17A1 ASP 101 HB3 0.06 0.19 0.08 -0.04 2.70 3.00 3a17A1 VAL 102 H 0.04 0.17 0.12 -0.55 8.24 8.02 3a17A1 VAL 102 HA -0.04 0.17 0.39 -0.75 4.13 3.90 3a17A1 VAL 102 HB -0.00 -0.04 0.11 -0.04 2.12 2.14 3a17A1 VAL 102 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.73 3a17A1 VAL 102 HG23 0.02 0.04 -0.11 -0.04 0.95 0.85 3a17A1 SER 103 H 0.01 0.10 0.00 -0.55 8.46 8.03 3a17A1 SER 103 HA 0.01 0.12 0.27 -0.75 4.49 4.13 3a17A1 SER 103 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 3a17A1 SER 103 HB3 0.00 0.03 0.09 -0.04 3.93 4.00 3a17A1 SER 104 H 0.05 0.05 -0.30 -0.55 8.46 7.71 3a17A1 SER 104 HA 0.10 0.08 0.44 -0.75 4.49 4.36 3a17A1 SER 104 HB2 0.22 0.16 0.04 -0.04 3.95 4.33 3a17A1 SER 104 HB3 0.12 -0.03 0.07 -0.04 3.93 4.05 3a17A1 GLN 105 H -0.22 0.19 -0.23 -0.55 8.47 7.67 3a17A1 GLN 105 HA -0.94 0.18 0.40 -0.75 4.36 3.24 3a17A1 GLN 105 HB2 -1.35 -0.02 0.07 -0.04 2.15 0.80 3a17A1 GLN 105 HB3 -0.54 0.09 0.03 -0.04 2.02 1.56 3a17A1 GLN 105 HG2 -2.47 0.03 -0.02 -0.04 2.40 -0.09 3a17A1 GLN 105 HG3 -1.47 -0.02 -0.11 -0.04 2.39 0.75 3a17A1 GLN 105 HE21 -0.21 -0.01 -0.22 -0.04 6.97 6.48 3a17A1 GLN 105 HE22 -0.32 0.02 -0.19 -0.04 7.69 7.16 3a17A1 HIS 106 H -0.04 0.35 -0.23 -0.55 8.41 7.94 3a17A1 HIS 106 HA -0.12 0.05 0.45 -0.75 4.63 4.26 3a17A1 HIS 106 HB2 -0.09 0.03 0.03 -0.04 3.26 3.19 3a17A1 HIS 106 HB3 -0.05 0.05 0.10 -0.04 3.20 3.25 3a17A1 HIS 106 HD2 -0.08 0.02 -0.04 -0.04 6.97 6.83 3a17A1 HIS 106 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 3a17A1 ARG 107 H 0.08 0.63 -0.06 -0.55 8.46 8.55 3a17A1 ARG 107 HA -0.03 -0.02 0.35 -0.75 4.34 3.89 3a17A1 ARG 107 HB2 0.10 0.13 0.15 -0.04 1.90 2.23 3a17A1 ARG 107 HB3 0.07 -0.03 -0.05 -0.04 1.80 1.75 3a17A1 ARG 107 HG2 0.07 -0.05 0.01 -0.04 1.67 1.66 3a17A1 ARG 107 HG3 0.09 0.13 0.05 -0.04 1.67 1.90 3a17A1 ARG 107 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 3a17A1 ARG 107 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.14 3a17A1 TRP 108 H 0.18 0.44 -0.33 -0.55 7.97 7.71 3a17A1 TRP 108 HA 0.01 0.05 0.34 -0.75 4.62 4.26 3a17A1 TRP 108 HB2 0.14 0.21 0.03 -0.04 3.23 3.57 3a17A1 TRP 108 HB3 -0.07 -0.03 0.12 -0.04 3.23 3.21 3a17A1 TRP 108 HD1 0.13 0.24 -0.27 -0.04 7.22 7.28 3a17A1 TRP 108 HE1 0.16 0.56 0.04 -0.04 10.20 10.92 3a17A1 TRP 108 HE3 -0.13 0.04 -0.15 -0.04 7.59 7.31 3a17A1 TRP 108 HZ2 0.21 -0.02 -0.29 -0.04 7.44 7.30 3a17A1 TRP 108 HZ3 0.04 -0.06 -0.11 -0.04 7.13 6.96 3a17A1 TRP 108 HH2 0.19 -0.03 -0.10 -0.04 7.19 7.20 3a17A1 SER 109 H 0.05 0.60 -0.08 -0.55 8.46 8.49 3a17A1 SER 109 HA -0.43 0.01 0.35 -0.75 4.49 3.66 3a17A1 SER 109 HB2 -0.17 0.13 0.18 -0.04 3.95 4.05 3a17A1 SER 109 HB3 -0.22 -0.05 -0.11 -0.04 3.93 3.50 3a17A1 THR 110 H -0.26 0.51 -0.26 -0.55 8.28 7.72 3a17A1 THR 110 HA -0.19 0.05 0.43 -0.75 4.39 3.93 3a17A1 THR 110 HB -0.17 -0.09 0.06 -0.04 4.32 4.07 3a17A1 THR 110 HG23 -0.47 -0.01 -0.03 -0.04 1.22 0.67 3a17A1 SER 111 H -0.22 0.34 -0.43 -0.55 8.46 7.60 3a17A1 SER 111 HA -0.09 -0.01 0.48 -0.75 4.49 4.11 3a17A1 SER 111 HB2 -0.09 -0.14 0.11 -0.04 3.95 3.79 3a17A1 SER 111 HB3 -0.09 0.18 0.14 -0.04 3.93 4.12 3a17A1 THR 112 H -0.06 0.11 0.17 -0.55 8.28 7.95 3a17A1 THR 112 HA -0.05 0.07 0.29 -0.75 4.39 3.95 3a17A1 THR 112 HB -0.03 0.03 0.13 -0.04 4.32 4.41 3a17A1 THR 112 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 3a17A1 PRO 113 HA -0.01 0.03 0.41 -0.51 4.44 4.36 3a17A1 PRO 113 HB2 -0.11 0.12 -0.03 -0.04 2.28 2.22 3a17A1 PRO 113 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 3a17A1 PRO 113 HG2 -0.04 0.09 0.04 -0.04 2.03 2.08 3a17A1 PRO 113 HG3 -0.03 0.01 0.06 -0.04 2.03 2.04 3a17A1 PRO 113 HD2 -0.10 0.11 -0.07 -0.04 3.68 3.57 3a17A1 PRO 113 HD3 -0.04 0.03 0.15 -0.04 3.65 3.75 3a17A1 ILE 114 H -0.23 0.22 -0.42 -0.55 8.25 7.27 3a17A1 ILE 114 HA -0.24 0.06 0.50 -0.75 4.18 3.74 3a17A1 ILE 114 HB -0.64 0.24 0.12 -0.04 1.89 1.57 3a17A1 ILE 114 HG12 -0.64 -0.10 -0.03 -0.04 1.49 0.68 3a17A1 ILE 114 HG13 -2.15 0.09 -0.07 -0.04 1.21 -0.96 3a17A1 ILE 114 HG23 -0.88 -0.02 -0.13 -0.04 0.93 -0.14 3a17A1 ILE 114 HD13 -0.36 -0.01 -0.11 -0.04 0.88 0.36 3a17A1 ALA 115 H -0.15 0.73 0.04 -0.55 8.40 8.48 3a17A1 ALA 115 HA 0.03 0.04 0.43 -0.75 4.34 4.09 3a17A1 ALA 115 HB3 -0.05 0.03 0.03 -0.04 1.41 1.37 3a17A1 SER 116 H 0.02 0.52 -0.19 -0.55 8.46 8.26 3a17A1 SER 116 HA 0.02 0.02 0.41 -0.75 4.49 4.19 3a17A1 SER 116 HB2 0.00 -0.09 0.01 -0.04 3.95 3.84 3a17A1 SER 116 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 3a17A1 TRP 117 H 0.22 0.35 -0.21 -0.55 7.97 7.78 3a17A1 TRP 117 HA -0.07 -0.06 0.41 -0.75 4.62 4.14 3a17A1 TRP 117 HB2 -0.06 0.11 0.18 -0.04 3.23 3.42 3a17A1 TRP 117 HB3 -0.03 0.18 0.13 -0.04 3.23 3.47 3a17A1 TRP 117 HD1 -0.05 -0.03 0.02 -0.04 7.22 7.12 3a17A1 TRP 117 HE1 -0.04 -0.04 -0.01 -0.04 10.20 10.07 3a17A1 TRP 117 HE3 0.16 0.10 -0.40 -0.04 7.59 7.42 3a17A1 TRP 117 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.38 3a17A1 TRP 117 HZ3 0.31 -0.00 -0.08 -0.04 7.13 7.31 3a17A1 TRP 117 HH2 -0.05 -0.00 -0.05 -0.04 7.19 7.04 3a17A1 TRP 118 H 0.44 0.38 -0.40 -0.55 7.97 7.85 3a17A1 TRP 118 HA 0.00 0.03 0.45 -0.75 4.62 4.35 3a17A1 TRP 118 HB2 0.18 0.04 0.05 -0.04 3.23 3.46 3a17A1 TRP 118 HB3 0.03 0.09 0.12 -0.04 3.23 3.43 3a17A1 TRP 118 HD1 -0.01 0.02 -0.18 -0.04 7.22 7.01 3a17A1 TRP 118 HE1 0.02 -0.05 -0.13 -0.04 10.20 9.99 3a17A1 TRP 118 HE3 0.44 0.03 -0.06 -0.04 7.59 7.95 3a17A1 TRP 118 HZ2 0.06 -0.06 -0.22 -0.04 7.44 7.18 3a17A1 TRP 118 HZ3 0.30 0.02 -0.10 -0.04 7.13 7.31 3a17A1 TRP 118 HH2 0.17 -0.10 -0.41 -0.04 7.19 6.80 3a17A1 GLU 119 H 0.13 0.64 0.03 -0.55 8.60 8.86 3a17A1 GLU 119 HA -0.13 0.02 0.37 -0.75 4.29 3.80 3a17A1 GLU 119 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 3a17A1 GLU 119 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.88 3a17A1 GLU 119 HG2 0.10 -0.06 0.01 -0.04 2.34 2.35 3a17A1 GLU 119 HG3 0.23 0.05 0.04 -0.04 2.34 2.62 3a17A1 SER 120 H -0.17 0.32 -0.54 -0.55 8.46 7.52 3a17A1 SER 120 HA -0.14 -0.05 0.34 -0.75 4.49 3.89 3a17A1 SER 120 HB2 -0.20 0.27 0.11 -0.04 3.95 4.09 3a17A1 SER 120 HB3 -0.40 0.10 0.03 -0.04 3.93 3.61 3a17A1 GLU 121 H -0.13 0.12 0.17 -0.55 8.60 8.21 3a17A1 GLU 121 HA -0.14 0.19 0.62 -0.75 4.29 4.20 3a17A1 GLU 121 HB2 -0.09 -0.02 0.15 -0.04 2.09 2.08 3a17A1 GLU 121 HB3 -0.08 0.01 -0.04 -0.04 1.99 1.84 3a17A1 GLU 121 HG2 -0.06 -0.00 0.03 -0.04 2.34 2.27 3a17A1 GLU 121 HG3 -0.08 0.03 0.09 -0.04 2.34 2.34 3a17A1 ASP 122 H -0.19 0.10 -0.14 -0.55 8.40 7.62 3a17A1 ASP 122 HA -0.13 0.07 0.32 -0.75 4.63 4.14 3a17A1 ASP 122 HB2 -0.34 0.09 -0.01 -0.04 2.71 2.41 3a17A1 ASP 122 HB3 -0.18 0.03 -0.02 -0.04 2.70 2.49 3a17A1 ARG 123 H -0.40 0.26 -0.34 -0.55 8.46 7.43 3a17A1 ARG 123 HA -0.29 0.00 0.38 -0.75 4.34 3.68 3a17A1 ARG 123 HB2 -0.54 0.27 0.03 -0.04 1.90 1.62 3a17A1 ARG 123 HB3 -0.45 -0.03 -0.07 -0.04 1.80 1.21 3a17A1 ARG 123 HG2 -1.12 0.23 0.10 -0.04 1.67 0.85 3a17A1 ARG 123 HG3 -1.30 -0.07 0.04 -0.04 1.67 0.30 3a17A1 ARG 123 HD2 -2.36 -0.02 -0.00 -0.04 3.22 0.80 3a17A1 ARG 123 HD3 -1.07 -0.13 -0.02 -0.04 3.22 1.96 3a17A1 LEU 124 H -0.16 0.38 -0.52 -0.55 8.37 7.53 3a17A1 LEU 124 HA -0.05 0.10 0.71 -0.75 4.35 4.36 3a17A1 LEU 124 HB2 -0.09 0.20 0.15 -0.04 1.64 1.86 3a17A1 LEU 124 HB3 -0.05 -0.05 0.11 -0.04 1.64 1.61 3a17A1 LEU 124 HG -0.11 0.02 -0.04 -0.04 1.64 1.47 3a17A1 LEU 124 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 3a17A1 LEU 124 HD23 -0.04 -0.03 0.09 -0.04 0.89 0.88 3a17A1 SER 125 H -0.07 0.63 -0.12 -0.55 8.46 8.35 3a17A1 SER 125 HA -0.02 0.16 0.87 -0.75 4.49 4.74 3a17A1 SER 125 HB2 -0.03 -0.04 0.14 -0.04 3.95 3.98 3a17A1 SER 125 HB3 -0.04 0.01 -0.09 -0.04 3.93 3.76 3a17A1 ASP 126 H -0.00 0.32 0.08 -0.55 8.40 8.25 3a17A1 ASP 126 HA 0.00 0.08 0.61 -0.75 4.63 4.56 3a17A1 ASP 126 HB2 0.17 0.09 0.11 -0.04 2.71 3.03 3a17A1 ASP 126 HB3 0.10 -0.05 0.05 -0.04 2.70 2.76 3a17A1 GLY 127 H 0.03 0.17 -0.28 -0.55 8.43 7.80 3a17A1 GLY 127 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 3a17A1 GLY 127 HA3 0.03 0.11 0.69 -0.51 4.01 4.32 3a17A1 LEU 128 H 0.04 -0.01 -0.30 -0.55 8.37 7.55 3a17A1 LEU 128 HA 0.01 0.13 0.75 -0.75 4.35 4.49 3a17A1 LEU 128 HB2 -0.31 -0.03 -0.03 -0.04 1.64 1.23 3a17A1 LEU 128 HB3 -0.42 0.10 0.05 -0.04 1.64 1.33 3a17A1 LEU 128 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 3a17A1 LEU 128 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.77 3a17A1 LEU 128 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 3a17A1 GLY 129 H -0.02 0.48 0.34 -0.55 8.43 8.69 3a17A1 GLY 129 HA2 0.02 0.34 0.82 -0.51 4.01 4.68 3a17A1 GLY 129 HA3 0.04 -0.12 0.28 -0.51 4.01 3.70 3a17A1 PHE 130 H 0.20 0.69 0.35 -0.55 8.34 9.02 3a17A1 PHE 130 HA 0.13 0.34 0.99 -0.75 4.62 5.33 3a17A1 PHE 130 HB2 -0.19 -0.04 0.12 -0.04 3.15 3.00 3a17A1 PHE 130 HB3 0.25 0.02 0.09 -0.04 3.06 3.38 3a17A1 PHE 130 HD2 0.11 0.10 0.01 -0.04 7.28 7.47 3a17A1 PHE 130 HE2 0.12 -0.04 -0.02 -0.04 7.38 7.39 3a17A1 PHE 130 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.18 3a17A1 PHE 131 H 0.07 0.50 0.33 -0.55 8.34 8.69 3a17A1 PHE 131 HA 0.34 0.27 0.70 -0.75 4.62 5.17 3a17A1 PHE 131 HB2 -0.28 0.06 0.07 -0.04 3.15 2.96 3a17A1 PHE 131 HB3 0.27 -0.02 -0.02 -0.04 3.06 3.25 3a17A1 PHE 131 HD2 0.15 0.03 -0.35 -0.04 7.28 7.07 3a17A1 PHE 131 HE2 0.16 0.01 -0.26 -0.04 7.38 7.25 3a17A1 PHE 131 HZ 0.20 0.02 -0.22 -0.04 7.32 7.28 3a17A1 ARG 132 H 0.15 0.61 0.33 -0.55 8.46 9.00 3a17A1 ARG 132 HA 0.13 0.28 0.86 -0.75 4.34 4.85 3a17A1 ARG 132 HB2 -0.16 0.01 0.00 -0.04 1.90 1.70 3a17A1 ARG 132 HB3 -0.36 0.06 -0.02 -0.04 1.80 1.44 3a17A1 ARG 132 HG2 -0.10 -0.02 0.08 -0.04 1.67 1.60 3a17A1 ARG 132 HG3 -0.19 -0.05 0.03 -0.04 1.67 1.42 3a17A1 ARG 132 HD2 -0.66 0.03 -0.08 -0.04 3.22 2.46 3a17A1 ARG 132 HD3 -2.09 0.04 -0.10 -0.04 3.22 1.03 3a17A1 GLU 133 H 0.25 0.86 0.24 -0.55 8.60 9.41 3a17A1 GLU 133 HA 0.15 0.25 1.07 -0.75 4.29 5.01 3a17A1 GLU 133 HB2 0.33 -0.01 0.18 -0.04 2.09 2.55 3a17A1 GLU 133 HB3 0.37 -0.01 0.04 -0.04 1.99 2.35 3a17A1 GLU 133 HG2 0.25 -0.01 -0.05 -0.04 2.34 2.50 3a17A1 GLU 133 HG3 0.18 -0.04 -0.35 -0.04 2.34 2.09 3a17A1 ILE 134 H -0.17 0.80 0.28 -0.55 8.25 8.61 3a17A1 ILE 134 HA 0.01 0.24 1.03 -0.75 4.18 4.70 3a17A1 ILE 134 HB -0.16 0.01 0.08 -0.04 1.89 1.78 3a17A1 ILE 134 HG12 -0.05 -0.02 -0.12 -0.04 1.49 1.26 3a17A1 ILE 134 HG13 -0.02 -0.13 -0.46 -0.04 1.21 0.55 3a17A1 ILE 134 HG23 -0.17 -0.00 -0.26 -0.04 0.93 0.45 3a17A1 ILE 134 HD13 -0.17 0.02 -0.13 -0.04 0.88 0.56 3a17A1 VAL 135 H -0.05 0.72 0.37 -0.55 8.24 8.73 3a17A1 VAL 135 HA -0.40 0.35 1.05 -0.75 4.13 4.38 3a17A1 VAL 135 HB -1.88 -0.02 -0.05 -0.04 2.12 0.13 3a17A1 VAL 135 HG13 -0.38 -0.02 -0.27 -0.04 0.97 0.26 3a17A1 VAL 135 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 3a17A1 ALA 136 H -0.16 0.39 0.16 -0.55 8.40 8.24 3a17A1 ALA 136 HA 0.08 0.29 1.07 -0.75 4.34 5.03 3a17A1 ALA 136 HB3 0.01 -0.03 -0.00 -0.04 1.41 1.34 3a17A1 PRO 137 HA 0.34 0.02 0.74 -0.51 4.44 5.04 3a17A1 PRO 137 HB2 0.41 0.09 -0.13 -0.04 2.28 2.62 3a17A1 PRO 137 HB3 0.34 0.13 0.11 -0.04 2.02 2.56 3a17A1 PRO 137 HG2 0.15 -0.01 -0.03 -0.04 2.03 2.10 3a17A1 PRO 137 HG3 0.33 -0.01 -0.05 -0.04 2.03 2.26 3a17A1 PRO 137 HD2 0.18 0.14 0.03 -0.04 3.68 3.99 3a17A1 PRO 137 HD3 0.37 0.06 -0.20 -0.04 3.65 3.84 3a17A1 ARG 138 H 0.20 0.05 0.28 -0.55 8.46 8.44 3a17A1 ARG 138 HA 0.17 0.13 0.82 -0.75 4.34 4.72 3a17A1 ARG 138 HB2 0.12 -0.11 0.15 -0.04 1.90 2.02 3a17A1 ARG 138 HB3 0.10 0.10 0.27 -0.04 1.80 2.23 3a17A1 ARG 138 HG2 0.10 0.05 0.09 -0.04 1.67 1.87 3a17A1 ARG 138 HG3 0.12 -0.03 0.16 -0.04 1.67 1.88 3a17A1 ARG 138 HD2 0.07 0.05 0.07 -0.04 3.22 3.36 3a17A1 ARG 138 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 3a17A1 ALA 139 H 0.14 0.85 0.30 -0.55 8.40 9.14 3a17A1 ALA 139 HA 0.05 0.06 0.34 -0.75 4.34 4.03 3a17A1 ALA 139 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 3a17A1 GLU 140 H 0.04 0.04 -0.30 -0.55 8.60 7.83 3a17A1 GLU 140 HA -0.08 0.20 0.59 -0.75 4.29 4.24 3a17A1 GLU 140 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 3a17A1 GLU 140 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 3a17A1 GLU 140 HG2 0.06 -0.07 -0.02 -0.04 2.34 2.27 3a17A1 GLU 140 HG3 0.06 -0.02 -0.27 -0.04 2.34 2.07 3a17A1 GLN 141 H 0.11 0.56 -0.42 -0.55 8.47 8.18 3a17A1 GLN 141 HA 0.29 0.11 0.80 -0.75 4.36 4.81 3a17A1 GLN 141 HB2 0.21 -0.02 0.22 -0.04 2.15 2.52 3a17A1 GLN 141 HB3 0.17 0.19 0.36 -0.04 2.02 2.69 3a17A1 GLN 141 HG2 0.09 0.02 -0.02 -0.04 2.40 2.45 3a17A1 GLN 141 HG3 0.11 -0.07 -0.12 -0.04 2.39 2.27 3a17A1 GLN 141 HE21 0.11 -0.15 -0.02 -0.04 6.97 6.87 3a17A1 GLN 141 HE22 0.07 0.04 -0.09 -0.04 7.69 7.66 3a17A1 PHE 142 H -0.14 0.35 -0.14 -0.55 8.34 7.86 3a17A1 PHE 142 HA -0.31 0.18 0.67 -0.75 4.62 4.41 3a17A1 PHE 142 HB2 -0.03 0.05 0.13 -0.04 3.15 3.27 3a17A1 PHE 142 HB3 0.07 -0.04 -0.11 -0.04 3.06 2.94 3a17A1 PHE 142 HD2 0.02 0.05 -0.30 -0.04 7.28 7.00 3a17A1 PHE 142 HE2 0.04 -0.06 -0.20 -0.04 7.38 7.12 3a17A1 PHE 142 HZ 0.04 -0.01 -0.14 -0.04 7.32 7.16 3a17A1 GLU 143 H -0.36 0.54 0.36 -0.55 8.60 8.59 3a17A1 GLU 143 HA -0.29 0.23 0.80 -0.75 4.29 4.28 3a17A1 GLU 143 HB2 -0.24 0.05 -0.02 -0.04 2.09 1.84 3a17A1 GLU 143 HB3 -0.71 0.08 -0.48 -0.04 1.99 0.84 3a17A1 GLU 143 HG2 -0.32 0.16 -0.13 -0.04 2.34 2.00 3a17A1 GLU 143 HG3 -0.53 -0.08 -0.01 -0.04 2.34 1.68 3a17A1 THR 144 H -0.06 0.32 0.26 -0.55 8.28 8.26 3a17A1 THR 144 HA -0.03 0.22 1.05 -0.75 4.39 4.87 3a17A1 THR 144 HB -0.30 0.07 0.13 -0.04 4.32 4.19 3a17A1 THR 144 HG23 0.26 -0.00 -0.14 -0.04 1.22 1.30 3a17A1 LEU 145 H -0.38 0.57 0.34 -0.55 8.37 8.35 3a17A1 LEU 145 HA -0.24 0.28 0.82 -0.75 4.35 4.46 3a17A1 LEU 145 HB2 -0.24 -0.00 -0.13 -0.04 1.64 1.23 3a17A1 LEU 145 HB3 -0.64 -0.13 0.08 -0.04 1.64 0.91 3a17A1 LEU 145 HG -0.27 0.03 -0.13 -0.04 1.64 1.23 3a17A1 LEU 145 HD13 -0.20 0.05 -0.06 -0.04 0.93 0.67 3a17A1 LEU 145 HD23 -0.23 -0.02 -0.09 -0.04 0.89 0.51 3a17A1 TYR 146 H -0.06 0.78 0.40 -0.55 8.29 8.86 3a17A1 TYR 146 HA -0.23 0.12 1.11 -0.75 4.56 4.80 3a17A1 TYR 146 HB2 -0.21 0.10 0.07 -0.04 3.06 2.99 3a17A1 TYR 146 HB3 -1.16 -0.01 -0.01 -0.04 2.98 1.76 3a17A1 TYR 146 HD2 -0.29 0.04 -0.22 -0.04 7.15 6.64 3a17A1 TYR 146 HE2 -0.13 -0.07 -0.11 -0.04 6.85 6.50 3a17A1 ALA 147 H 0.10 0.63 0.31 -0.55 8.40 8.90 3a17A1 ALA 147 HA 0.35 0.17 0.81 -0.75 4.34 4.91 3a17A1 ALA 147 HB3 0.36 -0.02 0.20 -0.04 1.41 1.91 3a17A1 PHE 148 H 0.11 0.27 -0.61 -0.55 8.34 7.56 3a17A1 PHE 148 HA -0.27 0.14 0.41 -0.75 4.62 4.15 3a17A1 PHE 148 HB2 -0.13 -0.15 0.08 -0.04 3.15 2.91 3a17A1 PHE 148 HB3 0.02 0.25 -0.06 -0.04 3.06 3.22 3a17A1 PHE 148 HD2 0.01 0.00 -0.31 -0.04 7.28 6.94 3a17A1 PHE 148 HE2 0.04 0.02 -0.40 -0.04 7.38 7.00 3a17A1 PHE 148 HZ -0.09 -0.03 -0.21 -0.04 7.32 6.95 3a17A1 GLN 149 H -0.20 0.08 0.11 -0.55 8.47 7.92 3a17A1 GLN 149 HA -0.45 0.23 0.81 -0.75 4.36 4.19 3a17A1 GLN 149 HB2 -0.47 -0.01 -0.02 -0.04 2.15 1.61 3a17A1 GLN 149 HB3 -0.44 0.01 0.02 -0.04 2.02 1.57 3a17A1 GLN 149 HG2 -1.39 0.10 -0.12 -0.04 2.40 0.95 3a17A1 GLN 149 HG3 -2.39 -0.04 -0.48 -0.04 2.39 -0.56 3a17A1 GLN 149 HE21 -0.38 0.03 -0.05 -0.04 6.97 6.53 3a17A1 GLN 149 HE22 -0.82 -0.07 -0.06 -0.04 7.69 6.70 3a17A1 GLU 150 H 0.02 0.05 0.04 -0.55 8.60 8.16 3a17A1 GLU 150 HA -0.13 0.19 0.85 -0.75 4.29 4.45 3a17A1 GLU 150 HB2 -0.10 0.02 0.02 -0.04 2.09 1.98 3a17A1 GLU 150 HB3 -0.12 0.02 -0.10 -0.04 1.99 1.75 3a17A1 GLU 150 HG2 -0.11 0.05 -0.10 -0.04 2.34 2.14 3a17A1 GLU 150 HG3 -0.10 0.03 -0.03 -0.04 2.34 2.20 3a17A1 ASP 151 H -0.12 0.14 0.09 -0.55 8.40 7.97 3a17A1 ASP 151 HA -0.14 0.05 0.27 -0.75 4.63 4.07 3a17A1 ASP 151 HB2 -0.13 0.08 -0.14 -0.04 2.71 2.48 3a17A1 ASP 151 HB3 -0.12 0.02 0.05 -0.04 2.70 2.60 3a17A1 LEU 152 H -0.21 0.08 -0.18 -0.55 8.37 7.51 3a17A1 LEU 152 HA -0.16 0.10 0.04 -0.75 4.35 3.57 3a17A1 LEU 152 HB2 -0.32 0.06 -0.41 -0.04 1.64 0.93 3a17A1 LEU 152 HB3 -0.60 -0.02 -0.21 -0.04 1.64 0.77 3a17A1 LEU 152 HG -0.29 -0.06 -0.23 -0.04 1.64 1.02 3a17A1 LEU 152 HD13 -0.35 0.04 -0.19 -0.04 0.93 0.39 3a17A1 LEU 152 HD23 -0.75 0.02 -0.42 -0.04 0.89 -0.30 3a17A1 PRO 153 HA -0.20 0.16 0.54 -0.51 4.44 4.43 3a17A1 PRO 153 HB2 -0.21 -0.06 -0.04 -0.04 2.28 1.94 3a17A1 PRO 153 HB3 -0.14 0.06 0.03 -0.04 2.02 1.93 3a17A1 PRO 153 HG2 -1.16 -0.04 -0.18 -0.04 2.03 0.61 3a17A1 PRO 153 HG3 -0.57 0.04 -0.09 -0.04 2.03 1.36 3a17A1 PRO 153 HD2 -0.11 0.02 0.02 -0.04 3.68 3.57 3a17A1 PRO 153 HD3 -0.02 0.32 0.08 -0.04 3.65 3.98 3a17A1 GLY 154 H -0.01 0.13 -0.01 -0.55 8.43 8.00 3a17A1 GLY 154 HA2 -0.02 0.07 0.18 -0.51 4.01 3.72 3a17A1 GLY 154 HA3 -0.04 0.01 0.19 -0.51 4.01 3.66 3a17A1 VAL 155 H -0.26 0.15 0.07 -0.55 8.24 7.65 3a17A1 VAL 155 HA -0.96 0.11 0.30 -0.75 4.13 2.82 3a17A1 VAL 155 HB -0.21 -0.01 0.00 -0.04 2.12 1.86 3a17A1 VAL 155 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.71 3a17A1 VAL 155 HG23 -0.33 0.02 -0.09 -0.04 0.95 0.50 3a17A1 GLY 156 H -0.06 0.19 -0.27 -0.55 8.43 7.74 3a17A1 GLY 156 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 3a17A1 GLY 156 HA3 -0.11 0.06 0.11 -0.51 4.01 3.55 3a17A1 ALA 157 H -0.35 0.30 -0.82 -0.55 8.40 6.98 3a17A1 ALA 157 HA -0.31 0.06 0.36 -0.75 4.34 3.69 3a17A1 ALA 157 HB3 -0.73 0.05 -0.08 -0.04 1.41 0.61 3a17A1 VAL 158 H -0.22 0.39 -0.43 -0.55 8.24 7.43 3a17A1 VAL 158 HA -0.10 0.23 0.79 -0.75 4.13 4.29 3a17A1 VAL 158 HB -0.04 -0.08 0.01 -0.04 2.12 1.97 3a17A1 VAL 158 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 3a17A1 VAL 158 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 3a17A1 MET 159 H -0.09 0.24 -0.40 -0.55 8.47 7.67 3a17A1 MET 159 HA 0.02 0.04 0.69 -0.75 4.52 4.52 3a17A1 MET 159 HB2 -0.01 0.10 0.05 -0.04 2.15 2.24 3a17A1 MET 159 HB3 0.04 0.16 0.05 -0.04 2.03 2.25 3a17A1 MET 159 HG2 0.15 -0.02 -0.16 -0.04 2.63 2.56 3a17A1 MET 159 HG3 0.05 0.17 -0.16 -0.04 2.56 2.57 3a17A1 MET 159 HE3 0.11 -0.01 -0.37 -0.04 2.10 1.79 3a17A1 ASP 160 H 0.01 0.27 0.42 -0.55 8.40 8.55 3a17A1 ASP 160 HA -0.03 0.08 0.38 -0.75 4.63 4.31 3a17A1 ASP 160 HB2 0.00 -0.00 0.02 -0.04 2.71 2.69 3a17A1 ASP 160 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.64 3a17A1 GLY 161 H -0.02 0.35 0.16 -0.55 8.43 8.37 3a17A1 GLY 161 HA2 -0.08 0.13 0.38 -0.51 4.01 3.93 3a17A1 GLY 161 HA3 -0.05 0.01 0.40 -0.51 4.01 3.87 3a17A1 ILE 162 H -0.06 0.16 0.19 -0.55 8.25 8.00 3a17A1 ILE 162 HA -0.03 0.18 0.91 -0.75 4.18 4.49 3a17A1 ILE 162 HB -0.15 0.02 0.07 -0.04 1.89 1.79 3a17A1 ILE 162 HG12 -0.28 -0.10 0.09 -0.04 1.49 1.16 3a17A1 ILE 162 HG13 0.05 0.19 0.10 -0.04 1.21 1.50 3a17A1 ILE 162 HG23 -0.12 -0.01 0.03 -0.04 0.93 0.79 3a17A1 ILE 162 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.61 3a17A1 SER 163 H 0.11 0.51 0.31 -0.55 8.46 8.83 3a17A1 SER 163 HA 0.08 0.03 0.66 -0.75 4.49 4.50 3a17A1 SER 163 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 3a17A1 SER 163 HB3 0.08 0.03 0.05 -0.04 3.93 4.05 3a17A1 GLY 164 H 0.11 0.04 0.09 -0.55 8.43 8.13 3a17A1 GLY 164 HA2 0.30 0.13 0.65 -0.51 4.01 4.58 3a17A1 GLY 164 HA3 0.13 0.01 0.34 -0.51 4.01 3.98 3a17A1 GLU 165 H 0.11 0.06 0.10 -0.55 8.60 8.33 3a17A1 GLU 165 HA -0.59 0.23 0.55 -0.75 4.29 3.73 3a17A1 GLU 165 HB2 -0.07 -0.05 0.15 -0.04 2.09 2.09 3a17A1 GLU 165 HB3 -0.22 0.09 0.07 -0.04 1.99 1.89 3a17A1 GLU 165 HG2 -0.51 0.01 0.01 -0.04 2.34 1.81 3a17A1 GLU 165 HG3 0.15 -0.08 0.06 -0.04 2.34 2.42 3a17A1 ILE 166 H -0.21 0.43 0.30 -0.55 8.25 8.22 3a17A1 ILE 166 HA -0.01 0.27 0.69 -0.75 4.18 4.37 3a17A1 ILE 166 HB 0.02 -0.21 -0.09 -0.04 1.89 1.57 3a17A1 ILE 166 HG12 -0.07 -0.01 -0.24 -0.04 1.49 1.12 3a17A1 ILE 166 HG13 0.04 0.02 -0.18 -0.04 1.21 1.05 3a17A1 ILE 166 HG23 0.01 0.04 -0.22 -0.04 0.93 0.72 3a17A1 ILE 166 HD13 0.02 -0.05 -0.33 -0.04 0.88 0.48 3a17A1 ASN 167 H 0.02 0.31 0.20 -0.55 8.53 8.51 3a17A1 ASN 167 HA 0.01 0.17 0.55 -0.75 4.76 4.74 3a17A1 ASN 167 HB2 0.02 0.12 0.01 -0.04 2.88 2.99 3a17A1 ASN 167 HB3 0.05 -0.14 0.09 -0.04 2.79 2.76 3a17A1 ASN 167 HD21 0.03 0.66 0.05 -0.04 7.03 7.73 3a17A1 ASN 167 HD22 -0.02 -0.08 0.03 -0.04 7.74 7.62 3a17A1 GLU 168 H 0.06 -0.01 -0.00 -0.55 8.60 8.09 3a17A1 GLU 168 HA 0.12 0.13 0.23 -0.75 4.29 4.02 3a17A1 GLU 168 HB2 0.01 -0.02 0.13 -0.04 2.09 2.16 3a17A1 GLU 168 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 3a17A1 GLU 168 HG2 0.03 0.08 -0.01 -0.04 2.34 2.40 3a17A1 GLU 168 HG3 0.06 0.05 -0.04 -0.04 2.34 2.37 3a17A1 HIS 169 H -0.01 0.76 0.24 -0.55 8.41 8.86 3a17A1 HIS 169 HA -0.32 -0.04 0.41 -0.75 4.63 3.92 3a17A1 HIS 169 HB2 -0.13 -0.11 0.03 -0.04 3.26 3.02 3a17A1 HIS 169 HB3 -0.11 0.06 -0.43 -0.04 3.20 2.67 3a17A1 HIS 169 HD2 -0.13 0.07 -0.32 -0.04 6.97 6.55 3a17A1 HIS 169 HE1 -0.76 -0.00 -0.19 -0.04 7.75 6.75 3a17A1 GLY 170 H -0.02 0.10 0.08 -0.55 8.43 8.04 3a17A1 GLY 170 HA2 0.06 0.01 0.28 -0.51 4.01 3.86 3a17A1 GLY 170 HA3 -0.18 0.20 0.57 -0.51 4.01 4.08 3a17A1 TYR 171 H -0.48 0.09 -0.18 -0.55 8.29 7.17 3a17A1 TYR 171 HA -0.26 0.18 0.50 -0.75 4.56 4.22 3a17A1 TYR 171 HB2 -0.09 0.04 -0.01 -0.04 3.06 2.96 3a17A1 TYR 171 HB3 -0.10 0.15 -0.09 -0.04 2.98 2.89 3a17A1 TYR 171 HD2 -0.25 0.19 -0.46 -0.04 7.15 6.59 3a17A1 TYR 171 HE2 -0.42 0.06 -0.25 -0.04 6.85 6.21 3a17A1 TRP 172 H -0.08 0.24 0.08 -0.55 7.97 7.66 3a17A1 TRP 172 HA -0.03 -0.02 0.56 -0.75 4.62 4.37 3a17A1 TRP 172 HB2 -0.00 0.05 0.11 -0.04 3.23 3.35 3a17A1 TRP 172 HB3 -0.05 0.03 0.02 -0.04 3.23 3.18 3a17A1 TRP 172 HD1 -0.05 0.01 0.06 -0.04 7.22 7.21 3a17A1 TRP 172 HE1 -0.29 0.04 0.00 -0.04 10.20 9.91 3a17A1 TRP 172 HE3 -0.09 -0.09 -0.09 -0.04 7.59 7.28 3a17A1 TRP 172 HZ2 -1.65 0.01 -0.04 -0.04 7.44 5.73 3a17A1 TRP 172 HZ3 0.03 -0.06 -0.22 -0.04 7.13 6.84 3a17A1 TRP 172 HH2 -0.51 0.01 -0.09 -0.04 7.19 6.55 3a17A1 GLY 173 H 0.14 0.07 0.17 -0.55 8.43 8.26 3a17A1 GLY 173 HA2 0.10 0.00 0.31 -0.51 4.01 3.92 3a17A1 GLY 173 HA3 0.17 0.29 0.76 -0.51 4.01 4.72 3a17A1 SER 174 H -0.31 0.40 -0.08 -0.55 8.46 7.93 3a17A1 SER 174 HA -0.30 0.11 0.27 -0.75 4.49 3.80 3a17A1 SER 174 HB2 -0.56 0.23 -0.47 -0.04 3.95 3.11 3a17A1 SER 174 HB3 -1.79 0.01 -0.15 -0.04 3.93 1.96 3a17A1 MET 175 H -0.03 0.01 -0.09 -0.55 8.47 7.82 3a17A1 MET 175 HA 0.07 0.15 0.38 -0.75 4.52 4.36 3a17A1 MET 175 HB2 0.11 0.03 0.00 -0.04 2.15 2.26 3a17A1 MET 175 HB3 0.08 -0.09 0.00 -0.04 2.03 1.98 3a17A1 MET 175 HG2 0.27 0.05 -0.49 -0.04 2.63 2.42 3a17A1 MET 175 HG3 0.15 0.03 -0.15 -0.04 2.56 2.55 3a17A1 MET 175 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.88 3a17A1 ARG 176 H 0.08 0.03 -0.31 -0.55 8.46 7.70 3a17A1 ARG 176 HA 0.11 0.03 0.31 -0.75 4.34 4.04 3a17A1 ARG 176 HB2 0.03 -0.09 0.02 -0.04 1.90 1.82 3a17A1 ARG 176 HB3 0.06 0.16 0.06 -0.04 1.80 2.05 3a17A1 ARG 176 HG2 0.01 0.10 -0.24 -0.04 1.67 1.49 3a17A1 ARG 176 HG3 -0.04 -0.02 -0.05 -0.04 1.67 1.53 3a17A1 ARG 176 HD2 0.11 -0.00 -0.03 -0.04 3.22 3.25 3a17A1 ARG 176 HD3 0.12 0.07 -0.06 -0.04 3.22 3.31 3a17A1 GLU 177 H 0.05 0.25 -0.35 -0.55 8.60 7.99 3a17A1 GLU 177 HA 0.03 0.09 0.20 -0.75 4.29 3.85 3a17A1 GLU 177 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 3a17A1 GLU 177 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 3a17A1 GLU 177 HG2 0.03 0.05 -0.05 -0.04 2.34 2.32 3a17A1 GLU 177 HG3 0.06 0.13 0.03 -0.04 2.34 2.52 3a17A1 ARG 178 H 0.07 0.32 -0.53 -0.55 8.46 7.77 3a17A1 ARG 178 HA -0.03 0.02 0.68 -0.75 4.34 4.26 3a17A1 ARG 178 HB2 -0.05 0.05 0.05 -0.04 1.90 1.91 3a17A1 ARG 178 HB3 -0.09 -0.07 0.10 -0.04 1.80 1.70 3a17A1 ARG 178 HG2 -0.02 -0.15 0.01 -0.04 1.67 1.47 3a17A1 ARG 178 HG3 -0.03 0.31 0.03 -0.04 1.67 1.94 3a17A1 ARG 178 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 3a17A1 ARG 178 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.16 3a17A1 PHE 179 H 0.29 0.42 -0.21 -0.55 8.34 8.28 3a17A1 PHE 179 HA -0.08 0.17 0.54 -0.75 4.62 4.50 3a17A1 PHE 179 HB2 -0.04 0.23 0.18 -0.04 3.15 3.48 3a17A1 PHE 179 HB3 -0.04 -0.09 -0.00 -0.04 3.06 2.88 3a17A1 PHE 179 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.23 3a17A1 PHE 179 HE2 -0.03 0.01 -0.25 -0.04 7.38 7.08 3a17A1 PHE 179 HZ -0.04 -0.13 -0.50 -0.04 7.32 6.62 3a17A1 PRO 180 HA -0.04 0.08 0.44 -0.51 4.44 4.41 3a17A1 PRO 180 HB2 -0.06 -0.10 0.17 -0.04 2.28 2.25 3a17A1 PRO 180 HB3 -0.09 0.07 0.10 -0.04 2.02 2.06 3a17A1 PRO 180 HG2 -0.18 0.09 0.17 -0.04 2.03 2.07 3a17A1 PRO 180 HG3 -0.15 -0.03 0.16 -0.04 2.03 1.97 3a17A1 PRO 180 HD2 -0.12 0.05 0.26 -0.04 3.68 3.84 3a17A1 PRO 180 HD3 -0.19 0.45 0.40 -0.04 3.65 4.27 3a17A1 ILE 181 H 0.06 0.55 -0.04 -0.55 8.25 8.28 3a17A1 ILE 181 HA -0.02 0.06 0.38 -0.75 4.18 3.85 3a17A1 ILE 181 HB 0.04 0.03 0.03 -0.04 1.89 1.95 3a17A1 ILE 181 HG12 -0.02 -0.09 0.11 -0.04 1.49 1.45 3a17A1 ILE 181 HG13 0.00 0.02 0.05 -0.04 1.21 1.25 3a17A1 ILE 181 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3a17A1 ILE 181 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3a17A1 SER 182 H 0.03 0.48 -0.52 -0.55 8.46 7.91 3a17A1 SER 182 HA -0.13 0.24 0.44 -0.75 4.49 4.28 3a17A1 SER 182 HB2 -0.08 -0.11 -0.04 -0.04 3.95 3.68 3a17A1 SER 182 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 3a17A1 GLN 183 H -0.06 0.44 -0.41 -0.55 8.47 7.89 3a17A1 GLN 183 HA -0.10 0.15 0.60 -0.75 4.36 4.25 3a17A1 GLN 183 HB2 -0.06 0.04 0.06 -0.04 2.15 2.15 3a17A1 GLN 183 HB3 -0.06 -0.07 0.00 -0.04 2.02 1.86 3a17A1 GLN 183 HG2 -0.05 -0.06 0.09 -0.04 2.40 2.34 3a17A1 GLN 183 HG3 -0.05 0.09 0.10 -0.04 2.39 2.50 3a17A1 GLN 183 HE21 -0.06 0.39 0.19 -0.04 6.97 7.46 3a17A1 GLN 183 HE22 -0.05 0.57 0.22 -0.04 7.69 8.39 3a17A1 THR 184 H -0.11 0.37 -0.11 -0.55 8.28 7.89 3a17A1 THR 184 HA -0.14 0.07 0.97 -0.75 4.39 4.54 3a17A1 THR 184 HB -0.06 -0.05 0.05 -0.04 4.32 4.21 3a17A1 THR 184 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.02 3a17A1 ASP 185 H -0.16 0.51 0.22 -0.55 8.40 8.41 3a17A1 ASP 185 HA -0.13 0.16 0.97 -0.75 4.63 4.87 3a17A1 ASP 185 HB2 -0.04 0.03 -0.08 -0.04 2.71 2.58 3a17A1 ASP 185 HB3 -0.04 0.01 -0.04 -0.04 2.70 2.59 3a17A1 TRP 186 H 0.11 0.15 0.14 -0.55 7.97 7.82 3a17A1 TRP 186 HA -0.04 0.22 0.50 -0.75 4.62 4.55 3a17A1 TRP 186 HB2 -0.02 -0.06 0.10 -0.04 3.23 3.21 3a17A1 TRP 186 HB3 -0.03 -0.01 0.04 -0.04 3.23 3.20 3a17A1 TRP 186 HD1 -0.01 -0.01 0.03 -0.04 7.22 7.18 3a17A1 TRP 186 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.16 3a17A1 TRP 186 HE3 -0.03 -0.03 0.03 -0.04 7.59 7.52 3a17A1 TRP 186 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 3a17A1 TRP 186 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 3a17A1 TRP 186 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.13 3a17A1 MET 187 H 0.07 0.03 -0.37 -0.55 8.47 7.65 3a17A1 MET 187 HA 0.02 0.00 0.20 -0.75 4.52 3.99 3a17A1 MET 187 HB2 -0.10 0.13 -0.08 -0.04 2.15 2.06 3a17A1 MET 187 HB3 -0.13 -0.04 0.14 -0.04 2.03 1.97 3a17A1 MET 187 HG2 -0.08 -0.04 -0.07 -0.04 2.63 2.40 3a17A1 MET 187 HG3 -0.09 0.07 -0.29 -0.04 2.56 2.22 3a17A1 MET 187 HE3 -0.31 0.04 -0.09 -0.04 2.10 1.71 3a17A1 GLN 188 H 0.13 -0.05 -0.25 -0.55 8.47 7.75 3a17A1 GLN 188 HA 0.05 0.04 0.40 -0.75 4.36 4.09 3a17A1 GLN 188 HB2 0.12 -0.09 0.00 -0.04 2.15 2.15 3a17A1 GLN 188 HB3 0.06 -0.01 -0.05 -0.04 2.02 1.99 3a17A1 GLN 188 HG2 -0.00 0.17 -0.02 -0.04 2.40 2.51 3a17A1 GLN 188 HG3 -0.04 -0.02 0.03 -0.04 2.39 2.33 3a17A1 GLN 188 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3a17A1 GLN 188 HE22 -0.01 0.08 -0.05 -0.04 7.69 7.67 3a17A1 ALA 189 H 0.04 0.03 0.22 -0.55 8.40 8.14 3a17A1 ALA 189 HA 0.12 0.23 0.71 -0.75 4.34 4.66 3a17A1 ALA 189 HB3 0.11 0.00 0.18 -0.04 1.41 1.66 3a17A1 SER 190 H 0.11 0.39 0.25 -0.55 8.46 8.66 3a17A1 SER 190 HA -0.05 0.12 0.43 -0.75 4.49 4.24 3a17A1 SER 190 HB2 0.01 -0.05 0.13 -0.04 3.95 3.99 3a17A1 SER 190 HB3 0.02 0.09 -0.10 -0.04 3.93 3.90 3a17A1 GLY 191 H -0.04 0.09 0.13 -0.55 8.43 8.06 3a17A1 GLY 191 HA2 0.00 0.01 0.39 -0.51 4.01 3.90 3a17A1 GLY 191 HA3 0.05 0.11 0.82 -0.51 4.01 4.48 3a17A1 GLU 192 H 0.04 0.17 0.16 -0.55 8.60 8.42 3a17A1 GLU 192 HA -0.01 0.19 0.89 -0.75 4.29 4.60 3a17A1 GLU 192 HB2 0.02 -0.03 0.01 -0.04 2.09 2.05 3a17A1 GLU 192 HB3 0.02 0.13 -0.05 -0.04 1.99 2.06 3a17A1 GLU 192 HG2 0.00 0.05 0.01 -0.04 2.34 2.35 3a17A1 GLU 192 HG3 -0.01 0.06 -0.07 -0.04 2.34 2.28 3a17A1 LEU 193 H 0.12 0.15 0.10 -0.55 8.37 8.19 3a17A1 LEU 193 HA 0.05 0.24 0.73 -0.75 4.35 4.62 3a17A1 LEU 193 HB2 -0.27 -0.05 0.05 -0.04 1.64 1.33 3a17A1 LEU 193 HB3 -0.28 0.06 0.07 -0.04 1.64 1.45 3a17A1 LEU 193 HG -0.24 0.06 -0.19 -0.04 1.64 1.22 3a17A1 LEU 193 HD13 -0.26 0.02 -0.07 -0.04 0.93 0.58 3a17A1 LEU 193 HD23 -0.99 -0.02 -0.19 -0.04 0.89 -0.35 3a17A1 ARG 194 H 0.03 0.61 0.27 -0.55 8.46 8.81 3a17A1 ARG 194 HA -0.01 0.17 1.02 -0.75 4.34 4.75 3a17A1 ARG 194 HB2 0.03 -0.05 -0.00 -0.04 1.90 1.84 3a17A1 ARG 194 HB3 0.02 0.16 -0.04 -0.04 1.80 1.89 3a17A1 ARG 194 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 3a17A1 ARG 194 HG3 0.03 -0.13 -0.83 -0.04 1.67 0.70 3a17A1 ARG 194 HD2 0.04 -0.13 -0.04 -0.04 3.22 3.05 3a17A1 ARG 194 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 3a17A1 VAL 195 H -0.01 0.56 0.11 -0.55 8.24 8.35 3a17A1 VAL 195 HA 0.03 0.13 0.86 -0.75 4.13 4.39 3a17A1 VAL 195 HB -0.00 -0.10 0.15 -0.04 2.12 2.12 3a17A1 VAL 195 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 3a17A1 VAL 195 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 3a17A1 ILE 196 H 0.05 0.54 0.35 -0.55 8.25 8.64 3a17A1 ILE 196 HA 0.03 0.20 0.87 -0.75 4.18 4.53 3a17A1 ILE 196 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 3a17A1 ILE 196 HG12 0.05 0.01 -0.14 -0.04 1.49 1.37 3a17A1 ILE 196 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 3a17A1 ILE 196 HG23 0.03 0.01 -0.13 -0.04 0.93 0.80 3a17A1 ILE 196 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 3a17A1 ALA 197 H 0.04 0.29 0.25 -0.55 8.40 8.44 3a17A1 ALA 197 HA 0.03 0.08 0.54 -0.75 4.34 4.23 3a17A1 ALA 197 HB3 0.04 0.01 0.03 -0.04 1.41 1.46 3a17A1 GLY 198 H 0.02 0.10 0.13 -0.55 8.43 8.14 3a17A1 GLY 198 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 3a17A1 GLY 198 HA3 0.03 0.34 0.67 -0.51 4.01 4.53 3a17A1 ASP 199 H 0.01 0.35 0.09 -0.55 8.40 8.31 3a17A1 ASP 199 HA -0.01 0.16 0.75 -0.75 4.63 4.78 3a17A1 ASP 199 HB2 -0.00 0.05 -0.16 -0.04 2.71 2.56 3a17A1 ASP 199 HB3 -0.00 0.01 0.10 -0.04 2.70 2.76 3a17A1 PRO 200 HA -0.04 0.10 0.35 -0.51 4.44 4.34 3a17A1 PRO 200 HB2 -0.07 0.04 0.02 -0.04 2.28 2.23 3a17A1 PRO 200 HB3 -0.11 0.07 0.06 -0.04 2.02 2.00 3a17A1 PRO 200 HG2 -0.07 0.17 0.06 -0.04 2.03 2.15 3a17A1 PRO 200 HG3 -0.07 0.04 0.02 -0.04 2.03 1.98 3a17A1 PRO 200 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 3a17A1 PRO 200 HD3 -0.02 0.18 0.07 -0.04 3.65 3.83 3a17A1 ALA 201 H -0.03 0.09 -0.28 -0.55 8.40 7.64 3a17A1 ALA 201 HA -0.02 0.10 0.43 -0.75 4.34 4.10 3a17A1 ALA 201 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 3a17A1 VAL 202 H -0.01 0.45 -0.43 -0.55 8.24 7.70 3a17A1 VAL 202 HA -0.00 0.15 0.83 -0.75 4.13 4.35 3a17A1 VAL 202 HB -0.00 0.16 0.07 -0.04 2.12 2.31 3a17A1 VAL 202 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 3a17A1 VAL 202 HG23 -0.00 -0.05 -0.12 -0.04 0.95 0.74 3a17A1 GLY 203 H -0.01 0.17 -0.07 -0.55 8.43 7.98 3a17A1 GLY 203 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 3a17A1 GLY 203 HA3 0.01 0.06 0.61 -0.51 4.01 4.18 3a17A1 GLY 204 H 0.01 0.08 0.20 -0.55 8.43 8.17 3a17A1 GLY 204 HA2 -0.00 0.05 0.39 -0.51 4.01 3.93 3a17A1 GLY 204 HA3 -0.00 0.11 0.56 -0.51 4.01 4.17 3a17A1 ARG 205 H 0.00 0.10 0.19 -0.55 8.46 8.20 3a17A1 ARG 205 HA 0.06 0.28 0.79 -0.75 4.34 4.71 3a17A1 ARG 205 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 3a17A1 ARG 205 HB3 0.05 0.01 -0.05 -0.04 1.80 1.76 3a17A1 ARG 205 HG2 -0.05 0.05 -0.04 -0.04 1.67 1.59 3a17A1 ARG 205 HG3 -0.06 -0.08 0.00 -0.04 1.67 1.49 3a17A1 ARG 205 HD2 -0.03 -0.04 0.00 -0.04 3.22 3.11 3a17A1 ARG 205 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.13 3a17A1 VAL 206 H 0.14 0.71 0.41 -0.55 8.24 8.96 3a17A1 VAL 206 HA 0.07 0.27 0.83 -0.75 4.13 4.55 3a17A1 VAL 206 HB 0.15 -0.05 0.06 -0.04 2.12 2.23 3a17A1 VAL 206 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.79 3a17A1 VAL 206 HG23 0.03 -0.03 -0.41 -0.04 0.95 0.50 3a17A1 VAL 207 H 0.09 0.56 0.30 -0.55 8.24 8.63 3a17A1 VAL 207 HA 0.16 0.29 1.14 -0.75 4.13 4.97 3a17A1 VAL 207 HB 0.07 -0.10 0.09 -0.04 2.12 2.14 3a17A1 VAL 207 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 3a17A1 VAL 207 HG23 0.10 -0.00 -0.12 -0.04 0.95 0.88 3a17A1 VAL 208 H 0.21 0.68 0.30 -0.55 8.24 8.88 3a17A1 VAL 208 HA 0.08 0.16 1.00 -0.75 4.13 4.62 3a17A1 VAL 208 HB 0.23 -0.07 0.00 -0.04 2.12 2.23 3a17A1 VAL 208 HG13 -0.02 0.02 -0.33 -0.04 0.97 0.61 3a17A1 VAL 208 HG23 0.04 0.01 -0.32 -0.04 0.95 0.64 3a17A1 ARG 209 H 0.07 0.84 0.33 -0.55 8.46 9.15 3a17A1 ARG 209 HA 0.09 0.08 0.86 -0.75 4.34 4.62 3a17A1 ARG 209 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 3a17A1 ARG 209 HB3 0.06 0.02 0.19 -0.04 1.80 2.02 3a17A1 ARG 209 HG2 0.08 0.20 -0.01 -0.04 1.67 1.89 3a17A1 ARG 209 HG3 0.06 0.01 0.10 -0.04 1.67 1.80 3a17A1 ARG 209 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 3a17A1 ARG 209 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 3a17A1 GLY 210 H 0.13 0.17 0.10 -0.55 8.43 8.28 3a17A1 GLY 210 HA2 0.12 0.04 0.57 -0.51 4.01 4.23 3a17A1 GLY 210 HA3 0.23 0.03 0.29 -0.51 4.01 4.05 3a17A1 HIS 211 H -0.19 0.11 0.06 -0.55 8.41 7.85 3a17A1 HIS 211 HA 0.10 0.13 0.83 -0.75 4.63 4.94 3a17A1 HIS 211 HB2 0.10 0.19 0.23 -0.04 3.26 3.74 3a17A1 HIS 211 HB3 0.09 0.12 -0.31 -0.04 3.20 3.06 3a17A1 HIS 211 HD2 0.13 -0.12 -0.46 -0.04 6.97 6.48 3a17A1 HIS 211 HE1 0.15 0.34 -0.02 -0.04 7.75 8.18 3a17A1 ASP 212 H 0.25 0.23 0.24 -0.55 8.40 8.57 3a17A1 ASP 212 HA 0.16 -0.03 0.55 -0.75 4.63 4.56 3a17A1 ASP 212 HB2 0.14 0.08 0.23 -0.04 2.71 3.12 3a17A1 ASP 212 HB3 0.12 0.07 0.06 -0.04 2.70 2.91 3a17A1 ASN 213 H 0.13 0.48 0.25 -0.55 8.53 8.85 3a17A1 ASN 213 HA 0.03 -0.08 0.37 -0.75 4.76 4.32 3a17A1 ASN 213 HB2 0.10 0.16 -0.48 -0.04 2.88 2.63 3a17A1 ASN 213 HB3 0.03 0.04 -0.03 -0.04 2.79 2.79 3a17A1 ASN 213 HD21 0.06 -0.13 -0.11 -0.04 7.03 6.81 3a17A1 ASN 213 HD22 0.07 0.82 -0.28 -0.04 7.74 8.30 3a17A1 ILE 214 H 0.11 0.23 -0.26 -0.55 8.25 7.77 3a17A1 ILE 214 HA 0.14 0.22 0.58 -0.75 4.18 4.36 3a17A1 ILE 214 HB 0.25 -0.02 0.04 -0.04 1.89 2.12 3a17A1 ILE 214 HG12 0.06 0.07 -0.00 -0.04 1.49 1.57 3a17A1 ILE 214 HG13 -0.85 0.07 -0.08 -0.04 1.21 0.30 3a17A1 ILE 214 HG23 0.39 -0.01 -0.19 -0.04 0.93 1.08 3a17A1 ILE 214 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3a17A1 ALA 215 H 0.18 0.48 0.22 -0.55 8.40 8.73 3a17A1 ALA 215 HA -0.10 0.48 1.17 -0.75 4.34 5.13 3a17A1 ALA 215 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.29 3a17A1 LEU 216 H 0.04 0.52 0.31 -0.55 8.37 8.69 3a17A1 LEU 216 HA 0.07 0.32 0.99 -0.75 4.35 4.99 3a17A1 LEU 216 HB2 0.32 0.02 -0.18 -0.04 1.64 1.75 3a17A1 LEU 216 HB3 0.44 -0.04 0.02 -0.04 1.64 2.02 3a17A1 LEU 216 HG 0.13 -0.04 -0.35 -0.04 1.64 1.33 3a17A1 LEU 216 HD13 -0.61 0.03 -0.17 -0.04 0.93 0.14 3a17A1 LEU 216 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.88 3a17A1 ILE 217 H 0.14 0.59 0.28 -0.55 8.25 8.71 3a17A1 ILE 217 HA 0.05 0.36 1.26 -0.75 4.18 5.09 3a17A1 ILE 217 HB -0.05 -0.04 0.01 -0.04 1.89 1.78 3a17A1 ILE 217 HG12 0.06 -0.09 -0.31 -0.04 1.49 1.11 3a17A1 ILE 217 HG13 -0.07 0.17 -0.05 -0.04 1.21 1.21 3a17A1 ILE 217 HG23 0.19 0.02 0.08 -0.04 0.93 1.18 3a17A1 ILE 217 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.60 3a17A1 ARG 218 H 0.12 0.67 0.32 -0.55 8.46 9.01 3a17A1 ARG 218 HA 0.22 0.54 0.94 -0.75 4.34 5.29 3a17A1 ARG 218 HB2 0.27 0.01 0.07 -0.04 1.90 2.21 3a17A1 ARG 218 HB3 0.20 -0.05 0.20 -0.04 1.80 2.10 3a17A1 ARG 218 HG2 0.08 -0.06 -0.30 -0.04 1.67 1.35 3a17A1 ARG 218 HG3 -0.03 0.08 -0.12 -0.04 1.67 1.56 3a17A1 ARG 218 HD2 -0.02 0.04 -0.11 -0.04 3.22 3.09 3a17A1 ARG 218 HD3 0.17 -0.09 -0.08 -0.04 3.22 3.18 3a17A1 SER 219 H 0.18 0.39 0.19 -0.55 8.46 8.67 3a17A1 SER 219 HA -0.05 0.22 1.17 -0.75 4.49 5.08 3a17A1 SER 219 HB2 0.13 -0.03 -0.02 -0.04 3.95 3.99 3a17A1 SER 219 HB3 0.16 -0.07 0.16 -0.04 3.93 4.14 3a17A1 GLY 220 H -0.71 0.72 0.38 -0.55 8.43 8.27 3a17A1 GLY 220 HA2 0.21 0.12 0.97 -0.51 4.01 4.80 3a17A1 GLY 220 HA3 -0.34 -0.01 0.28 -0.51 4.01 3.43 3a17A1 GLN 221 H 0.36 0.85 0.43 -0.55 8.47 9.57 3a17A1 GLN 221 HA 0.18 0.24 0.96 -0.75 4.36 4.98 3a17A1 GLN 221 HB2 0.31 -0.06 0.06 -0.04 2.15 2.42 3a17A1 GLN 221 HB3 -0.31 -0.02 -0.03 -0.04 2.02 1.62 3a17A1 GLN 221 HG2 0.32 -0.02 -0.13 -0.04 2.40 2.53 3a17A1 GLN 221 HG3 0.17 0.13 -0.25 -0.04 2.39 2.40 3a17A1 GLN 221 HE21 0.30 0.16 -0.12 -0.04 6.97 7.27 3a17A1 GLN 221 HE22 0.21 0.06 -0.38 -0.04 7.69 7.53 3a17A1 ASP 222 H 0.17 0.59 0.28 -0.55 8.40 8.89 3a17A1 ASP 222 HA 0.02 0.14 1.11 -0.75 4.63 5.15 3a17A1 ASP 222 HB2 0.09 0.01 0.01 -0.04 2.71 2.78 3a17A1 ASP 222 HB3 0.02 0.12 0.23 -0.04 2.70 3.02 3a17A1 TRP 223 H -0.21 0.59 0.28 -0.55 7.97 8.08 3a17A1 TRP 223 HA -0.04 0.13 0.91 -0.75 4.62 4.87 3a17A1 TRP 223 HB2 0.06 -0.03 0.16 -0.04 3.23 3.37 3a17A1 TRP 223 HB3 -0.14 -0.02 -0.06 -0.04 3.23 2.98 3a17A1 TRP 223 HD1 0.10 -0.02 0.02 -0.04 7.22 7.27 3a17A1 TRP 223 HE1 0.09 0.02 -0.04 -0.04 10.20 10.23 3a17A1 TRP 223 HE3 -0.11 -0.14 -0.33 -0.04 7.59 6.97 3a17A1 TRP 223 HZ2 0.07 0.04 -0.06 -0.04 7.44 7.45 3a17A1 TRP 223 HZ3 0.12 0.01 -0.20 -0.04 7.13 7.02 3a17A1 TRP 223 HH2 0.06 0.08 -0.16 -0.04 7.19 7.13 3a17A1 ALA 224 H -0.26 0.16 0.01 -0.55 8.40 7.76 3a17A1 ALA 224 HA -0.35 0.07 0.37 -0.75 4.34 3.67 3a17A1 ALA 224 HB3 -0.23 0.01 0.06 -0.04 1.41 1.20 3a17A1 ASP 225 H -0.06 0.10 -0.23 -0.55 8.40 7.66 3a17A1 ASP 225 HA -0.03 0.20 0.71 -0.75 4.63 4.75 3a17A1 ASP 225 HB2 -0.05 0.07 -0.00 -0.04 2.71 2.69 3a17A1 ASP 225 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.71 3a17A1 ALA 226 H 0.06 0.33 -0.40 -0.55 8.40 7.84 3a17A1 ALA 226 HA 0.06 -0.07 0.39 -0.75 4.34 3.96 3a17A1 ALA 226 HB3 0.17 -0.00 -0.03 -0.04 1.41 1.51 3a17A1 GLU 227 H 0.05 0.03 0.22 -0.55 8.60 8.35 3a17A1 GLU 227 HA 0.04 0.23 0.63 -0.75 4.29 4.44 3a17A1 GLU 227 HB2 0.03 -0.11 0.14 -0.04 2.09 2.11 3a17A1 GLU 227 HB3 0.03 -0.04 0.20 -0.04 1.99 2.13 3a17A1 GLU 227 HG2 0.02 0.07 0.12 -0.04 2.34 2.51 3a17A1 GLU 227 HG3 0.02 0.03 0.10 -0.04 2.34 2.45 3a17A1 ALA 228 H 0.04 0.21 0.16 -0.55 8.40 8.27 3a17A1 ALA 228 HA 0.06 0.12 0.35 -0.75 4.34 4.12 3a17A1 ALA 228 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 3a17A1 ASP 229 H 0.04 0.09 -0.15 -0.55 8.40 7.83 3a17A1 ASP 229 HA 0.03 0.13 0.44 -0.75 4.63 4.48 3a17A1 ASP 229 HB2 0.02 0.08 0.04 -0.04 2.71 2.81 3a17A1 ASP 229 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 3a17A1 GLU 230 H 0.05 0.09 -0.11 -0.55 8.60 8.08 3a17A1 GLU 230 HA 0.06 0.11 0.53 -0.75 4.29 4.24 3a17A1 GLU 230 HB2 0.05 0.01 0.16 -0.04 2.09 2.28 3a17A1 GLU 230 HB3 0.08 0.00 0.11 -0.04 1.99 2.14 3a17A1 GLU 230 HG2 0.10 0.02 0.05 -0.04 2.34 2.47 3a17A1 GLU 230 HG3 0.06 0.11 0.12 -0.04 2.34 2.59 3a17A1 ARG 231 H 0.10 0.81 -0.12 -0.55 8.46 8.70 3a17A1 ARG 231 HA 0.22 0.03 0.48 -0.75 4.34 4.31 3a17A1 ARG 231 HB2 0.11 0.06 -0.03 -0.04 1.90 2.00 3a17A1 ARG 231 HB3 0.12 -0.01 -0.14 -0.04 1.80 1.73 3a17A1 ARG 231 HG2 0.37 -0.05 0.02 -0.04 1.67 1.97 3a17A1 ARG 231 HG3 0.20 0.15 -0.14 -0.04 1.67 1.85 3a17A1 ARG 231 HD2 0.14 0.09 -0.06 -0.04 3.22 3.35 3a17A1 ARG 231 HD3 0.11 -0.09 -0.12 -0.04 3.22 3.09 3a17A1 SER 232 H 0.06 0.42 -0.32 -0.55 8.46 8.07 3a17A1 SER 232 HA 0.00 0.02 0.46 -0.75 4.49 4.22 3a17A1 SER 232 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3a17A1 SER 232 HB3 0.02 0.10 0.16 -0.04 3.93 4.17 3a17A1 LEU 233 H 0.04 0.65 0.06 -0.55 8.37 8.57 3a17A1 LEU 233 HA 0.02 0.04 0.49 -0.75 4.35 4.14 3a17A1 LEU 233 HB2 0.03 0.05 0.14 -0.04 1.64 1.83 3a17A1 LEU 233 HB3 0.07 0.02 0.23 -0.04 1.64 1.91 3a17A1 LEU 233 HG 0.07 -0.04 -0.31 -0.04 1.64 1.32 3a17A1 LEU 233 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 3a17A1 LEU 233 HD23 0.04 0.00 -0.04 -0.04 0.89 0.86 3a17A1 TYR 234 H 0.14 0.57 -0.18 -0.55 8.29 8.27 3a17A1 TYR 234 HA -0.01 0.02 0.54 -0.75 4.56 4.36 3a17A1 TYR 234 HB2 0.04 -0.01 0.06 -0.04 3.06 3.11 3a17A1 TYR 234 HB3 -0.07 0.10 0.14 -0.04 2.98 3.11 3a17A1 TYR 234 HD2 -0.40 0.03 -0.06 -0.04 7.15 6.68 3a17A1 TYR 234 HE2 -0.64 0.03 -0.12 -0.04 6.85 6.07 3a17A1 LEU 235 H -0.11 0.62 0.02 -0.55 8.37 8.36 3a17A1 LEU 235 HA -0.61 0.01 0.38 -0.75 4.35 3.37 3a17A1 LEU 235 HB2 -0.12 0.11 0.14 -0.04 1.64 1.73 3a17A1 LEU 235 HB3 -0.19 -0.02 0.03 -0.04 1.64 1.41 3a17A1 LEU 235 HG -0.36 0.02 0.10 -0.04 1.64 1.35 3a17A1 LEU 235 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 3a17A1 LEU 235 HD23 -0.87 -0.02 -0.04 -0.04 0.89 -0.09 3a17A1 ASP 236 H -0.10 0.60 -0.02 -0.55 8.40 8.33 3a17A1 ASP 236 HA -0.08 0.14 0.76 -0.75 4.63 4.69 3a17A1 ASP 236 HB2 -0.03 0.17 0.05 -0.04 2.71 2.86 3a17A1 ASP 236 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 3a17A1 GLU 237 H -0.09 0.22 -0.16 -0.55 8.60 8.03 3a17A1 GLU 237 HA -0.03 0.19 0.94 -0.75 4.29 4.64 3a17A1 GLU 237 HB2 -0.00 0.20 0.20 -0.04 2.09 2.44 3a17A1 GLU 237 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 3a17A1 GLU 237 HG2 -0.02 -0.05 -0.15 -0.04 2.34 2.08 3a17A1 GLU 237 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 3a17A1 ILE 238 H -0.09 0.37 0.24 -0.55 8.25 8.23 3a17A1 ILE 238 HA 0.02 0.09 0.62 -0.75 4.18 4.16 3a17A1 ILE 238 HB 0.05 0.05 0.25 -0.04 1.89 2.19 3a17A1 ILE 238 HG12 0.11 -0.01 -0.03 -0.04 1.49 1.51 3a17A1 ILE 238 HG13 0.06 0.05 -0.03 -0.04 1.21 1.25 3a17A1 ILE 238 HG23 0.20 -0.02 -0.12 -0.04 0.93 0.94 3a17A1 ILE 238 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.91 3a17A1 LEU 239 H -0.46 0.80 0.16 -0.55 8.37 8.32 3a17A1 LEU 239 HA -0.15 -0.07 0.25 -0.75 4.35 3.62 3a17A1 LEU 239 HB2 -1.03 -0.01 0.06 -0.04 1.64 0.61 3a17A1 LEU 239 HB3 -0.41 0.27 0.14 -0.04 1.64 1.61 3a17A1 LEU 239 HG -0.08 -0.00 -0.21 -0.04 1.64 1.30 3a17A1 LEU 239 HD13 0.20 -0.05 -0.04 -0.04 0.93 0.99 3a17A1 LEU 239 HD23 -0.31 0.02 -0.03 -0.04 0.89 0.53 3a17A1 PRO 240 HA -0.01 0.02 0.32 -0.51 4.44 4.25 3a17A1 PRO 240 HB2 -0.02 0.06 -0.07 -0.04 2.28 2.21 3a17A1 PRO 240 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 3a17A1 PRO 240 HG2 -0.05 0.29 -0.14 -0.04 2.03 2.09 3a17A1 PRO 240 HG3 -0.06 0.04 -0.00 -0.04 2.03 1.97 3a17A1 PRO 240 HD2 -0.10 0.07 -0.93 -0.04 3.68 2.68 3a17A1 PRO 240 HD3 -0.17 0.29 -0.24 -0.04 3.65 3.49 3a17A1 THR 241 H -0.00 0.38 -0.35 -0.55 8.28 7.76 3a17A1 THR 241 HA 0.04 0.03 0.52 -0.75 4.39 4.23 3a17A1 THR 241 HB 0.04 0.11 0.07 -0.04 4.32 4.50 3a17A1 THR 241 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 3a17A1 LEU 242 H 0.03 0.49 -0.04 -0.55 8.37 8.30 3a17A1 LEU 242 HA 0.09 -0.02 0.45 -0.75 4.35 4.12 3a17A1 LEU 242 HB2 0.12 0.00 0.00 -0.04 1.64 1.72 3a17A1 LEU 242 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 3a17A1 LEU 242 HG -0.28 -0.01 -0.33 -0.04 1.64 0.98 3a17A1 LEU 242 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 3a17A1 LEU 242 HD23 0.35 -0.00 -0.12 -0.04 0.89 1.08 3a17A1 GLN 243 H 0.03 1.00 -0.07 -0.55 8.47 8.88 3a17A1 GLN 243 HA 0.02 -0.01 0.37 -0.75 4.36 3.99 3a17A1 GLN 243 HB2 0.11 0.02 0.00 -0.04 2.15 2.24 3a17A1 GLN 243 HB3 0.06 0.20 0.11 -0.04 2.02 2.34 3a17A1 GLN 243 HG2 0.08 0.01 -0.05 -0.04 2.40 2.40 3a17A1 GLN 243 HG3 0.09 -0.03 -0.24 -0.04 2.39 2.17 3a17A1 GLN 243 HE21 0.33 0.03 -0.01 -0.04 6.97 7.28 3a17A1 GLN 243 HE22 0.15 -0.07 -0.01 -0.04 7.69 7.73 3a17A1 SER 244 H 0.06 0.49 -0.20 -0.55 8.46 8.26 3a17A1 SER 244 HA 0.09 0.02 0.40 -0.75 4.49 4.25 3a17A1 SER 244 HB2 0.06 0.18 0.19 -0.04 3.95 4.34 3a17A1 SER 244 HB3 0.09 0.10 0.14 -0.04 3.93 4.23 3a17A1 GLY 245 H 0.13 0.50 -0.28 -0.55 8.43 8.23 3a17A1 GLY 245 HA2 0.32 -0.03 0.43 -0.51 4.01 4.23 3a17A1 GLY 245 HA3 0.34 0.03 0.27 -0.51 4.01 4.14 3a17A1 MET 246 H -0.03 0.69 -0.10 -0.55 8.47 8.49 3a17A1 MET 246 HA -0.11 -0.03 0.37 -0.75 4.52 4.00 3a17A1 MET 246 HB2 -0.25 0.12 0.12 -0.04 2.15 2.11 3a17A1 MET 246 HB3 -0.15 -0.07 -0.05 -0.04 2.03 1.71 3a17A1 MET 246 HG2 -0.54 0.21 -0.02 -0.04 2.63 2.24 3a17A1 MET 246 HG3 -1.95 -0.04 -0.07 -0.04 2.56 0.46 3a17A1 MET 246 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.88 3a17A1 ASP 247 H 0.06 0.66 -0.17 -0.55 8.40 8.40 3a17A1 ASP 247 HA 0.04 0.00 0.38 -0.75 4.63 4.30 3a17A1 ASP 247 HB2 0.10 0.12 0.14 -0.04 2.71 3.03 3a17A1 ASP 247 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 3a17A1 PHE 248 H 0.22 0.50 -0.21 -0.55 8.34 8.30 3a17A1 PHE 248 HA 0.02 0.02 0.36 -0.75 4.62 4.26 3a17A1 PHE 248 HB2 0.11 0.03 0.12 -0.04 3.15 3.37 3a17A1 PHE 248 HB3 0.03 0.13 0.21 -0.04 3.06 3.39 3a17A1 PHE 248 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 3a17A1 PHE 248 HE2 0.21 -0.00 -0.06 -0.04 7.38 7.49 3a17A1 PHE 248 HZ 0.23 0.03 -0.06 -0.04 7.32 7.47 3a17A1 LEU 249 H -0.00 0.56 -0.09 -0.55 8.37 8.30 3a17A1 LEU 249 HA -0.50 0.02 0.23 -0.75 4.35 3.35 3a17A1 LEU 249 HB2 -0.28 0.09 0.04 -0.04 1.64 1.45 3a17A1 LEU 249 HB3 -0.47 -0.06 -0.07 -0.04 1.64 1.00 3a17A1 LEU 249 HG -0.51 0.15 0.02 -0.04 1.64 1.26 3a17A1 LEU 249 HD13 -0.90 -0.02 -0.09 -0.04 0.93 -0.12 3a17A1 LEU 249 HD23 -1.14 -0.02 -0.08 -0.04 0.89 -0.39 3a17A1 ARG 250 H -0.13 0.53 -0.30 -0.55 8.46 8.01 3a17A1 ARG 250 HA -0.15 -0.04 0.53 -0.75 4.34 3.92 3a17A1 ARG 250 HB2 -0.04 0.04 0.10 -0.04 1.90 1.96 3a17A1 ARG 250 HB3 -0.03 0.11 0.16 -0.04 1.80 2.00 3a17A1 ARG 250 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.54 3a17A1 ARG 250 HG3 -0.02 0.07 0.17 -0.04 1.67 1.86 3a17A1 ARG 250 HD2 0.05 -0.19 0.06 -0.04 3.22 3.10 3a17A1 ARG 250 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 3a17A1 ASP 251 H -0.15 0.53 -0.14 -0.55 8.40 8.09 3a17A1 ASP 251 HA -0.10 0.10 0.69 -0.75 4.63 4.57 3a17A1 ASP 251 HB2 -0.06 0.07 0.08 -0.04 2.71 2.75 3a17A1 ASP 251 HB3 -0.05 -0.06 0.14 -0.04 2.70 2.69 3a17A1 ASN 252 H -0.36 0.35 -0.18 -0.55 8.53 7.79 3a17A1 ASN 252 HA -0.23 0.13 0.80 -0.75 4.76 4.70 3a17A1 ASN 252 HB2 -1.25 0.06 0.01 -0.04 2.88 1.67 3a17A1 ASN 252 HB3 -0.45 -0.11 0.14 -0.04 2.79 2.33 3a17A1 ASN 252 HD21 -0.04 -0.05 -0.09 -0.04 7.03 6.81 3a17A1 ASN 252 HD22 -0.46 0.43 0.15 -0.04 7.74 7.82 3a17A1 GLY 253 H -0.26 0.23 -0.18 -0.55 8.43 7.68 3a17A1 GLY 253 HA2 -0.41 -0.04 0.41 -0.51 4.01 3.46 3a17A1 GLY 253 HA3 -0.27 0.24 0.37 -0.51 4.01 3.84 3a17A1 PRO 254 HA -0.08 0.02 0.32 -0.51 4.44 4.19 3a17A1 PRO 254 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.18 3a17A1 PRO 254 HB3 -0.04 0.04 0.03 -0.04 2.02 2.02 3a17A1 PRO 254 HG2 -0.07 0.07 0.00 -0.04 2.03 1.99 3a17A1 PRO 254 HG3 -0.06 0.07 -0.00 -0.04 2.03 1.99 3a17A1 PRO 254 HD2 -0.13 0.08 -0.09 -0.04 3.68 3.50 3a17A1 PRO 254 HD3 -0.14 0.17 0.09 -0.04 3.65 3.73 3a17A1 ALA 255 H -0.12 0.22 -0.46 -0.55 8.40 7.49 3a17A1 ALA 255 HA -0.01 0.04 0.27 -0.75 4.34 3.88 3a17A1 ALA 255 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3a17A1 VAL 256 H -0.08 0.38 -0.17 -0.55 8.24 7.82 3a17A1 VAL 256 HA 0.14 0.22 0.97 -0.75 4.13 4.71 3a17A1 VAL 256 HB 0.41 -0.06 0.07 -0.04 2.12 2.50 3a17A1 VAL 256 HG13 0.42 -0.00 -0.16 -0.04 0.97 1.19 3a17A1 VAL 256 HG23 -0.11 0.03 -0.09 -0.04 0.95 0.74 3a17A1 GLY 257 H -0.09 0.35 0.02 -0.55 8.43 8.17 3a17A1 GLY 257 HA2 -0.09 0.07 0.25 -0.51 4.01 3.73 3a17A1 GLY 257 HA3 0.08 0.05 0.70 -0.51 4.01 4.34 3a17A1 CYS 258 H -0.43 0.52 0.07 -0.55 8.50 8.11 3a17A1 CYS 258 HA -1.21 0.13 0.89 -0.75 4.58 3.64 3a17A1 CYS 258 HB2 -2.11 -0.04 -0.10 -0.04 2.97 0.68 3a17A1 CYS 258 HB3 -0.78 0.04 0.15 -0.04 2.97 2.34 3a17A1 TYR 259 H -0.44 0.38 0.23 -0.55 8.29 7.91 3a17A1 TYR 259 HA -0.20 0.04 0.21 -0.75 4.56 3.85 3a17A1 TYR 259 HB2 -0.14 -0.02 -0.09 -0.04 3.06 2.77 3a17A1 TYR 259 HB3 -0.20 -0.01 -0.13 -0.04 2.98 2.60 3a17A1 TYR 259 HD2 -0.07 0.00 -0.19 -0.04 7.15 6.85 3a17A1 TYR 259 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 3a17A1 SER 260 H -0.22 0.28 -0.09 -0.55 8.46 7.88 3a17A1 SER 260 HA -0.15 0.17 0.66 -0.75 4.49 4.41 3a17A1 SER 260 HB2 -0.18 0.21 -0.14 -0.04 3.95 3.80 3a17A1 SER 260 HB3 -0.12 -0.12 -0.11 -0.04 3.93 3.54 3a17A1 ASN 261 H -0.15 0.28 0.15 -0.55 8.53 8.26 3a17A1 ASN 261 HA -0.12 0.22 1.07 -0.75 4.76 5.18 3a17A1 ASN 261 HB2 -0.31 0.03 -0.23 -0.04 2.88 2.34 3a17A1 ASN 261 HB3 -0.16 0.01 -0.14 -0.04 2.79 2.46 3a17A1 ASN 261 HD21 -0.10 -0.06 -0.14 -0.04 7.03 6.69 3a17A1 ASN 261 HD22 -0.08 0.08 -0.17 -0.04 7.74 7.53 3a17A1 ARG 262 H -0.02 0.44 0.17 -0.55 8.46 8.50 3a17A1 ARG 262 HA -0.10 0.16 0.93 -0.75 4.34 4.58 3a17A1 ARG 262 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.90 3a17A1 ARG 262 HB3 -0.49 0.00 -0.09 -0.04 1.80 1.19 3a17A1 ARG 262 HG2 -0.07 0.04 -0.13 -0.04 1.67 1.46 3a17A1 ARG 262 HG3 -0.04 -0.03 -0.42 -0.04 1.67 1.14 3a17A1 ARG 262 HD2 0.04 0.01 -0.12 -0.04 3.22 3.10 3a17A1 ARG 262 HD3 -0.09 0.00 -0.15 -0.04 3.22 2.95 3a17A1 PHE 263 H 0.05 0.26 0.08 -0.55 8.34 8.17 3a17A1 PHE 263 HA 0.00 0.19 0.95 -0.75 4.62 5.00 3a17A1 PHE 263 HB2 0.02 -0.03 -0.05 -0.04 3.15 3.05 3a17A1 PHE 263 HB3 0.03 0.02 0.17 -0.04 3.06 3.23 3a17A1 PHE 263 HD2 0.07 0.05 -0.07 -0.04 7.28 7.29 3a17A1 PHE 263 HE2 0.11 -0.03 -0.14 -0.04 7.38 7.29 3a17A1 PHE 263 HZ 0.13 -0.03 -0.13 -0.04 7.32 7.25 3a17A1 VAL 264 H -0.02 0.70 0.29 -0.55 8.24 8.66 3a17A1 VAL 264 HA -0.02 0.27 0.87 -0.75 4.13 4.50 3a17A1 VAL 264 HB -0.00 0.00 -0.11 -0.04 2.12 1.97 3a17A1 VAL 264 HG13 -0.22 -0.02 -0.33 -0.04 0.97 0.36 3a17A1 VAL 264 HG23 -0.49 0.02 -0.16 -0.04 0.95 0.27 3a17A1 ARG 265 H 0.12 0.64 0.43 -0.55 8.46 9.09 3a17A1 ARG 265 HA 0.08 0.15 1.19 -0.75 4.34 5.02 3a17A1 ARG 265 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 3a17A1 ARG 265 HB3 0.21 -0.03 0.21 -0.04 1.80 2.15 3a17A1 ARG 265 HG2 0.24 0.16 0.16 -0.04 1.67 2.20 3a17A1 ARG 265 HG3 0.23 0.04 0.21 -0.04 1.67 2.12 3a17A1 ARG 265 HD2 -0.08 -0.06 0.03 -0.04 3.22 3.06 3a17A1 ARG 265 HD3 -0.52 -0.07 0.05 -0.04 3.22 2.63 3a17A1 ASN 266 H 0.14 0.61 0.33 -0.55 8.53 9.05 3a17A1 ASN 266 HA 0.15 0.17 0.71 -0.75 4.76 5.04 3a17A1 ASN 266 HB2 0.08 -0.06 0.16 -0.04 2.88 3.02 3a17A1 ASN 266 HB3 0.10 0.04 0.07 -0.04 2.79 2.95 3a17A1 ASN 266 HD21 0.35 -0.08 -0.13 -0.04 7.03 7.13 3a17A1 ASN 266 HD22 0.17 0.16 0.08 -0.04 7.74 8.12 3a17A1 ILE 267 H 0.12 0.69 0.39 -0.55 8.25 8.89 3a17A1 ILE 267 HA 0.04 0.24 0.89 -0.75 4.18 4.60 3a17A1 ILE 267 HB -0.05 -0.06 -0.05 -0.04 1.89 1.68 3a17A1 ILE 267 HG12 0.13 -0.06 -0.32 -0.04 1.49 1.19 3a17A1 ILE 267 HG13 0.07 -0.00 -0.25 -0.04 1.21 0.98 3a17A1 ILE 267 HG23 -0.17 0.01 -0.43 -0.04 0.93 0.30 3a17A1 ILE 267 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.73 3a17A1 ASP 268 H -0.02 0.42 0.17 -0.55 8.40 8.42 3a17A1 ASP 268 HA 0.01 0.22 0.80 -0.75 4.63 4.90 3a17A1 ASP 268 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 3a17A1 ASP 268 HB3 -0.01 0.10 0.06 -0.04 2.70 2.81 3a17A1 ILE 269 H 0.00 0.18 0.13 -0.55 8.25 8.01 3a17A1 ILE 269 HA 0.01 0.15 0.32 -0.75 4.18 3.90 3a17A1 ILE 269 HB 0.01 0.02 0.12 -0.04 1.89 2.00 3a17A1 ILE 269 HG12 -0.01 0.02 0.00 -0.04 1.49 1.47 3a17A1 ILE 269 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 3a17A1 ILE 269 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 3a17A1 ILE 269 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 3a17A1 ASP 270 H -0.02 -0.03 -0.36 -0.55 8.40 7.44 3a17A1 ASP 270 HA -0.03 0.22 0.56 -0.75 4.63 4.63 3a17A1 ASP 270 HB2 -0.03 -0.06 -0.04 -0.04 2.71 2.53 3a17A1 ASP 270 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 3a17A1 GLY 271 H -0.04 0.44 -0.37 -0.55 8.43 7.91 3a17A1 GLY 271 HA2 -0.10 0.08 0.19 -0.51 4.01 3.67 3a17A1 GLY 271 HA3 -0.11 0.11 0.40 -0.51 4.01 3.91 3a17A1 ASN 272 H -0.09 -0.08 -0.23 -0.55 8.53 7.58 3a17A1 ASN 272 HA -0.21 0.15 0.74 -0.75 4.76 4.69 3a17A1 ASN 272 HB2 -0.04 -0.12 0.03 -0.04 2.88 2.70 3a17A1 ASN 272 HB3 -0.02 0.12 -0.00 -0.04 2.79 2.85 3a17A1 ASN 272 HD21 -0.03 0.05 -0.06 -0.04 7.03 6.95 3a17A1 ASN 272 HD22 -0.03 -0.09 -0.04 -0.04 7.74 7.53 3a17A1 PHE 273 H -0.08 0.10 0.16 -0.55 8.34 7.96 3a17A1 PHE 273 HA 0.02 0.22 0.60 -0.75 4.62 4.71 3a17A1 PHE 273 HB2 0.04 -0.08 0.12 -0.04 3.15 3.20 3a17A1 PHE 273 HB3 0.07 0.12 0.05 -0.04 3.06 3.25 3a17A1 PHE 273 HD2 0.05 0.05 0.01 -0.04 7.28 7.35 3a17A1 PHE 273 HE2 0.08 -0.01 -0.00 -0.04 7.38 7.40 3a17A1 PHE 273 HZ -0.18 -0.03 -0.03 -0.04 7.32 7.04 3a17A1 LEU 274 H 0.16 0.86 0.36 -0.55 8.37 9.20 3a17A1 LEU 274 HA -0.02 0.15 0.81 -0.75 4.35 4.53 3a17A1 LEU 274 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.55 3a17A1 LEU 274 HB3 -0.08 -0.09 0.06 -0.04 1.64 1.49 3a17A1 LEU 274 HG 0.02 0.04 -0.33 -0.04 1.64 1.32 3a17A1 LEU 274 HD13 0.00 -0.00 -0.23 -0.04 0.93 0.66 3a17A1 LEU 274 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 3a17A1 ASP 275 H -0.29 0.15 0.08 -0.55 8.40 7.80 3a17A1 ASP 275 HA -0.96 0.24 0.62 -0.75 4.63 3.78 3a17A1 ASP 275 HB2 -0.63 -0.04 0.16 -0.04 2.71 2.16 3a17A1 ASP 275 HB3 -2.11 -0.08 0.03 -0.04 2.70 0.50 3a17A1 LEU 276 H -0.31 0.36 -0.42 -0.55 8.37 7.45 3a17A1 LEU 276 HA -0.21 0.20 0.83 -0.75 4.35 4.42 3a17A1 LEU 276 HB2 0.06 -0.05 0.05 -0.04 1.64 1.65 3a17A1 LEU 276 HB3 0.15 0.10 0.15 -0.04 1.64 2.00 3a17A1 LEU 276 HG -0.15 -0.04 0.07 -0.04 1.64 1.47 3a17A1 LEU 276 HD13 -0.12 -0.04 -0.17 -0.04 0.93 0.55 3a17A1 LEU 276 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 3a17A1 SER 277 H 0.44 0.85 0.50 -0.55 8.46 9.70 3a17A1 SER 277 HA 0.17 0.07 0.82 -0.75 4.49 4.80 3a17A1 SER 277 HB2 -0.03 0.23 0.24 -0.04 3.95 4.35 3a17A1 SER 277 HB3 0.38 -0.02 0.01 -0.04 3.93 4.26 3a17A1 TYR 278 H -0.02 0.54 0.32 -0.55 8.29 8.58 3a17A1 TYR 278 HA 0.30 0.12 0.40 -0.75 4.56 4.62 3a17A1 TYR 278 HB2 0.19 0.04 -0.13 -0.04 3.06 3.12 3a17A1 TYR 278 HB3 0.23 -0.01 0.09 -0.04 2.98 3.25 3a17A1 TYR 278 HD2 0.26 0.08 -0.48 -0.04 7.15 6.98 3a17A1 TYR 278 HE2 0.31 0.01 -0.23 -0.04 6.85 6.89 3a17A1 ASN 279 H 0.37 0.67 0.36 -0.55 8.53 9.39 3a17A1 ASN 279 HA 0.28 0.35 1.11 -0.75 4.76 5.75 3a17A1 ASN 279 HB2 0.13 -0.01 0.11 -0.04 2.88 3.07 3a17A1 ASN 279 HB3 0.19 -0.06 0.23 -0.04 2.79 3.12 3a17A1 ASN 279 HD21 0.02 -0.10 -0.22 -0.04 7.03 6.69 3a17A1 ASN 279 HD22 0.08 0.49 0.11 -0.04 7.74 8.38 3a17A1 ILE 280 H 0.13 0.57 0.27 -0.55 8.25 8.66 3a17A1 ILE 280 HA 0.16 0.28 0.91 -0.75 4.18 4.78 3a17A1 ILE 280 HB 0.06 -0.07 0.12 -0.04 1.89 1.97 3a17A1 ILE 280 HG12 0.59 0.03 -0.15 -0.04 1.49 1.92 3a17A1 ILE 280 HG13 0.27 -0.04 -0.34 -0.04 1.21 1.06 3a17A1 ILE 280 HG23 -0.18 0.00 -0.16 -0.04 0.93 0.55 3a17A1 ILE 280 HD13 0.29 -0.01 -0.17 -0.04 0.88 0.95 3a17A1 GLY 281 H 0.07 0.62 0.20 -0.55 8.43 8.77 3a17A1 GLY 281 HA2 -0.04 0.38 1.18 -0.51 4.01 5.03 3a17A1 GLY 281 HA3 0.11 -0.04 0.33 -0.51 4.01 3.89 3a17A1 HIS 282 H 0.02 0.61 0.31 -0.55 8.41 8.81 3a17A1 HIS 282 HA 0.15 0.32 1.02 -0.75 4.63 5.36 3a17A1 HIS 282 HB2 -0.05 -0.08 0.08 -0.04 3.26 3.17 3a17A1 HIS 282 HB3 0.10 0.04 -0.03 -0.04 3.20 3.26 3a17A1 HIS 282 HD2 -0.07 0.08 -0.16 -0.04 6.97 6.76 3a17A1 HIS 282 HE1 0.08 0.04 -0.15 -0.04 7.75 7.67 3a17A1 TRP 283 H 0.29 0.71 0.36 -0.55 7.97 8.78 3a17A1 TRP 283 HA -0.23 0.20 1.15 -0.75 4.62 4.98 3a17A1 TRP 283 HB2 -0.06 -0.04 0.06 -0.04 3.23 3.15 3a17A1 TRP 283 HB3 -0.10 0.05 0.10 -0.04 3.23 3.24 3a17A1 TRP 283 HD1 -0.07 0.15 -0.37 -0.04 7.22 6.89 3a17A1 TRP 283 HE1 -0.15 -0.02 -0.14 -0.04 10.20 9.85 3a17A1 TRP 283 HE3 -0.11 0.02 -0.23 -0.04 7.59 7.23 3a17A1 TRP 283 HZ2 -0.58 -0.02 -0.10 -0.04 7.44 6.70 3a17A1 TRP 283 HZ3 -0.06 0.27 -0.34 -0.04 7.13 6.96 3a17A1 TRP 283 HH2 -0.54 -0.00 -0.12 -0.04 7.19 6.48 3a17A1 ALA 284 H -0.32 0.80 0.40 -0.55 8.40 8.72 3a17A1 ALA 284 HA -0.24 0.04 0.41 -0.75 4.34 3.79 3a17A1 ALA 284 HB3 -0.29 0.00 0.12 -0.04 1.41 1.21 3a17A1 SER 285 H 0.14 0.17 -0.11 -0.55 8.46 8.11 3a17A1 SER 285 HA 0.10 0.46 0.45 -0.75 4.49 4.75 3a17A1 SER 285 HB2 0.04 -0.01 0.26 -0.04 3.95 4.20 3a17A1 SER 285 HB3 0.07 0.23 0.02 -0.04 3.93 4.21 3a17A1 LEU 286 H -0.02 0.40 0.18 -0.55 8.37 8.39 3a17A1 LEU 286 HA -0.11 0.07 0.55 -0.75 4.35 4.10 3a17A1 LEU 286 HB2 -0.17 0.11 0.06 -0.04 1.64 1.60 3a17A1 LEU 286 HB3 -0.13 0.11 0.10 -0.04 1.64 1.68 3a17A1 LEU 286 HG -0.14 -0.10 -0.14 -0.04 1.64 1.22 3a17A1 LEU 286 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 3a17A1 LEU 286 HD23 -0.47 0.03 -0.10 -0.04 0.89 0.30 3a17A1 ASP 287 H -0.03 0.17 -0.04 -0.55 8.40 7.96 3a17A1 ASP 287 HA -0.05 0.09 0.42 -0.75 4.63 4.33 3a17A1 ASP 287 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 3a17A1 ASP 287 HB3 -0.01 0.08 0.06 -0.04 2.70 2.79 3a17A1 GLN 288 H -0.00 0.08 -0.35 -0.55 8.47 7.66 3a17A1 GLN 288 HA 0.04 0.12 0.60 -0.75 4.36 4.36 3a17A1 GLN 288 HB2 0.17 -0.04 0.13 -0.04 2.15 2.37 3a17A1 GLN 288 HB3 0.32 0.26 0.11 -0.04 2.02 2.66 3a17A1 GLN 288 HG2 0.09 0.11 0.01 -0.04 2.40 2.58 3a17A1 GLN 288 HG3 0.05 -0.10 -0.03 -0.04 2.39 2.26 3a17A1 GLN 288 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 3a17A1 GLN 288 HE22 0.06 0.08 -0.14 -0.04 7.69 7.64 3a17A1 LEU 289 H -0.29 0.29 -0.16 -0.55 8.37 7.66 3a17A1 LEU 289 HA -1.72 0.03 0.42 -0.75 4.35 2.34 3a17A1 LEU 289 HB2 -1.48 0.00 0.06 -0.04 1.64 0.19 3a17A1 LEU 289 HB3 -0.49 0.17 0.13 -0.04 1.64 1.42 3a17A1 LEU 289 HG -0.41 -0.01 -0.30 -0.04 1.64 0.88 3a17A1 LEU 289 HD13 -0.91 -0.02 -0.02 -0.04 0.93 -0.05 3a17A1 LEU 289 HD23 -0.33 -0.00 -0.10 -0.04 0.89 0.42 3a17A1 GLU 290 H -0.20 0.52 -0.19 -0.55 8.60 8.19 3a17A1 GLU 290 HA -0.08 -0.03 0.46 -0.75 4.29 3.88 3a17A1 GLU 290 HB2 -0.06 0.10 0.17 -0.04 2.09 2.26 3a17A1 GLU 290 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.85 3a17A1 GLU 290 HG2 0.00 -0.13 -0.01 -0.04 2.34 2.16 3a17A1 GLU 290 HG3 -0.07 0.17 -0.04 -0.04 2.34 2.35 3a17A1 ARG 291 H -0.08 0.55 -0.17 -0.55 8.46 8.21 3a17A1 ARG 291 HA -0.12 0.00 0.32 -0.75 4.34 3.80 3a17A1 ARG 291 HB2 0.03 0.12 0.19 -0.04 1.90 2.20 3a17A1 ARG 291 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 3a17A1 ARG 291 HG2 -0.03 0.31 0.11 -0.04 1.67 2.02 3a17A1 ARG 291 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 3a17A1 ARG 291 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3a17A1 ARG 291 HD3 -0.06 -0.00 -0.00 -0.04 3.22 3.11 3a17A1 TRP 292 H 0.05 0.57 -0.16 -0.55 7.97 7.89 3a17A1 TRP 292 HA -0.00 0.04 0.41 -0.75 4.62 4.31 3a17A1 TRP 292 HB2 0.15 0.09 0.07 -0.04 3.23 3.50 3a17A1 TRP 292 HB3 -0.25 0.04 0.11 -0.04 3.23 3.09 3a17A1 TRP 292 HD1 0.27 0.06 -0.01 -0.04 7.22 7.50 3a17A1 TRP 292 HE1 -0.68 -0.00 -0.02 -0.04 10.20 9.45 3a17A1 TRP 292 HE3 -0.18 0.07 -0.12 -0.04 7.59 7.32 3a17A1 TRP 292 HZ2 -0.11 -0.02 0.00 -0.04 7.44 7.27 3a17A1 TRP 292 HZ3 -0.05 0.01 -0.07 -0.04 7.13 6.98 3a17A1 TRP 292 HH2 0.10 -0.01 -0.08 -0.04 7.19 7.16 3a17A1 SER 293 H -0.05 0.52 -0.09 -0.55 8.46 8.29 3a17A1 SER 293 HA -0.72 -0.04 0.28 -0.75 4.49 3.25 3a17A1 SER 293 HB2 -0.45 -0.06 0.03 -0.04 3.95 3.43 3a17A1 SER 293 HB3 -0.11 0.02 0.09 -0.04 3.93 3.89 3a17A1 GLU 294 H -0.44 0.38 -0.45 -0.55 8.60 7.54 3a17A1 GLU 294 HA -2.08 0.11 0.66 -0.75 4.29 2.22 3a17A1 GLU 294 HB2 -1.60 -0.07 0.08 -0.04 2.09 0.46 3a17A1 GLU 294 HB3 -0.63 -0.05 0.01 -0.04 1.99 1.28 3a17A1 GLU 294 HG2 -0.36 0.18 -0.00 -0.04 2.34 2.11 3a17A1 GLU 294 HG3 -0.48 -0.01 -0.24 -0.04 2.34 1.56 3a17A1 SER 295 H -0.48 0.26 -0.17 -0.55 8.46 7.52 3a17A1 SER 295 HA -0.37 0.20 1.03 -0.75 4.49 4.59 3a17A1 SER 295 HB2 -0.20 -0.07 0.07 -0.04 3.95 3.71 3a17A1 SER 295 HB3 -0.24 -0.02 -0.05 -0.04 3.93 3.57 3a17A1 HIS 296 H -0.55 0.57 0.20 -0.55 8.41 8.09 3a17A1 HIS 296 HA -0.36 0.16 0.56 -0.75 4.63 4.23 3a17A1 HIS 296 HB2 -1.12 0.09 0.17 -0.04 3.26 2.36 3a17A1 HIS 296 HB3 -1.38 -0.15 0.09 -0.04 3.20 1.72 3a17A1 HIS 296 HD2 -0.30 0.06 0.01 -0.04 6.97 6.69 3a17A1 HIS 296 HE1 -0.28 0.03 -0.01 -0.04 7.75 7.44 3a17A1 PRO 297 HA -0.21 0.11 0.28 -0.51 4.44 4.11 3a17A1 PRO 297 HB2 -0.24 0.00 0.00 -0.04 2.28 2.00 3a17A1 PRO 297 HB3 -0.18 0.05 0.08 -0.04 2.02 1.92 3a17A1 PRO 297 HG2 -0.40 0.04 0.09 -0.04 2.03 1.72 3a17A1 PRO 297 HG3 -0.30 0.11 0.12 -0.04 2.03 1.91 3a17A1 PRO 297 HD2 -1.70 0.04 0.21 -0.04 3.68 2.18 3a17A1 PRO 297 HD3 -0.64 0.27 0.32 -0.04 3.65 3.55 3a17A1 THR 298 H 0.04 0.11 -0.26 -0.55 8.28 7.62 3a17A1 THR 298 HA 0.03 0.10 0.32 -0.75 4.39 4.08 3a17A1 THR 298 HB 0.19 0.12 -0.01 -0.04 4.32 4.57 3a17A1 THR 298 HG23 0.16 0.01 -0.08 -0.04 1.22 1.26 3a17A1 HIS 299 H -0.14 0.12 -0.08 -0.55 8.41 7.76 3a17A1 HIS 299 HA 0.05 -0.00 0.43 -0.75 4.63 4.36 3a17A1 HIS 299 HB2 -0.63 -0.07 0.06 -0.04 3.26 2.59 3a17A1 HIS 299 HB3 -0.60 0.21 0.07 -0.04 3.20 2.84 3a17A1 HIS 299 HD2 0.26 -0.03 -0.02 -0.04 6.97 7.13 3a17A1 HIS 299 HE1 0.52 -0.03 -0.08 -0.04 7.75 8.12 3a17A1 LEU 300 H -0.14 0.45 -0.33 -0.55 8.37 7.80 3a17A1 LEU 300 HA 0.02 0.03 0.34 -0.75 4.35 3.99 3a17A1 LEU 300 HB2 -0.14 0.01 -0.04 -0.04 1.64 1.43 3a17A1 LEU 300 HB3 -0.06 -0.04 -0.07 -0.04 1.64 1.42 3a17A1 LEU 300 HG -0.33 0.10 -0.34 -0.04 1.64 1.03 3a17A1 LEU 300 HD13 -0.27 0.03 -0.25 -0.04 0.93 0.40 3a17A1 LEU 300 HD23 -0.41 0.02 -0.06 -0.04 0.89 0.40 3a17A1 ARG 301 H -0.02 0.54 -0.20 -0.55 8.46 8.23 3a17A1 ARG 301 HA 0.04 0.03 0.53 -0.75 4.34 4.19 3a17A1 ARG 301 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 3a17A1 ARG 301 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 3a17A1 ARG 301 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.60 3a17A1 ARG 301 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 3a17A1 ARG 301 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3a17A1 ARG 301 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3a17A1 ILE 302 H 0.03 0.44 -0.05 -0.55 8.25 8.13 3a17A1 ILE 302 HA 0.09 0.03 0.50 -0.75 4.18 4.05 3a17A1 ILE 302 HB 0.12 -0.05 0.01 -0.04 1.89 1.94 3a17A1 ILE 302 HG12 0.00 0.15 0.19 -0.04 1.49 1.79 3a17A1 ILE 302 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.11 3a17A1 ILE 302 HG23 0.08 0.01 0.00 -0.04 0.93 0.98 3a17A1 ILE 302 HD13 0.19 -0.03 -0.08 -0.04 0.88 0.92 3a17A1 PHE 303 H 0.06 0.71 -0.09 -0.55 8.34 8.47 3a17A1 PHE 303 HA 0.04 -0.02 0.44 -0.75 4.62 4.32 3a17A1 PHE 303 HB2 -0.16 0.01 0.06 -0.04 3.15 3.01 3a17A1 PHE 303 HB3 0.02 0.16 0.15 -0.04 3.06 3.35 3a17A1 PHE 303 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 3a17A1 PHE 303 HE2 -0.46 -0.04 -0.11 -0.04 7.38 6.73 3a17A1 PHE 303 HZ -0.62 0.04 -0.10 -0.04 7.32 6.60 3a17A1 THR 304 H 0.23 0.48 -0.26 -0.55 8.28 8.17 3a17A1 THR 304 HA -0.05 0.00 0.39 -0.75 4.39 3.97 3a17A1 THR 304 HB 0.11 0.19 0.25 -0.04 4.32 4.83 3a17A1 THR 304 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.08 3a17A1 THR 305 H 0.09 0.58 -0.06 -0.55 8.28 8.34 3a17A1 THR 305 HA 0.05 0.01 0.46 -0.75 4.39 4.16 3a17A1 THR 305 HB 0.10 0.08 0.17 -0.04 4.32 4.63 3a17A1 THR 305 HG23 0.06 -0.03 -0.14 -0.04 1.22 1.07 3a17A1 PHE 306 H 0.21 0.69 -0.20 -0.55 8.34 8.49 3a17A1 PHE 306 HA -0.04 -0.05 0.37 -0.75 4.62 4.15 3a17A1 PHE 306 HB2 0.00 0.00 0.09 -0.04 3.15 3.20 3a17A1 PHE 306 HB3 -0.03 0.19 0.15 -0.04 3.06 3.33 3a17A1 PHE 306 HD2 -0.24 0.01 -0.17 -0.04 7.28 6.84 3a17A1 PHE 306 HE2 -0.80 0.01 -0.06 -0.04 7.38 6.48 3a17A1 PHE 306 HZ -0.24 0.07 -0.01 -0.04 7.32 7.10 3a17A1 PHE 307 H 0.35 0.53 -0.07 -0.55 8.34 8.59 3a17A1 PHE 307 HA -0.03 -0.00 0.41 -0.75 4.62 4.23 3a17A1 PHE 307 HB2 -0.09 0.10 0.20 -0.04 3.15 3.32 3a17A1 PHE 307 HB3 0.00 -0.01 -0.00 -0.04 3.06 3.00 3a17A1 PHE 307 HD2 -0.15 0.07 0.03 -0.04 7.28 7.19 3a17A1 PHE 307 HE2 -0.23 -0.03 -0.00 -0.04 7.38 7.07 3a17A1 PHE 307 HZ -0.05 0.13 0.05 -0.04 7.32 7.41 3a17A1 ARG 308 H 0.09 0.48 -0.27 -0.55 8.46 8.21 3a17A1 ARG 308 HA 0.03 0.01 0.43 -0.75 4.34 4.06 3a17A1 ARG 308 HB2 0.05 0.07 0.14 -0.04 1.90 2.11 3a17A1 ARG 308 HB3 0.01 0.09 0.11 -0.04 1.80 1.96 3a17A1 ARG 308 HG2 0.01 -0.02 0.08 -0.04 1.67 1.69 3a17A1 ARG 308 HG3 0.03 -0.03 0.04 -0.04 1.67 1.66 3a17A1 ARG 308 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 3a17A1 ARG 308 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3a17A1 VAL 309 H -0.14 0.46 -0.11 -0.55 8.24 7.90 3a17A1 VAL 309 HA -0.09 0.19 0.88 -0.75 4.13 4.35 3a17A1 VAL 309 HB -0.07 -0.11 0.08 -0.04 2.12 1.98 3a17A1 VAL 309 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 3a17A1 VAL 309 HG23 -0.10 0.05 -0.14 -0.04 0.95 0.72 3a17A1 ALA 310 H -0.43 0.52 -0.05 -0.55 8.40 7.89 3a17A1 ALA 310 HA -0.68 -0.03 0.32 -0.75 4.34 3.19 3a17A1 ALA 310 HB3 -1.03 0.03 0.06 -0.04 1.41 0.43 3a17A1 ALA 311 H -0.19 0.18 -0.11 -0.55 8.40 7.74 3a17A1 ALA 311 HA -0.06 0.09 0.41 -0.75 4.34 4.01 3a17A1 ALA 311 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3a17A1 GLY 312 H -0.10 0.24 -0.40 -0.55 8.43 7.62 3a17A1 GLY 312 HA2 -0.03 0.09 0.57 -0.51 4.01 4.13 3a17A1 GLY 312 HA3 -0.04 -0.07 0.27 -0.51 4.01 3.67 3a17A1 LEU 313 H -0.09 0.44 -0.15 -0.55 8.37 8.01 3a17A1 LEU 313 HA -0.01 -0.16 0.58 -0.75 4.35 4.00 3a17A1 LEU 313 HB2 -0.05 0.21 0.18 -0.04 1.64 1.94 3a17A1 LEU 313 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 3a17A1 LEU 313 HG -0.21 0.17 -0.02 -0.04 1.64 1.53 3a17A1 LEU 313 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 3a17A1 LEU 313 HD23 -0.02 -0.06 -0.04 -0.04 0.89 0.73 3a17A1 SER 314 H 0.01 -0.16 0.27 -0.55 8.46 8.04 3a17A1 SER 314 HA 0.01 0.35 1.05 -0.75 4.49 5.14 3a17A1 SER 314 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 3a17A1 SER 314 HB3 0.00 0.11 -0.01 -0.04 3.93 4.00 3a17A1 LYS 315 H 0.02 -0.13 0.22 -0.55 8.42 7.97 3a17A1 LYS 315 HA -0.03 0.33 0.87 -0.75 4.32 4.74 3a17A1 LYS 315 HB2 0.02 -0.14 -0.18 -0.04 1.87 1.53 3a17A1 LYS 315 HB3 -0.02 -0.02 -0.13 -0.04 1.79 1.58 3a17A1 LYS 315 HG2 0.01 -0.13 -0.06 -0.04 1.46 1.24 3a17A1 LYS 315 HG3 -0.00 0.16 -0.03 -0.04 1.46 1.55 3a17A1 LYS 315 HD2 -0.03 0.21 -0.29 -0.04 1.69 1.54 3a17A1 LYS 315 HD3 -0.01 -0.00 -0.16 -0.04 1.68 1.47 3a17A1 LYS 315 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3a17A1 LYS 315 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 3a17A1 LEU 316 H 0.04 -0.12 0.09 -0.55 8.37 7.84 3a17A1 LEU 316 HA 0.07 0.12 0.64 -0.75 4.35 4.42 3a17A1 LEU 316 HB2 0.10 -0.07 0.12 -0.04 1.64 1.74 3a17A1 LEU 316 HB3 0.07 0.00 0.13 -0.04 1.64 1.80 3a17A1 LEU 316 HG 0.10 0.05 -0.33 -0.04 1.64 1.41 3a17A1 LEU 316 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 3a17A1 LEU 316 HD23 0.14 0.00 -0.06 -0.04 0.89 0.93 3a17A1 ARG 317 H 0.03 0.62 0.38 -0.55 8.46 8.94 3a17A1 ARG 317 HA 0.08 0.20 0.87 -0.75 4.34 4.73 3a17A1 ARG 317 HB2 -0.24 -0.06 0.22 -0.04 1.90 1.77 3a17A1 ARG 317 HB3 -0.99 -0.01 -0.05 -0.04 1.80 0.71 3a17A1 ARG 317 HG2 -0.70 -0.00 -0.13 -0.04 1.67 0.80 3a17A1 ARG 317 HG3 -0.20 0.09 -0.54 -0.04 1.67 0.98 3a17A1 ARG 317 HD2 -0.29 -0.01 -0.04 -0.04 3.22 2.84 3a17A1 ARG 317 HD3 -0.22 -0.03 0.02 -0.04 3.22 2.95 3a17A1 LEU 318 H 0.47 0.29 0.17 -0.55 8.37 8.76 3a17A1 LEU 318 HA 0.32 0.32 1.03 -0.75 4.35 5.27 3a17A1 LEU 318 HB2 0.29 0.01 0.07 -0.04 1.64 1.97 3a17A1 LEU 318 HB3 0.13 0.03 0.03 -0.04 1.64 1.78 3a17A1 LEU 318 HG 0.20 -0.09 -0.31 -0.04 1.64 1.40 3a17A1 LEU 318 HD13 0.34 0.01 -0.08 -0.04 0.93 1.16 3a17A1 LEU 318 HD23 0.12 0.01 0.03 -0.04 0.89 1.01 3a17A1 TYR 319 H 0.06 0.50 0.35 -0.55 8.29 8.64 3a17A1 TYR 319 HA -0.11 0.16 0.81 -0.75 4.56 4.66 3a17A1 TYR 319 HB2 -0.12 0.15 0.17 -0.04 3.06 3.21 3a17A1 TYR 319 HB3 0.36 -0.02 -0.30 -0.04 2.98 2.98 3a17A1 TYR 319 HD2 0.23 0.06 -0.32 -0.04 7.15 7.08 3a17A1 TYR 319 HE2 0.14 -0.01 -0.24 -0.04 6.85 6.70 3a17A1 HIS 320 H -0.27 0.56 0.43 -0.55 8.41 8.59 3a17A1 HIS 320 HA -0.17 0.16 0.41 -0.75 4.63 4.28 3a17A1 HIS 320 HB2 -0.01 0.08 0.17 -0.04 3.26 3.46 3a17A1 HIS 320 HB3 -0.05 -0.02 0.21 -0.04 3.20 3.30 3a17A1 HIS 320 HD2 -0.08 -0.03 -0.43 -0.04 6.97 6.39 3a17A1 HIS 320 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.60 3a17A1 GLU 321 H 0.15 0.72 0.42 -0.55 8.60 9.35 3a17A1 GLU 321 HA 0.11 0.28 0.74 -0.75 4.29 4.67 3a17A1 GLU 321 HB2 0.10 0.07 0.14 -0.04 2.09 2.36 3a17A1 GLU 321 HB3 0.15 -0.05 0.06 -0.04 1.99 2.11 3a17A1 GLU 321 HG2 0.17 -0.04 0.22 -0.04 2.34 2.65 3a17A1 GLU 321 HG3 0.15 0.07 -0.13 -0.04 2.34 2.40 3a17A1 VAL 322 H 0.01 0.68 0.38 -0.55 8.24 8.76 3a17A1 VAL 322 HA 0.06 0.40 1.21 -0.75 4.13 5.04 3a17A1 VAL 322 HB 0.08 -0.01 -0.02 -0.04 2.12 2.13 3a17A1 VAL 322 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.90 3a17A1 VAL 322 HG23 -0.37 -0.01 -0.25 -0.04 0.95 0.28 3a17A1 SER 323 H 0.12 0.32 0.37 -0.55 8.46 8.73 3a17A1 SER 323 HA 0.29 0.33 1.16 -0.75 4.49 5.51 3a17A1 SER 323 HB2 0.12 -0.08 -0.01 -0.04 3.95 3.94 3a17A1 SER 323 HB3 0.09 0.09 0.06 -0.04 3.93 4.13 3a17A1 VAL 324 H -0.03 0.69 0.43 -0.55 8.24 8.78 3a17A1 VAL 324 HA -0.55 0.48 0.79 -0.75 4.13 4.11 3a17A1 VAL 324 HB -0.12 -0.08 0.08 -0.04 2.12 1.95 3a17A1 VAL 324 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.53 3a17A1 VAL 324 HG23 -0.03 -0.00 0.02 -0.04 0.95 0.90 3a17A1 PHE 325 H -0.11 0.33 0.23 -0.55 8.34 8.23 3a17A1 PHE 325 HA 0.11 0.12 0.91 -0.75 4.62 5.00 3a17A1 PHE 325 HB2 0.09 0.13 -0.21 -0.04 3.15 3.12 3a17A1 PHE 325 HB3 0.09 0.02 -0.04 -0.04 3.06 3.08 3a17A1 PHE 325 HD2 0.14 0.01 -0.25 -0.04 7.28 7.14 3a17A1 PHE 325 HE2 0.18 0.01 -0.30 -0.04 7.38 7.23 3a17A1 PHE 325 HZ 0.15 -0.02 -0.22 -0.04 7.32 7.19 3a17A1 ASP 326 H 0.19 0.16 0.16 -0.55 8.40 8.36 3a17A1 ASP 326 HA 0.13 0.04 0.60 -0.75 4.63 4.64 3a17A1 ASP 326 HB2 0.10 0.01 0.08 -0.04 2.71 2.87 3a17A1 ASP 326 HB3 0.09 -0.05 0.09 -0.04 2.70 2.78 3a17A1 ALA 327 H 0.11 0.11 0.06 -0.55 8.40 8.14 3a17A1 ALA 327 HA 0.11 0.17 0.03 -0.75 4.34 3.90 3a17A1 ALA 327 HB3 0.10 0.02 0.03 -0.04 1.41 1.51 3a17A1 ALA 328 H 0.06 0.01 -0.21 -0.55 8.40 7.70 3a17A1 ALA 328 HA 0.01 0.16 0.34 -0.75 4.34 4.11 3a17A1 ALA 328 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 3a17A1 ASP 329 H 0.06 0.28 -0.63 -0.55 8.40 7.56 3a17A1 ASP 329 HA -0.02 0.17 0.67 -0.75 4.63 4.70 3a17A1 ASP 329 HB2 0.13 -0.03 0.10 -0.04 2.71 2.87 3a17A1 ASP 329 HB3 0.07 -0.01 0.26 -0.04 2.70 2.97 3a17A1 GLN 330 H -0.07 0.36 -0.40 -0.55 8.47 7.80 3a17A1 GLN 330 HA -0.38 0.25 1.02 -0.75 4.36 4.49 3a17A1 GLN 330 HB2 -0.10 0.01 0.05 -0.04 2.15 2.07 3a17A1 GLN 330 HB3 -0.53 -0.05 -0.05 -0.04 2.02 1.35 3a17A1 GLN 330 HG2 -0.29 -0.03 -0.18 -0.04 2.40 1.86 3a17A1 GLN 330 HG3 0.02 0.01 -0.50 -0.04 2.39 1.88 3a17A1 GLN 330 HE21 0.18 0.56 -0.11 -0.04 6.97 7.57 3a17A1 GLN 330 HE22 0.21 0.21 -0.67 -0.04 7.69 7.40 3a17A1 LEU 331 H -0.54 0.62 0.25 -0.55 8.37 8.16 3a17A1 LEU 331 HA -0.23 0.13 0.77 -0.75 4.35 4.27 3a17A1 LEU 331 HB2 -0.14 0.08 -0.09 -0.04 1.64 1.45 3a17A1 LEU 331 HB3 -0.20 0.01 0.08 -0.04 1.64 1.48 3a17A1 LEU 331 HG -0.08 -0.00 -0.06 -0.04 1.64 1.46 3a17A1 LEU 331 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 3a17A1 LEU 331 HD23 -0.15 -0.00 -0.21 -0.04 0.89 0.49 3a17A1 TYR 332 H -0.04 0.36 0.16 -0.55 8.29 8.21 3a17A1 TYR 332 HA -0.12 0.32 1.14 -0.75 4.56 5.14 3a17A1 TYR 332 HB2 0.07 0.03 0.18 -0.04 3.06 3.30 3a17A1 TYR 332 HB3 0.04 -0.06 0.01 -0.04 2.98 2.93 3a17A1 TYR 332 HD2 -0.03 0.06 -0.11 -0.04 7.15 7.03 3a17A1 TYR 332 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.64 3a17A1 GLU 333 H -0.10 0.64 0.32 -0.55 8.60 8.91 3a17A1 GLU 333 HA 0.10 0.29 1.17 -0.75 4.29 5.10 3a17A1 GLU 333 HB2 0.25 -0.06 0.10 -0.04 2.09 2.34 3a17A1 GLU 333 HB3 0.36 0.05 -0.04 -0.04 1.99 2.31 3a17A1 GLU 333 HG2 0.09 0.01 -0.17 -0.04 2.34 2.22 3a17A1 GLU 333 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.21 3a17A1 TYR 334 H 0.26 0.73 0.38 -0.55 8.29 9.11 3a17A1 TYR 334 HA 0.31 0.21 1.08 -0.75 4.56 5.41 3a17A1 TYR 334 HB2 0.05 0.02 0.09 -0.04 3.06 3.17 3a17A1 TYR 334 HB3 0.05 -0.04 -0.04 -0.04 2.98 2.92 3a17A1 TYR 334 HD2 0.01 0.07 -0.19 -0.04 7.15 7.00 3a17A1 TYR 334 HE2 -0.27 -0.01 -0.25 -0.04 6.85 6.27 3a17A1 ILE 335 H 0.27 1.05 0.38 -0.55 8.25 9.41 3a17A1 ILE 335 HA 0.06 0.23 0.79 -0.75 4.18 4.50 3a17A1 ILE 335 HB 0.04 -0.07 0.19 -0.04 1.89 2.01 3a17A1 ILE 335 HG12 -0.15 -0.02 -0.19 -0.04 1.49 1.09 3a17A1 ILE 335 HG13 -0.06 -0.04 -0.23 -0.04 1.21 0.85 3a17A1 ILE 335 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.60 3a17A1 ILE 335 HD13 -1.28 0.01 -0.07 -0.04 0.88 -0.51 3a17A1 ASN 336 H 0.05 0.54 0.14 -0.55 8.53 8.71 3a17A1 ASN 336 HA 0.03 -0.08 0.39 -0.75 4.76 4.34 3a17A1 ASN 336 HB2 0.05 0.26 -0.06 -0.04 2.88 3.09 3a17A1 ASN 336 HB3 0.04 -0.02 0.15 -0.04 2.79 2.92 3a17A1 ASN 336 HD21 -0.01 0.04 0.14 -0.04 7.03 7.17 3a17A1 ASN 336 HD22 0.03 0.15 0.04 -0.04 7.74 7.91 3a17A1 CYS 337 H 0.06 0.08 -0.34 -0.55 8.50 7.76 3a17A1 CYS 337 HA -0.04 0.10 0.74 -0.75 4.58 4.62 3a17A1 CYS 337 HB2 -0.03 0.02 -0.11 -0.04 2.97 2.80 3a17A1 CYS 337 HB3 -0.19 -0.05 -0.02 -0.04 2.97 2.66 3a17A1 HIS 338 H -0.41 0.04 0.08 -0.55 8.41 7.58 3a17A1 HIS 338 HA -0.17 0.22 0.48 -0.75 4.63 4.42 3a17A1 HIS 338 HB2 -0.25 0.07 0.07 -0.04 3.26 3.11 3a17A1 HIS 338 HB3 -0.63 0.05 0.07 -0.04 3.20 2.64 3a17A1 HIS 338 HD2 -1.43 0.05 -0.02 -0.04 6.97 5.52 3a17A1 HIS 338 HE1 -0.15 0.09 -0.24 -0.04 7.75 7.41 3a17A1 PRO 339 HA -0.15 0.09 0.20 -0.51 4.44 4.07 3a17A1 PRO 339 HB2 -0.03 0.01 -0.06 -0.04 2.28 2.15 3a17A1 PRO 339 HB3 -0.06 0.01 -0.05 -0.04 2.02 1.88 3a17A1 PRO 339 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 3a17A1 PRO 339 HG3 -0.04 0.31 0.02 -0.04 2.03 2.29 3a17A1 PRO 339 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 3a17A1 PRO 339 HD3 -0.01 0.18 0.22 -0.04 3.65 3.99 3a17A1 GLY 340 H 0.24 0.01 -0.59 -0.55 8.43 7.54 3a17A1 GLY 340 HA2 -0.09 0.18 0.56 -0.51 4.01 4.15 3a17A1 GLY 340 HA3 0.06 -0.03 0.23 -0.51 4.01 3.77 3a17A1 THR 341 H -0.48 0.58 -0.28 -0.55 8.28 7.54 3a17A1 THR 341 HA -0.42 -0.01 0.33 -0.75 4.39 3.53 3a17A1 THR 341 HB -0.57 0.04 -0.02 -0.04 4.32 3.74 3a17A1 THR 341 HG23 -0.38 -0.02 -0.21 -0.04 1.22 0.57 3a17A1 GLY 342 H -0.26 0.16 0.18 -0.55 8.43 7.96 3a17A1 GLY 342 HA2 -0.25 0.05 0.29 -0.51 4.01 3.59 3a17A1 GLY 342 HA3 -0.28 -0.03 0.22 -0.51 4.01 3.42 3a17A1 MET 343 H -0.19 0.13 0.06 -0.55 8.47 7.94 3a17A1 MET 343 HA -0.38 0.11 0.35 -0.75 4.52 3.84 3a17A1 MET 343 HB2 -0.28 -0.02 0.01 -0.04 2.15 1.82 3a17A1 MET 343 HB3 -0.26 0.04 -0.07 -0.04 2.03 1.71 3a17A1 MET 343 HG2 -1.60 0.01 -0.12 -0.04 2.63 0.88 3a17A1 MET 343 HG3 -0.60 0.01 -0.10 -0.04 2.56 1.84 3a17A1 MET 343 HE3 -0.99 -0.00 -0.15 -0.04 2.10 0.92 3a17A1 LEU 344 H -0.61 0.53 -0.44 -0.55 8.37 7.30 3a17A1 LEU 344 HA -0.29 0.04 0.49 -0.75 4.35 3.83 3a17A1 LEU 344 HB2 -0.48 0.06 -0.19 -0.04 1.64 0.98 3a17A1 LEU 344 HB3 -0.30 0.06 -0.09 -0.04 1.64 1.27 3a17A1 LEU 344 HG -1.45 -0.03 -0.11 -0.04 1.64 0.00 3a17A1 LEU 344 HD13 -0.39 -0.03 -0.19 -0.04 0.93 0.28 3a17A1 LEU 344 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 3a17A1 ARG 345 H -0.27 0.25 -0.42 -0.55 8.46 7.47 3a17A1 ARG 345 HA -0.14 0.13 0.25 -0.75 4.34 3.83 3a17A1 ARG 345 HB2 -0.16 0.04 0.03 -0.04 1.90 1.77 3a17A1 ARG 345 HB3 -0.14 0.11 0.09 -0.04 1.80 1.82 3a17A1 ARG 345 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.46 3a17A1 ARG 345 HG3 -0.08 -0.09 0.05 -0.04 1.67 1.50 3a17A1 ARG 345 HD2 -0.08 -0.06 0.03 -0.04 3.22 3.07 3a17A1 ARG 345 HD3 -0.10 0.04 0.09 -0.04 3.22 3.21 3a17A1 ASP 346 H -0.19 0.10 -0.29 -0.55 8.40 7.46 3a17A1 ASP 346 HA -0.08 0.23 0.80 -0.75 4.63 4.82 3a17A1 ASP 346 HB2 -0.16 -0.04 -0.03 -0.04 2.71 2.44 3a17A1 ASP 346 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 3a17A1 ALA 347 H -0.18 0.23 -0.47 -0.55 8.40 7.44 3a17A1 ALA 347 HA -0.14 0.11 0.32 -0.75 4.34 3.87 3a17A1 ALA 347 HB3 -0.12 0.03 -0.10 -0.04 1.41 1.19 3a17A1 VAL 348 H -0.05 0.60 0.39 -0.55 8.24 8.64 3a17A1 VAL 348 HA -0.03 0.02 0.60 -0.75 4.13 3.96 3a17A1 VAL 348 HB -0.01 0.01 0.12 -0.04 2.12 2.20 3a17A1 VAL 348 HG13 -0.01 0.02 0.11 -0.04 0.97 1.05 3a17A1 VAL 348 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 3a17A1 THR 349 H -0.03 0.10 0.23 -0.55 8.28 8.04 3a17A1 THR 349 HA -0.02 0.03 0.53 -0.75 4.39 4.17 3a17A1 THR 349 HB -0.02 0.01 0.18 -0.04 4.32 4.45 3a17A1 THR 349 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 3a17A1 ILE 350 H -0.00 0.14 0.08 -0.55 8.25 7.92 3a17A1 ILE 350 HA 0.00 0.16 0.26 -0.75 4.18 3.85 3a17A1 ILE 350 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 3a17A1 ILE 350 HG12 0.01 0.26 -0.09 -0.04 1.49 1.62 3a17A1 ILE 350 HG13 0.00 -0.08 0.03 -0.04 1.21 1.13 3a17A1 ILE 350 HG23 0.01 0.00 0.03 -0.04 0.93 0.92 3a17A1 ILE 350 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64