============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. TYR 3 0.840 55.351 8.362 -3.867 -99.200 -91.000 HIS 11 0.900 54.578 17.454 -2.730 -99.200 -91.000 TYR 12 0.840 45.557 20.680 -7.551 -99.200 -91.000 HIS 13 0.900 45.587 24.743 -6.326 -99.200 -91.000 PHE 27 1.000 48.764 37.316 2.968 -99.200 -91.000 PHE 35 1.000 44.890 41.598 3.880 -99.200 -91.000 TRP 43 1.040 26.660 41.714 13.368 -99.200 -91.000 TRP6 43 1.020 25.155 43.522 13.443 -99.200 -91.000 TYR 46 0.840 38.207 48.444 16.686 -99.200 -91.000 PHE 49 1.000 38.850 40.094 16.282 -99.200 -91.000 PHE 57 1.000 16.556 35.894 8.699 -99.200 -91.000 PHE 59 1.000 14.145 37.943 4.090 -99.200 -91.000 TYR 62 0.840 13.762 48.044 2.508 -99.200 -91.000 PHE 64 1.000 9.680 51.728 -7.991 -99.200 -91.000 PHE 78 1.000 16.242 39.944 -0.891 -99.200 -91.000 TRP 93 1.040 27.678 33.574 5.528 -99.200 -91.000 TRP6 93 1.020 30.029 33.744 5.323 -99.200 -91.000 PHE 101 1.000 22.727 34.479 10.646 -99.200 -91.000 PHE 114 1.000 19.050 39.185 3.707 -99.200 -91.000 TYR 117 0.840 20.617 48.941 -5.662 -99.200 -91.000 HIS 124 0.900 17.419 59.744 -14.450 -99.200 -91.000 TYR 125 0.840 13.941 51.320 -13.951 -99.200 -91.000 TYR 127 0.840 18.733 49.323 -17.027 -99.200 -91.000 TYR 132 0.840 24.266 49.513 -1.819 -99.200 -91.000 PHE 134 1.000 25.936 50.789 3.867 -99.200 -91.000 TRP 140 1.040 26.540 58.280 6.120 -99.200 -91.000 TRP6 140 1.020 28.486 59.216 5.168 -99.200 -91.000 TRP 150 1.040 20.377 48.564 1.114 -99.200 -91.000 TRP6 150 1.020 18.048 48.868 0.894 -99.200 -91.000 TYR 151 0.840 21.308 41.544 -1.677 -99.200 -91.000 HIS 160 0.900 13.796 35.135 -11.787 -99.200 -91.000 TYR 166 0.840 28.060 36.992 -9.770 -99.200 -91.000 PHE 171 1.000 20.180 36.934 -2.763 -99.200 -91.000 HIS 173 0.900 31.039 39.420 -1.970 -99.200 -91.000 HIS 177 0.900 31.544 42.869 2.102 -99.200 -91.000 HIS 183 0.900 35.137 43.695 -1.645 -99.200 -91.000 TYR 187 0.840 39.355 43.294 -4.469 -99.200 -91.000 TYR 196 0.840 44.974 37.444 -9.181 -99.200 -91.000 TYR 201 0.840 45.018 36.694 0.474 -99.200 -91.000 PHE 208 1.000 43.157 29.299 -2.746 -99.200 -91.000 TYR 213 0.840 34.705 42.876 -6.142 -99.200 -91.000 TRP 214 1.040 40.268 39.953 -7.931 -99.200 -91.000 TRP6 214 1.020 39.282 41.603 -9.314 -99.200 -91.000 HIS 226 0.900 28.063 25.040 -12.729 -99.200 -91.000 TYR 227 0.840 30.094 32.624 -10.980 -99.200 -91.000 HIS 241 0.900 40.226 36.256 14.092 -99.200 -91.000 TYR 243 0.840 30.651 36.894 14.535 -99.200 -91.000 TYR 256 0.840 30.208 16.400 3.906 -99.200 -91.000 PHE 258 1.000 26.853 11.830 -7.664 -99.200 -91.000 PHE 266 1.000 25.983 24.654 1.153 -99.200 -91.000 PHE 278 1.000 31.615 19.633 -0.965 -99.200 -91.000 TRP 281 1.040 32.313 23.212 10.521 -99.200 -91.000 TRP6 281 1.020 34.484 23.202 11.462 -99.200 -91.000 PHE 289 1.000 34.957 15.231 0.880 -99.200 -91.000 PHE 291 1.000 33.100 14.028 -4.025 -99.200 -91.000 TYR 294 0.840 30.192 14.598 -9.900 -99.200 -91.000 PHE 307 1.000 41.775 24.338 -2.605 -99.200 -91.000 PHE 356 1.000 49.813 7.530 0.205 -99.200 -91.000 TRP 365 1.040 36.740 -1.854 -0.545 -99.200 -91.000 TRP6 365 1.020 35.670 -3.958 -0.631 -99.200 -91.000 PHE 373 1.000 44.577 -1.724 -4.852 -99.200 -91.000 PHE 375 1.000 50.218 -0.480 0.258 -99.200 -91.000 TRP 388 1.040 42.618 -6.584 6.045 -99.200 -91.000 TRP6 388 1.020 42.396 -8.771 5.188 -99.200 -91.000 PHE 392 1.000 46.504 -7.372 -6.695 -99.200 -91.000 PHE 403 1.000 58.712 7.166 -0.448 -99.200 -91.000 PHE 404 1.000 58.086 1.126 1.267 -99.200 -91.000 PHE 413 1.000 65.496 -1.167 0.539 -99.200 -91.000 HIS 415 0.900 66.260 -8.209 -1.273 -99.200 -91.000 PHE 416 1.000 58.248 -9.257 -4.097 -99.200 -91.000 HIS 419 0.900 65.952 -17.957 3.274 -99.200 -91.000 PHE 420 1.000 60.526 -11.672 5.484 -99.200 -91.000 TYR 431 0.840 45.875 -17.829 -2.090 -99.200 -91.000 HIS 447 0.900 63.678 -2.760 12.404 -99.200 -91.000 PHE 452 1.000 54.366 -2.258 3.471 -99.200 -91.000 PHE 466 1.000 54.335 -7.245 -5.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smpA1 THR 4 HA 0.07 0.05 0.15 -0.75 4.39 3.90 1smpA1 THR 4 HB 0.13 -0.16 0.08 -0.04 4.32 4.33 1smpA1 THR 4 HG23 0.08 0.04 0.01 -0.04 1.22 1.32 1smpA1 GLY 5 H 0.09 0.12 0.07 -0.55 8.43 8.16 1smpA1 GLY 5 HA2 -0.00 0.20 0.51 -0.51 4.01 4.20 1smpA1 GLY 5 HA3 0.04 0.05 0.26 -0.51 4.01 3.85 1smpA1 TYR 6 H 0.18 0.02 -0.20 -0.55 8.29 7.74 1smpA1 TYR 6 HA -0.05 0.10 0.32 -0.75 4.56 4.18 1smpA1 TYR 6 HB2 0.06 -0.06 0.01 -0.04 3.06 3.02 1smpA1 TYR 6 HB3 0.05 0.03 -0.06 -0.04 2.98 2.96 1smpA1 TYR 6 HD2 0.01 0.01 -0.19 -0.04 7.15 6.93 1smpA1 TYR 6 HE2 -0.10 0.04 -0.11 -0.04 6.85 6.63 1smpA1 ASP 7 H 0.06 0.17 -0.37 -0.55 8.40 7.72 1smpA1 ASP 7 HA -0.06 0.05 0.35 -0.75 4.63 4.22 1smpA1 ASP 7 HB2 -0.00 0.23 0.07 -0.04 2.71 2.97 1smpA1 ASP 7 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1smpA1 ALA 8 H -0.08 0.30 -0.30 -0.55 8.40 7.77 1smpA1 ALA 8 HA -0.10 0.04 0.29 -0.75 4.34 3.82 1smpA1 ALA 8 HB3 -0.08 0.06 0.06 -0.04 1.41 1.40 1smpA1 VAL 9 H -0.25 0.34 -0.26 -0.55 8.24 7.52 1smpA1 VAL 9 HA -0.25 0.02 0.30 -0.75 4.13 3.46 1smpA1 VAL 9 HB -0.66 0.09 0.07 -0.04 2.12 1.58 1smpA1 VAL 9 HG13 -0.95 -0.01 -0.17 -0.04 0.97 -0.21 1smpA1 VAL 9 HG23 -0.17 0.03 -0.09 -0.04 0.95 0.67 1smpA1 ASP 10 H -0.51 0.52 -0.24 -0.55 8.40 7.63 1smpA1 ASP 10 HA -0.28 -0.00 0.33 -0.75 4.63 3.92 1smpA1 ASP 10 HB2 -0.50 -0.02 0.04 -0.04 2.71 2.20 1smpA1 ASP 10 HB3 -0.15 0.12 0.12 -0.04 2.70 2.75 1smpA1 ASP 11 H -0.13 0.61 -0.11 -0.55 8.40 8.22 1smpA1 ASP 11 HA 0.01 0.02 0.38 -0.75 4.63 4.28 1smpA1 ASP 11 HB2 -0.11 0.13 0.15 -0.04 2.71 2.84 1smpA1 ASP 11 HB3 -0.10 -0.03 -0.06 -0.04 2.70 2.47 1smpA1 LEU 12 H -0.15 0.49 -0.16 -0.55 8.37 8.01 1smpA1 LEU 12 HA -0.15 -0.00 0.34 -0.75 4.35 3.78 1smpA1 LEU 12 HB2 -0.14 -0.02 0.07 -0.04 1.64 1.50 1smpA1 LEU 12 HB3 -0.13 0.10 0.06 -0.04 1.64 1.63 1smpA1 LEU 12 HG -0.02 0.02 -0.17 -0.04 1.64 1.43 1smpA1 LEU 12 HD13 -0.07 0.00 0.05 -0.04 0.93 0.87 1smpA1 LEU 12 HD23 -0.03 -0.04 -0.25 -0.04 0.89 0.54 1smpA1 LEU 13 H -0.19 0.41 -0.32 -0.55 8.37 7.72 1smpA1 LEU 13 HA -0.10 0.05 0.54 -0.75 4.35 4.08 1smpA1 LEU 13 HB2 -0.43 0.09 0.06 -0.04 1.64 1.31 1smpA1 LEU 13 HB3 -0.37 -0.06 0.06 -0.04 1.64 1.23 1smpA1 LEU 13 HG -0.25 0.10 -0.02 -0.04 1.64 1.43 1smpA1 LEU 13 HD13 -0.33 -0.04 -0.11 -0.04 0.93 0.41 1smpA1 LEU 13 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.75 1smpA1 HIS 14 H -0.04 0.45 -0.40 -0.55 8.41 7.87 1smpA1 HIS 14 HA 0.06 0.15 0.80 -0.75 4.63 4.88 1smpA1 HIS 14 HB2 0.01 0.08 0.08 -0.04 3.26 3.39 1smpA1 HIS 14 HB3 0.03 -0.10 0.16 -0.04 3.20 3.24 1smpA1 HIS 14 HD2 0.04 -0.01 0.00 -0.04 6.97 6.96 1smpA1 HIS 14 HE1 0.02 -0.08 -0.06 -0.04 7.75 7.58 1smpA1 TYR 15 H 0.17 0.28 -0.31 -0.55 8.29 7.88 1smpA1 TYR 15 HA -0.08 -0.02 0.51 -0.75 4.56 4.21 1smpA1 TYR 15 HB2 -0.01 0.05 0.14 -0.04 3.06 3.20 1smpA1 TYR 15 HB3 0.07 0.06 0.16 -0.04 2.98 3.23 1smpA1 TYR 15 HD2 -0.03 0.09 0.01 -0.04 7.15 7.18 1smpA1 TYR 15 HE2 -0.02 -0.06 -0.12 -0.04 6.85 6.61 1smpA1 HIS 16 H -0.26 0.11 0.17 -0.55 8.41 7.88 1smpA1 HIS 16 HA -0.02 0.02 0.36 -0.75 4.63 4.24 1smpA1 HIS 16 HB2 -0.08 0.12 -0.16 -0.04 3.26 3.10 1smpA1 HIS 16 HB3 0.02 -0.04 0.12 -0.04 3.20 3.25 1smpA1 HIS 16 HD2 -0.08 0.01 0.03 -0.04 6.97 6.89 1smpA1 HIS 16 HE1 -0.63 -0.04 -0.18 -0.04 7.75 6.86 1smpA1 GLU 17 H 0.10 0.10 -0.09 -0.55 8.60 8.16 1smpA1 GLU 17 HA 0.15 0.11 0.49 -0.75 4.29 4.28 1smpA1 GLU 17 HB2 0.09 -0.05 0.01 -0.04 2.09 2.10 1smpA1 GLU 17 HB3 0.10 -0.00 0.02 -0.04 1.99 2.08 1smpA1 GLU 17 HG2 0.16 0.07 -0.19 -0.04 2.34 2.33 1smpA1 GLU 17 HG3 0.14 0.16 -0.03 -0.04 2.34 2.56 1smpA1 ARG 18 H 0.11 0.21 0.17 -0.55 8.46 8.39 1smpA1 ARG 18 HA 0.08 0.14 0.62 -0.75 4.34 4.43 1smpA1 ARG 18 HB2 0.06 0.00 0.01 -0.04 1.90 1.93 1smpA1 ARG 18 HB3 0.10 0.13 -0.25 -0.04 1.80 1.74 1smpA1 ARG 18 HG2 0.15 0.07 0.02 -0.04 1.67 1.87 1smpA1 ARG 18 HG3 0.10 -0.21 -0.09 -0.04 1.67 1.42 1smpA1 ARG 18 HD2 0.29 0.13 -0.06 -0.04 3.22 3.54 1smpA1 ARG 18 HD3 0.25 -0.03 0.02 -0.04 3.22 3.42 1smpA1 GLY 19 H 0.07 0.04 -0.26 -0.55 8.43 7.73 1smpA1 GLY 19 HA2 0.06 0.23 0.11 -0.51 4.01 3.90 1smpA1 GLY 19 HA3 0.03 -0.02 0.36 -0.51 4.01 3.88 1smpA1 ASN 20 H 0.01 0.07 0.16 -0.55 8.53 8.22 1smpA1 ASN 20 HA 0.01 0.01 0.38 -0.75 4.76 4.41 1smpA1 ASN 20 HB2 0.04 0.16 -0.26 -0.04 2.88 2.78 1smpA1 ASN 20 HB3 0.02 0.03 0.17 -0.04 2.79 2.98 1smpA1 ASN 20 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 1smpA1 ASN 20 HD22 0.04 0.08 -0.06 -0.04 7.74 7.76 1smpA1 GLY 21 H 0.02 0.04 -0.06 -0.55 8.43 7.89 1smpA1 GLY 21 HA2 0.02 -0.00 0.30 -0.51 4.01 3.81 1smpA1 GLY 21 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1smpA1 ILE 22 H 0.04 0.26 -0.64 -0.55 8.25 7.35 1smpA1 ILE 22 HA 0.02 0.07 0.46 -0.75 4.18 3.98 1smpA1 ILE 22 HB 0.04 -0.12 -0.05 -0.04 1.89 1.72 1smpA1 ILE 22 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1smpA1 ILE 22 HG13 0.04 0.21 -0.08 -0.04 1.21 1.33 1smpA1 ILE 22 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 1smpA1 ILE 22 HD13 0.06 -0.04 -0.31 -0.04 0.88 0.54 1smpA1 GLN 23 H 0.02 0.25 0.16 -0.55 8.47 8.35 1smpA1 GLN 23 HA 0.01 0.23 0.79 -0.75 4.36 4.63 1smpA1 GLN 23 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1smpA1 GLN 23 HB3 -0.00 -0.07 -0.13 -0.04 2.02 1.78 1smpA1 GLN 23 HG2 0.01 0.10 -0.35 -0.04 2.40 2.12 1smpA1 GLN 23 HG3 0.00 0.00 -0.09 -0.04 2.39 2.26 1smpA1 GLN 23 HE21 -0.01 0.01 -0.17 -0.04 6.97 6.76 1smpA1 GLN 23 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 1smpA1 ILE 24 H -0.00 0.79 0.18 -0.55 8.25 8.67 1smpA1 ILE 24 HA 0.02 0.17 0.91 -0.75 4.18 4.53 1smpA1 ILE 24 HB 0.02 -0.06 -0.02 -0.04 1.89 1.79 1smpA1 ILE 24 HG12 0.04 0.10 -0.15 -0.04 1.49 1.44 1smpA1 ILE 24 HG13 0.03 -0.16 -0.66 -0.04 1.21 0.38 1smpA1 ILE 24 HG23 0.05 0.03 -0.03 -0.04 0.93 0.94 1smpA1 ILE 24 HD13 0.05 0.01 -0.08 -0.04 0.88 0.81 1smpA1 ASN 25 H 0.02 0.21 0.13 -0.55 8.53 8.34 1smpA1 ASN 25 HA 0.03 0.05 0.32 -0.75 4.76 4.41 1smpA1 ASN 25 HB2 0.09 0.12 -0.11 -0.04 2.88 2.94 1smpA1 ASN 25 HB3 0.16 -0.00 0.18 -0.04 2.79 3.08 1smpA1 ASN 25 HD21 0.07 0.35 0.04 -0.04 7.03 7.45 1smpA1 ASN 25 HD22 0.27 -0.02 -0.13 -0.04 7.74 7.82 1smpA1 GLY 26 H -0.01 0.00 -0.54 -0.55 8.43 7.34 1smpA1 GLY 26 HA2 -0.03 -0.02 0.16 -0.51 4.01 3.61 1smpA1 GLY 26 HA3 -0.04 0.10 0.42 -0.51 4.01 3.98 1smpA1 LYS 27 H -0.05 0.55 -0.29 -0.55 8.42 8.08 1smpA1 LYS 27 HA -0.09 0.22 0.86 -0.75 4.32 4.56 1smpA1 LYS 27 HB2 -0.12 -0.02 -0.09 -0.04 1.87 1.60 1smpA1 LYS 27 HB3 -0.17 -0.01 -0.20 -0.04 1.79 1.37 1smpA1 LYS 27 HG2 -0.19 0.09 -0.41 -0.04 1.46 0.91 1smpA1 LYS 27 HG3 -0.35 -0.05 -0.26 -0.04 1.46 0.76 1smpA1 LYS 27 HD2 -0.20 0.10 -0.26 -0.04 1.69 1.28 1smpA1 LYS 27 HD3 -0.14 0.04 -0.13 -0.04 1.68 1.42 1smpA1 LYS 27 HE2 -0.21 -0.06 -0.06 -0.04 2.99 2.61 1smpA1 LYS 27 HE3 -0.36 -0.08 -0.08 -0.04 2.99 2.42 1smpA1 ASP 28 H -0.08 0.26 0.17 -0.55 8.40 8.21 1smpA1 ASP 28 HA 0.01 0.17 0.50 -0.75 4.63 4.56 1smpA1 ASP 28 HB2 -0.04 0.06 0.09 -0.04 2.71 2.78 1smpA1 ASP 28 HB3 0.14 -0.00 -0.05 -0.04 2.70 2.75 1smpA1 SER 29 H 0.06 0.48 0.20 -0.55 8.46 8.66 1smpA1 SER 29 HA 0.03 -0.02 0.77 -0.75 4.49 4.53 1smpA1 SER 29 HB2 0.03 0.05 -0.13 -0.04 3.95 3.86 1smpA1 SER 29 HB3 0.05 0.14 0.05 -0.04 3.93 4.14 1smpA1 PHE 30 H 0.14 0.11 0.16 -0.55 8.34 8.20 1smpA1 PHE 30 HA -0.13 0.16 0.88 -0.75 4.62 4.78 1smpA1 PHE 30 HB2 -0.50 -0.04 0.03 -0.04 3.15 2.60 1smpA1 PHE 30 HB3 -0.39 0.01 -0.05 -0.04 3.06 2.59 1smpA1 PHE 30 HD2 -0.63 0.01 -0.39 -0.04 7.28 6.23 1smpA1 PHE 30 HE2 -0.57 0.06 -0.11 -0.04 7.38 6.72 1smpA1 PHE 30 HZ -0.38 0.07 -0.09 -0.04 7.32 6.88 1smpA1 SER 31 H -0.05 0.10 0.16 -0.55 8.46 8.13 1smpA1 SER 31 HA 0.06 0.25 0.53 -0.75 4.49 4.57 1smpA1 SER 31 HB2 0.02 0.06 0.12 -0.04 3.95 4.12 1smpA1 SER 31 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1smpA1 ASN 32 H 0.08 0.26 0.13 -0.55 8.53 8.46 1smpA1 ASN 32 HA 0.12 0.08 0.30 -0.75 4.76 4.51 1smpA1 ASN 32 HB2 0.14 0.11 0.14 -0.04 2.88 3.23 1smpA1 ASN 32 HB3 0.08 -0.02 0.15 -0.04 2.79 2.96 1smpA1 ASN 32 HD21 0.13 0.16 -0.15 -0.04 7.03 7.13 1smpA1 ASN 32 HD22 0.17 -0.06 -0.07 -0.04 7.74 7.74 1smpA1 GLU 33 H 0.01 0.07 -0.18 -0.55 8.60 7.95 1smpA1 GLU 33 HA -0.03 0.16 0.33 -0.75 4.29 4.00 1smpA1 GLU 33 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 1smpA1 GLU 33 HB3 -0.06 -0.04 0.01 -0.04 1.99 1.87 1smpA1 GLU 33 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.13 1smpA1 GLU 33 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 1smpA1 GLN 34 H -0.11 -0.01 -0.21 -0.55 8.47 7.59 1smpA1 GLN 34 HA -0.23 0.15 0.46 -0.75 4.36 3.99 1smpA1 GLN 34 HB2 -0.34 -0.12 0.15 -0.04 2.15 1.80 1smpA1 GLN 34 HB3 -0.90 0.09 -0.01 -0.04 2.02 1.16 1smpA1 GLN 34 HG2 -0.35 0.12 0.05 -0.04 2.40 2.18 1smpA1 GLN 34 HG3 -0.21 -0.07 0.07 -0.04 2.39 2.15 1smpA1 GLN 34 HE21 -0.41 0.05 0.05 -0.04 6.97 6.62 1smpA1 GLN 34 HE22 -0.68 0.08 0.02 -0.04 7.69 7.08 1smpA1 ALA 35 H -0.07 0.63 -0.15 -0.55 8.40 8.26 1smpA1 ALA 35 HA -0.15 0.03 0.38 -0.75 4.34 3.85 1smpA1 ALA 35 HB3 0.07 0.01 -0.03 -0.04 1.41 1.42 1smpA1 GLY 36 H 0.01 0.39 -0.30 -0.55 8.43 7.98 1smpA1 GLY 36 HA2 0.08 0.05 0.34 -0.51 4.01 3.97 1smpA1 GLY 36 HA3 0.01 0.06 0.12 -0.51 4.01 3.69 1smpA1 LEU 37 H -0.10 0.37 -0.19 -0.55 8.37 7.92 1smpA1 LEU 37 HA -0.23 0.12 0.47 -0.75 4.35 3.95 1smpA1 LEU 37 HB2 -0.14 0.03 0.15 -0.04 1.64 1.64 1smpA1 LEU 37 HB3 -0.16 -0.00 -0.01 -0.04 1.64 1.42 1smpA1 LEU 37 HG -0.33 0.03 0.03 -0.04 1.64 1.33 1smpA1 LEU 37 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.63 1smpA1 LEU 37 HD23 -0.75 0.01 -0.01 -0.04 0.89 0.09 1smpA1 PHE 38 H 0.13 0.46 -0.20 -0.55 8.34 8.18 1smpA1 PHE 38 HA 0.01 0.05 0.34 -0.75 4.62 4.27 1smpA1 PHE 38 HB2 0.06 0.02 0.08 -0.04 3.15 3.27 1smpA1 PHE 38 HB3 0.11 0.02 0.06 -0.04 3.06 3.22 1smpA1 PHE 38 HD2 0.24 0.01 -0.02 -0.04 7.28 7.48 1smpA1 PHE 38 HE2 0.14 0.06 0.04 -0.04 7.38 7.58 1smpA1 PHE 38 HZ 0.10 -0.04 -0.00 -0.04 7.32 7.34 1smpA1 ILE 39 H 0.15 0.47 -0.22 -0.55 8.25 8.11 1smpA1 ILE 39 HA 0.05 0.08 0.34 -0.75 4.18 3.89 1smpA1 ILE 39 HB 0.11 0.14 0.09 -0.04 1.89 2.19 1smpA1 ILE 39 HG12 0.22 -0.05 -0.10 -0.04 1.49 1.53 1smpA1 ILE 39 HG13 0.33 0.05 0.01 -0.04 1.21 1.55 1smpA1 ILE 39 HG23 0.08 0.04 -0.05 -0.04 0.93 0.96 1smpA1 ILE 39 HD13 0.24 -0.04 -0.18 -0.04 0.88 0.86 1smpA1 THR 40 H -0.03 0.32 -0.63 -0.55 8.28 7.40 1smpA1 THR 40 HA -0.04 0.20 0.85 -0.75 4.39 4.64 1smpA1 THR 40 HB -0.07 -0.05 0.15 -0.04 4.32 4.31 1smpA1 THR 40 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 1smpA1 ARG 41 H -0.17 0.39 -0.42 -0.55 8.46 7.71 1smpA1 ARG 41 HA -0.07 0.08 0.33 -0.75 4.34 3.92 1smpA1 ARG 41 HB2 -0.16 -0.07 0.08 -0.04 1.90 1.71 1smpA1 ARG 41 HB3 -0.33 0.02 0.15 -0.04 1.80 1.60 1smpA1 ARG 41 HG2 -0.36 0.18 0.05 -0.04 1.67 1.50 1smpA1 ARG 41 HG3 -0.21 -0.07 -0.11 -0.04 1.67 1.24 1smpA1 ARG 41 HD2 -0.36 -0.08 -0.03 -0.04 3.22 2.71 1smpA1 ARG 41 HD3 -1.50 0.02 0.03 -0.04 3.22 1.73 1smpA1 GLU 42 H -0.06 0.14 -0.34 -0.55 8.60 7.79 1smpA1 GLU 42 HA 0.00 0.06 0.45 -0.75 4.29 4.05 1smpA1 GLU 42 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 1smpA1 GLU 42 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 1smpA1 GLU 42 HG2 -0.05 0.00 0.00 -0.04 2.34 2.26 1smpA1 GLU 42 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 1smpA1 ASN 43 H 0.04 0.48 -0.28 -0.55 8.53 8.22 1smpA1 ASN 43 HA 0.26 0.10 0.27 -0.75 4.76 4.64 1smpA1 ASN 43 HB2 -0.12 0.17 -0.11 -0.04 2.88 2.78 1smpA1 ASN 43 HB3 -0.38 -0.17 0.24 -0.04 2.79 2.43 1smpA1 ASN 43 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.94 1smpA1 ASN 43 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 1smpA1 GLN 44 H 0.03 0.09 -0.43 -0.55 8.47 7.60 1smpA1 GLN 44 HA 0.02 0.04 0.77 -0.75 4.36 4.44 1smpA1 GLN 44 HB2 -0.03 -0.05 0.04 -0.04 2.15 2.07 1smpA1 GLN 44 HB3 -0.10 0.10 -0.13 -0.04 2.02 1.85 1smpA1 GLN 44 HG2 0.11 0.18 -0.10 -0.04 2.40 2.54 1smpA1 GLN 44 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.24 1smpA1 GLN 44 HE21 -0.07 -0.07 0.02 -0.04 6.97 6.80 1smpA1 GLN 44 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1smpA1 THR 45 H -0.07 0.32 0.17 -0.55 8.28 8.14 1smpA1 THR 45 HA -0.02 0.36 1.01 -0.75 4.39 4.99 1smpA1 THR 45 HB -0.07 0.01 0.17 -0.04 4.32 4.40 1smpA1 THR 45 HG23 -0.04 0.05 -0.19 -0.04 1.22 1.00 1smpA1 TRP 46 H 0.48 0.30 0.16 -0.55 7.97 8.36 1smpA1 TRP 46 HA 0.06 0.02 0.45 -0.75 4.62 4.40 1smpA1 TRP 46 HB2 0.05 0.05 0.09 -0.04 3.23 3.38 1smpA1 TRP 46 HB3 0.01 -0.01 0.09 -0.04 3.23 3.28 1smpA1 TRP 46 HD1 0.04 0.08 0.12 -0.04 7.22 7.42 1smpA1 TRP 46 HE1 -0.00 0.52 0.25 -0.04 10.20 10.93 1smpA1 TRP 46 HE3 0.02 0.00 0.10 -0.04 7.59 7.67 1smpA1 TRP 46 HZ2 -0.00 0.07 -0.08 -0.04 7.44 7.39 1smpA1 TRP 46 HZ3 0.01 -0.03 0.03 -0.04 7.13 7.10 1smpA1 TRP 46 HH2 0.01 0.27 -0.09 -0.04 7.19 7.34 1smpA1 ASN 47 H 0.22 0.10 -0.41 -0.55 8.53 7.89 1smpA1 ASN 47 HA 0.13 0.16 0.86 -0.75 4.76 5.15 1smpA1 ASN 47 HB2 0.08 0.15 0.03 -0.04 2.88 3.10 1smpA1 ASN 47 HB3 0.05 -0.05 0.11 -0.04 2.79 2.86 1smpA1 ASN 47 HD21 0.10 0.07 0.01 -0.04 7.03 7.17 1smpA1 ASN 47 HD22 0.10 -0.04 0.05 -0.04 7.74 7.82 1smpA1 GLY 48 H 0.01 0.42 -0.21 -0.55 8.43 8.10 1smpA1 GLY 48 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.75 1smpA1 GLY 48 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 1smpA1 TYR 49 H 0.08 0.10 0.16 -0.55 8.29 8.07 1smpA1 TYR 49 HA -0.13 0.15 0.69 -0.75 4.56 4.52 1smpA1 TYR 49 HB2 -0.08 -0.02 0.16 -0.04 3.06 3.08 1smpA1 TYR 49 HB3 -0.09 -0.04 0.18 -0.04 2.98 2.99 1smpA1 TYR 49 HD2 -0.07 -0.01 -0.04 -0.04 7.15 6.99 1smpA1 TYR 49 HE2 -0.03 0.05 -0.01 -0.04 6.85 6.82 1smpA1 LYS 50 H -0.57 0.83 0.41 -0.55 8.42 8.54 1smpA1 LYS 50 HA -1.26 0.03 0.34 -0.75 4.32 2.67 1smpA1 LYS 50 HB2 -0.46 0.14 -0.17 -0.04 1.87 1.34 1smpA1 LYS 50 HB3 -0.46 -0.06 0.23 -0.04 1.79 1.46 1smpA1 LYS 50 HG2 -0.42 0.01 0.07 -0.04 1.46 1.08 1smpA1 LYS 50 HG3 -1.41 0.01 -0.04 -0.04 1.46 -0.03 1smpA1 LYS 50 HD2 -0.25 -0.01 -0.05 -0.04 1.69 1.34 1smpA1 LYS 50 HD3 -0.18 -0.03 0.02 -0.04 1.68 1.45 1smpA1 LYS 50 HE2 -0.10 0.01 0.00 -0.04 2.99 2.86 1smpA1 LYS 50 HE3 -0.25 0.03 -0.02 -0.04 2.99 2.71 1smpA1 VAL 51 H -0.47 0.33 -0.54 -0.55 8.24 7.01 1smpA1 VAL 51 HA -0.31 0.11 0.79 -0.75 4.13 3.96 1smpA1 VAL 51 HB -0.13 -0.06 -0.24 -0.04 2.12 1.65 1smpA1 VAL 51 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.76 1smpA1 VAL 51 HG23 -0.11 0.04 -0.19 -0.04 0.95 0.65 1smpA1 PHE 52 H -0.24 0.19 0.06 -0.55 8.34 7.79 1smpA1 PHE 52 HA -0.27 0.30 1.07 -0.75 4.62 4.97 1smpA1 PHE 52 HB2 -0.19 -0.07 0.02 -0.04 3.15 2.87 1smpA1 PHE 52 HB3 -0.53 0.23 0.06 -0.04 3.06 2.78 1smpA1 PHE 52 HD2 -0.22 0.05 -0.09 -0.04 7.28 6.98 1smpA1 PHE 52 HE2 -0.13 -0.02 -0.10 -0.04 7.38 7.09 1smpA1 PHE 52 HZ -0.14 -0.02 0.02 -0.04 7.32 7.14 1smpA1 GLY 53 H -0.09 0.44 0.09 -0.55 8.43 8.32 1smpA1 GLY 53 HA2 -0.01 -0.05 0.04 -0.51 4.01 3.48 1smpA1 GLY 53 HA3 0.02 -0.02 0.40 -0.51 4.01 3.90 1smpA1 GLN 54 H 0.04 0.19 -0.23 -0.55 8.47 7.92 1smpA1 GLN 54 HA 0.05 0.11 0.74 -0.75 4.36 4.51 1smpA1 GLN 54 HB2 0.09 0.00 -0.00 -0.04 2.15 2.20 1smpA1 GLN 54 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 1smpA1 GLN 54 HG2 0.01 0.04 -0.31 -0.04 2.40 2.10 1smpA1 GLN 54 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.24 1smpA1 GLN 54 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.85 1smpA1 GLN 54 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1smpA1 PRO 55 HA 0.07 0.33 0.72 -0.51 4.44 5.06 1smpA1 PRO 55 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 1smpA1 PRO 55 HB3 0.03 -0.01 0.17 -0.04 2.02 2.17 1smpA1 PRO 55 HG2 0.02 -0.03 0.03 -0.04 2.03 2.01 1smpA1 PRO 55 HG3 0.03 -0.03 0.07 -0.04 2.03 2.05 1smpA1 PRO 55 HD2 0.04 0.01 0.26 -0.04 3.68 3.95 1smpA1 PRO 55 HD3 0.05 0.17 0.17 -0.04 3.65 4.00 1smpA1 VAL 56 H -0.11 0.69 0.44 -0.55 8.24 8.71 1smpA1 VAL 56 HA -0.05 0.10 0.70 -0.75 4.13 4.12 1smpA1 VAL 56 HB -0.08 0.13 -0.33 -0.04 2.12 1.80 1smpA1 VAL 56 HG13 -0.63 -0.02 -0.12 -0.04 0.97 0.16 1smpA1 VAL 56 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.82 1smpA1 LYS 57 H -0.12 0.27 0.14 -0.55 8.42 8.16 1smpA1 LYS 57 HA -0.22 0.15 1.07 -0.75 4.32 4.56 1smpA1 LYS 57 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.79 1smpA1 LYS 57 HB3 -0.09 -0.00 0.11 -0.04 1.79 1.77 1smpA1 LYS 57 HG2 -0.06 -0.05 -0.14 -0.04 1.46 1.16 1smpA1 LYS 57 HG3 -0.06 0.00 0.11 -0.04 1.46 1.47 1smpA1 LYS 57 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1smpA1 LYS 57 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 1smpA1 LYS 57 HE2 -0.03 0.02 -0.12 -0.04 2.99 2.83 1smpA1 LYS 57 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1smpA1 LEU 58 H -0.29 0.65 0.33 -0.55 8.37 8.50 1smpA1 LEU 58 HA -0.25 0.15 1.02 -0.75 4.35 4.52 1smpA1 LEU 58 HB2 -0.09 -0.03 0.00 -0.04 1.64 1.48 1smpA1 LEU 58 HB3 -0.37 0.01 0.14 -0.04 1.64 1.38 1smpA1 LEU 58 HG -0.51 -0.08 -0.30 -0.04 1.64 0.71 1smpA1 LEU 58 HD13 -0.50 0.01 -0.08 -0.04 0.93 0.33 1smpA1 LEU 58 HD23 -0.98 0.03 -0.01 -0.04 0.89 -0.11 1smpA1 THR 59 H -0.15 0.09 0.32 -0.55 8.28 8.00 1smpA1 THR 59 HA 0.06 0.38 1.11 -0.75 4.39 5.20 1smpA1 THR 59 HB -0.08 0.05 0.17 -0.04 4.32 4.42 1smpA1 THR 59 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 1smpA1 PHE 60 H -0.16 0.46 0.38 -0.55 8.34 8.47 1smpA1 PHE 60 HA -0.14 0.38 0.84 -0.75 4.62 4.95 1smpA1 PHE 60 HB2 -0.06 0.08 0.07 -0.04 3.15 3.20 1smpA1 PHE 60 HB3 -0.08 0.00 -0.23 -0.04 3.06 2.72 1smpA1 PHE 60 HD2 -0.24 0.01 -0.29 -0.04 7.28 6.72 1smpA1 PHE 60 HE2 0.19 0.01 -0.22 -0.04 7.38 7.32 1smpA1 PHE 60 HZ 0.08 0.01 -0.07 -0.04 7.32 7.30 1smpA1 SER 61 H -0.11 0.55 0.40 -0.55 8.46 8.76 1smpA1 SER 61 HA -0.35 0.11 0.50 -0.75 4.49 3.98 1smpA1 SER 61 HB2 -0.11 -0.09 -0.06 -0.04 3.95 3.65 1smpA1 SER 61 HB3 -0.17 0.09 -0.17 -0.04 3.93 3.64 1smpA1 PHE 62 H 0.09 0.20 0.06 -0.55 8.34 8.13 1smpA1 PHE 62 HA -0.06 0.25 1.01 -0.75 4.62 5.06 1smpA1 PHE 62 HB2 -0.02 -0.02 0.27 -0.04 3.15 3.34 1smpA1 PHE 62 HB3 -0.00 -0.07 0.22 -0.04 3.06 3.17 1smpA1 PHE 62 HD2 -0.18 -0.01 -0.00 -0.04 7.28 7.04 1smpA1 PHE 62 HE2 -0.26 0.01 -0.09 -0.04 7.38 7.00 1smpA1 PHE 62 HZ -0.11 0.05 -0.10 -0.04 7.32 7.12 1smpA1 PRO 63 HA -0.17 -0.04 0.56 -0.51 4.44 4.28 1smpA1 PRO 63 HB2 -1.32 0.02 -0.04 -0.04 2.28 0.89 1smpA1 PRO 63 HB3 -0.39 0.03 0.01 -0.04 2.02 1.63 1smpA1 PRO 63 HG2 -0.12 0.09 -0.00 -0.04 2.03 1.96 1smpA1 PRO 63 HG3 -0.15 0.01 -0.01 -0.04 2.03 1.84 1smpA1 PRO 63 HD2 -0.13 0.28 0.25 -0.04 3.68 4.04 1smpA1 PRO 63 HD3 -0.14 0.24 -0.33 -0.04 3.65 3.37 1smpA1 ASP 64 H -0.16 0.15 0.07 -0.55 8.40 7.91 1smpA1 ASP 64 HA -0.01 0.10 0.64 -0.75 4.63 4.61 1smpA1 ASP 64 HB2 -0.03 -0.00 0.15 -0.04 2.71 2.79 1smpA1 ASP 64 HB3 -0.00 0.00 0.20 -0.04 2.70 2.86 1smpA1 TYR 65 H 0.02 0.32 -0.16 -0.55 8.29 7.91 1smpA1 TYR 65 HA 0.13 0.05 0.34 -0.75 4.56 4.33 1smpA1 TYR 65 HB2 0.21 -0.08 -0.22 -0.04 3.06 2.93 1smpA1 TYR 65 HB3 0.22 0.03 -0.20 -0.04 2.98 2.99 1smpA1 TYR 65 HD2 0.19 0.07 -0.06 -0.04 7.15 7.31 1smpA1 TYR 65 HE2 0.00 0.13 -0.05 -0.04 6.85 6.90 1smpA1 LYS 66 H 0.23 0.13 0.11 -0.55 8.42 8.34 1smpA1 LYS 66 HA 0.18 0.15 0.69 -0.75 4.32 4.60 1smpA1 LYS 66 HB2 0.13 0.02 0.08 -0.04 1.87 2.05 1smpA1 LYS 66 HB3 0.12 0.10 0.09 -0.04 1.79 2.05 1smpA1 LYS 66 HG2 0.11 0.05 0.05 -0.04 1.46 1.63 1smpA1 LYS 66 HG3 0.12 -0.26 -0.24 -0.04 1.46 1.04 1smpA1 LYS 66 HD2 0.08 0.07 -0.02 -0.04 1.69 1.78 1smpA1 LYS 66 HD3 0.08 0.05 -0.09 -0.04 1.68 1.67 1smpA1 LYS 66 HE2 0.10 0.04 -0.01 -0.04 2.99 3.09 1smpA1 LYS 66 HE3 0.08 0.07 -0.03 -0.04 2.99 3.07 1smpA1 PHE 67 H 0.31 0.18 0.13 -0.55 8.34 8.40 1smpA1 PHE 67 HA 0.11 0.25 0.28 -0.75 4.62 4.51 1smpA1 PHE 67 HB2 0.08 0.06 0.16 -0.04 3.15 3.41 1smpA1 PHE 67 HB3 0.06 -0.04 0.09 -0.04 3.06 3.12 1smpA1 PHE 67 HD2 0.07 0.10 -0.12 -0.04 7.28 7.29 1smpA1 PHE 67 HE2 0.06 0.02 -0.05 -0.04 7.38 7.38 1smpA1 PHE 67 HZ 0.06 0.00 -0.03 -0.04 7.32 7.32 1smpA1 SER 68 H 0.19 0.05 -0.26 -0.55 8.46 7.90 1smpA1 SER 68 HA 0.01 0.12 0.75 -0.75 4.49 4.62 1smpA1 SER 68 HB2 0.10 -0.01 0.03 -0.04 3.95 4.02 1smpA1 SER 68 HB3 0.06 0.04 0.13 -0.04 3.93 4.13 1smpA1 SER 69 H 0.06 0.47 -0.22 -0.55 8.46 8.23 1smpA1 SER 69 HA 0.02 0.08 0.50 -0.75 4.49 4.34 1smpA1 SER 69 HB2 0.09 0.01 -0.03 -0.04 3.95 3.97 1smpA1 SER 69 HB3 0.06 0.04 0.07 -0.04 3.93 4.06 1smpA1 THR 70 H -0.03 0.27 0.18 -0.55 8.28 8.15 1smpA1 THR 70 HA -0.15 0.38 0.80 -0.75 4.39 4.66 1smpA1 THR 70 HB -0.06 -0.05 0.04 -0.04 4.32 4.20 1smpA1 THR 70 HG23 -0.12 0.06 -0.22 -0.04 1.22 0.91 1smpA1 ASN 71 H -0.35 0.50 0.19 -0.55 8.53 8.33 1smpA1 ASN 71 HA -0.21 0.21 0.77 -0.75 4.76 4.78 1smpA1 ASN 71 HB2 -0.76 -0.03 0.11 -0.04 2.88 2.15 1smpA1 ASN 71 HB3 -1.14 0.07 -0.01 -0.04 2.79 1.67 1smpA1 ASN 71 HD21 -0.93 0.00 -0.15 -0.04 7.03 5.91 1smpA1 ASN 71 HD22 -3.06 0.08 -0.13 -0.04 7.74 4.58 1smpA1 VAL 72 H -0.15 0.19 0.11 -0.55 8.24 7.83 1smpA1 VAL 72 HA -0.06 0.13 0.30 -0.75 4.13 3.75 1smpA1 VAL 72 HB -0.14 0.06 0.02 -0.04 2.12 2.02 1smpA1 VAL 72 HG13 -0.02 0.02 0.03 -0.04 0.97 0.96 1smpA1 VAL 72 HG23 -0.27 0.00 -0.07 -0.04 0.95 0.57 1smpA1 ALA 73 H -0.26 -0.02 -0.40 -0.55 8.40 7.18 1smpA1 ALA 73 HA -0.24 0.19 0.53 -0.75 4.34 4.07 1smpA1 ALA 73 HB3 -0.34 -0.01 -0.03 -0.04 1.41 0.99 1smpA1 GLY 74 H -0.20 0.59 -0.45 -0.55 8.43 7.83 1smpA1 GLY 74 HA2 -0.13 0.04 0.23 -0.51 4.01 3.64 1smpA1 GLY 74 HA3 -0.13 0.11 0.47 -0.51 4.01 3.94 1smpA1 ASP 75 H -0.32 -0.11 -0.19 -0.55 8.40 7.24 1smpA1 ASP 75 HA -0.19 0.32 0.84 -0.75 4.63 4.85 1smpA1 ASP 75 HB2 -0.53 -0.14 -0.07 -0.04 2.71 1.93 1smpA1 ASP 75 HB3 -0.36 0.01 -0.06 -0.04 2.70 2.26 1smpA1 THR 76 H -0.12 0.73 0.26 -0.55 8.28 8.60 1smpA1 THR 76 HA -0.17 0.27 0.85 -0.75 4.39 4.58 1smpA1 THR 76 HB -0.12 0.04 -0.24 -0.04 4.32 3.96 1smpA1 THR 76 HG23 -0.14 -0.01 -0.33 -0.04 1.22 0.70 1smpA1 GLY 77 H -0.42 0.55 0.31 -0.55 8.43 8.32 1smpA1 GLY 77 HA2 -2.11 0.09 0.40 -0.51 4.01 1.88 1smpA1 GLY 77 HA3 -0.66 -0.08 0.62 -0.51 4.01 3.39 1smpA1 LEU 78 H -0.24 0.24 0.03 -0.55 8.37 7.85 1smpA1 LEU 78 HA 0.13 0.25 0.35 -0.75 4.35 4.33 1smpA1 LEU 78 HB2 0.16 0.00 -0.38 -0.04 1.64 1.38 1smpA1 LEU 78 HB3 0.19 0.01 -0.03 -0.04 1.64 1.77 1smpA1 LEU 78 HG -0.10 0.05 -0.11 -0.04 1.64 1.44 1smpA1 LEU 78 HD13 -0.07 -0.02 -0.30 -0.04 0.93 0.49 1smpA1 LEU 78 HD23 -0.11 0.02 -0.30 -0.04 0.89 0.46 1smpA1 SER 79 H 0.33 0.39 0.19 -0.55 8.46 8.82 1smpA1 SER 79 HA 0.30 0.18 0.40 -0.75 4.49 4.62 1smpA1 SER 79 HB2 0.23 0.04 0.11 -0.04 3.95 4.29 1smpA1 SER 79 HB3 0.29 0.14 0.03 -0.04 3.93 4.36 1smpA1 LYS 80 H 0.22 0.13 0.19 -0.55 8.42 8.41 1smpA1 LYS 80 HA 0.26 0.26 0.75 -0.75 4.32 4.83 1smpA1 LYS 80 HB2 0.11 -0.10 0.23 -0.04 1.87 2.06 1smpA1 LYS 80 HB3 0.13 -0.06 0.09 -0.04 1.79 1.91 1smpA1 LYS 80 HG2 0.14 0.09 -0.01 -0.04 1.46 1.64 1smpA1 LYS 80 HG3 0.09 0.21 -0.16 -0.04 1.46 1.55 1smpA1 LYS 80 HD2 0.05 -0.08 -0.01 -0.04 1.69 1.61 1smpA1 LYS 80 HD3 0.06 -0.05 -0.04 -0.04 1.68 1.61 1smpA1 LYS 80 HE2 0.02 -0.07 0.02 -0.04 2.99 2.92 1smpA1 LYS 80 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 1smpA1 PHE 81 H 0.34 0.18 0.15 -0.55 8.34 8.45 1smpA1 PHE 81 HA 0.05 0.01 0.44 -0.75 4.62 4.38 1smpA1 PHE 81 HB2 0.20 0.02 0.13 -0.04 3.15 3.45 1smpA1 PHE 81 HB3 -0.19 0.05 -0.11 -0.04 3.06 2.77 1smpA1 PHE 81 HD2 -0.03 -0.01 -0.24 -0.04 7.28 6.97 1smpA1 PHE 81 HE2 -0.43 0.04 -0.17 -0.04 7.38 6.78 1smpA1 PHE 81 HZ -1.48 0.03 -0.08 -0.04 7.32 5.74 1smpA1 SER 82 H -0.06 0.10 0.18 -0.55 8.46 8.13 1smpA1 SER 82 HA -0.00 0.17 0.46 -0.75 4.49 4.37 1smpA1 SER 82 HB2 -0.03 -0.05 0.21 -0.04 3.95 4.05 1smpA1 SER 82 HB3 -0.03 0.15 0.18 -0.04 3.93 4.19 1smpA1 ALA 83 H -0.04 0.18 0.18 -0.55 8.40 8.17 1smpA1 ALA 83 HA -0.12 0.16 0.40 -0.75 4.34 4.02 1smpA1 ALA 83 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1smpA1 GLU 84 H -0.06 0.11 -0.05 -0.55 8.60 8.05 1smpA1 GLU 84 HA -0.05 0.11 0.44 -0.75 4.29 4.04 1smpA1 GLU 84 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1smpA1 GLU 84 HB3 -0.05 0.05 0.13 -0.04 1.99 2.08 1smpA1 GLU 84 HG2 -0.05 -0.01 -0.21 -0.04 2.34 2.03 1smpA1 GLU 84 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1smpA1 GLN 85 H -0.17 0.06 -0.24 -0.55 8.47 7.57 1smpA1 GLN 85 HA -0.10 0.07 0.32 -0.75 4.36 3.90 1smpA1 GLN 85 HB2 -0.54 -0.01 0.07 -0.04 2.15 1.62 1smpA1 GLN 85 HB3 -1.65 0.04 -0.02 -0.04 2.02 0.35 1smpA1 GLN 85 HG2 -0.27 0.20 0.06 -0.04 2.40 2.35 1smpA1 GLN 85 HG3 -0.26 -0.04 0.10 -0.04 2.39 2.14 1smpA1 GLN 85 HE21 -0.10 -0.08 -0.10 -0.04 6.97 6.65 1smpA1 GLN 85 HE22 -0.17 0.62 0.00 -0.04 7.69 8.10 1smpA1 GLN 86 H -0.23 0.51 -0.34 -0.55 8.47 7.87 1smpA1 GLN 86 HA -0.43 0.03 0.36 -0.75 4.36 3.56 1smpA1 GLN 86 HB2 -0.31 0.08 0.07 -0.04 2.15 1.95 1smpA1 GLN 86 HB3 -0.71 -0.03 -0.03 -0.04 2.02 1.21 1smpA1 GLN 86 HG2 -1.39 -0.09 -0.03 -0.04 2.40 0.85 1smpA1 GLN 86 HG3 -0.30 0.35 -0.17 -0.04 2.39 2.23 1smpA1 GLN 86 HE21 -0.09 -0.10 -0.05 -0.04 6.97 6.68 1smpA1 GLN 86 HE22 -0.09 0.63 -0.11 -0.04 7.69 8.08 1smpA1 GLN 87 H -0.12 0.46 -0.24 -0.55 8.47 8.02 1smpA1 GLN 87 HA -0.04 0.04 0.46 -0.75 4.36 4.07 1smpA1 GLN 87 HB2 -0.05 0.01 0.13 -0.04 2.15 2.20 1smpA1 GLN 87 HB3 -0.05 0.13 0.29 -0.04 2.02 2.35 1smpA1 GLN 87 HG2 -0.01 -0.01 -0.27 -0.04 2.40 2.07 1smpA1 GLN 87 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1smpA1 GLN 87 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 1smpA1 GLN 87 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1smpA1 GLN 88 H -0.02 0.60 -0.00 -0.55 8.47 8.50 1smpA1 GLN 88 HA 0.02 0.01 0.37 -0.75 4.36 4.02 1smpA1 GLN 88 HB2 0.05 0.09 0.08 -0.04 2.15 2.34 1smpA1 GLN 88 HB3 -0.05 -0.00 -0.03 -0.04 2.02 1.90 1smpA1 GLN 88 HG2 -0.04 0.09 0.02 -0.04 2.40 2.44 1smpA1 GLN 88 HG3 -0.10 -0.15 -0.25 -0.04 2.39 1.84 1smpA1 GLN 88 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1smpA1 GLN 88 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1smpA1 ALA 89 H 0.08 0.60 -0.22 -0.55 8.40 8.31 1smpA1 ALA 89 HA 0.18 0.00 0.36 -0.75 4.34 4.13 1smpA1 ALA 89 HB3 -0.35 0.02 0.04 -0.04 1.41 1.09 1smpA1 LYS 90 H 0.00 0.48 -0.34 -0.55 8.42 8.01 1smpA1 LYS 90 HA -0.14 0.02 0.53 -0.75 4.32 3.98 1smpA1 LYS 90 HB2 0.04 0.17 0.20 -0.04 1.87 2.24 1smpA1 LYS 90 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 1smpA1 LYS 90 HG2 0.18 -0.05 0.00 -0.04 1.46 1.55 1smpA1 LYS 90 HG3 0.27 0.08 0.02 -0.04 1.46 1.78 1smpA1 LYS 90 HD2 0.19 -0.01 0.00 -0.04 1.69 1.82 1smpA1 LYS 90 HD3 0.43 -0.05 -0.02 -0.04 1.68 2.00 1smpA1 LYS 90 HE2 0.02 0.05 -0.10 -0.04 2.99 2.92 1smpA1 LYS 90 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 1smpA1 LEU 91 H 0.03 0.36 -0.25 -0.55 8.37 7.97 1smpA1 LEU 91 HA 0.07 0.05 0.49 -0.75 4.35 4.20 1smpA1 LEU 91 HB2 0.05 0.14 0.17 -0.04 1.64 1.96 1smpA1 LEU 91 HB3 0.10 -0.10 0.04 -0.04 1.64 1.64 1smpA1 LEU 91 HG 0.03 0.24 0.01 -0.04 1.64 1.89 1smpA1 LEU 91 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1smpA1 LEU 91 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1smpA1 SER 92 H 0.07 0.47 -0.10 -0.55 8.46 8.35 1smpA1 SER 92 HA -0.03 0.05 0.44 -0.75 4.49 4.20 1smpA1 SER 92 HB2 0.18 0.10 0.08 -0.04 3.95 4.27 1smpA1 SER 92 HB3 0.22 -0.03 -0.10 -0.04 3.93 3.99 1smpA1 LEU 93 H -0.03 0.54 -0.13 -0.55 8.37 8.20 1smpA1 LEU 93 HA -0.04 0.03 0.32 -0.75 4.35 3.92 1smpA1 LEU 93 HB2 -0.34 0.08 0.14 -0.04 1.64 1.48 1smpA1 LEU 93 HB3 -0.82 -0.04 -0.05 -0.04 1.64 0.69 1smpA1 LEU 93 HG -0.24 0.12 0.03 -0.04 1.64 1.51 1smpA1 LEU 93 HD13 -1.27 -0.03 -0.12 -0.04 0.93 -0.53 1smpA1 LEU 93 HD23 -0.97 -0.01 -0.06 -0.04 0.89 -0.19 1smpA1 GLN 94 H 0.03 0.43 -0.32 -0.55 8.47 8.07 1smpA1 GLN 94 HA 0.20 0.03 0.41 -0.75 4.36 4.24 1smpA1 GLN 94 HB2 0.10 0.06 0.16 -0.04 2.15 2.42 1smpA1 GLN 94 HB3 0.11 0.13 0.18 -0.04 2.02 2.39 1smpA1 GLN 94 HG2 0.14 -0.03 -0.19 -0.04 2.40 2.28 1smpA1 GLN 94 HG3 0.13 -0.01 0.06 -0.04 2.39 2.52 1smpA1 GLN 94 HE21 0.06 -0.01 0.05 -0.04 6.97 7.03 1smpA1 GLN 94 HE22 0.12 -0.01 0.05 -0.04 7.69 7.81 1smpA1 SER 95 H 0.06 0.46 -0.16 -0.55 8.46 8.27 1smpA1 SER 95 HA 0.13 -0.01 0.43 -0.75 4.49 4.30 1smpA1 SER 95 HB2 -0.41 -0.09 0.13 -0.04 3.95 3.54 1smpA1 SER 95 HB3 -0.20 -0.06 0.13 -0.04 3.93 3.76 1smpA1 TRP 96 H 0.24 0.44 -0.34 -0.55 7.97 7.76 1smpA1 TRP 96 HA 0.08 0.01 0.57 -0.75 4.62 4.53 1smpA1 TRP 96 HB2 0.23 0.19 0.13 -0.04 3.23 3.74 1smpA1 TRP 96 HB3 0.18 -0.02 -0.03 -0.04 3.23 3.31 1smpA1 TRP 96 HD1 0.02 0.06 -0.13 -0.04 7.22 7.13 1smpA1 TRP 96 HE1 0.05 0.12 0.04 -0.04 10.20 10.36 1smpA1 TRP 96 HE3 0.07 0.01 0.00 -0.04 7.59 7.63 1smpA1 TRP 96 HZ2 0.01 0.07 -0.11 -0.04 7.44 7.38 1smpA1 TRP 96 HZ3 0.05 0.01 -0.08 -0.04 7.13 7.07 1smpA1 TRP 96 HH2 0.02 -0.11 -0.05 -0.04 7.19 7.01 1smpA1 ALA 97 H 0.40 0.37 -0.01 -0.55 8.40 8.61 1smpA1 ALA 97 HA 0.13 0.07 0.49 -0.75 4.34 4.28 1smpA1 ALA 97 HB3 0.24 0.01 0.17 -0.04 1.41 1.79 1smpA1 ASP 98 H 0.18 0.35 -0.26 -0.55 8.40 8.11 1smpA1 ASP 98 HA 0.18 -0.01 0.41 -0.75 4.63 4.45 1smpA1 ASP 98 HB2 0.18 0.12 0.13 -0.04 2.71 3.10 1smpA1 ASP 98 HB3 0.27 -0.05 -0.06 -0.04 2.70 2.82 1smpA1 VAL 99 H 0.09 0.25 -0.25 -0.55 8.24 7.78 1smpA1 VAL 99 HA -0.49 0.11 0.80 -0.75 4.13 3.79 1smpA1 VAL 99 HB -0.36 -0.08 0.06 -0.04 2.12 1.69 1smpA1 VAL 99 HG13 0.06 -0.00 -0.00 -0.04 0.97 0.99 1smpA1 VAL 99 HG23 0.06 0.02 0.06 -0.04 0.95 1.06 1smpA1 ALA 100 H 0.06 0.45 0.04 -0.55 8.40 8.40 1smpA1 ALA 100 HA -0.07 0.27 1.02 -0.75 4.34 4.81 1smpA1 ALA 100 HB3 0.12 -0.04 -0.18 -0.04 1.41 1.27 1smpA1 ASN 101 H 0.05 0.50 -0.15 -0.55 8.53 8.39 1smpA1 ASN 101 HA 0.01 0.08 0.54 -0.75 4.76 4.64 1smpA1 ASN 101 HB2 0.06 0.43 0.25 -0.04 2.88 3.57 1smpA1 ASN 101 HB3 0.02 -0.13 0.17 -0.04 2.79 2.81 1smpA1 ASN 101 HD21 0.06 0.08 -0.10 -0.04 7.03 7.04 1smpA1 ASN 101 HD22 0.06 0.16 -0.00 -0.04 7.74 7.91 1smpA1 ILE 102 H -0.07 0.63 0.15 -0.55 8.25 8.40 1smpA1 ILE 102 HA -0.33 0.26 1.01 -0.75 4.18 4.36 1smpA1 ILE 102 HB -0.31 -0.03 -0.06 -0.04 1.89 1.45 1smpA1 ILE 102 HG12 -0.56 0.03 -0.18 -0.04 1.49 0.74 1smpA1 ILE 102 HG13 -0.11 -0.06 -0.49 -0.04 1.21 0.50 1smpA1 ILE 102 HG23 -1.12 -0.03 -0.24 -0.04 0.93 -0.50 1smpA1 ILE 102 HD13 0.05 0.00 -0.20 -0.04 0.88 0.69 1smpA1 THR 103 H -0.37 0.54 0.39 -0.55 8.28 8.28 1smpA1 THR 103 HA -0.13 0.17 0.99 -0.75 4.39 4.66 1smpA1 THR 103 HB -0.11 -0.11 0.22 -0.04 4.32 4.28 1smpA1 THR 103 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1smpA1 PHE 104 H 0.07 0.19 0.14 -0.55 8.34 8.18 1smpA1 PHE 104 HA 0.02 0.40 0.99 -0.75 4.62 5.28 1smpA1 PHE 104 HB2 0.05 -0.03 0.03 -0.04 3.15 3.17 1smpA1 PHE 104 HB3 0.14 -0.03 -0.12 -0.04 3.06 3.01 1smpA1 PHE 104 HD2 -0.04 0.00 -0.15 -0.04 7.28 7.05 1smpA1 PHE 104 HE2 -0.05 0.07 -0.07 -0.04 7.38 7.28 1smpA1 PHE 104 HZ -0.09 0.03 -0.11 -0.04 7.32 7.11 1smpA1 THR 105 H 0.25 0.58 0.40 -0.55 8.28 8.96 1smpA1 THR 105 HA 0.16 0.11 0.85 -0.75 4.39 4.75 1smpA1 THR 105 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1smpA1 THR 105 HG23 0.04 0.00 -0.24 -0.04 1.22 0.98 1smpA1 GLU 106 H -0.09 0.13 0.13 -0.55 8.60 8.22 1smpA1 GLU 106 HA -1.02 0.21 0.81 -0.75 4.29 3.53 1smpA1 GLU 106 HB2 -0.73 -0.03 0.09 -0.04 2.09 1.37 1smpA1 GLU 106 HB3 -0.23 -0.04 0.11 -0.04 1.99 1.79 1smpA1 GLU 106 HG2 -0.27 0.11 -0.13 -0.04 2.34 2.01 1smpA1 GLU 106 HG3 -0.80 0.05 0.03 -0.04 2.34 1.59 1smpA1 VAL 107 H -0.33 0.60 0.40 -0.55 8.24 8.36 1smpA1 VAL 107 HA -0.10 0.14 0.84 -0.75 4.13 4.24 1smpA1 VAL 107 HB -0.08 -0.06 0.04 -0.04 2.12 1.99 1smpA1 VAL 107 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.79 1smpA1 VAL 107 HG23 -0.12 0.05 -0.29 -0.04 0.95 0.55 1smpA1 ALA 108 H -0.06 0.11 0.09 -0.55 8.40 7.99 1smpA1 ALA 108 HA -0.04 0.06 0.47 -0.75 4.34 4.07 1smpA1 ALA 108 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1smpA1 ALA 109 H -0.02 0.12 0.16 -0.55 8.40 8.12 1smpA1 ALA 109 HA -0.06 0.01 0.38 -0.75 4.34 3.92 1smpA1 ALA 109 HB3 -0.02 -0.00 0.18 -0.04 1.41 1.52 1smpA1 GLY 110 H -0.06 0.22 0.21 -0.55 8.43 8.25 1smpA1 GLY 110 HA2 -0.03 -0.03 0.28 -0.51 4.01 3.72 1smpA1 GLY 110 HA3 -0.02 0.19 0.85 -0.51 4.01 4.52 1smpA1 GLN 111 H -0.04 0.60 0.02 -0.55 8.47 8.50 1smpA1 GLN 111 HA -0.02 0.09 0.65 -0.75 4.36 4.33 1smpA1 GLN 111 HB2 -0.05 0.01 -0.09 -0.04 2.15 1.97 1smpA1 GLN 111 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 1smpA1 GLN 111 HG2 -0.03 -0.03 -0.20 -0.04 2.40 2.10 1smpA1 GLN 111 HG3 -0.05 -0.24 0.05 -0.04 2.39 2.12 1smpA1 GLN 111 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1smpA1 GLN 111 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 1smpA1 LYS 112 H -0.02 0.12 0.10 -0.55 8.42 8.07 1smpA1 LYS 112 HA -0.00 0.06 0.47 -0.75 4.32 4.09 1smpA1 LYS 112 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 1smpA1 LYS 112 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1smpA1 LYS 112 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1smpA1 LYS 112 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.40 1smpA1 LYS 112 HD2 0.01 0.11 -0.27 -0.04 1.69 1.50 1smpA1 LYS 112 HD3 0.05 0.04 -0.05 -0.04 1.68 1.67 1smpA1 LYS 112 HE2 0.07 0.08 -0.19 -0.04 2.99 2.91 1smpA1 LYS 112 HE3 0.05 -0.04 -0.08 -0.04 2.99 2.88 1smpA1 ALA 113 H -0.02 0.21 0.13 -0.55 8.40 8.18 1smpA1 ALA 113 HA -0.06 0.12 0.75 -0.75 4.34 4.39 1smpA1 ALA 113 HB3 -0.07 0.01 -0.28 -0.04 1.41 1.02 1smpA1 ASN 114 H -0.13 0.10 0.14 -0.55 8.53 8.09 1smpA1 ASN 114 HA -0.05 0.08 0.55 -0.75 4.76 4.59 1smpA1 ASN 114 HB2 -0.52 0.08 0.29 -0.04 2.88 2.69 1smpA1 ASN 114 HB3 -1.45 0.04 0.10 -0.04 2.79 1.44 1smpA1 ASN 114 HD21 -0.15 0.03 0.07 -0.04 7.03 6.94 1smpA1 ASN 114 HD22 -0.35 0.03 0.07 -0.04 7.74 7.45 1smpA1 ILE 115 H -0.11 0.42 0.28 -0.55 8.25 8.29 1smpA1 ILE 115 HA -0.07 0.45 1.06 -0.75 4.18 4.87 1smpA1 ILE 115 HB -0.08 -0.09 0.15 -0.04 1.89 1.82 1smpA1 ILE 115 HG12 0.03 0.12 -0.03 -0.04 1.49 1.57 1smpA1 ILE 115 HG13 -0.26 -0.12 -0.14 -0.04 1.21 0.64 1smpA1 ILE 115 HG23 -0.44 0.01 -0.06 -0.04 0.93 0.39 1smpA1 ILE 115 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1smpA1 THR 116 H -0.29 0.59 0.38 -0.55 8.28 8.41 1smpA1 THR 116 HA -0.19 0.20 1.09 -0.75 4.39 4.74 1smpA1 THR 116 HB -0.12 -0.03 0.12 -0.04 4.32 4.25 1smpA1 THR 116 HG23 -0.05 0.01 -0.34 -0.04 1.22 0.79 1smpA1 PHE 117 H -0.16 0.38 0.44 -0.55 8.34 8.44 1smpA1 PHE 117 HA -0.51 0.29 1.06 -0.75 4.62 4.71 1smpA1 PHE 117 HB2 -0.88 -0.08 0.12 -0.04 3.15 2.27 1smpA1 PHE 117 HB3 -1.77 -0.03 0.03 -0.04 3.06 1.25 1smpA1 PHE 117 HD2 -0.57 0.05 -0.06 -0.04 7.28 6.67 1smpA1 PHE 117 HE2 -0.25 0.00 -0.11 -0.04 7.38 6.98 1smpA1 PHE 117 HZ -0.31 0.03 -0.10 -0.04 7.32 6.89 1smpA1 GLY 118 H -0.43 0.39 0.31 -0.55 8.43 8.16 1smpA1 GLY 118 HA2 0.09 0.09 0.70 -0.51 4.01 4.38 1smpA1 GLY 118 HA3 -0.46 0.03 0.39 -0.51 4.01 3.46 1smpA1 ASN 119 H 0.35 0.52 0.27 -0.55 8.53 9.12 1smpA1 ASN 119 HA 0.36 0.24 1.01 -0.75 4.76 5.62 1smpA1 ASN 119 HB2 0.27 -0.01 0.00 -0.04 2.88 3.10 1smpA1 ASN 119 HB3 0.19 -0.02 0.11 -0.04 2.79 3.02 1smpA1 ASN 119 HD21 0.30 -0.13 -0.11 -0.04 7.03 7.05 1smpA1 ASN 119 HD22 0.39 0.13 -0.37 -0.04 7.74 7.86 1smpA1 TYR 120 H -0.03 0.52 0.43 -0.55 8.29 8.66 1smpA1 TYR 120 HA 0.05 0.15 0.26 -0.75 4.56 4.26 1smpA1 TYR 120 HB2 -0.06 0.05 -0.10 -0.04 3.06 2.91 1smpA1 TYR 120 HB3 0.04 0.02 -0.29 -0.04 2.98 2.71 1smpA1 TYR 120 HD2 0.12 -0.01 -0.36 -0.04 7.15 6.85 1smpA1 TYR 120 HE2 -0.01 0.01 -0.42 -0.04 6.85 6.39 1smpA1 SER 121 H 0.07 0.40 0.26 -0.55 8.46 8.64 1smpA1 SER 121 HA 0.09 0.07 0.81 -0.75 4.49 4.71 1smpA1 SER 121 HB2 0.40 -0.07 0.11 -0.04 3.95 4.35 1smpA1 SER 121 HB3 0.22 -0.01 -0.04 -0.04 3.93 4.05 1smpA1 GLN 122 H 0.04 0.50 0.32 -0.55 8.47 8.78 1smpA1 GLN 122 HA -0.07 0.09 1.17 -0.75 4.36 4.80 1smpA1 GLN 122 HB2 -0.21 -0.07 -0.29 -0.04 2.15 1.54 1smpA1 GLN 122 HB3 -0.17 0.16 -0.15 -0.04 2.02 1.83 1smpA1 GLN 122 HG2 -0.78 0.04 -0.53 -0.04 2.40 1.09 1smpA1 GLN 122 HG3 -0.49 -0.10 -0.55 -0.04 2.39 1.21 1smpA1 GLN 122 HE21 -0.14 -0.03 -0.06 -0.04 6.97 6.70 1smpA1 GLN 122 HE22 -1.09 0.07 -0.23 -0.04 7.69 6.40 1smpA1 ASP 123 H -0.02 0.37 0.19 -0.55 8.40 8.40 1smpA1 ASP 123 HA -0.07 0.09 0.60 -0.75 4.63 4.50 1smpA1 ASP 123 HB2 -0.06 0.07 0.06 -0.04 2.71 2.74 1smpA1 ASP 123 HB3 -0.01 -0.09 0.03 -0.04 2.70 2.59 1smpA1 ARG 124 H -0.02 0.26 -0.02 -0.55 8.46 8.13 1smpA1 ARG 124 HA -0.04 0.17 0.36 -0.75 4.34 4.08 1smpA1 ARG 124 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 1smpA1 ARG 124 HB3 -0.04 0.19 0.02 -0.04 1.80 1.93 1smpA1 ARG 124 HG2 -0.04 -0.13 -0.16 -0.04 1.67 1.31 1smpA1 ARG 124 HG3 0.26 0.07 -0.21 -0.04 1.67 1.74 1smpA1 ARG 124 HD2 -0.05 0.02 -0.06 -0.04 3.22 3.08 1smpA1 ARG 124 HD3 -0.10 0.03 -0.07 -0.04 3.22 3.04 1smpA1 PRO 125 HA -0.05 -0.09 0.35 -0.51 4.44 4.14 1smpA1 PRO 125 HB2 0.02 0.04 0.09 -0.04 2.28 2.38 1smpA1 PRO 125 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1smpA1 PRO 125 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 1smpA1 PRO 125 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1smpA1 PRO 125 HD2 0.01 0.14 0.13 -0.04 3.68 3.92 1smpA1 PRO 125 HD3 -0.04 0.19 0.12 -0.04 3.65 3.88 1smpA1 GLY 126 H -0.09 0.09 0.11 -0.55 8.43 7.99 1smpA1 GLY 126 HA2 -0.10 -0.02 0.34 -0.51 4.01 3.72 1smpA1 GLY 126 HA3 -0.20 0.10 0.35 -0.51 4.01 3.75 1smpA1 HIS 127 H -0.09 0.54 -0.31 -0.55 8.41 8.01 1smpA1 HIS 127 HA -0.03 0.14 1.04 -0.75 4.63 5.03 1smpA1 HIS 127 HB2 -0.07 0.06 0.11 -0.04 3.26 3.32 1smpA1 HIS 127 HB3 -0.05 -0.04 -0.00 -0.04 3.20 3.06 1smpA1 HIS 127 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 1smpA1 HIS 127 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.61 1smpA1 TYR 128 H 0.08 0.19 0.09 -0.55 8.29 8.11 1smpA1 TYR 128 HA -0.06 0.19 0.70 -0.75 4.56 4.64 1smpA1 TYR 128 HB2 -0.31 -0.01 0.13 -0.04 3.06 2.83 1smpA1 TYR 128 HB3 -0.60 0.02 -0.06 -0.04 2.98 2.30 1smpA1 TYR 128 HD2 0.09 0.08 0.02 -0.04 7.15 7.29 1smpA1 TYR 128 HE2 0.15 0.00 -0.04 -0.04 6.85 6.92 1smpA1 ASP 129 H 0.04 0.71 0.34 -0.55 8.40 8.95 1smpA1 ASP 129 HA -0.03 0.10 0.74 -0.75 4.63 4.68 1smpA1 ASP 129 HB2 0.08 -0.04 -0.03 -0.04 2.71 2.68 1smpA1 ASP 129 HB3 0.19 0.05 -0.05 -0.04 2.70 2.84 1smpA1 TYR 130 H -0.03 0.26 0.11 -0.55 8.29 8.08 1smpA1 TYR 130 HA 0.08 0.18 0.73 -0.75 4.56 4.79 1smpA1 TYR 130 HB2 0.06 0.02 0.04 -0.04 3.06 3.14 1smpA1 TYR 130 HB3 0.05 0.02 0.15 -0.04 2.98 3.16 1smpA1 TYR 130 HD2 0.08 0.04 -0.13 -0.04 7.15 7.10 1smpA1 TYR 130 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1smpA1 GLY 131 H 0.13 -0.06 -0.22 -0.55 8.43 7.74 1smpA1 GLY 131 HA2 0.10 0.25 0.89 -0.51 4.01 4.74 1smpA1 GLY 131 HA3 0.09 -0.00 0.25 -0.51 4.01 3.84 1smpA1 THR 132 H 0.15 -0.02 -0.06 -0.55 8.28 7.80 1smpA1 THR 132 HA 0.11 0.19 0.70 -0.75 4.39 4.64 1smpA1 THR 132 HB 0.24 -0.03 0.03 -0.04 4.32 4.52 1smpA1 THR 132 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 1smpA1 GLN 133 H 0.16 0.09 0.16 -0.55 8.47 8.33 1smpA1 GLN 133 HA 0.10 0.20 1.01 -0.75 4.36 4.92 1smpA1 GLN 133 HB2 0.08 0.05 -0.07 -0.04 2.15 2.16 1smpA1 GLN 133 HB3 0.06 0.00 0.15 -0.04 2.02 2.19 1smpA1 GLN 133 HG2 0.02 0.02 -0.05 -0.04 2.40 2.35 1smpA1 GLN 133 HG3 0.08 0.01 -0.27 -0.04 2.39 2.18 1smpA1 GLN 133 HE21 0.07 -0.13 -0.13 -0.04 6.97 6.74 1smpA1 GLN 133 HE22 -0.06 0.05 -0.10 -0.04 7.69 7.55 1smpA1 ALA 134 H 0.17 0.26 0.29 -0.55 8.40 8.57 1smpA1 ALA 134 HA 0.09 0.12 0.57 -0.75 4.34 4.37 1smpA1 ALA 134 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1smpA1 TYR 135 H -0.32 0.67 0.44 -0.55 8.29 8.53 1smpA1 TYR 135 HA -0.04 0.08 0.51 -0.75 4.56 4.36 1smpA1 TYR 135 HB2 -0.27 0.05 0.15 -0.04 3.06 2.95 1smpA1 TYR 135 HB3 -0.07 0.09 0.07 -0.04 2.98 3.03 1smpA1 TYR 135 HD2 -0.22 0.02 -0.35 -0.04 7.15 6.56 1smpA1 TYR 135 HE2 -0.45 -0.03 -0.20 -0.04 6.85 6.13 1smpA1 ALA 136 H -0.18 0.34 0.27 -0.55 8.40 8.29 1smpA1 ALA 136 HA -0.18 0.22 0.76 -0.75 4.34 4.38 1smpA1 ALA 136 HB3 -0.05 0.00 0.02 -0.04 1.41 1.34 1smpA1 PHE 137 H 0.05 0.53 0.26 -0.55 8.34 8.63 1smpA1 PHE 137 HA -0.07 0.11 0.90 -0.75 4.62 4.81 1smpA1 PHE 137 HB2 0.03 0.11 0.10 -0.04 3.15 3.34 1smpA1 PHE 137 HB3 -0.04 0.00 -0.09 -0.04 3.06 2.89 1smpA1 PHE 137 HD2 0.02 0.04 -0.02 -0.04 7.28 7.29 1smpA1 PHE 137 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 1smpA1 PHE 137 HZ -0.21 -0.06 -0.14 -0.04 7.32 6.87 1smpA1 LEU 138 H 0.00 0.08 0.08 -0.55 8.37 7.98 1smpA1 LEU 138 HA -0.03 0.36 0.39 -0.75 4.35 4.31 1smpA1 LEU 138 HB2 -0.05 -0.13 0.07 -0.04 1.64 1.48 1smpA1 LEU 138 HB3 -0.09 0.15 -0.00 -0.04 1.64 1.65 1smpA1 LEU 138 HG -0.02 0.20 0.01 -0.04 1.64 1.79 1smpA1 LEU 138 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 1smpA1 LEU 138 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.70 1smpA1 PRO 139 HA -0.75 -0.07 0.43 -0.51 4.44 3.54 1smpA1 PRO 139 HB2 -1.06 0.03 -0.32 -0.04 2.28 0.89 1smpA1 PRO 139 HB3 -2.74 0.09 -0.02 -0.04 2.02 -0.69 1smpA1 PRO 139 HG2 -0.35 0.00 -0.39 -0.04 2.03 1.25 1smpA1 PRO 139 HG3 -0.51 0.10 -0.31 -0.04 2.03 1.28 1smpA1 PRO 139 HD2 -0.15 0.10 0.06 -0.04 3.68 3.65 1smpA1 PRO 139 HD3 -0.19 0.39 -0.16 -0.04 3.65 3.65 1smpA1 ASN 140 H -0.45 0.12 0.12 -0.55 8.53 7.77 1smpA1 ASN 140 HA -0.14 -0.02 0.29 -0.75 4.76 4.13 1smpA1 ASN 140 HB2 -0.13 0.19 -0.02 -0.04 2.88 2.89 1smpA1 ASN 140 HB3 -0.10 -0.06 0.14 -0.04 2.79 2.74 1smpA1 ASN 140 HD21 -0.13 0.33 -0.08 -0.04 7.03 7.11 1smpA1 ASN 140 HD22 -0.11 -0.02 -0.22 -0.04 7.74 7.34 1smpA1 THR 141 H -0.10 0.08 -0.20 -0.55 8.28 7.52 1smpA1 THR 141 HA -0.03 0.19 0.66 -0.75 4.39 4.45 1smpA1 THR 141 HB -0.01 -0.14 0.04 -0.04 4.32 4.17 1smpA1 THR 141 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 1smpA1 ILE 142 H -0.01 0.32 0.12 -0.55 8.25 8.12 1smpA1 ILE 142 HA 0.02 0.15 0.51 -0.75 4.18 4.11 1smpA1 ILE 142 HB -0.01 0.01 0.10 -0.04 1.89 1.95 1smpA1 ILE 142 HG12 -0.03 0.14 -0.07 -0.04 1.49 1.48 1smpA1 ILE 142 HG13 -0.03 0.01 -0.06 -0.04 1.21 1.09 1smpA1 ILE 142 HG23 -0.02 -0.03 -0.31 -0.04 0.93 0.53 1smpA1 ILE 142 HD13 -0.02 -0.02 -0.25 -0.04 0.88 0.55 1smpA1 TRP 143 H 0.12 0.87 0.25 -0.55 7.97 8.66 1smpA1 TRP 143 HA -0.08 0.09 0.84 -0.75 4.62 4.72 1smpA1 TRP 143 HB2 -0.12 0.04 -0.14 -0.04 3.23 2.96 1smpA1 TRP 143 HB3 -0.17 0.05 0.06 -0.04 3.23 3.13 1smpA1 TRP 143 HD1 -0.14 -0.01 -0.09 -0.04 7.22 6.94 1smpA1 TRP 143 HE1 -0.09 0.04 -0.05 -0.04 10.20 10.06 1smpA1 TRP 143 HE3 -0.06 0.04 0.04 -0.04 7.59 7.57 1smpA1 TRP 143 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.33 1smpA1 TRP 143 HZ3 -0.04 0.00 0.00 -0.04 7.13 7.05 1smpA1 TRP 143 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.09 1smpA1 GLN 144 H -0.50 0.18 0.09 -0.55 8.47 7.69 1smpA1 GLN 144 HA -0.41 0.03 0.35 -0.75 4.36 3.57 1smpA1 GLN 144 HB2 -0.57 0.15 -0.11 -0.04 2.15 1.58 1smpA1 GLN 144 HB3 -0.37 0.01 0.20 -0.04 2.02 1.82 1smpA1 GLN 144 HG2 -0.82 0.01 0.06 -0.04 2.40 1.61 1smpA1 GLN 144 HG3 -2.30 -0.05 -0.08 -0.04 2.39 -0.08 1smpA1 GLN 144 HE21 -0.17 0.01 -0.01 -0.04 6.97 6.76 1smpA1 GLN 144 HE22 -0.61 -0.01 -0.00 -0.04 7.69 7.02 1smpA1 GLY 145 H -0.13 0.06 -0.21 -0.55 8.43 7.59 1smpA1 GLY 145 HA2 -0.07 -0.01 0.25 -0.51 4.01 3.67 1smpA1 GLY 145 HA3 -0.08 0.11 0.38 -0.51 4.01 3.91 1smpA1 GLN 146 H -0.03 0.43 -0.52 -0.55 8.47 7.79 1smpA1 GLN 146 HA -0.00 0.16 0.94 -0.75 4.36 4.70 1smpA1 GLN 146 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 1smpA1 GLN 146 HB3 -0.00 0.02 -0.11 -0.04 2.02 1.88 1smpA1 GLN 146 HG2 0.02 0.18 0.01 -0.04 2.40 2.57 1smpA1 GLN 146 HG3 0.06 -0.05 -0.16 -0.04 2.39 2.20 1smpA1 GLN 146 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.89 1smpA1 GLN 146 HE22 0.10 0.05 -0.02 -0.04 7.69 7.78 1smpA1 ASP 147 H 0.02 0.16 0.12 -0.55 8.40 8.15 1smpA1 ASP 147 HA 0.00 0.10 0.47 -0.75 4.63 4.45 1smpA1 ASP 147 HB2 0.02 0.00 0.07 -0.04 2.71 2.76 1smpA1 ASP 147 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 1smpA1 LEU 148 H -0.04 0.69 0.34 -0.55 8.37 8.81 1smpA1 LEU 148 HA -0.04 0.17 0.86 -0.75 4.35 4.59 1smpA1 LEU 148 HB2 -0.37 0.04 0.03 -0.04 1.64 1.30 1smpA1 LEU 148 HB3 -0.71 -0.10 0.11 -0.04 1.64 0.90 1smpA1 LEU 148 HG -0.07 0.13 -0.01 -0.04 1.64 1.66 1smpA1 LEU 148 HD13 -0.69 -0.03 -0.07 -0.04 0.93 0.10 1smpA1 LEU 148 HD23 -0.06 0.01 -0.23 -0.04 0.89 0.57 1smpA1 GLY 149 H -0.01 -0.09 0.04 -0.55 8.43 7.83 1smpA1 GLY 149 HA2 0.06 0.25 0.21 -0.51 4.01 4.02 1smpA1 GLY 149 HA3 -0.09 -0.20 0.34 -0.51 4.01 3.56 1smpA1 GLY 150 H 0.17 0.59 0.17 -0.55 8.43 8.82 1smpA1 GLY 150 HA2 0.32 -0.00 0.44 -0.51 4.01 4.26 1smpA1 GLY 150 HA3 0.41 0.44 0.78 -0.51 4.01 5.13 1smpA1 GLN 151 H 0.23 0.30 -0.00 -0.55 8.47 8.46 1smpA1 GLN 151 HA -0.10 0.06 0.79 -0.75 4.36 4.35 1smpA1 GLN 151 HB2 0.60 -0.00 0.14 -0.04 2.15 2.84 1smpA1 GLN 151 HB3 0.43 -0.07 -0.04 -0.04 2.02 2.30 1smpA1 GLN 151 HG2 0.16 -0.02 -0.03 -0.04 2.40 2.46 1smpA1 GLN 151 HG3 0.19 0.20 -0.08 -0.04 2.39 2.66 1smpA1 GLN 151 HE21 0.13 -0.09 0.02 -0.04 6.97 6.99 1smpA1 GLN 151 HE22 0.13 0.13 0.01 -0.04 7.69 7.91 1smpA1 THR 152 H -0.57 0.47 0.36 -0.55 8.28 7.99 1smpA1 THR 152 HA -0.31 0.17 1.05 -0.75 4.39 4.55 1smpA1 THR 152 HB -0.34 -0.05 0.09 -0.04 4.32 3.98 1smpA1 THR 152 HG23 -0.28 0.04 -0.21 -0.04 1.22 0.73 1smpA1 TRP 153 H -0.56 0.75 0.41 -0.55 7.97 8.02 1smpA1 TRP 153 HA -0.22 0.27 0.95 -0.75 4.62 4.86 1smpA1 TRP 153 HB2 -1.63 -0.02 -0.02 -0.04 3.23 1.51 1smpA1 TRP 153 HB3 -0.38 -0.03 -0.15 -0.04 3.23 2.64 1smpA1 TRP 153 HD1 -0.09 0.05 -0.37 -0.04 7.22 6.77 1smpA1 TRP 153 HE1 0.09 0.02 -0.14 -0.04 10.20 10.12 1smpA1 TRP 153 HE3 -0.01 0.03 -0.36 -0.04 7.59 7.20 1smpA1 TRP 153 HZ2 -0.12 0.00 -0.08 -0.04 7.44 7.21 1smpA1 TRP 153 HZ3 -0.51 0.08 -0.13 -0.04 7.13 6.53 1smpA1 TRP 153 HH2 -1.47 -0.03 -0.11 -0.04 7.19 5.54 1smpA1 TYR 154 H 0.34 0.53 0.36 -0.55 8.29 8.97 1smpA1 TYR 154 HA 0.11 0.20 1.13 -0.75 4.56 5.25 1smpA1 TYR 154 HB2 0.24 -0.04 0.01 -0.04 3.06 3.22 1smpA1 TYR 154 HB3 0.18 0.04 0.01 -0.04 2.98 3.17 1smpA1 TYR 154 HD2 0.20 0.08 -0.06 -0.04 7.15 7.33 1smpA1 TYR 154 HE2 0.03 0.05 -0.16 -0.04 6.85 6.73 1smpA1 ASN 155 H -0.01 0.74 0.21 -0.55 8.53 8.92 1smpA1 ASN 155 HA -0.81 0.23 0.67 -0.75 4.76 4.09 1smpA1 ASN 155 HB2 -0.23 -0.09 -0.22 -0.04 2.88 2.30 1smpA1 ASN 155 HB3 -0.02 0.08 0.18 -0.04 2.79 2.99 1smpA1 ASN 155 HD21 0.16 0.58 0.07 -0.04 7.03 7.79 1smpA1 ASN 155 HD22 0.13 0.07 -0.13 -0.04 7.74 7.77 1smpA1 VAL 156 H -0.07 0.45 0.36 -0.55 8.24 8.43 1smpA1 VAL 156 HA 0.03 0.06 0.32 -0.75 4.13 3.78 1smpA1 VAL 156 HB 0.10 -0.01 0.09 -0.04 2.12 2.26 1smpA1 VAL 156 HG13 0.12 0.04 -0.12 -0.04 0.97 0.97 1smpA1 VAL 156 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1smpA1 ASN 157 H 0.05 0.11 -0.48 -0.55 8.53 7.66 1smpA1 ASN 157 HA 0.09 0.09 0.54 -0.75 4.76 4.72 1smpA1 ASN 157 HB2 0.20 0.10 0.03 -0.04 2.88 3.17 1smpA1 ASN 157 HB3 0.22 -0.04 0.04 -0.04 2.79 2.97 1smpA1 ASN 157 HD21 0.42 0.21 0.24 -0.04 7.03 7.87 1smpA1 ASN 157 HD22 0.25 0.28 0.12 -0.04 7.74 8.35 1smpA1 GLN 158 H 0.04 0.44 -0.13 -0.55 8.47 8.27 1smpA1 GLN 158 HA 0.02 0.11 0.71 -0.75 4.36 4.45 1smpA1 GLN 158 HB2 0.05 -0.07 0.17 -0.04 2.15 2.26 1smpA1 GLN 158 HB3 0.05 -0.09 0.06 -0.04 2.02 2.00 1smpA1 GLN 158 HG2 0.06 0.06 0.14 -0.04 2.40 2.61 1smpA1 GLN 158 HG3 0.07 -0.01 0.14 -0.04 2.39 2.55 1smpA1 GLN 158 HE21 0.11 0.17 -0.27 -0.04 6.97 6.93 1smpA1 GLN 158 HE22 0.11 0.22 -0.13 -0.04 7.69 7.85 1smpA1 SER 159 H 0.01 0.22 0.15 -0.55 8.46 8.29 1smpA1 SER 159 HA -0.00 0.13 0.25 -0.75 4.49 4.11 1smpA1 SER 159 HB2 0.08 0.02 0.01 -0.04 3.95 4.01 1smpA1 SER 159 HB3 0.03 0.09 0.12 -0.04 3.93 4.13 1smpA1 ASN 160 H 0.02 0.12 -0.21 -0.55 8.53 7.91 1smpA1 ASN 160 HA 0.00 0.13 0.34 -0.75 4.76 4.47 1smpA1 ASN 160 HB2 -0.02 -0.12 0.01 -0.04 2.88 2.70 1smpA1 ASN 160 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 1smpA1 ASN 160 HD21 0.10 0.10 -0.05 -0.04 7.03 7.14 1smpA1 ASN 160 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.73 1smpA1 VAL 161 H -0.01 0.29 -0.34 -0.55 8.24 7.64 1smpA1 VAL 161 HA -0.05 0.07 0.48 -0.75 4.13 3.88 1smpA1 VAL 161 HB 0.04 0.21 0.07 -0.04 2.12 2.40 1smpA1 VAL 161 HG13 0.18 -0.04 -0.32 -0.04 0.97 0.76 1smpA1 VAL 161 HG23 0.14 -0.01 0.01 -0.04 0.95 1.04 1smpA1 LYS 162 H -0.09 0.36 -0.19 -0.55 8.42 7.94 1smpA1 LYS 162 HA -0.19 0.00 0.45 -0.75 4.32 3.83 1smpA1 LYS 162 HB2 -0.14 0.19 0.05 -0.04 1.87 1.93 1smpA1 LYS 162 HB3 -0.37 0.05 0.07 -0.04 1.79 1.51 1smpA1 LYS 162 HG2 -0.58 -0.08 -0.00 -0.04 1.46 0.75 1smpA1 LYS 162 HG3 -0.17 -0.03 0.07 -0.04 1.46 1.29 1smpA1 LYS 162 HD2 -0.08 0.13 -0.00 -0.04 1.69 1.69 1smpA1 LYS 162 HD3 -0.20 -0.03 -0.03 -0.04 1.68 1.39 1smpA1 LYS 162 HE2 -0.08 -0.06 -0.00 -0.04 2.99 2.81 1smpA1 LYS 162 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1smpA1 HIS 163 H -0.11 0.46 -0.21 -0.55 8.41 8.00 1smpA1 HIS 163 HA -0.08 0.11 0.83 -0.75 4.63 4.74 1smpA1 HIS 163 HB2 -0.04 0.08 0.11 -0.04 3.26 3.36 1smpA1 HIS 163 HB3 -0.05 -0.13 0.11 -0.04 3.20 3.09 1smpA1 HIS 163 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.86 1smpA1 HIS 163 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 1smpA1 PRO 164 HA -0.23 0.13 0.36 -0.51 4.44 4.20 1smpA1 PRO 164 HB2 -0.47 -0.01 -0.12 -0.04 2.28 1.64 1smpA1 PRO 164 HB3 -0.89 0.12 -0.08 -0.04 2.02 1.13 1smpA1 PRO 164 HG2 -0.13 -0.06 -0.13 -0.04 2.03 1.66 1smpA1 PRO 164 HG3 -0.14 0.05 -0.06 -0.04 2.03 1.84 1smpA1 PRO 164 HD2 -0.11 0.11 -0.22 -0.04 3.68 3.42 1smpA1 PRO 164 HD3 -0.18 0.45 -0.44 -0.04 3.65 3.43 1smpA1 ALA 165 H -0.05 0.09 -0.36 -0.55 8.40 7.53 1smpA1 ALA 165 HA -0.04 0.11 0.33 -0.75 4.34 3.99 1smpA1 ALA 165 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37 1smpA1 THR 166 H -0.01 0.35 -0.26 -0.55 8.28 7.82 1smpA1 THR 166 HA -0.00 0.25 0.99 -0.75 4.39 4.88 1smpA1 THR 166 HB -0.02 -0.01 0.12 -0.04 4.32 4.36 1smpA1 THR 166 HG23 -0.04 -0.01 -0.13 -0.04 1.22 0.99 1smpA1 GLU 167 H -0.02 0.33 -0.14 -0.55 8.60 8.22 1smpA1 GLU 167 HA 0.04 0.17 0.93 -0.75 4.29 4.67 1smpA1 GLU 167 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 1smpA1 GLU 167 HB3 0.03 -0.12 0.08 -0.04 1.99 1.93 1smpA1 GLU 167 HG2 0.02 0.10 -0.06 -0.04 2.34 2.36 1smpA1 GLU 167 HG3 0.02 -0.02 -0.42 -0.04 2.34 1.89 1smpA1 ASP 168 H 0.09 0.26 0.05 -0.55 8.40 8.26 1smpA1 ASP 168 HA 0.01 0.14 0.42 -0.75 4.63 4.45 1smpA1 ASP 168 HB2 0.16 0.17 0.10 -0.04 2.71 3.11 1smpA1 ASP 168 HB3 0.11 0.08 0.10 -0.04 2.70 2.95 1smpA1 TYR 169 H 0.14 0.09 -0.30 -0.55 8.29 7.67 1smpA1 TYR 169 HA -0.27 0.12 0.37 -0.75 4.56 4.02 1smpA1 TYR 169 HB2 -0.41 0.03 0.04 -0.04 3.06 2.68 1smpA1 TYR 169 HB3 -0.20 -0.03 -0.01 -0.04 2.98 2.70 1smpA1 TYR 169 HD2 -0.80 -0.03 -0.09 -0.04 7.15 6.20 1smpA1 TYR 169 HE2 -0.28 0.03 -0.06 -0.04 6.85 6.50 1smpA1 GLY 170 H -0.09 0.33 -0.22 -0.55 8.43 7.91 1smpA1 GLY 170 HA2 -0.28 -0.01 0.20 -0.51 4.01 3.41 1smpA1 GLY 170 HA3 -0.29 0.40 0.20 -0.51 4.01 3.81 1smpA1 ARG 171 H -0.23 0.29 -0.12 -0.55 8.46 7.85 1smpA1 ARG 171 HA -0.46 -0.00 0.40 -0.75 4.34 3.52 1smpA1 ARG 171 HB2 -0.15 0.09 0.06 -0.04 1.90 1.85 1smpA1 ARG 171 HB3 -0.09 0.10 0.15 -0.04 1.80 1.92 1smpA1 ARG 171 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1smpA1 ARG 171 HG3 -0.06 0.08 -0.20 -0.04 1.67 1.45 1smpA1 ARG 171 HD2 -0.04 -0.04 0.05 -0.04 3.22 3.16 1smpA1 ARG 171 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1smpA1 GLN 172 H -0.14 0.53 -0.17 -0.55 8.47 8.15 1smpA1 GLN 172 HA -0.02 0.09 0.45 -0.75 4.36 4.13 1smpA1 GLN 172 HB2 0.03 0.16 0.03 -0.04 2.15 2.34 1smpA1 GLN 172 HB3 -0.23 -0.01 0.09 -0.04 2.02 1.83 1smpA1 GLN 172 HG2 -0.01 -0.02 -0.17 -0.04 2.40 2.15 1smpA1 GLN 172 HG3 0.05 0.00 -0.01 -0.04 2.39 2.40 1smpA1 GLN 172 HE21 0.25 -0.15 0.03 -0.04 6.97 7.06 1smpA1 GLN 172 HE22 0.13 0.39 -0.01 -0.04 7.69 8.17 1smpA1 THR 173 H -0.32 0.53 -0.23 -0.55 8.28 7.70 1smpA1 THR 173 HA -0.10 0.00 0.35 -0.75 4.39 3.89 1smpA1 THR 173 HB -0.05 0.17 0.13 -0.04 4.32 4.52 1smpA1 THR 173 HG23 0.26 -0.02 -0.13 -0.04 1.22 1.28 1smpA1 PHE 174 H 0.11 0.44 -0.29 -0.55 8.34 8.04 1smpA1 PHE 174 HA 0.31 -0.01 0.34 -0.75 4.62 4.50 1smpA1 PHE 174 HB2 0.04 0.20 0.13 -0.04 3.15 3.47 1smpA1 PHE 174 HB3 0.14 -0.05 -0.04 -0.04 3.06 3.07 1smpA1 PHE 174 HD2 -0.06 -0.08 -0.19 -0.04 7.28 6.90 1smpA1 PHE 174 HE2 -0.34 -0.04 0.02 -0.04 7.38 6.97 1smpA1 PHE 174 HZ -0.56 0.08 0.03 -0.04 7.32 6.83 1smpA1 THR 175 H 0.23 0.47 -0.12 -0.55 8.28 8.30 1smpA1 THR 175 HA 0.45 0.01 0.37 -0.75 4.39 4.47 1smpA1 THR 175 HB 0.11 0.05 -0.00 -0.04 4.32 4.44 1smpA1 THR 175 HG23 -0.16 -0.04 -0.11 -0.04 1.22 0.87 1smpA1 HIS 176 H 0.32 0.64 -0.20 -0.55 8.41 8.63 1smpA1 HIS 176 HA 0.21 -0.04 0.33 -0.75 4.63 4.38 1smpA1 HIS 176 HB2 0.09 0.11 0.04 -0.04 3.26 3.46 1smpA1 HIS 176 HB3 0.13 0.08 0.15 -0.04 3.20 3.51 1smpA1 HIS 176 HD2 0.21 -0.03 -0.37 -0.04 6.97 6.74 1smpA1 HIS 176 HE1 0.22 0.10 -0.24 -0.04 7.75 7.79 1smpA1 GLU 177 H 0.39 0.71 -0.04 -0.55 8.60 9.12 1smpA1 GLU 177 HA 0.29 -0.00 0.40 -0.75 4.29 4.22 1smpA1 GLU 177 HB2 0.34 0.09 0.06 -0.04 2.09 2.54 1smpA1 GLU 177 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1smpA1 GLU 177 HG2 0.32 0.25 0.05 -0.04 2.34 2.92 1smpA1 GLU 177 HG3 -0.03 -0.05 -0.05 -0.04 2.34 2.17 1smpA1 ILE 178 H 0.24 0.48 -0.42 -0.55 8.25 8.01 1smpA1 ILE 178 HA -0.06 0.02 0.37 -0.75 4.18 3.75 1smpA1 ILE 178 HB 0.33 0.13 0.05 -0.04 1.89 2.36 1smpA1 ILE 178 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.36 1smpA1 ILE 178 HG13 0.27 0.25 0.05 -0.04 1.21 1.74 1smpA1 ILE 178 HG23 -0.19 -0.02 -0.13 -0.04 0.93 0.54 1smpA1 ILE 178 HD13 0.27 -0.05 -0.13 -0.04 0.88 0.92 1smpA1 GLY 179 H 0.04 0.38 -0.38 -0.55 8.43 7.92 1smpA1 GLY 179 HA2 -1.00 0.00 0.35 -0.51 4.01 2.85 1smpA1 GLY 179 HA3 -0.26 0.03 0.28 -0.51 4.01 3.55 1smpA1 HIS 180 H -0.18 0.36 -0.23 -0.55 8.41 7.82 1smpA1 HIS 180 HA -0.10 0.37 0.43 -0.75 4.63 4.56 1smpA1 HIS 180 HB2 -0.05 0.15 0.09 -0.04 3.26 3.42 1smpA1 HIS 180 HB3 -0.08 -0.07 -0.21 -0.04 3.20 2.79 1smpA1 HIS 180 HD2 0.12 -0.09 -0.08 -0.04 6.97 6.88 1smpA1 HIS 180 HE1 -0.36 -0.18 -0.07 -0.04 7.75 7.10 1smpA1 ALA 181 H 0.03 0.46 -0.18 -0.55 8.40 8.16 1smpA1 ALA 181 HA 0.11 0.11 0.38 -0.75 4.34 4.18 1smpA1 ALA 181 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1smpA1 LEU 182 H -0.05 0.33 -0.65 -0.55 8.37 7.46 1smpA1 LEU 182 HA 0.47 0.04 0.75 -0.75 4.35 4.86 1smpA1 LEU 182 HB2 -0.29 0.12 0.12 -0.04 1.64 1.55 1smpA1 LEU 182 HB3 0.09 -0.08 0.04 -0.04 1.64 1.65 1smpA1 LEU 182 HG -0.12 0.10 -0.08 -0.04 1.64 1.50 1smpA1 LEU 182 HD13 -0.55 -0.03 -0.10 -0.04 0.93 0.20 1smpA1 LEU 182 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 1smpA1 GLY 183 H -0.00 0.34 -0.01 -0.55 8.43 8.22 1smpA1 GLY 183 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.75 1smpA1 GLY 183 HA3 -0.00 0.22 1.03 -0.51 4.01 4.75 1smpA1 LEU 184 H -0.07 0.45 0.17 -0.55 8.37 8.36 1smpA1 LEU 184 HA -0.03 0.18 0.64 -0.75 4.35 4.39 1smpA1 LEU 184 HB2 -0.16 -0.12 -0.24 -0.04 1.64 1.09 1smpA1 LEU 184 HB3 -0.03 0.03 -0.03 -0.04 1.64 1.57 1smpA1 LEU 184 HG -0.21 0.10 -0.05 -0.04 1.64 1.45 1smpA1 LEU 184 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.89 1smpA1 LEU 184 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.55 1smpA1 SER 185 H -0.02 0.60 0.33 -0.55 8.46 8.82 1smpA1 SER 185 HA 0.07 0.10 0.83 -0.75 4.49 4.74 1smpA1 SER 185 HB2 -0.10 0.15 0.09 -0.04 3.95 4.05 1smpA1 SER 185 HB3 -0.12 -0.10 0.18 -0.04 3.93 3.85 1smpA1 HIS 186 H -0.14 0.10 0.21 -0.55 8.41 8.03 1smpA1 HIS 186 HA -0.03 0.20 0.57 -0.75 4.63 4.63 1smpA1 HIS 186 HB2 -0.44 0.20 0.24 -0.04 3.26 3.22 1smpA1 HIS 186 HB3 -0.53 -0.15 0.13 -0.04 3.20 2.61 1smpA1 HIS 186 HD2 0.15 0.08 -0.02 -0.04 6.97 7.14 1smpA1 HIS 186 HE1 0.17 -0.18 0.13 -0.04 7.75 7.83 1smpA1 PRO 187 HA 0.30 0.17 0.30 -0.51 4.44 4.69 1smpA1 PRO 187 HB2 0.13 -0.06 -0.06 -0.04 2.28 2.24 1smpA1 PRO 187 HB3 0.46 0.01 0.02 -0.04 2.02 2.47 1smpA1 PRO 187 HG2 0.20 -0.08 -0.11 -0.04 2.03 1.99 1smpA1 PRO 187 HG3 0.22 0.07 -0.08 -0.04 2.03 2.20 1smpA1 PRO 187 HD2 0.20 -0.02 -0.00 -0.04 3.68 3.82 1smpA1 PRO 187 HD3 0.16 0.26 -0.20 -0.04 3.65 3.83 1smpA1 GLY 188 H -0.16 0.12 -0.55 -0.55 8.43 7.30 1smpA1 GLY 188 HA2 0.31 0.17 0.70 -0.51 4.01 4.67 1smpA1 GLY 188 HA3 0.19 -0.04 0.21 -0.51 4.01 3.86 1smpA1 ASP 189 H 0.10 0.22 0.05 -0.55 8.40 8.22 1smpA1 ASP 189 HA -0.11 0.19 0.86 -0.75 4.63 4.82 1smpA1 ASP 189 HB2 0.07 0.02 0.21 -0.04 2.71 2.97 1smpA1 ASP 189 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1smpA1 TYR 190 H -0.38 0.47 0.10 -0.55 8.29 7.93 1smpA1 TYR 190 HA 0.10 0.16 0.52 -0.75 4.56 4.59 1smpA1 TYR 190 HB2 0.20 -0.03 -0.00 -0.04 3.06 3.18 1smpA1 TYR 190 HB3 0.18 0.10 -0.08 -0.04 2.98 3.14 1smpA1 TYR 190 HD2 -0.25 0.08 -0.44 -0.04 7.15 6.49 1smpA1 TYR 190 HE2 -0.63 0.02 -0.14 -0.04 6.85 6.06 1smpA1 ASN 191 H 0.30 0.35 0.14 -0.55 8.53 8.77 1smpA1 ASN 191 HA 0.39 0.10 0.68 -0.75 4.76 5.17 1smpA1 ASN 191 HB2 0.10 0.02 -0.27 -0.04 2.88 2.68 1smpA1 ASN 191 HB3 0.12 0.00 -0.04 -0.04 2.79 2.83 1smpA1 ASN 191 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.00 1smpA1 ASN 191 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 1smpA1 ALA 192 H 0.50 0.15 0.14 -0.55 8.40 8.64 1smpA1 ALA 192 HA 0.28 0.04 0.38 -0.75 4.34 4.28 1smpA1 ALA 192 HB3 0.08 0.02 0.13 -0.04 1.41 1.61 1smpA1 GLY 193 H 0.13 0.16 0.16 -0.55 8.43 8.32 1smpA1 GLY 193 HA2 0.07 0.03 0.39 -0.51 4.01 4.00 1smpA1 GLY 193 HA3 0.06 0.07 0.38 -0.51 4.01 4.01 1smpA1 GLU 194 H 0.13 0.41 -0.74 -0.55 8.60 7.84 1smpA1 GLU 194 HA 0.05 0.08 0.69 -0.75 4.29 4.36 1smpA1 GLU 194 HB2 0.11 0.06 0.11 -0.04 2.09 2.33 1smpA1 GLU 194 HB3 0.07 -0.03 0.09 -0.04 1.99 2.08 1smpA1 GLU 194 HG2 0.04 0.06 -0.10 -0.04 2.34 2.30 1smpA1 GLU 194 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.27 1smpA1 GLY 195 H 0.05 0.42 0.06 -0.55 8.43 8.42 1smpA1 GLY 195 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 1smpA1 GLY 195 HA3 0.06 0.06 0.46 -0.51 4.01 4.08 1smpA1 ASN 196 H 0.06 0.14 0.02 -0.55 8.53 8.20 1smpA1 ASN 196 HA 0.09 0.21 0.83 -0.75 4.76 5.12 1smpA1 ASN 196 HB2 0.04 0.01 -0.01 -0.04 2.88 2.88 1smpA1 ASN 196 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 1smpA1 ASN 196 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1smpA1 ASN 196 HD22 0.00 -0.01 0.05 -0.04 7.74 7.75 1smpA1 PRO 197 HA 0.10 0.09 0.67 -0.51 4.44 4.79 1smpA1 PRO 197 HB2 0.43 -0.02 -0.06 -0.04 2.28 2.59 1smpA1 PRO 197 HB3 0.28 0.07 0.07 -0.04 2.02 2.40 1smpA1 PRO 197 HG2 0.42 -0.04 -0.03 -0.04 2.03 2.35 1smpA1 PRO 197 HG3 0.34 0.09 -0.14 -0.04 2.03 2.28 1smpA1 PRO 197 HD2 0.17 0.12 -0.06 -0.04 3.68 3.88 1smpA1 PRO 197 HD3 0.17 0.28 -0.55 -0.04 3.65 3.51 1smpA1 THR 198 H -0.18 0.21 0.20 -0.55 8.28 7.96 1smpA1 THR 198 HA -0.74 0.22 0.57 -0.75 4.39 3.68 1smpA1 THR 198 HB -0.32 -0.09 0.18 -0.04 4.32 4.05 1smpA1 THR 198 HG23 -0.07 0.07 -0.24 -0.04 1.22 0.95 1smpA1 TYR 199 H -0.89 0.20 0.12 -0.55 8.29 7.16 1smpA1 TYR 199 HA -1.86 0.08 0.39 -0.75 4.56 2.41 1smpA1 TYR 199 HB2 -0.63 -0.06 0.13 -0.04 3.06 2.46 1smpA1 TYR 199 HB3 -0.44 0.02 0.09 -0.04 2.98 2.61 1smpA1 TYR 199 HD2 -0.24 -0.02 0.02 -0.04 7.15 6.86 1smpA1 TYR 199 HE2 -0.05 0.08 -0.04 -0.04 6.85 6.80 1smpA1 ASN 200 H -0.39 -0.02 -0.48 -0.55 8.53 7.10 1smpA1 ASN 200 HA -0.35 0.15 0.38 -0.75 4.76 4.19 1smpA1 ASN 200 HB2 -0.18 -0.03 -0.03 -0.04 2.88 2.60 1smpA1 ASN 200 HB3 -0.15 0.07 0.05 -0.04 2.79 2.72 1smpA1 ASN 200 HD21 -0.09 0.01 -0.00 -0.04 7.03 6.91 1smpA1 ASN 200 HD22 -0.12 0.02 -0.00 -0.04 7.74 7.59 1smpA1 ASP 201 H -0.34 0.49 -0.36 -0.55 8.40 7.65 1smpA1 ASP 201 HA -0.06 0.19 0.69 -0.75 4.63 4.69 1smpA1 ASP 201 HB2 0.08 0.00 0.02 -0.04 2.71 2.77 1smpA1 ASP 201 HB3 0.12 0.06 0.13 -0.04 2.70 2.97 1smpA1 VAL 202 H -0.32 0.34 -0.40 -0.55 8.24 7.31 1smpA1 VAL 202 HA 0.15 -0.03 0.42 -0.75 4.13 3.92 1smpA1 VAL 202 HB -0.15 -0.10 0.08 -0.04 2.12 1.92 1smpA1 VAL 202 HG13 -0.02 0.02 0.04 -0.04 0.97 0.98 1smpA1 VAL 202 HG23 -0.55 0.04 -0.20 -0.04 0.95 0.19 1smpA1 THR 203 H -0.01 0.07 0.17 -0.55 8.28 7.96 1smpA1 THR 203 HA -0.09 0.18 0.72 -0.75 4.39 4.45 1smpA1 THR 203 HB -0.05 0.06 0.19 -0.04 4.32 4.48 1smpA1 THR 203 HG23 -0.49 -0.01 -0.07 -0.04 1.22 0.61 1smpA1 TYR 204 H -0.41 0.11 0.07 -0.55 8.29 7.50 1smpA1 TYR 204 HA -0.49 0.32 0.82 -0.75 4.56 4.47 1smpA1 TYR 204 HB2 -0.75 -0.13 0.04 -0.04 3.06 2.18 1smpA1 TYR 204 HB3 -2.25 0.08 -0.19 -0.04 2.98 0.57 1smpA1 TYR 204 HD2 -0.49 -0.10 -0.08 -0.04 7.15 6.43 1smpA1 TYR 204 HE2 0.14 0.17 -0.10 -0.04 6.85 7.03 1smpA1 ALA 205 H -0.10 0.73 0.10 -0.55 8.40 8.59 1smpA1 ALA 205 HA -0.08 0.14 0.31 -0.75 4.34 3.95 1smpA1 ALA 205 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.37 1smpA1 GLU 206 H -0.03 0.03 -0.23 -0.55 8.60 7.82 1smpA1 GLU 206 HA -0.33 0.15 0.41 -0.75 4.29 3.76 1smpA1 GLU 206 HB2 0.00 -0.03 0.01 -0.04 2.09 2.03 1smpA1 GLU 206 HB3 -1.12 -0.03 0.13 -0.04 1.99 0.92 1smpA1 GLU 206 HG2 -0.85 0.06 -0.01 -0.04 2.34 1.50 1smpA1 GLU 206 HG3 -0.80 0.06 -0.06 -0.04 2.34 1.51 1smpA1 ASP 207 H -0.26 0.39 -0.85 -0.55 8.40 7.14 1smpA1 ASP 207 HA -0.09 0.06 0.55 -0.75 4.63 4.40 1smpA1 ASP 207 HB2 -0.75 -0.01 0.02 -0.04 2.71 1.92 1smpA1 ASP 207 HB3 -0.04 0.13 0.15 -0.04 2.70 2.89 1smpA1 THR 208 H 0.22 0.46 -0.03 -0.55 8.28 8.38 1smpA1 THR 208 HA 0.24 0.16 0.52 -0.75 4.39 4.55 1smpA1 THR 208 HB 0.08 -0.02 -0.09 -0.04 4.32 4.25 1smpA1 THR 208 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.92 1smpA1 ARG 209 H 0.11 0.65 0.05 -0.55 8.46 8.72 1smpA1 ARG 209 HA 0.13 0.38 0.40 -0.75 4.34 4.50 1smpA1 ARG 209 HB2 0.08 -0.22 0.03 -0.04 1.90 1.76 1smpA1 ARG 209 HB3 0.11 -0.01 0.04 -0.04 1.80 1.91 1smpA1 ARG 209 HG2 0.15 0.14 -0.11 -0.04 1.67 1.81 1smpA1 ARG 209 HG3 0.11 0.09 -0.35 -0.04 1.67 1.48 1smpA1 ARG 209 HD2 0.22 -0.16 -0.13 -0.04 3.22 3.11 1smpA1 ARG 209 HD3 0.37 0.00 -0.08 -0.04 3.22 3.47 1smpA1 GLN 210 H 0.07 0.01 -0.47 -0.55 8.47 7.53 1smpA1 GLN 210 HA -0.11 0.14 0.50 -0.75 4.36 4.14 1smpA1 GLN 210 HB2 -0.19 -0.11 0.11 -0.04 2.15 1.92 1smpA1 GLN 210 HB3 -0.20 -0.02 0.03 -0.04 2.02 1.79 1smpA1 GLN 210 HG2 -1.20 0.02 -0.16 -0.04 2.40 1.01 1smpA1 GLN 210 HG3 -0.49 0.22 0.12 -0.04 2.39 2.19 1smpA1 GLN 210 HE21 -0.35 0.13 -0.35 -0.04 6.97 6.36 1smpA1 GLN 210 HE22 -0.26 -0.05 0.01 -0.04 7.69 7.36 1smpA1 PHE 211 H 0.29 0.25 -0.15 -0.55 8.34 8.17 1smpA1 PHE 211 HA 0.19 0.18 0.87 -0.75 4.62 5.11 1smpA1 PHE 211 HB2 0.13 0.27 0.17 -0.04 3.15 3.68 1smpA1 PHE 211 HB3 0.19 -0.13 0.06 -0.04 3.06 3.14 1smpA1 PHE 211 HD2 0.11 -0.09 -0.02 -0.04 7.28 7.25 1smpA1 PHE 211 HE2 -0.03 0.05 -0.05 -0.04 7.38 7.30 1smpA1 PHE 211 HZ -0.37 0.08 -0.06 -0.04 7.32 6.94 1smpA1 SER 212 H 0.23 0.50 0.11 -0.55 8.46 8.75 1smpA1 SER 212 HA 0.18 -0.03 0.63 -0.75 4.49 4.51 1smpA1 SER 212 HB2 0.25 0.08 -0.19 -0.04 3.95 4.05 1smpA1 SER 212 HB3 0.23 0.06 -0.01 -0.04 3.93 4.17 1smpA1 LEU 213 H 0.14 0.12 0.08 -0.55 8.37 8.16 1smpA1 LEU 213 HA 0.17 0.20 0.72 -0.75 4.35 4.69 1smpA1 LEU 213 HB2 0.16 0.09 0.05 -0.04 1.64 1.89 1smpA1 LEU 213 HB3 0.10 0.03 -0.03 -0.04 1.64 1.70 1smpA1 LEU 213 HG 0.02 -0.23 -0.07 -0.04 1.64 1.32 1smpA1 LEU 213 HD13 0.20 0.01 -0.30 -0.04 0.93 0.80 1smpA1 LEU 213 HD23 -0.05 0.03 -0.45 -0.04 0.89 0.38 1smpA1 MET 214 H 0.18 -0.07 -0.33 -0.55 8.47 7.70 1smpA1 MET 214 HA -0.09 0.18 0.54 -0.75 4.52 4.40 1smpA1 MET 214 HB2 0.13 -0.09 -0.03 -0.04 2.15 2.12 1smpA1 MET 214 HB3 0.02 0.15 0.04 -0.04 2.03 2.21 1smpA1 MET 214 HG2 0.16 -0.19 -0.05 -0.04 2.63 2.50 1smpA1 MET 214 HG3 0.03 0.14 -0.07 -0.04 2.56 2.62 1smpA1 MET 214 HE3 -0.83 0.04 -0.20 -0.04 2.10 1.06 1smpA1 SER 215 H 0.18 0.10 -0.54 -0.55 8.46 7.66 1smpA1 SER 215 HA 0.11 0.10 0.50 -0.75 4.49 4.45 1smpA1 SER 215 HB2 0.17 -0.02 -0.15 -0.04 3.95 3.90 1smpA1 SER 215 HB3 0.15 0.27 -0.28 -0.04 3.93 4.02 1smpA1 TYR 216 H -0.66 0.11 0.03 -0.55 8.29 7.22 1smpA1 TYR 216 HA -0.41 0.24 0.63 -0.75 4.56 4.27 1smpA1 TYR 216 HB2 -2.54 -0.03 -0.06 -0.04 3.06 0.39 1smpA1 TYR 216 HB3 -1.60 -0.01 -0.08 -0.04 2.98 1.24 1smpA1 TYR 216 HD2 -0.42 0.05 -0.33 -0.04 7.15 6.41 1smpA1 TYR 216 HE2 -0.02 0.01 -0.18 -0.04 6.85 6.61 1smpA1 TRP 217 H -0.47 0.03 -0.13 -0.55 7.97 6.86 1smpA1 TRP 217 HA 0.03 0.20 0.83 -0.75 4.62 4.92 1smpA1 TRP 217 HB2 0.02 0.16 0.09 -0.04 3.23 3.46 1smpA1 TRP 217 HB3 -0.07 -0.03 0.06 -0.04 3.23 3.16 1smpA1 TRP 217 HD1 0.14 0.35 0.05 -0.04 7.22 7.73 1smpA1 TRP 217 HE1 -0.72 0.05 -0.17 -0.04 10.20 9.32 1smpA1 TRP 217 HE3 0.01 0.01 -0.14 -0.04 7.59 7.43 1smpA1 TRP 217 HZ2 -0.93 0.04 -0.32 -0.04 7.44 6.19 1smpA1 TRP 217 HZ3 0.01 0.09 -0.11 -0.04 7.13 7.07 1smpA1 TRP 217 HH2 -0.02 0.18 -0.48 -0.04 7.19 6.83 1smpA1 SER 218 H 0.21 0.17 0.17 -0.55 8.46 8.47 1smpA1 SER 218 HA 0.07 0.08 0.30 -0.75 4.49 4.19 1smpA1 SER 218 HB2 0.06 0.14 0.16 -0.04 3.95 4.27 1smpA1 SER 218 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1smpA1 GLU 219 H 0.00 0.23 0.15 -0.55 8.60 8.45 1smpA1 GLU 219 HA -0.01 -0.05 0.46 -0.75 4.29 3.95 1smpA1 GLU 219 HB2 -0.09 0.08 0.00 -0.04 2.09 2.04 1smpA1 GLU 219 HB3 -0.03 0.07 -0.09 -0.04 1.99 1.90 1smpA1 GLU 219 HG2 -0.06 0.17 -0.54 -0.04 2.34 1.87 1smpA1 GLU 219 HG3 -0.08 0.06 -0.27 -0.04 2.34 2.01 1smpA1 THR 220 H -0.04 0.01 -0.34 -0.55 8.28 7.36 1smpA1 THR 220 HA -0.04 0.38 0.36 -0.75 4.39 4.33 1smpA1 THR 220 HB -0.04 0.09 0.07 -0.04 4.32 4.39 1smpA1 THR 220 HG23 -0.04 0.02 0.04 -0.04 1.22 1.20 1smpA1 ASN 221 H -0.12 0.37 -0.47 -0.55 8.53 7.77 1smpA1 ASN 221 HA -0.17 0.08 0.39 -0.75 4.76 4.30 1smpA1 ASN 221 HB2 -0.45 0.09 0.02 -0.04 2.88 2.49 1smpA1 ASN 221 HB3 -0.92 0.06 -0.03 -0.04 2.79 1.87 1smpA1 ASN 221 HD21 -0.14 -0.12 0.06 -0.04 7.03 6.78 1smpA1 ASN 221 HD22 -0.24 0.15 -0.03 -0.04 7.74 7.58 1smpA1 THR 222 H -0.05 0.22 -0.27 -0.55 8.28 7.62 1smpA1 THR 222 HA 0.05 0.23 0.86 -0.75 4.39 4.77 1smpA1 THR 222 HB 0.13 0.01 0.07 -0.04 4.32 4.49 1smpA1 THR 222 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.13 1smpA1 GLY 223 H -0.02 0.19 -0.30 -0.55 8.43 7.75 1smpA1 GLY 223 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1smpA1 GLY 223 HA3 0.08 0.17 0.77 -0.51 4.01 4.51 1smpA1 GLY 224 H -0.08 0.22 -0.09 -0.55 8.43 7.93 1smpA1 GLY 224 HA2 -0.07 0.14 0.29 -0.51 4.01 3.85 1smpA1 GLY 224 HA3 -0.14 -0.02 0.19 -0.51 4.01 3.52 1smpA1 ASP 225 H -0.06 0.66 0.08 -0.55 8.40 8.53 1smpA1 ASP 225 HA -0.06 -0.03 0.45 -0.75 4.63 4.24 1smpA1 ASP 225 HB2 -0.03 0.22 -0.09 -0.04 2.71 2.77 1smpA1 ASP 225 HB3 -0.03 -0.04 0.16 -0.04 2.70 2.74 1smpA1 ASN 226 H -0.09 0.11 0.08 -0.55 8.53 8.08 1smpA1 ASN 226 HA -0.06 0.28 0.90 -0.75 4.76 5.13 1smpA1 ASN 226 HB2 -0.14 -0.01 0.11 -0.04 2.88 2.80 1smpA1 ASN 226 HB3 -0.07 0.05 0.10 -0.04 2.79 2.83 1smpA1 ASN 226 HD21 -0.05 0.12 -0.06 -0.04 7.03 7.00 1smpA1 ASN 226 HD22 -0.06 0.00 -0.03 -0.04 7.74 7.61 1smpA1 GLY 227 H -0.05 0.06 -0.23 -0.55 8.43 7.65 1smpA1 GLY 227 HA2 -0.05 0.05 0.27 -0.51 4.01 3.78 1smpA1 GLY 227 HA3 0.02 0.15 0.25 -0.51 4.01 3.92 1smpA1 GLY 228 H -0.18 -0.04 -0.36 -0.55 8.43 7.31 1smpA1 GLY 228 HA2 -0.22 -0.05 0.27 -0.51 4.01 3.50 1smpA1 GLY 228 HA3 -0.22 0.19 0.76 -0.51 4.01 4.23 1smpA1 HIS 229 H -0.17 0.37 -0.12 -0.55 8.41 7.93 1smpA1 HIS 229 HA -0.09 0.12 0.80 -0.75 4.63 4.71 1smpA1 HIS 229 HB2 -0.10 0.14 -0.01 -0.04 3.26 3.24 1smpA1 HIS 229 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.06 1smpA1 HIS 229 HD2 0.02 -0.06 0.01 -0.04 6.97 6.89 1smpA1 HIS 229 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1smpA1 TYR 230 H 0.20 0.23 0.07 -0.55 8.29 8.25 1smpA1 TYR 230 HA 0.07 0.09 0.81 -0.75 4.56 4.78 1smpA1 TYR 230 HB2 0.10 -0.05 -0.20 -0.04 3.06 2.87 1smpA1 TYR 230 HB3 0.10 0.12 -0.06 -0.04 2.98 3.11 1smpA1 TYR 230 HD2 0.11 -0.03 -0.12 -0.04 7.15 7.07 1smpA1 TYR 230 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 1smpA1 ALA 231 H 0.10 0.10 0.07 -0.55 8.40 8.12 1smpA1 ALA 231 HA 0.05 0.08 0.44 -0.75 4.34 4.15 1smpA1 ALA 231 HB3 0.03 0.02 0.02 -0.04 1.41 1.43 1smpA1 ALA 232 H -0.01 0.13 0.23 -0.55 8.40 8.19 1smpA1 ALA 232 HA -0.05 0.18 0.74 -0.75 4.34 4.45 1smpA1 ALA 232 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1smpA1 ALA 233 H -0.27 0.05 0.06 -0.55 8.40 7.69 1smpA1 ALA 233 HA -0.54 0.27 0.89 -0.75 4.34 4.22 1smpA1 ALA 233 HB3 -1.11 0.01 0.02 -0.04 1.41 0.29 1smpA1 PRO 234 HA -0.29 -0.13 0.40 -0.51 4.44 3.90 1smpA1 PRO 234 HB2 -0.27 0.04 -0.09 -0.04 2.28 1.92 1smpA1 PRO 234 HB3 -0.93 0.01 -0.01 -0.04 2.02 1.05 1smpA1 PRO 234 HG2 -0.43 0.10 0.05 -0.04 2.03 1.71 1smpA1 PRO 234 HG3 -1.29 0.10 -0.07 -0.04 2.03 0.73 1smpA1 PRO 234 HD2 -0.73 0.07 0.13 -0.04 3.68 3.12 1smpA1 PRO 234 HD3 -1.36 0.16 0.02 -0.04 3.65 2.43 1smpA1 LEU 235 H -0.01 -0.09 0.13 -0.55 8.37 7.86 1smpA1 LEU 235 HA 0.04 0.20 0.56 -0.75 4.35 4.39 1smpA1 LEU 235 HB2 0.10 -0.18 -0.26 -0.04 1.64 1.26 1smpA1 LEU 235 HB3 0.09 0.04 -0.11 -0.04 1.64 1.62 1smpA1 LEU 235 HG 0.02 0.06 -0.12 -0.04 1.64 1.56 1smpA1 LEU 235 HD13 0.07 -0.03 -0.29 -0.04 0.93 0.63 1smpA1 LEU 235 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 1smpA1 LEU 236 H 0.08 0.23 0.07 -0.55 8.37 8.20 1smpA1 LEU 236 HA 0.09 0.06 0.29 -0.75 4.35 4.04 1smpA1 LEU 236 HB2 -0.01 0.05 0.09 -0.04 1.64 1.74 1smpA1 LEU 236 HB3 0.23 0.00 0.17 -0.04 1.64 2.00 1smpA1 LEU 236 HG 0.16 -0.06 -0.12 -0.04 1.64 1.58 1smpA1 LEU 236 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1smpA1 LEU 236 HD23 0.00 0.03 -0.05 -0.04 0.89 0.84 1smpA1 ASP 237 H 0.26 0.55 0.08 -0.55 8.40 8.74 1smpA1 ASP 237 HA 0.17 0.06 0.46 -0.75 4.63 4.57 1smpA1 ASP 237 HB2 0.29 0.09 -0.04 -0.04 2.71 3.01 1smpA1 ASP 237 HB3 0.24 0.00 -0.08 -0.04 2.70 2.82 1smpA1 ASP 238 H 0.16 0.17 -0.34 -0.55 8.40 7.84 1smpA1 ASP 238 HA 0.22 0.07 0.34 -0.75 4.63 4.51 1smpA1 ASP 238 HB2 0.06 0.21 0.08 -0.04 2.71 3.02 1smpA1 ASP 238 HB3 0.20 0.09 -0.01 -0.04 2.70 2.94 1smpA1 ILE 239 H 0.10 0.57 -0.19 -0.55 8.25 8.18 1smpA1 ILE 239 HA 0.06 0.05 0.30 -0.75 4.18 3.84 1smpA1 ILE 239 HB 0.08 0.10 0.07 -0.04 1.89 2.10 1smpA1 ILE 239 HG12 0.00 -0.00 -0.07 -0.04 1.49 1.38 1smpA1 ILE 239 HG13 0.04 0.13 -0.23 -0.04 1.21 1.11 1smpA1 ILE 239 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.69 1smpA1 ILE 239 HD13 0.16 0.01 -0.20 -0.04 0.88 0.81 1smpA1 ALA 240 H 0.09 0.31 -0.26 -0.55 8.40 7.99 1smpA1 ALA 240 HA 0.03 0.04 0.34 -0.75 4.34 4.00 1smpA1 ALA 240 HB3 0.06 0.00 0.06 -0.04 1.41 1.50 1smpA1 ALA 241 H 0.11 0.46 -0.16 -0.55 8.40 8.26 1smpA1 ALA 241 HA 0.05 0.12 0.41 -0.75 4.34 4.16 1smpA1 ALA 241 HB3 0.11 0.00 0.12 -0.04 1.41 1.60 1smpA1 ILE 242 H 0.17 0.63 -0.04 -0.55 8.25 8.46 1smpA1 ILE 242 HA 0.07 0.06 0.26 -0.75 4.18 3.82 1smpA1 ILE 242 HB 0.40 -0.01 0.05 -0.04 1.89 2.29 1smpA1 ILE 242 HG12 0.39 0.01 -0.05 -0.04 1.49 1.79 1smpA1 ILE 242 HG13 0.28 -0.03 -0.05 -0.04 1.21 1.37 1smpA1 ILE 242 HG23 0.25 0.02 -0.11 -0.04 0.93 1.05 1smpA1 ILE 242 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1smpA1 GLN 243 H 0.03 0.56 -0.26 -0.55 8.47 8.26 1smpA1 GLN 243 HA -0.02 0.17 0.21 -0.75 4.36 3.97 1smpA1 GLN 243 HB2 -0.05 0.04 0.03 -0.04 2.15 2.12 1smpA1 GLN 243 HB3 -0.09 -0.13 -0.11 -0.04 2.02 1.65 1smpA1 GLN 243 HG2 -0.27 0.12 -0.12 -0.04 2.40 2.09 1smpA1 GLN 243 HG3 -0.18 0.26 0.03 -0.04 2.39 2.47 1smpA1 GLN 243 HE21 -3.04 -0.06 0.02 -0.04 6.97 3.85 1smpA1 GLN 243 HE22 -1.29 0.35 0.15 -0.04 7.69 6.86 1smpA1 HIS 244 H 0.06 0.42 -0.41 -0.55 8.41 7.93 1smpA1 HIS 244 HA -0.09 -0.01 0.40 -0.75 4.63 4.17 1smpA1 HIS 244 HB2 -0.12 -0.04 0.07 -0.04 3.26 3.13 1smpA1 HIS 244 HB3 -0.17 0.28 0.14 -0.04 3.20 3.41 1smpA1 HIS 244 HD2 -0.15 -0.03 0.02 -0.04 6.97 6.76 1smpA1 HIS 244 HE1 -1.20 0.01 -0.05 -0.04 7.75 6.47 1smpA1 LEU 245 H -0.15 0.32 -0.20 -0.55 8.37 7.79 1smpA1 LEU 245 HA -0.39 0.02 0.53 -0.75 4.35 3.76 1smpA1 LEU 245 HB2 -0.43 0.06 0.13 -0.04 1.64 1.35 1smpA1 LEU 245 HB3 -1.00 -0.01 0.03 -0.04 1.64 0.62 1smpA1 LEU 245 HG -0.15 0.13 -0.02 -0.04 1.64 1.56 1smpA1 LEU 245 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 1smpA1 LEU 245 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.52 1smpA1 TYR 246 H -0.04 0.50 -0.01 -0.55 8.29 8.18 1smpA1 TYR 246 HA 0.01 0.35 0.94 -0.75 4.56 5.10 1smpA1 TYR 246 HB2 -0.00 -0.06 -0.07 -0.04 3.06 2.89 1smpA1 TYR 246 HB3 -0.01 0.05 0.10 -0.04 2.98 3.08 1smpA1 TYR 246 HD2 0.03 0.17 -0.06 -0.04 7.15 7.25 1smpA1 TYR 246 HE2 0.09 -0.06 0.00 -0.04 6.85 6.84 1smpA1 GLY 247 H 0.01 0.36 -0.15 -0.55 8.43 8.10 1smpA1 GLY 247 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 1smpA1 GLY 247 HA3 0.05 0.16 0.52 -0.51 4.01 4.23 1smpA1 ALA 248 H 0.02 0.09 0.17 -0.55 8.40 8.13 1smpA1 ALA 248 HA -0.26 0.25 0.72 -0.75 4.34 4.30 1smpA1 ALA 248 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1smpA1 ASN 249 H -0.21 0.67 0.11 -0.55 8.53 8.55 1smpA1 ASN 249 HA 0.13 0.06 0.51 -0.75 4.76 4.70 1smpA1 ASN 249 HB2 0.05 0.08 -0.58 -0.04 2.88 2.38 1smpA1 ASN 249 HB3 0.24 0.16 0.05 -0.04 2.79 3.19 1smpA1 ASN 249 HD21 0.11 -0.16 -0.02 -0.04 7.03 6.91 1smpA1 ASN 249 HD22 0.11 0.61 0.06 -0.04 7.74 8.48 1smpA1 LEU 250 H 0.19 0.30 0.13 -0.55 8.37 8.44 1smpA1 LEU 250 HA 0.33 0.16 0.46 -0.75 4.35 4.53 1smpA1 LEU 250 HB2 0.13 -0.01 0.09 -0.04 1.64 1.80 1smpA1 LEU 250 HB3 0.12 0.02 0.19 -0.04 1.64 1.93 1smpA1 LEU 250 HG 0.19 0.17 -0.01 -0.04 1.64 1.94 1smpA1 LEU 250 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1smpA1 LEU 250 HD23 0.35 0.00 -0.12 -0.04 0.89 1.08 1smpA1 SER 251 H 0.19 0.10 -0.58 -0.55 8.46 7.63 1smpA1 SER 251 HA 0.08 0.20 0.81 -0.75 4.49 4.83 1smpA1 SER 251 HB2 0.10 0.06 -0.09 -0.04 3.95 3.98 1smpA1 SER 251 HB3 0.07 -0.04 0.07 -0.04 3.93 3.99 1smpA1 THR 252 H 0.26 0.33 -0.15 -0.55 8.28 8.17 1smpA1 THR 252 HA 0.12 0.03 0.66 -0.75 4.39 4.45 1smpA1 THR 252 HB 0.47 0.07 0.11 -0.04 4.32 4.93 1smpA1 THR 252 HG23 0.24 -0.03 -0.08 -0.04 1.22 1.31 1smpA1 ARG 253 H 0.05 0.16 0.20 -0.55 8.46 8.32 1smpA1 ARG 253 HA -0.01 -0.02 0.37 -0.75 4.34 3.92 1smpA1 ARG 253 HB2 0.01 0.07 -0.09 -0.04 1.90 1.85 1smpA1 ARG 253 HB3 -0.03 0.00 0.18 -0.04 1.80 1.91 1smpA1 ARG 253 HG2 -0.06 0.03 0.09 -0.04 1.67 1.68 1smpA1 ARG 253 HG3 0.02 -0.00 0.08 -0.04 1.67 1.73 1smpA1 ARG 253 HD2 -0.16 -0.06 -0.00 -0.04 3.22 2.96 1smpA1 ARG 253 HD3 -0.11 -0.02 0.04 -0.04 3.22 3.08 1smpA1 THR 254 H 0.00 0.15 -0.22 -0.55 8.28 7.67 1smpA1 THR 254 HA -0.04 0.13 0.43 -0.75 4.39 4.16 1smpA1 THR 254 HB -0.00 -0.05 -0.00 -0.04 4.32 4.23 1smpA1 THR 254 HG23 0.01 0.02 -0.34 -0.04 1.22 0.87 1smpA1 GLY 255 H -0.02 -0.07 -0.53 -0.55 8.43 7.27 1smpA1 GLY 255 HA2 -0.02 0.14 0.66 -0.51 4.01 4.28 1smpA1 GLY 255 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 1smpA1 ASP 256 H -0.03 0.12 0.10 -0.55 8.40 8.05 1smpA1 ASP 256 HA -0.02 0.03 0.50 -0.75 4.63 4.39 1smpA1 ASP 256 HB2 -0.03 -0.05 0.24 -0.04 2.71 2.83 1smpA1 ASP 256 HB3 -0.02 0.17 0.11 -0.04 2.70 2.92 1smpA1 THR 257 H -0.01 0.23 0.04 -0.55 8.28 7.99 1smpA1 THR 257 HA -0.13 0.15 0.81 -0.75 4.39 4.46 1smpA1 THR 257 HB -0.05 -0.05 -0.04 -0.04 4.32 4.14 1smpA1 THR 257 HG23 -0.48 0.02 -0.14 -0.04 1.22 0.58 1smpA1 VAL 258 H -0.21 0.11 0.19 -0.55 8.24 7.78 1smpA1 VAL 258 HA 0.01 0.20 1.01 -0.75 4.13 4.61 1smpA1 VAL 258 HB -0.10 -0.05 0.15 -0.04 2.12 2.08 1smpA1 VAL 258 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 1smpA1 VAL 258 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.77 1smpA1 TYR 259 H 0.22 0.68 0.41 -0.55 8.29 9.05 1smpA1 TYR 259 HA -0.14 0.16 0.93 -0.75 4.56 4.76 1smpA1 TYR 259 HB2 0.05 -0.05 0.09 -0.04 3.06 3.11 1smpA1 TYR 259 HB3 -0.24 0.02 0.04 -0.04 2.98 2.75 1smpA1 TYR 259 HD2 -0.16 0.05 -0.08 -0.04 7.15 6.92 1smpA1 TYR 259 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 1smpA1 GLY 260 H -0.03 0.73 0.31 -0.55 8.43 8.90 1smpA1 GLY 260 HA2 0.15 -0.03 0.22 -0.51 4.01 3.84 1smpA1 GLY 260 HA3 0.22 0.19 0.78 -0.51 4.01 4.69 1smpA1 PHE 261 H 0.29 0.64 0.30 -0.55 8.34 9.02 1smpA1 PHE 261 HA -0.05 0.25 0.68 -0.75 4.62 4.75 1smpA1 PHE 261 HB2 -0.05 -0.02 0.01 -0.04 3.15 3.05 1smpA1 PHE 261 HB3 -0.07 0.01 0.01 -0.04 3.06 2.98 1smpA1 PHE 261 HD2 -0.04 0.17 -0.02 -0.04 7.28 7.35 1smpA1 PHE 261 HE2 -0.68 -0.00 -0.34 -0.04 7.38 6.31 1smpA1 PHE 261 HZ -0.83 0.10 -0.55 -0.04 7.32 6.00 1smpA1 ASN 262 H 0.07 0.16 0.19 -0.55 8.53 8.40 1smpA1 ASN 262 HA -0.01 0.03 0.31 -0.75 4.76 4.33 1smpA1 ASN 262 HB2 0.00 0.12 -0.05 -0.04 2.88 2.91 1smpA1 ASN 262 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1smpA1 ASN 262 HD21 0.02 -0.00 -0.01 -0.04 7.03 6.99 1smpA1 ASN 262 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1smpA1 SER 263 H -0.07 0.06 -0.30 -0.55 8.46 7.61 1smpA1 SER 263 HA -0.12 0.18 0.24 -0.75 4.49 4.03 1smpA1 SER 263 HB2 -0.14 0.12 -0.04 -0.04 3.95 3.85 1smpA1 SER 263 HB3 -0.15 -0.10 0.05 -0.04 3.93 3.68 1smpA1 ASN 264 H -0.19 0.30 0.25 -0.55 8.53 8.35 1smpA1 ASN 264 HA -0.10 0.16 0.79 -0.75 4.76 4.85 1smpA1 ASN 264 HB2 -0.08 0.01 0.19 -0.04 2.88 2.95 1smpA1 ASN 264 HB3 -0.09 0.08 0.01 -0.04 2.79 2.76 1smpA1 ASN 264 HD21 -0.09 0.36 0.18 -0.04 7.03 7.44 1smpA1 ASN 264 HD22 -0.07 -0.04 0.09 -0.04 7.74 7.68 1smpA1 THR 265 H -0.21 0.07 -0.09 -0.55 8.28 7.50 1smpA1 THR 265 HA -0.20 0.20 0.70 -0.75 4.39 4.33 1smpA1 THR 265 HB -0.29 0.03 0.01 -0.04 4.32 4.04 1smpA1 THR 265 HG23 -0.60 0.05 0.03 -0.04 1.22 0.65 1smpA1 GLY 266 H -0.15 0.06 -0.10 -0.55 8.43 7.69 1smpA1 GLY 266 HA2 -0.10 0.01 0.21 -0.51 4.01 3.62 1smpA1 GLY 266 HA3 -0.08 0.15 0.38 -0.51 4.01 3.94 1smpA1 ARG 267 H -0.24 0.10 -0.20 -0.55 8.46 7.56 1smpA1 ARG 267 HA -0.22 0.21 0.75 -0.75 4.34 4.33 1smpA1 ARG 267 HB2 -0.56 -0.08 -0.01 -0.04 1.90 1.21 1smpA1 ARG 267 HB3 -1.26 -0.08 -0.02 -0.04 1.80 0.41 1smpA1 ARG 267 HG2 -0.19 0.19 -0.47 -0.04 1.67 1.16 1smpA1 ARG 267 HG3 -0.23 0.03 -0.08 -0.04 1.67 1.35 1smpA1 ARG 267 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.11 1smpA1 ARG 267 HD3 -0.07 0.18 0.08 -0.04 3.22 3.37 1smpA1 ASP 268 H -0.11 0.24 0.07 -0.55 8.40 8.06 1smpA1 ASP 268 HA -0.11 0.11 0.36 -0.75 4.63 4.23 1smpA1 ASP 268 HB2 -0.00 0.06 0.05 -0.04 2.71 2.78 1smpA1 ASP 268 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 1smpA1 PHE 269 H -0.39 0.06 -0.19 -0.55 8.34 7.27 1smpA1 PHE 269 HA -0.01 0.21 0.56 -0.75 4.62 4.63 1smpA1 PHE 269 HB2 0.04 0.07 0.15 -0.04 3.15 3.36 1smpA1 PHE 269 HB3 0.00 -0.01 0.07 -0.04 3.06 3.09 1smpA1 PHE 269 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.15 1smpA1 PHE 269 HE2 -0.01 0.08 -0.01 -0.04 7.38 7.40 1smpA1 PHE 269 HZ -0.01 0.09 0.01 -0.04 7.32 7.37 1smpA1 LEU 270 H -0.63 0.16 -0.39 -0.55 8.37 6.97 1smpA1 LEU 270 HA -0.57 0.17 0.70 -0.75 4.35 3.90 1smpA1 LEU 270 HB2 -0.45 0.00 0.04 -0.04 1.64 1.19 1smpA1 LEU 270 HB3 -0.36 -0.04 0.18 -0.04 1.64 1.38 1smpA1 LEU 270 HG -0.85 -0.08 -0.11 -0.04 1.64 0.56 1smpA1 LEU 270 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 1smpA1 LEU 270 HD23 -0.36 0.03 -0.12 -0.04 0.89 0.40 1smpA1 SER 271 H -0.16 0.36 -0.37 -0.55 8.46 7.74 1smpA1 SER 271 HA -0.15 0.25 1.08 -0.75 4.49 4.92 1smpA1 SER 271 HB2 -0.14 0.03 -0.05 -0.04 3.95 3.74 1smpA1 SER 271 HB3 -0.14 0.00 0.04 -0.04 3.93 3.79 1smpA1 THR 272 H -0.27 0.57 0.19 -0.55 8.28 8.22 1smpA1 THR 272 HA -0.19 0.15 0.63 -0.75 4.39 4.22 1smpA1 THR 272 HB -0.21 0.18 -0.13 -0.04 4.32 4.12 1smpA1 THR 272 HG23 -1.11 -0.05 -0.26 -0.04 1.22 -0.24 1smpA1 THR 273 H -0.15 0.13 0.18 -0.55 8.28 7.89 1smpA1 THR 273 HA -0.02 0.19 0.93 -0.75 4.39 4.73 1smpA1 THR 273 HB 0.00 0.01 0.17 -0.04 4.32 4.47 1smpA1 THR 273 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1smpA1 SER 274 H -0.11 0.19 0.18 -0.55 8.46 8.18 1smpA1 SER 274 HA 0.18 0.21 0.60 -0.75 4.49 4.73 1smpA1 SER 274 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 1smpA1 SER 274 HB3 0.04 0.19 -0.15 -0.04 3.93 3.97 1smpA1 ASN 275 H 0.11 0.22 0.15 -0.55 8.53 8.46 1smpA1 ASN 275 HA 0.24 0.08 0.32 -0.75 4.76 4.64 1smpA1 ASN 275 HB2 0.09 0.25 0.21 -0.04 2.88 3.39 1smpA1 ASN 275 HB3 0.10 -0.03 0.13 -0.04 2.79 2.95 1smpA1 ASN 275 HD21 0.10 -0.01 -0.03 -0.04 7.03 7.05 1smpA1 ASN 275 HD22 0.09 0.02 -0.05 -0.04 7.74 7.75 1smpA1 SER 276 H 0.10 -0.01 -0.25 -0.55 8.46 7.75 1smpA1 SER 276 HA 0.10 0.16 0.41 -0.75 4.49 4.41 1smpA1 SER 276 HB2 0.05 -0.02 -0.03 -0.04 3.95 3.91 1smpA1 SER 276 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1smpA1 GLN 277 H 0.08 0.19 -0.48 -0.55 8.47 7.71 1smpA1 GLN 277 HA -0.01 0.14 0.74 -0.75 4.36 4.47 1smpA1 GLN 277 HB2 -0.01 -0.08 0.06 -0.04 2.15 2.07 1smpA1 GLN 277 HB3 -0.06 -0.14 0.26 -0.04 2.02 2.04 1smpA1 GLN 277 HG2 -0.05 0.19 -0.05 -0.04 2.40 2.45 1smpA1 GLN 277 HG3 -0.03 0.04 0.05 -0.04 2.39 2.40 1smpA1 GLN 277 HE21 -0.07 -0.06 -0.05 -0.04 6.97 6.75 1smpA1 GLN 277 HE22 -0.05 0.19 0.06 -0.04 7.69 7.84 1smpA1 LYS 278 H -0.12 0.18 0.06 -0.55 8.42 7.98 1smpA1 LYS 278 HA 0.05 0.08 0.53 -0.75 4.32 4.23 1smpA1 LYS 278 HB2 -0.27 -0.02 -0.14 -0.04 1.87 1.40 1smpA1 LYS 278 HB3 -0.18 0.03 0.02 -0.04 1.79 1.62 1smpA1 LYS 278 HG2 -0.23 -0.01 0.05 -0.04 1.46 1.22 1smpA1 LYS 278 HG3 -0.06 -0.02 -0.05 -0.04 1.46 1.29 1smpA1 LYS 278 HD2 0.05 -0.12 -0.43 -0.04 1.69 1.15 1smpA1 LYS 278 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1smpA1 LYS 278 HE2 -0.11 -0.03 0.01 -0.04 2.99 2.82 1smpA1 LYS 278 HE3 -0.17 -0.10 0.03 -0.04 2.99 2.70 1smpA1 VAL 279 H -0.05 0.10 0.08 -0.55 8.24 7.82 1smpA1 VAL 279 HA 0.05 0.26 0.86 -0.75 4.13 4.55 1smpA1 VAL 279 HB 0.43 0.05 -0.08 -0.04 2.12 2.48 1smpA1 VAL 279 HG13 0.11 0.03 -0.34 -0.04 0.97 0.73 1smpA1 VAL 279 HG23 0.08 -0.03 -0.13 -0.04 0.95 0.83 1smpA1 ILE 280 H 0.17 0.34 0.06 -0.55 8.25 8.28 1smpA1 ILE 280 HA -0.12 0.28 0.67 -0.75 4.18 4.26 1smpA1 ILE 280 HB 0.04 -0.10 0.08 -0.04 1.89 1.87 1smpA1 ILE 280 HG12 -0.07 0.03 -0.04 -0.04 1.49 1.37 1smpA1 ILE 280 HG13 -0.07 -0.03 -0.90 -0.04 1.21 0.17 1smpA1 ILE 280 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1smpA1 ILE 280 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.57 1smpA1 PHE 281 H -0.32 0.55 0.34 -0.55 8.34 8.36 1smpA1 PHE 281 HA 0.04 0.07 0.45 -0.75 4.62 4.42 1smpA1 PHE 281 HB2 0.20 0.00 -0.02 -0.04 3.15 3.29 1smpA1 PHE 281 HB3 0.18 0.20 -0.19 -0.04 3.06 3.20 1smpA1 PHE 281 HD2 0.03 0.03 -0.39 -0.04 7.28 6.90 1smpA1 PHE 281 HE2 -0.14 -0.01 -0.14 -0.04 7.38 7.05 1smpA1 PHE 281 HZ -0.32 -0.02 -0.15 -0.04 7.32 6.80 1smpA1 ALA 282 H 0.28 0.35 0.06 -0.55 8.40 8.54 1smpA1 ALA 282 HA 0.06 0.14 0.74 -0.75 4.34 4.52 1smpA1 ALA 282 HB3 0.08 0.03 -0.05 -0.04 1.41 1.42 1smpA1 ALA 283 H 0.26 0.64 0.22 -0.55 8.40 8.97 1smpA1 ALA 283 HA 0.24 0.07 0.56 -0.75 4.34 4.46 1smpA1 ALA 283 HB3 0.12 0.00 0.02 -0.04 1.41 1.51 1smpA1 TRP 284 H 0.31 0.26 0.15 -0.55 7.97 8.14 1smpA1 TRP 284 HA 0.08 0.11 0.77 -0.75 4.62 4.83 1smpA1 TRP 284 HB2 0.09 -0.02 -0.03 -0.04 3.23 3.24 1smpA1 TRP 284 HB3 0.11 -0.01 0.08 -0.04 3.23 3.37 1smpA1 TRP 284 HD1 0.10 0.02 -0.12 -0.04 7.22 7.17 1smpA1 TRP 284 HE1 0.08 0.42 0.12 -0.04 10.20 10.78 1smpA1 TRP 284 HE3 0.07 -0.10 -0.00 -0.04 7.59 7.52 1smpA1 TRP 284 HZ2 0.06 -0.02 -0.33 -0.04 7.44 7.12 1smpA1 TRP 284 HZ3 0.06 0.15 -0.08 -0.04 7.13 7.22 1smpA1 TRP 284 HH2 0.06 -0.02 -0.08 -0.04 7.19 7.10 1smpA1 ASP 285 H -0.87 0.29 0.02 -0.55 8.40 7.29 1smpA1 ASP 285 HA -0.27 0.18 0.65 -0.75 4.63 4.43 1smpA1 ASP 285 HB2 0.03 -0.09 -0.30 -0.04 2.71 2.30 1smpA1 ASP 285 HB3 -0.18 -0.06 -0.07 -0.04 2.70 2.34 1smpA1 ALA 286 H -0.24 0.67 0.08 -0.55 8.40 8.36 1smpA1 ALA 286 HA -0.39 0.17 0.94 -0.75 4.34 4.30 1smpA1 ALA 286 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1smpA1 GLY 287 H -0.12 0.30 0.01 -0.55 8.43 8.08 1smpA1 GLY 287 HA2 -0.06 -0.00 0.37 -0.51 4.01 3.80 1smpA1 GLY 287 HA3 -0.04 0.08 0.52 -0.51 4.01 4.06 1smpA1 GLY 288 H -0.03 0.04 0.14 -0.55 8.43 8.03 1smpA1 GLY 288 HA2 -0.02 -0.05 0.25 -0.51 4.01 3.68 1smpA1 GLY 288 HA3 -0.02 0.32 0.24 -0.51 4.01 4.04 1smpA1 ASN 289 H -0.01 0.11 0.05 -0.55 8.53 8.13 1smpA1 ASN 289 HA -0.01 0.14 0.81 -0.75 4.76 4.95 1smpA1 ASN 289 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 1smpA1 ASN 289 HB3 -0.01 -0.03 0.20 -0.04 2.79 2.91 1smpA1 ASN 289 HD21 0.00 0.06 -0.00 -0.04 7.03 7.05 1smpA1 ASN 289 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.71 1smpA1 ASP 290 H -0.01 0.18 0.19 -0.55 8.40 8.21 1smpA1 ASP 290 HA 0.04 0.32 0.90 -0.75 4.63 5.13 1smpA1 ASP 290 HB2 0.02 -0.13 0.06 -0.04 2.71 2.63 1smpA1 ASP 290 HB3 0.24 0.07 0.09 -0.04 2.70 3.05 1smpA1 THR 291 H 0.14 0.65 0.41 -0.55 8.28 8.93 1smpA1 THR 291 HA 0.03 0.22 0.99 -0.75 4.39 4.88 1smpA1 THR 291 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1smpA1 THR 291 HG23 -0.00 -0.03 -0.40 -0.04 1.22 0.75 1smpA1 PHE 292 H 0.09 0.70 0.26 -0.55 8.34 8.84 1smpA1 PHE 292 HA -0.18 0.11 0.76 -0.75 4.62 4.55 1smpA1 PHE 292 HB2 -0.07 0.08 0.24 -0.04 3.15 3.36 1smpA1 PHE 292 HB3 -0.49 -0.05 0.05 -0.04 3.06 2.52 1smpA1 PHE 292 HD2 0.16 -0.01 -0.18 -0.04 7.28 7.20 1smpA1 PHE 292 HE2 -0.22 0.02 -0.16 -0.04 7.38 6.97 1smpA1 PHE 292 HZ 0.02 0.03 -0.13 -0.04 7.32 7.20 1smpA1 ASP 293 H -0.16 0.69 0.20 -0.55 8.40 8.58 1smpA1 ASP 293 HA -0.09 0.06 0.85 -0.75 4.63 4.70 1smpA1 ASP 293 HB2 -0.02 0.01 -0.03 -0.04 2.71 2.63 1smpA1 ASP 293 HB3 0.02 0.22 0.19 -0.04 2.70 3.09 1smpA1 PHE 294 H 0.04 0.66 0.24 -0.55 8.34 8.72 1smpA1 PHE 294 HA 0.42 0.09 0.87 -0.75 4.62 5.25 1smpA1 PHE 294 HB2 0.19 0.17 0.09 -0.04 3.15 3.56 1smpA1 PHE 294 HB3 0.39 -0.13 0.14 -0.04 3.06 3.43 1smpA1 PHE 294 HD2 0.25 0.03 -0.12 -0.04 7.28 7.40 1smpA1 PHE 294 HE2 0.10 0.01 -0.18 -0.04 7.38 7.27 1smpA1 PHE 294 HZ -0.56 0.02 -0.17 -0.04 7.32 6.57 1smpA1 SER 295 H 0.00 0.08 -0.25 -0.55 8.46 7.75 1smpA1 SER 295 HA -0.04 0.37 0.16 -0.75 4.49 4.22 1smpA1 SER 295 HB2 -0.15 0.00 -0.02 -0.04 3.95 3.74 1smpA1 SER 295 HB3 -0.08 0.05 0.01 -0.04 3.93 3.88 1smpA1 GLY 296 H -1.51 0.06 -0.29 -0.55 8.43 6.13 1smpA1 GLY 296 HA2 -0.55 0.12 0.39 -0.51 4.01 3.46 1smpA1 GLY 296 HA3 -1.80 -0.03 0.16 -0.51 4.01 1.83 1smpA1 TYR 297 H -0.12 0.34 -0.36 -0.55 8.29 7.60 1smpA1 TYR 297 HA 0.07 0.08 0.74 -0.75 4.56 4.70 1smpA1 TYR 297 HB2 0.10 0.16 0.11 -0.04 3.06 3.39 1smpA1 TYR 297 HB3 0.05 -0.13 0.02 -0.04 2.98 2.87 1smpA1 TYR 297 HD2 0.19 0.03 0.08 -0.04 7.15 7.41 1smpA1 TYR 297 HE2 0.07 0.12 -0.10 -0.04 6.85 6.91 1smpA1 THR 298 H 0.17 0.14 0.17 -0.55 8.28 8.21 1smpA1 THR 298 HA 0.04 0.10 0.70 -0.75 4.39 4.48 1smpA1 THR 298 HB 0.03 0.03 0.05 -0.04 4.32 4.39 1smpA1 THR 298 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 1smpA1 ALA 299 H 0.09 -0.04 -0.12 -0.55 8.40 7.77 1smpA1 ALA 299 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1smpA1 ALA 299 HB3 -0.04 0.00 -0.08 -0.04 1.41 1.26 1smpA1 ASN 300 H -0.01 0.12 0.14 -0.55 8.53 8.23 1smpA1 ASN 300 HA 0.00 0.02 0.35 -0.75 4.76 4.38 1smpA1 ASN 300 HB2 -0.02 -0.08 0.15 -0.04 2.88 2.89 1smpA1 ASN 300 HB3 -0.02 0.31 0.11 -0.04 2.79 3.15 1smpA1 ASN 300 HD21 -0.01 -0.02 0.09 -0.04 7.03 7.04 1smpA1 ASN 300 HD22 -0.02 0.02 0.07 -0.04 7.74 7.77 1smpA1 GLN 301 H 0.01 0.20 0.02 -0.55 8.47 8.14 1smpA1 GLN 301 HA -0.04 0.27 0.99 -0.75 4.36 4.82 1smpA1 GLN 301 HB2 0.06 -0.03 -0.01 -0.04 2.15 2.13 1smpA1 GLN 301 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1smpA1 GLN 301 HG2 -0.06 -0.13 -0.28 -0.04 2.40 1.90 1smpA1 GLN 301 HG3 0.04 0.29 -0.33 -0.04 2.39 2.35 1smpA1 GLN 301 HE21 0.33 0.37 0.07 -0.04 6.97 7.70 1smpA1 GLN 301 HE22 0.15 -0.03 -0.00 -0.04 7.69 7.76 1smpA1 ARG 302 H -0.02 0.55 0.30 -0.55 8.46 8.74 1smpA1 ARG 302 HA -0.01 0.23 0.98 -0.75 4.34 4.79 1smpA1 ARG 302 HB2 -0.06 -0.16 0.27 -0.04 1.90 1.90 1smpA1 ARG 302 HB3 -0.07 0.07 0.10 -0.04 1.80 1.86 1smpA1 ARG 302 HG2 -0.06 0.10 -0.04 -0.04 1.67 1.62 1smpA1 ARG 302 HG3 -0.08 -0.01 -0.17 -0.04 1.67 1.36 1smpA1 ARG 302 HD2 -0.16 0.02 0.00 -0.04 3.22 3.04 1smpA1 ARG 302 HD3 -0.13 0.01 -0.04 -0.04 3.22 3.02 1smpA1 ILE 303 H 0.07 0.77 0.37 -0.55 8.25 8.90 1smpA1 ILE 303 HA 0.15 0.09 0.95 -0.75 4.18 4.61 1smpA1 ILE 303 HB 0.17 -0.02 0.11 -0.04 1.89 2.10 1smpA1 ILE 303 HG12 0.35 0.01 -0.18 -0.04 1.49 1.63 1smpA1 ILE 303 HG13 0.16 -0.12 -0.40 -0.04 1.21 0.81 1smpA1 ILE 303 HG23 0.34 0.01 -0.22 -0.04 0.93 1.02 1smpA1 ILE 303 HD13 0.33 0.00 -0.16 -0.04 0.88 1.01 1smpA1 ASN 304 H 0.14 0.24 0.03 -0.55 8.53 8.39 1smpA1 ASN 304 HA 0.06 0.17 0.94 -0.75 4.76 5.18 1smpA1 ASN 304 HB2 0.07 0.03 -0.10 -0.04 2.88 2.84 1smpA1 ASN 304 HB3 0.10 0.05 -0.03 -0.04 2.79 2.87 1smpA1 ASN 304 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 1smpA1 ASN 304 HD22 0.08 0.18 -0.02 -0.04 7.74 7.94 1smpA1 LEU 305 H 0.04 0.62 0.09 -0.55 8.37 8.57 1smpA1 LEU 305 HA -0.10 0.14 0.63 -0.75 4.35 4.27 1smpA1 LEU 305 HB2 -0.02 -0.05 0.00 -0.04 1.64 1.53 1smpA1 LEU 305 HB3 -0.12 0.08 0.09 -0.04 1.64 1.65 1smpA1 LEU 305 HG 0.01 0.09 -0.18 -0.04 1.64 1.51 1smpA1 LEU 305 HD13 -0.04 -0.02 -0.34 -0.04 0.93 0.49 1smpA1 LEU 305 HD23 -0.21 -0.02 -0.29 -0.04 0.89 0.32 1smpA1 ASN 306 H 0.02 0.05 -0.46 -0.55 8.53 7.60 1smpA1 ASN 306 HA 0.00 0.06 0.73 -0.75 4.76 4.79 1smpA1 ASN 306 HB2 0.03 0.00 0.01 -0.04 2.88 2.89 1smpA1 ASN 306 HB3 0.03 0.08 0.03 -0.04 2.79 2.89 1smpA1 ASN 306 HD21 0.07 0.17 -0.03 -0.04 7.03 7.20 1smpA1 ASN 306 HD22 0.04 -0.06 -0.08 -0.04 7.74 7.60 1smpA1 GLU 307 H 0.01 0.06 0.18 -0.55 8.60 8.31 1smpA1 GLU 307 HA 0.00 0.09 0.46 -0.75 4.29 4.09 1smpA1 GLU 307 HB2 0.04 0.05 0.20 -0.04 2.09 2.34 1smpA1 GLU 307 HB3 0.01 0.24 0.24 -0.04 1.99 2.43 1smpA1 GLU 307 HG2 0.03 -0.03 0.14 -0.04 2.34 2.44 1smpA1 GLU 307 HG3 0.05 0.02 -0.10 -0.04 2.34 2.26 1smpA1 LYS 308 H 0.02 0.71 0.18 -0.55 8.42 8.78 1smpA1 LYS 308 HA -0.01 0.04 0.38 -0.75 4.32 3.97 1smpA1 LYS 308 HB2 0.07 0.20 0.03 -0.04 1.87 2.13 1smpA1 LYS 308 HB3 0.09 -0.09 0.20 -0.04 1.79 1.95 1smpA1 LYS 308 HG2 0.07 -0.00 -0.04 -0.04 1.46 1.45 1smpA1 LYS 308 HG3 0.07 -0.04 -0.29 -0.04 1.46 1.16 1smpA1 LYS 308 HD2 0.09 -0.08 0.05 -0.04 1.69 1.72 1smpA1 LYS 308 HD3 0.08 -0.04 0.02 -0.04 1.68 1.70 1smpA1 LYS 308 HE2 0.07 0.12 -0.01 -0.04 2.99 3.13 1smpA1 LYS 308 HE3 0.06 -0.11 0.03 -0.04 2.99 2.93 1smpA1 SER 309 H -0.03 0.31 -0.27 -0.55 8.46 7.92 1smpA1 SER 309 HA 0.09 0.22 0.86 -0.75 4.49 4.91 1smpA1 SER 309 HB2 0.11 0.02 0.08 -0.04 3.95 4.12 1smpA1 SER 309 HB3 0.06 -0.00 -0.10 -0.04 3.93 3.84 1smpA1 PHE 310 H 0.30 0.24 0.20 -0.55 8.34 8.53 1smpA1 PHE 310 HA 0.01 0.31 1.07 -0.75 4.62 5.26 1smpA1 PHE 310 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 1smpA1 PHE 310 HB3 0.01 -0.09 -0.01 -0.04 3.06 2.92 1smpA1 PHE 310 HD2 -0.11 0.03 -0.07 -0.04 7.28 7.08 1smpA1 PHE 310 HE2 -0.17 0.08 -0.05 -0.04 7.38 7.19 1smpA1 PHE 310 HZ -0.61 -0.11 -0.07 -0.04 7.32 6.49 1smpA1 SER 311 H 0.12 0.55 0.41 -0.55 8.46 8.99 1smpA1 SER 311 HA 0.15 0.21 0.90 -0.75 4.49 4.99 1smpA1 SER 311 HB2 0.00 -0.11 0.04 -0.04 3.95 3.85 1smpA1 SER 311 HB3 0.08 0.22 0.30 -0.04 3.93 4.49 1smpA1 ASP 312 H 0.02 0.57 0.35 -0.55 8.40 8.79 1smpA1 ASP 312 HA -0.01 -0.06 0.94 -0.75 4.63 4.74 1smpA1 ASP 312 HB2 -0.04 -0.09 0.33 -0.04 2.71 2.87 1smpA1 ASP 312 HB3 -0.03 0.26 0.23 -0.04 2.70 3.11 1smpA1 VAL 313 H -0.20 0.14 -0.00 -0.55 8.24 7.63 1smpA1 VAL 313 HA -0.27 0.17 1.05 -0.75 4.13 4.33 1smpA1 VAL 313 HB -0.51 0.03 -0.04 -0.04 2.12 1.56 1smpA1 VAL 313 HG13 -0.97 0.01 -0.17 -0.04 0.97 -0.20 1smpA1 VAL 313 HG23 -0.51 0.00 -0.25 -0.04 0.95 0.15 1smpA1 GLY 314 H -0.40 0.20 0.10 -0.55 8.43 7.78 1smpA1 GLY 314 HA2 -1.01 -0.02 0.30 -0.51 4.01 2.78 1smpA1 GLY 314 HA3 -1.38 0.09 0.36 -0.51 4.01 2.58 1smpA1 GLY 315 H -0.20 0.15 -0.40 -0.55 8.43 7.43 1smpA1 GLY 315 HA2 -0.09 0.02 0.27 -0.51 4.01 3.69 1smpA1 GLY 315 HA3 -0.11 0.15 0.73 -0.51 4.01 4.28 1smpA1 LEU 316 H -0.19 0.31 -0.32 -0.55 8.37 7.62 1smpA1 LEU 316 HA -0.07 0.13 0.74 -0.75 4.35 4.40 1smpA1 LEU 316 HB2 -0.15 0.00 0.08 -0.04 1.64 1.53 1smpA1 LEU 316 HB3 -0.09 0.13 0.27 -0.04 1.64 1.91 1smpA1 LEU 316 HG -0.17 0.06 -0.12 -0.04 1.64 1.37 1smpA1 LEU 316 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 1smpA1 LEU 316 HD23 -0.04 -0.03 -0.33 -0.04 0.89 0.45 1smpA1 LYS 317 H -0.05 0.64 0.35 -0.55 8.42 8.80 1smpA1 LYS 317 HA 0.03 0.12 1.04 -0.75 4.32 4.76 1smpA1 LYS 317 HB2 0.00 -0.10 0.05 -0.04 1.87 1.78 1smpA1 LYS 317 HB3 0.10 0.09 0.00 -0.04 1.79 1.95 1smpA1 LYS 317 HG2 -0.01 0.05 -0.44 -0.04 1.46 1.02 1smpA1 LYS 317 HG3 -0.01 -0.02 -0.10 -0.04 1.46 1.29 1smpA1 LYS 317 HD2 0.05 0.11 -0.03 -0.04 1.69 1.77 1smpA1 LYS 317 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 1smpA1 LYS 317 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1smpA1 LYS 317 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1smpA1 GLY 318 H 0.15 0.22 0.11 -0.55 8.43 8.37 1smpA1 GLY 318 HA2 0.15 0.10 0.31 -0.51 4.01 4.07 1smpA1 GLY 318 HA3 -0.18 0.02 0.38 -0.51 4.01 3.72 1smpA1 ASN 319 H -0.04 0.05 -0.19 -0.55 8.53 7.80 1smpA1 ASN 319 HA -0.07 0.18 0.77 -0.75 4.76 4.89 1smpA1 ASN 319 HB2 -0.14 0.06 0.20 -0.04 2.88 2.97 1smpA1 ASN 319 HB3 -0.10 -0.01 -0.01 -0.04 2.79 2.63 1smpA1 ASN 319 HD21 -0.31 0.11 0.07 -0.04 7.03 6.86 1smpA1 ASN 319 HD22 -0.21 0.56 0.13 -0.04 7.74 8.18 1smpA1 VAL 320 H -0.09 0.24 0.09 -0.55 8.24 7.93 1smpA1 VAL 320 HA -0.52 0.34 1.11 -0.75 4.13 4.31 1smpA1 VAL 320 HB -0.29 -0.10 0.03 -0.04 2.12 1.72 1smpA1 VAL 320 HG13 -0.58 0.02 -0.14 -0.04 0.97 0.23 1smpA1 VAL 320 HG23 -0.77 -0.02 -0.24 -0.04 0.95 -0.12 1smpA1 SER 321 H -0.26 0.48 0.41 -0.55 8.46 8.54 1smpA1 SER 321 HA -0.26 0.41 0.82 -0.75 4.49 4.71 1smpA1 SER 321 HB2 -0.57 0.00 -0.00 -0.04 3.95 3.34 1smpA1 SER 321 HB3 -1.26 0.05 -0.11 -0.04 3.93 2.58 1smpA1 ILE 322 H -0.12 0.40 0.20 -0.55 8.25 8.19 1smpA1 ILE 322 HA 0.11 0.08 0.93 -0.75 4.18 4.55 1smpA1 ILE 322 HB -0.01 0.04 0.11 -0.04 1.89 1.99 1smpA1 ILE 322 HG12 0.10 -0.03 -0.15 -0.04 1.49 1.36 1smpA1 ILE 322 HG13 0.16 -0.08 -0.40 -0.04 1.21 0.85 1smpA1 ILE 322 HG23 -0.02 0.05 -0.14 -0.04 0.93 0.78 1smpA1 ILE 322 HD13 -0.16 0.04 -0.19 -0.04 0.88 0.53 1smpA1 ALA 323 H 0.16 0.58 0.17 -0.55 8.40 8.76 1smpA1 ALA 323 HA 0.13 -0.03 0.42 -0.75 4.34 4.11 1smpA1 ALA 323 HB3 0.38 0.02 0.05 -0.04 1.41 1.82 1smpA1 ALA 324 H 0.16 0.10 0.16 -0.55 8.40 8.27 1smpA1 ALA 324 HA 0.10 0.01 0.53 -0.75 4.34 4.23 1smpA1 ALA 324 HB3 0.11 0.01 0.08 -0.04 1.41 1.57 1smpA1 GLY 325 H 0.08 0.10 0.19 -0.55 8.43 8.25 1smpA1 GLY 325 HA2 0.07 -0.02 0.31 -0.51 4.01 3.86 1smpA1 GLY 325 HA3 0.16 0.14 0.55 -0.51 4.01 4.35 1smpA1 VAL 326 H 0.04 0.21 -0.16 -0.55 8.24 7.78 1smpA1 VAL 326 HA -0.17 0.27 0.82 -0.75 4.13 4.30 1smpA1 VAL 326 HB -0.01 0.06 -0.02 -0.04 2.12 2.10 1smpA1 VAL 326 HG13 -0.16 0.00 -0.27 -0.04 0.97 0.50 1smpA1 VAL 326 HG23 -0.22 0.08 -0.16 -0.04 0.95 0.61 1smpA1 THR 327 H -0.12 0.29 0.04 -0.55 8.28 7.94 1smpA1 THR 327 HA -0.07 0.18 0.98 -0.75 4.39 4.72 1smpA1 THR 327 HB -0.06 0.03 0.11 -0.04 4.32 4.37 1smpA1 THR 327 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 1smpA1 ILE 328 H -0.15 0.28 0.04 -0.55 8.25 7.87 1smpA1 ILE 328 HA -0.14 0.09 0.71 -0.75 4.18 4.08 1smpA1 ILE 328 HB -0.46 0.04 0.01 -0.04 1.89 1.44 1smpA1 ILE 328 HG12 -0.27 0.00 -0.24 -0.04 1.49 0.94 1smpA1 ILE 328 HG13 -0.71 -0.02 -0.16 -0.04 1.21 0.28 1smpA1 ILE 328 HG23 -0.63 -0.01 -0.22 -0.04 0.93 0.02 1smpA1 ILE 328 HD13 -0.13 0.03 -0.26 -0.04 0.88 0.48 1smpA1 GLU 329 H -0.07 0.20 0.19 -0.55 8.60 8.37 1smpA1 GLU 329 HA -0.05 0.18 0.90 -0.75 4.29 4.57 1smpA1 GLU 329 HB2 -0.02 0.01 0.17 -0.04 2.09 2.21 1smpA1 GLU 329 HB3 -0.01 0.09 0.09 -0.04 1.99 2.12 1smpA1 GLU 329 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1smpA1 GLU 329 HG3 -0.02 -0.03 -0.13 -0.04 2.34 2.12 1smpA1 ASN 330 H -0.04 0.46 0.36 -0.55 8.53 8.75 1smpA1 ASN 330 HA 0.02 0.22 1.15 -0.75 4.76 5.39 1smpA1 ASN 330 HB2 0.00 -0.11 -0.02 -0.04 2.88 2.71 1smpA1 ASN 330 HB3 0.02 0.15 0.16 -0.04 2.79 3.07 1smpA1 ASN 330 HD21 0.00 -0.02 -0.18 -0.04 7.03 6.79 1smpA1 ASN 330 HD22 0.00 -0.03 -0.28 -0.04 7.74 7.39 1smpA1 ALA 331 H 0.04 0.63 0.41 -0.55 8.40 8.93 1smpA1 ALA 331 HA 0.06 0.16 0.86 -0.75 4.34 4.66 1smpA1 ALA 331 HB3 0.10 0.00 -0.11 -0.04 1.41 1.36 1smpA1 ILE 332 H 0.03 0.55 0.30 -0.55 8.25 8.58 1smpA1 ILE 332 HA 0.04 0.18 1.00 -0.75 4.18 4.65 1smpA1 ILE 332 HB -0.01 -0.20 0.22 -0.04 1.89 1.85 1smpA1 ILE 332 HG12 -0.04 0.06 -0.12 -0.04 1.49 1.35 1smpA1 ILE 332 HG13 -0.01 -0.11 -0.54 -0.04 1.21 0.52 1smpA1 ILE 332 HG23 -0.03 0.07 -0.05 -0.04 0.93 0.88 1smpA1 ILE 332 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.67 1smpA1 GLY 333 H 0.08 0.74 0.21 -0.55 8.43 8.91 1smpA1 GLY 333 HA2 0.17 -0.06 0.47 -0.51 4.01 4.08 1smpA1 GLY 333 HA3 0.09 0.18 0.31 -0.51 4.01 4.08 1smpA1 GLY 334 H 0.09 0.02 0.05 -0.55 8.43 8.05 1smpA1 GLY 334 HA2 0.00 0.12 0.89 -0.51 4.01 4.51 1smpA1 GLY 334 HA3 0.07 0.17 0.42 -0.51 4.01 4.16 1smpA1 SER 335 H 0.01 0.35 0.19 -0.55 8.46 8.47 1smpA1 SER 335 HA 0.00 0.15 0.43 -0.75 4.49 4.32 1smpA1 SER 335 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 1smpA1 SER 335 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 1smpA1 GLY 336 H 0.03 0.02 -0.46 -0.55 8.43 7.48 1smpA1 GLY 336 HA2 0.01 0.07 0.57 -0.51 4.01 4.15 1smpA1 GLY 336 HA3 0.02 0.02 -0.20 -0.51 4.01 3.34 1smpA1 ASN 337 H -0.00 0.07 0.10 -0.55 8.53 8.14 1smpA1 ASN 337 HA -0.01 0.13 0.39 -0.75 4.76 4.52 1smpA1 ASN 337 HB2 -0.02 -0.09 0.22 -0.04 2.88 2.96 1smpA1 ASN 337 HB3 -0.02 0.33 0.15 -0.04 2.79 3.21 1smpA1 ASN 337 HD21 -0.01 -0.02 0.08 -0.04 7.03 7.05 1smpA1 ASN 337 HD22 -0.01 0.01 0.10 -0.04 7.74 7.79 1smpA1 ASP 338 H -0.00 0.24 0.07 -0.55 8.40 8.15 1smpA1 ASP 338 HA -0.00 0.35 1.09 -0.75 4.63 5.31 1smpA1 ASP 338 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 1smpA1 ASP 338 HB3 0.04 -0.03 0.00 -0.04 2.70 2.67 1smpA1 VAL 339 H -0.00 0.51 0.40 -0.55 8.24 8.60 1smpA1 VAL 339 HA -0.03 0.16 0.96 -0.75 4.13 4.47 1smpA1 VAL 339 HB -0.05 -0.07 0.21 -0.04 2.12 2.17 1smpA1 VAL 339 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 1smpA1 VAL 339 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 1smpA1 ILE 340 H 0.02 0.66 0.30 -0.55 8.25 8.67 1smpA1 ILE 340 HA 0.07 0.24 1.06 -0.75 4.18 4.80 1smpA1 ILE 340 HB 0.06 -0.03 0.09 -0.04 1.89 1.97 1smpA1 ILE 340 HG12 0.11 -0.01 -0.16 -0.04 1.49 1.39 1smpA1 ILE 340 HG13 0.06 -0.11 -0.59 -0.04 1.21 0.53 1smpA1 ILE 340 HG23 0.09 -0.00 -0.22 -0.04 0.93 0.76 1smpA1 ILE 340 HD13 0.08 0.00 -0.19 -0.04 0.88 0.73 1smpA1 VAL 341 H 0.07 0.75 0.35 -0.55 8.24 8.87 1smpA1 VAL 341 HA 0.20 0.16 1.02 -0.75 4.13 4.76 1smpA1 VAL 341 HB 0.05 -0.03 0.18 -0.04 2.12 2.28 1smpA1 VAL 341 HG13 0.16 0.03 -0.09 -0.04 0.97 1.03 1smpA1 VAL 341 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 1smpA1 GLY 342 H 0.14 0.55 0.23 -0.55 8.43 8.81 1smpA1 GLY 342 HA2 0.04 0.07 0.68 -0.51 4.01 4.29 1smpA1 GLY 342 HA3 0.03 0.16 0.37 -0.51 4.01 4.05 1smpA1 ASN 343 H 0.01 0.20 0.11 -0.55 8.53 8.31 1smpA1 ASN 343 HA 0.05 0.14 0.75 -0.75 4.76 4.94 1smpA1 ASN 343 HB2 0.01 -0.19 0.19 -0.04 2.88 2.85 1smpA1 ASN 343 HB3 0.01 0.09 -0.21 -0.04 2.79 2.63 1smpA1 ASN 343 HD21 -0.06 0.38 0.13 -0.04 7.03 7.44 1smpA1 ASN 343 HD22 -0.05 0.54 0.14 -0.04 7.74 8.33 1smpA1 ALA 344 H 0.02 0.11 0.13 -0.55 8.40 8.12 1smpA1 ALA 344 HA 0.02 0.05 0.50 -0.75 4.34 4.15 1smpA1 ALA 344 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1smpA1 ALA 345 H 0.00 -0.07 -0.50 -0.55 8.40 7.29 1smpA1 ALA 345 HA 0.01 0.10 0.68 -0.75 4.34 4.38 1smpA1 ALA 345 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 1smpA1 ASN 346 H 0.01 0.08 0.12 -0.55 8.53 8.20 1smpA1 ASN 346 HA 0.03 0.12 0.42 -0.75 4.76 4.58 1smpA1 ASN 346 HB2 0.02 -0.09 0.21 -0.04 2.88 2.98 1smpA1 ASN 346 HB3 0.04 0.23 0.12 -0.04 2.79 3.14 1smpA1 ASN 346 HD21 0.03 -0.02 0.08 -0.04 7.03 7.08 1smpA1 ASN 346 HD22 0.02 0.00 0.08 -0.04 7.74 7.80 1smpA1 ASN 347 H 0.04 0.18 0.13 -0.55 8.53 8.33 1smpA1 ASN 347 HA 0.03 0.29 1.02 -0.75 4.76 5.34 1smpA1 ASN 347 HB2 0.04 -0.13 0.00 -0.04 2.88 2.75 1smpA1 ASN 347 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 1smpA1 ASN 347 HD21 -0.01 -0.20 -0.09 -0.04 7.03 6.70 1smpA1 ASN 347 HD22 -0.01 0.40 0.10 -0.04 7.74 8.19 1smpA1 VAL 348 H 0.06 0.33 0.19 -0.55 8.24 8.27 1smpA1 VAL 348 HA 0.19 0.29 1.02 -0.75 4.13 4.88 1smpA1 VAL 348 HB 0.07 -0.06 0.16 -0.04 2.12 2.24 1smpA1 VAL 348 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.95 1smpA1 VAL 348 HG23 0.11 0.01 -0.09 -0.04 0.95 0.94 1smpA1 LEU 349 H 0.23 0.53 0.32 -0.55 8.37 8.91 1smpA1 LEU 349 HA 0.11 0.30 1.07 -0.75 4.35 5.07 1smpA1 LEU 349 HB2 0.16 -0.11 0.05 -0.04 1.64 1.70 1smpA1 LEU 349 HB3 0.11 0.01 -0.05 -0.04 1.64 1.68 1smpA1 LEU 349 HG 0.09 -0.00 -0.28 -0.04 1.64 1.41 1smpA1 LEU 349 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.72 1smpA1 LEU 349 HD23 0.06 0.03 -0.21 -0.04 0.89 0.72 1smpA1 LYS 350 H 0.11 0.53 0.31 -0.55 8.42 8.81 1smpA1 LYS 350 HA 0.28 0.23 1.07 -0.75 4.32 5.15 1smpA1 LYS 350 HB2 0.01 -0.04 0.17 -0.04 1.87 1.97 1smpA1 LYS 350 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 1smpA1 LYS 350 HG2 -0.06 0.04 -0.27 -0.04 1.46 1.12 1smpA1 LYS 350 HG3 -0.01 0.05 -0.28 -0.04 1.46 1.17 1smpA1 LYS 350 HD2 -0.20 -0.00 -0.08 -0.04 1.69 1.37 1smpA1 LYS 350 HD3 -0.38 -0.02 -0.07 -0.04 1.68 1.17 1smpA1 LYS 350 HE2 -1.20 -0.01 -0.11 -0.04 2.99 1.63 1smpA1 LYS 350 HE3 -0.29 0.02 -0.13 -0.04 2.99 2.54 1smpA1 GLY 351 H 0.16 0.63 0.22 -0.55 8.43 8.90 1smpA1 GLY 351 HA2 0.06 -0.07 0.45 -0.51 4.01 3.94 1smpA1 GLY 351 HA3 0.05 0.11 0.31 -0.51 4.01 3.97 1smpA1 GLY 352 H 0.07 -0.14 -0.23 -0.55 8.43 7.58 1smpA1 GLY 352 HA2 0.01 -0.16 0.21 -0.51 4.01 3.56 1smpA1 GLY 352 HA3 0.01 0.21 0.36 -0.51 4.01 4.08 1smpA1 ALA 353 H 0.00 -0.03 0.03 -0.55 8.40 7.85 1smpA1 ALA 353 HA 0.01 -0.00 0.44 -0.75 4.34 4.04 1smpA1 ALA 353 HB3 -0.00 -0.07 0.08 -0.04 1.41 1.39 1smpA1 GLY 354 H 0.00 -0.13 -0.01 -0.55 8.43 7.74 1smpA1 GLY 354 HA2 -0.00 -0.14 0.29 -0.51 4.01 3.65 1smpA1 GLY 354 HA3 -0.00 0.28 0.29 -0.51 4.01 4.08 1smpA1 ASN 355 H -0.01 0.06 0.06 -0.55 8.53 8.10 1smpA1 ASN 355 HA -0.03 0.13 0.50 -0.75 4.76 4.59 1smpA1 ASN 355 HB2 -0.02 -0.07 0.24 -0.04 2.88 2.99 1smpA1 ASN 355 HB3 -0.03 0.30 0.16 -0.04 2.79 3.18 1smpA1 ASN 355 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.01 1smpA1 ASN 355 HD22 -0.01 0.03 0.08 -0.04 7.74 7.79 1smpA1 ASP 356 H -0.06 0.24 0.09 -0.55 8.40 8.12 1smpA1 ASP 356 HA -0.04 0.27 0.88 -0.75 4.63 4.99 1smpA1 ASP 356 HB2 -0.07 -0.10 -0.01 -0.04 2.71 2.49 1smpA1 ASP 356 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 1smpA1 VAL 357 H -0.05 0.61 0.39 -0.55 8.24 8.63 1smpA1 VAL 357 HA -0.13 0.12 0.99 -0.75 4.13 4.36 1smpA1 VAL 357 HB -0.05 -0.03 0.27 -0.04 2.12 2.27 1smpA1 VAL 357 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1smpA1 VAL 357 HG23 -0.05 0.01 -0.05 -0.04 0.95 0.82 1smpA1 LEU 358 H -0.16 0.70 0.42 -0.55 8.37 8.77 1smpA1 LEU 358 HA 0.02 0.32 1.14 -0.75 4.35 5.08 1smpA1 LEU 358 HB2 -0.09 -0.05 0.07 -0.04 1.64 1.53 1smpA1 LEU 358 HB3 0.08 -0.00 -0.08 -0.04 1.64 1.59 1smpA1 LEU 358 HG 0.01 0.08 -0.23 -0.04 1.64 1.46 1smpA1 LEU 358 HD13 -0.25 -0.02 -0.29 -0.04 0.93 0.33 1smpA1 LEU 358 HD23 0.18 -0.02 -0.24 -0.04 0.89 0.77 1smpA1 PHE 359 H 0.12 0.65 0.28 -0.55 8.34 8.84 1smpA1 PHE 359 HA -0.14 0.17 0.93 -0.75 4.62 4.83 1smpA1 PHE 359 HB2 -0.08 -0.03 -0.14 -0.04 3.15 2.86 1smpA1 PHE 359 HB3 -0.06 0.07 0.18 -0.04 3.06 3.20 1smpA1 PHE 359 HD2 -0.05 -0.01 -0.11 -0.04 7.28 7.06 1smpA1 PHE 359 HE2 -0.03 -0.01 -0.14 -0.04 7.38 7.15 1smpA1 PHE 359 HZ -0.04 0.00 -0.08 -0.04 7.32 7.15 1smpA1 GLY 360 H -0.39 0.21 0.16 -0.55 8.43 7.85 1smpA1 GLY 360 HA2 -0.07 0.06 0.56 -0.51 4.01 4.04 1smpA1 GLY 360 HA3 -0.12 0.06 0.28 -0.51 4.01 3.72 1smpA1 GLY 361 H -1.20 -0.09 -0.06 -0.55 8.43 6.54 1smpA1 GLY 361 HA2 -0.53 -0.12 0.22 -0.51 4.01 3.07 1smpA1 GLY 361 HA3 -0.15 0.16 0.32 -0.51 4.01 3.83 1smpA1 GLY 362 H -0.01 0.04 0.02 -0.55 8.43 7.93 1smpA1 GLY 362 HA2 0.02 0.08 0.66 -0.51 4.01 4.26 1smpA1 GLY 362 HA3 0.02 -0.11 0.34 -0.51 4.01 3.76 1smpA1 GLY 363 H 0.03 0.03 0.19 -0.55 8.43 8.14 1smpA1 GLY 363 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 1smpA1 GLY 363 HA3 0.02 0.15 0.36 -0.51 4.01 4.04 1smpA1 ALA 364 H 0.04 0.05 0.09 -0.55 8.40 8.03 1smpA1 ALA 364 HA 0.05 0.19 0.64 -0.75 4.34 4.46 1smpA1 ALA 364 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1smpA1 ASP 365 H 0.07 0.19 0.14 -0.55 8.40 8.25 1smpA1 ASP 365 HA 0.08 0.23 0.93 -0.75 4.63 5.11 1smpA1 ASP 365 HB2 0.07 -0.14 0.01 -0.04 2.71 2.60 1smpA1 ASP 365 HB3 0.07 0.03 0.10 -0.04 2.70 2.85 1smpA1 GLU 366 H 0.13 0.76 0.43 -0.55 8.60 9.38 1smpA1 GLU 366 HA 0.12 0.12 0.97 -0.75 4.29 4.74 1smpA1 GLU 366 HB2 0.12 0.05 -0.00 -0.04 2.09 2.22 1smpA1 GLU 366 HB3 0.21 -0.01 0.24 -0.04 1.99 2.39 1smpA1 GLU 366 HG2 0.32 -0.05 -0.19 -0.04 2.34 2.37 1smpA1 GLU 366 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.28 1smpA1 LEU 367 H -0.02 0.68 0.43 -0.55 8.37 8.91 1smpA1 LEU 367 HA 0.26 0.29 1.17 -0.75 4.35 5.32 1smpA1 LEU 367 HB2 0.15 -0.09 0.10 -0.04 1.64 1.76 1smpA1 LEU 367 HB3 0.38 -0.00 -0.03 -0.04 1.64 1.95 1smpA1 LEU 367 HG 0.13 0.02 -0.25 -0.04 1.64 1.51 1smpA1 LEU 367 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.96 1smpA1 LEU 367 HD23 0.11 0.01 -0.19 -0.04 0.89 0.79 1smpA1 TRP 368 H 0.48 0.71 0.35 -0.55 7.97 8.96 1smpA1 TRP 368 HA 0.18 0.02 0.93 -0.75 4.62 5.00 1smpA1 TRP 368 HB2 0.09 -0.01 0.24 -0.04 3.23 3.50 1smpA1 TRP 368 HB3 0.09 -0.03 0.02 -0.04 3.23 3.27 1smpA1 TRP 368 HD1 0.08 0.18 -0.22 -0.04 7.22 7.22 1smpA1 TRP 368 HE1 0.03 0.04 -0.15 -0.04 10.20 10.07 1smpA1 TRP 368 HE3 0.06 -0.05 -0.07 -0.04 7.59 7.48 1smpA1 TRP 368 HZ2 -0.02 0.02 -0.05 -0.04 7.44 7.35 1smpA1 TRP 368 HZ3 0.02 0.05 -0.03 -0.04 7.13 7.13 1smpA1 TRP 368 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.15 1smpA1 GLY 369 H 0.45 0.14 0.08 -0.55 8.43 8.56 1smpA1 GLY 369 HA2 0.11 0.05 0.51 -0.51 4.01 4.17 1smpA1 GLY 369 HA3 0.24 0.05 0.26 -0.51 4.01 4.04 1smpA1 GLY 370 H 0.29 -0.11 -0.09 -0.55 8.43 7.98 1smpA1 GLY 370 HA2 0.16 -0.05 0.23 -0.51 4.01 3.83 1smpA1 GLY 370 HA3 0.10 0.11 0.42 -0.51 4.01 4.13 1smpA1 ALA 371 H 0.04 -0.01 -0.03 -0.55 8.40 7.86 1smpA1 ALA 371 HA 0.03 0.06 0.49 -0.75 4.34 4.16 1smpA1 ALA 371 HB3 0.02 -0.04 0.07 -0.04 1.41 1.42 1smpA1 GLY 372 H 0.00 0.01 0.10 -0.55 8.43 8.00 1smpA1 GLY 372 HA2 -0.01 -0.07 0.24 -0.51 4.01 3.66 1smpA1 GLY 372 HA3 -0.01 0.33 0.47 -0.51 4.01 4.30 1smpA1 LYS 373 H -0.02 0.10 0.01 -0.55 8.42 7.95 1smpA1 LYS 373 HA -0.05 0.09 0.63 -0.75 4.32 4.24 1smpA1 LYS 373 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.93 1smpA1 LYS 373 HB3 -0.03 0.25 0.07 -0.04 1.79 2.04 1smpA1 LYS 373 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.38 1smpA1 LYS 373 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.33 1smpA1 LYS 373 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1smpA1 LYS 373 HD3 -0.01 0.09 0.04 -0.04 1.68 1.76 1smpA1 LYS 373 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1smpA1 LYS 373 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1smpA1 ASP 374 H -0.08 0.12 0.03 -0.55 8.40 7.92 1smpA1 ASP 374 HA -0.14 0.34 0.90 -0.75 4.63 4.98 1smpA1 ASP 374 HB2 -0.22 -0.15 -0.01 -0.04 2.71 2.29 1smpA1 ASP 374 HB3 -0.38 -0.02 0.03 -0.04 2.70 2.29 1smpA1 ILE 375 H -0.29 0.61 0.37 -0.55 8.25 8.39 1smpA1 ILE 375 HA -0.05 0.22 1.02 -0.75 4.18 4.62 1smpA1 ILE 375 HB -0.07 -0.03 0.18 -0.04 1.89 1.93 1smpA1 ILE 375 HG12 -0.00 0.07 -0.21 -0.04 1.49 1.31 1smpA1 ILE 375 HG13 -0.06 0.14 -0.26 -0.04 1.21 0.99 1smpA1 ILE 375 HG23 0.06 -0.06 -0.17 -0.04 0.93 0.73 1smpA1 ILE 375 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1smpA1 PHE 376 H 0.27 0.61 0.36 -0.55 8.34 9.02 1smpA1 PHE 376 HA -0.01 0.23 0.99 -0.75 4.62 5.08 1smpA1 PHE 376 HB2 0.27 -0.04 0.21 -0.04 3.15 3.54 1smpA1 PHE 376 HB3 0.07 0.04 0.03 -0.04 3.06 3.16 1smpA1 PHE 376 HD2 0.14 0.13 -0.06 -0.04 7.28 7.45 1smpA1 PHE 376 HE2 -0.01 -0.03 -0.24 -0.04 7.38 7.06 1smpA1 PHE 376 HZ 0.04 -0.11 -0.09 -0.04 7.32 7.12 1smpA1 VAL 377 H -0.06 0.82 0.40 -0.55 8.24 8.85 1smpA1 VAL 377 HA 0.14 0.12 1.06 -0.75 4.13 4.69 1smpA1 VAL 377 HB 0.25 0.05 0.03 -0.04 2.12 2.41 1smpA1 VAL 377 HG13 0.31 -0.02 -0.18 -0.04 0.97 1.03 1smpA1 VAL 377 HG23 0.07 0.01 -0.29 -0.04 0.95 0.70 1smpA1 PHE 378 H 0.28 0.57 0.36 -0.55 8.34 9.00 1smpA1 PHE 378 HA 0.16 0.12 0.85 -0.75 4.62 5.00 1smpA1 PHE 378 HB2 0.32 0.02 0.04 -0.04 3.15 3.49 1smpA1 PHE 378 HB3 0.39 -0.01 0.03 -0.04 3.06 3.43 1smpA1 PHE 378 HD2 0.30 0.03 -0.09 -0.04 7.28 7.48 1smpA1 PHE 378 HE2 0.14 0.01 -0.12 -0.04 7.38 7.37 1smpA1 PHE 378 HZ 0.07 -0.01 -0.16 -0.04 7.32 7.18 1smpA1 SER 379 H 0.13 0.04 0.20 -0.55 8.46 8.28 1smpA1 SER 379 HA -0.82 0.11 0.80 -0.75 4.49 3.82 1smpA1 SER 379 HB2 -1.63 0.04 0.05 -0.04 3.95 2.37 1smpA1 SER 379 HB3 -0.39 0.01 -0.22 -0.04 3.93 3.29 1smpA1 ALA 380 H 0.18 0.08 0.18 -0.55 8.40 8.30 1smpA1 ALA 380 HA 0.32 0.21 0.75 -0.75 4.34 4.87 1smpA1 ALA 380 HB3 0.10 0.05 -0.05 -0.04 1.41 1.47 1smpA1 ALA 381 H 0.23 0.21 0.11 -0.55 8.40 8.41 1smpA1 ALA 381 HA 0.39 0.07 0.43 -0.75 4.34 4.48 1smpA1 ALA 381 HB3 0.04 0.05 0.03 -0.04 1.41 1.48 1smpA1 SER 382 H 0.14 0.03 -0.12 -0.55 8.46 7.97 1smpA1 SER 382 HA 0.08 0.17 0.35 -0.75 4.49 4.34 1smpA1 SER 382 HB2 0.06 0.07 0.06 -0.04 3.95 4.10 1smpA1 SER 382 HB3 0.07 0.02 0.06 -0.04 3.93 4.04 1smpA1 ASP 383 H 0.22 0.12 -0.78 -0.55 8.40 7.41 1smpA1 ASP 383 HA 0.08 0.06 0.41 -0.75 4.63 4.42 1smpA1 ASP 383 HB2 0.39 0.29 0.20 -0.04 2.71 3.55 1smpA1 ASP 383 HB3 0.25 0.04 -0.00 -0.04 2.70 2.95 1smpA1 SER 384 H 0.20 0.25 -0.25 -0.55 8.46 8.11 1smpA1 SER 384 HA -0.01 0.31 0.65 -0.75 4.49 4.68 1smpA1 SER 384 HB2 -0.26 0.05 0.32 -0.04 3.95 4.01 1smpA1 SER 384 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 1smpA1 ALA 385 H -0.01 0.26 -0.09 -0.55 8.40 8.01 1smpA1 ALA 385 HA -0.04 0.27 0.76 -0.75 4.34 4.57 1smpA1 ALA 385 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1smpA1 PRO 386 HA -0.11 -0.05 0.36 -0.51 4.44 4.13 1smpA1 PRO 386 HB2 -0.05 0.05 0.02 -0.04 2.28 2.25 1smpA1 PRO 386 HB3 -0.07 0.00 -0.00 -0.04 2.02 1.90 1smpA1 PRO 386 HG2 -0.07 0.28 -0.14 -0.04 2.03 2.06 1smpA1 PRO 386 HG3 -0.11 -0.02 -0.30 -0.04 2.03 1.55 1smpA1 PRO 386 HD2 -0.04 0.12 0.08 -0.04 3.68 3.80 1smpA1 PRO 386 HD3 -0.06 0.23 -0.25 -0.04 3.65 3.53 1smpA1 GLY 387 H -0.06 0.07 0.16 -0.55 8.43 8.05 1smpA1 GLY 387 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1smpA1 GLY 387 HA3 -0.01 0.19 0.64 -0.51 4.01 4.32 1smpA1 ALA 388 H -0.04 0.48 -0.14 -0.55 8.40 8.15 1smpA1 ALA 388 HA 0.03 0.06 0.46 -0.75 4.34 4.14 1smpA1 ALA 388 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1smpA1 SER 389 H -0.05 -0.06 0.07 -0.55 8.46 7.87 1smpA1 SER 389 HA -0.11 0.07 0.56 -0.75 4.49 4.26 1smpA1 SER 389 HB2 -0.33 0.09 0.12 -0.04 3.95 3.80 1smpA1 SER 389 HB3 -0.24 0.01 -0.10 -0.04 3.93 3.56 1smpA1 ASP 390 H -0.14 0.10 0.31 -0.55 8.40 8.13 1smpA1 ASP 390 HA 0.09 0.27 0.74 -0.75 4.63 4.97 1smpA1 ASP 390 HB2 0.07 -0.09 0.13 -0.04 2.71 2.78 1smpA1 ASP 390 HB3 0.16 -0.03 -0.03 -0.04 2.70 2.76 1smpA1 TRP 391 H 0.20 0.56 0.39 -0.55 7.97 8.57 1smpA1 TRP 391 HA -0.11 0.37 1.06 -0.75 4.62 5.19 1smpA1 TRP 391 HB2 -0.08 0.06 0.19 -0.04 3.23 3.35 1smpA1 TRP 391 HB3 -0.17 -0.06 -0.06 -0.04 3.23 2.89 1smpA1 TRP 391 HD1 -0.05 0.14 -0.18 -0.04 7.22 7.09 1smpA1 TRP 391 HE1 -0.05 -0.02 -0.09 -0.04 10.20 10.00 1smpA1 TRP 391 HE3 -0.15 0.01 -0.17 -0.04 7.59 7.24 1smpA1 TRP 391 HZ2 -0.05 -0.02 -0.07 -0.04 7.44 7.27 1smpA1 TRP 391 HZ3 -0.08 0.02 -0.20 -0.04 7.13 6.83 1smpA1 TRP 391 HH2 -0.06 -0.02 -0.10 -0.04 7.19 6.98 1smpA1 ILE 392 H -0.07 0.61 0.37 -0.55 8.25 8.60 1smpA1 ILE 392 HA -0.22 0.17 0.96 -0.75 4.18 4.33 1smpA1 ILE 392 HB -0.22 -0.05 0.25 -0.04 1.89 1.83 1smpA1 ILE 392 HG12 -0.20 0.03 -0.07 -0.04 1.49 1.20 1smpA1 ILE 392 HG13 -0.09 0.05 -0.17 -0.04 1.21 0.96 1smpA1 ILE 392 HG23 -0.73 -0.05 -0.04 -0.04 0.93 0.07 1smpA1 ILE 392 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1smpA1 ARG 393 H -0.56 0.69 0.26 -0.55 8.46 8.30 1smpA1 ARG 393 HA -0.25 0.14 0.80 -0.75 4.34 4.28 1smpA1 ARG 393 HB2 -2.74 0.02 0.06 -0.04 1.90 -0.80 1smpA1 ARG 393 HB3 -1.57 0.02 0.16 -0.04 1.80 0.36 1smpA1 ARG 393 HG2 -0.57 -0.02 -0.09 -0.04 1.67 0.95 1smpA1 ARG 393 HG3 -0.90 0.01 -0.04 -0.04 1.67 0.71 1smpA1 ARG 393 HD2 -0.40 0.02 0.02 -0.04 3.22 2.82 1smpA1 ARG 393 HD3 -0.21 -0.01 -0.10 -0.04 3.22 2.86 1smpA1 ASP 394 H -0.16 -0.02 -0.14 -0.55 8.40 7.53 1smpA1 ASP 394 HA 0.03 0.27 0.67 -0.75 4.63 4.84 1smpA1 ASP 394 HB2 0.16 0.05 0.17 -0.04 2.71 3.05 1smpA1 ASP 394 HB3 0.21 0.13 -0.18 -0.04 2.70 2.82 1smpA1 PHE 395 H 0.09 0.27 0.05 -0.55 8.34 8.20 1smpA1 PHE 395 HA 0.01 -0.03 0.36 -0.75 4.62 4.20 1smpA1 PHE 395 HB2 -0.20 -0.06 -0.01 -0.04 3.15 2.84 1smpA1 PHE 395 HB3 -0.07 0.08 -0.14 -0.04 3.06 2.88 1smpA1 PHE 395 HD2 -0.16 0.02 -0.35 -0.04 7.28 6.74 1smpA1 PHE 395 HE2 0.00 -0.09 -0.26 -0.04 7.38 6.99 1smpA1 PHE 395 HZ -0.09 0.13 -0.22 -0.04 7.32 7.09 1smpA1 GLN 396 H -0.64 0.09 0.19 -0.55 8.47 7.56 1smpA1 GLN 396 HA 0.02 0.18 0.92 -0.75 4.36 4.73 1smpA1 GLN 396 HB2 -0.16 -0.09 0.24 -0.04 2.15 2.10 1smpA1 GLN 396 HB3 -0.06 0.06 0.03 -0.04 2.02 2.00 1smpA1 GLN 396 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1smpA1 GLN 396 HG3 0.00 0.13 -0.15 -0.04 2.39 2.33 1smpA1 GLN 396 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 1smpA1 GLN 396 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 1smpA1 LYS 397 H 0.12 0.18 0.12 -0.55 8.42 8.30 1smpA1 LYS 397 HA 0.34 -0.05 0.49 -0.75 4.32 4.34 1smpA1 LYS 397 HB2 0.08 0.27 -0.01 -0.04 1.87 2.17 1smpA1 LYS 397 HB3 0.05 0.00 0.11 -0.04 1.79 1.91 1smpA1 LYS 397 HG2 0.04 0.07 -0.31 -0.04 1.46 1.21 1smpA1 LYS 397 HG3 0.04 -0.21 -0.16 -0.04 1.46 1.10 1smpA1 LYS 397 HD2 -0.05 -0.04 -0.21 -0.04 1.69 1.34 1smpA1 LYS 397 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.58 1smpA1 LYS 397 HE2 -0.01 0.04 -0.11 -0.04 2.99 2.88 1smpA1 LYS 397 HE3 -0.02 -0.10 -0.15 -0.04 2.99 2.69 1smpA1 GLY 398 H 0.13 0.06 0.20 -0.55 8.43 8.28 1smpA1 GLY 398 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 1smpA1 GLY 398 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1smpA1 ILE 399 H -0.07 0.34 -0.22 -0.55 8.25 7.75 1smpA1 ILE 399 HA -0.03 0.17 0.93 -0.75 4.18 4.50 1smpA1 ILE 399 HB -0.09 -0.04 0.08 -0.04 1.89 1.79 1smpA1 ILE 399 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1smpA1 ILE 399 HG13 -0.02 0.02 -0.52 -0.04 1.21 0.65 1smpA1 ILE 399 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1smpA1 ILE 399 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 1smpA1 ASP 400 H -0.34 0.37 0.31 -0.55 8.40 8.19 1smpA1 ASP 400 HA -0.13 0.23 0.65 -0.75 4.63 4.63 1smpA1 ASP 400 HB2 -1.58 -0.12 0.13 -0.04 2.71 1.10 1smpA1 ASP 400 HB3 -0.17 0.03 0.13 -0.04 2.70 2.65 1smpA1 LYS 401 H 0.09 0.48 0.38 -0.55 8.42 8.81 1smpA1 LYS 401 HA 0.20 0.25 0.75 -0.75 4.32 4.77 1smpA1 LYS 401 HB2 0.09 -0.08 -0.06 -0.04 1.87 1.78 1smpA1 LYS 401 HB3 0.12 -0.08 -0.21 -0.04 1.79 1.58 1smpA1 LYS 401 HG2 0.07 0.27 -0.42 -0.04 1.46 1.33 1smpA1 LYS 401 HG3 0.04 0.06 -0.32 -0.04 1.46 1.20 1smpA1 LYS 401 HD2 0.08 -0.13 -0.19 -0.04 1.69 1.41 1smpA1 LYS 401 HD3 0.10 0.00 -0.25 -0.04 1.68 1.50 1smpA1 LYS 401 HE2 0.04 -0.04 -0.10 -0.04 2.99 2.86 1smpA1 LYS 401 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.92 1smpA1 ILE 402 H 0.00 0.64 0.32 -0.55 8.25 8.66 1smpA1 ILE 402 HA 0.40 0.17 1.01 -0.75 4.18 5.01 1smpA1 ILE 402 HB -0.41 0.01 0.16 -0.04 1.89 1.61 1smpA1 ILE 402 HG12 0.30 0.03 -0.08 -0.04 1.49 1.69 1smpA1 ILE 402 HG13 0.01 0.01 -0.19 -0.04 1.21 0.99 1smpA1 ILE 402 HG23 0.42 -0.01 -0.16 -0.04 0.93 1.14 1smpA1 ILE 402 HD13 -0.26 -0.01 -0.13 -0.04 0.88 0.44 1smpA1 ASP 403 H 0.34 0.94 0.35 -0.55 8.40 9.48 1smpA1 ASP 403 HA 0.26 0.11 1.05 -0.75 4.63 5.30 1smpA1 ASP 403 HB2 0.17 0.03 -0.00 -0.04 2.71 2.88 1smpA1 ASP 403 HB3 0.21 -0.01 0.21 -0.04 2.70 3.08 1smpA1 LEU 404 H 0.32 0.78 0.42 -0.55 8.37 9.34 1smpA1 LEU 404 HA 0.32 0.21 0.93 -0.75 4.35 5.06 1smpA1 LEU 404 HB2 0.31 0.09 0.04 -0.04 1.64 2.04 1smpA1 LEU 404 HB3 0.37 -0.04 0.10 -0.04 1.64 2.03 1smpA1 LEU 404 HG 0.51 0.01 -0.25 -0.04 1.64 1.87 1smpA1 LEU 404 HD13 0.18 0.00 -0.13 -0.04 0.93 0.94 1smpA1 LEU 404 HD23 0.42 0.03 -0.15 -0.04 0.89 1.15 1smpA1 SER 405 H 0.18 0.14 0.06 -0.55 8.46 8.29 1smpA1 SER 405 HA 0.11 0.19 0.35 -0.75 4.49 4.38 1smpA1 SER 405 HB2 0.06 0.12 0.03 -0.04 3.95 4.12 1smpA1 SER 405 HB3 0.12 -0.12 -0.08 -0.04 3.93 3.81 1smpA1 PHE 406 H -0.02 0.12 -0.33 -0.55 8.34 7.56 1smpA1 PHE 406 HA -0.38 0.04 0.34 -0.75 4.62 3.86 1smpA1 PHE 406 HB2 -0.97 -0.04 0.09 -0.04 3.15 2.18 1smpA1 PHE 406 HB3 -0.71 0.09 0.18 -0.04 3.06 2.58 1smpA1 PHE 406 HD2 -1.05 -0.03 -0.10 -0.04 7.28 6.06 1smpA1 PHE 406 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.25 1smpA1 PHE 406 HZ -0.06 0.03 -0.02 -0.04 7.32 7.23 1smpA1 PHE 407 H -0.21 0.30 -0.08 -0.55 8.34 7.79 1smpA1 PHE 407 HA -0.06 0.05 0.32 -0.75 4.62 4.16 1smpA1 PHE 407 HB2 0.10 0.09 0.03 -0.04 3.15 3.32 1smpA1 PHE 407 HB3 0.16 -0.00 -0.00 -0.04 3.06 3.17 1smpA1 PHE 407 HD2 0.03 0.08 -0.01 -0.04 7.28 7.33 1smpA1 PHE 407 HE2 -0.20 -0.06 -0.28 -0.04 7.38 6.79 1smpA1 PHE 407 HZ -0.42 -0.00 -0.45 -0.04 7.32 6.40 1smpA1 ASN 408 H 0.09 0.24 -0.39 -0.55 8.53 7.92 1smpA1 ASN 408 HA 0.10 0.07 0.57 -0.75 4.76 4.74 1smpA1 ASN 408 HB2 0.05 0.11 0.23 -0.04 2.88 3.23 1smpA1 ASN 408 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 1smpA1 ASN 408 HD21 0.10 -0.01 0.10 -0.04 7.03 7.18 1smpA1 ASN 408 HD22 0.10 0.47 0.11 -0.04 7.74 8.37 1smpA1 LYS 409 H -0.15 0.51 0.10 -0.55 8.42 8.32 1smpA1 LYS 409 HA -0.12 0.00 0.31 -0.75 4.32 3.75 1smpA1 LYS 409 HB2 -0.43 0.06 0.14 -0.04 1.87 1.60 1smpA1 LYS 409 HB3 -0.19 -0.01 0.02 -0.04 1.79 1.57 1smpA1 LYS 409 HG2 -0.06 -0.01 -0.01 -0.04 1.46 1.34 1smpA1 LYS 409 HG3 -0.10 0.18 0.01 -0.04 1.46 1.50 1smpA1 LYS 409 HD2 -0.17 -0.00 -0.07 -0.04 1.69 1.41 1smpA1 LYS 409 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 1smpA1 LYS 409 HE2 0.01 -0.13 -0.27 -0.04 2.99 2.57 1smpA1 LYS 409 HE3 0.15 -0.06 -0.13 -0.04 2.99 2.91 1smpA1 GLU 410 H -0.52 0.69 -0.12 -0.55 8.60 8.10 1smpA1 GLU 410 HA -0.32 0.02 0.38 -0.75 4.29 3.62 1smpA1 GLU 410 HB2 -0.96 -0.04 0.05 -0.04 2.09 1.10 1smpA1 GLU 410 HB3 -0.34 0.04 0.06 -0.04 1.99 1.71 1smpA1 GLU 410 HG2 -0.16 0.04 -0.14 -0.04 2.34 2.05 1smpA1 GLU 410 HG3 -0.14 -0.03 0.03 -0.04 2.34 2.16 1smpA1 ALA 411 H -0.31 0.36 -0.35 -0.55 8.40 7.55 1smpA1 ALA 411 HA -0.35 0.05 0.60 -0.75 4.34 3.89 1smpA1 ALA 411 HB3 -0.87 -0.01 0.18 -0.04 1.41 0.66 1smpA1 ASN 412 H -0.18 0.35 -0.71 -0.55 8.53 7.44 1smpA1 ASN 412 HA -0.09 0.04 0.30 -0.75 4.76 4.26 1smpA1 ASN 412 HB2 -0.08 0.14 -0.15 -0.04 2.88 2.75 1smpA1 ASN 412 HB3 -0.05 -0.10 0.21 -0.04 2.79 2.81 1smpA1 ASN 412 HD21 -0.06 -0.06 0.03 -0.04 7.03 6.89 1smpA1 ASN 412 HD22 -0.06 -0.06 0.07 -0.04 7.74 7.65 1smpA1 SER 413 H -0.07 0.48 -0.32 -0.55 8.46 8.01 1smpA1 SER 413 HA 0.00 0.08 0.72 -0.75 4.49 4.53 1smpA1 SER 413 HB2 0.01 0.18 -0.22 -0.04 3.95 3.88 1smpA1 SER 413 HB3 0.08 -0.00 -0.09 -0.04 3.93 3.88 1smpA1 SER 414 H 0.03 0.17 0.12 -0.55 8.46 8.23 1smpA1 SER 414 HA 0.05 0.14 0.56 -0.75 4.49 4.49 1smpA1 SER 414 HB2 0.04 0.02 0.04 -0.04 3.95 4.02 1smpA1 SER 414 HB3 0.03 0.02 0.07 -0.04 3.93 4.00 1smpA1 ASP 415 H 0.04 0.06 -0.06 -0.55 8.40 7.90 1smpA1 ASP 415 HA 0.04 0.22 0.60 -0.75 4.63 4.73 1smpA1 ASP 415 HB2 -0.03 0.06 0.11 -0.04 2.71 2.81 1smpA1 ASP 415 HB3 0.01 -0.02 0.05 -0.04 2.70 2.69 1smpA1 PHE 416 H 0.19 0.13 -0.82 -0.55 8.34 7.29 1smpA1 PHE 416 HA 0.01 0.07 0.29 -0.75 4.62 4.23 1smpA1 PHE 416 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 1smpA1 PHE 416 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 1smpA1 PHE 416 HD2 0.00 -0.04 -0.17 -0.04 7.28 7.03 1smpA1 PHE 416 HE2 -0.06 -0.08 -0.08 -0.04 7.38 7.13 1smpA1 PHE 416 HZ -0.07 0.11 0.08 -0.04 7.32 7.40 1smpA1 ILE 417 H 0.13 0.07 -0.11 -0.55 8.25 7.80 1smpA1 ILE 417 HA -0.41 0.13 0.61 -0.75 4.18 3.76 1smpA1 ILE 417 HB 0.01 0.01 0.06 -0.04 1.89 1.93 1smpA1 ILE 417 HG12 0.28 -0.01 -0.11 -0.04 1.49 1.61 1smpA1 ILE 417 HG13 0.14 -0.04 -0.06 -0.04 1.21 1.21 1smpA1 ILE 417 HG23 -0.34 -0.03 -0.22 -0.04 0.93 0.30 1smpA1 ILE 417 HD13 -0.22 -0.00 -0.11 -0.04 0.88 0.51 1smpA1 HIS 418 H -0.54 0.83 0.36 -0.55 8.41 8.52 1smpA1 HIS 418 HA -0.19 0.00 0.58 -0.75 4.63 4.26 1smpA1 HIS 418 HB2 -0.09 -0.05 0.01 -0.04 3.26 3.09 1smpA1 HIS 418 HB3 -0.12 0.19 -0.20 -0.04 3.20 3.02 1smpA1 HIS 418 HD2 -0.11 -0.04 -0.16 -0.04 6.97 6.62 1smpA1 HIS 418 HE1 -0.23 0.27 -0.10 -0.04 7.75 7.64 1smpA1 PHE 419 H 0.06 0.13 0.12 -0.55 8.34 8.09 1smpA1 PHE 419 HA -0.22 0.28 0.86 -0.75 4.62 4.78 1smpA1 PHE 419 HB2 -0.13 -0.02 0.14 -0.04 3.15 3.10 1smpA1 PHE 419 HB3 -0.15 0.04 0.04 -0.04 3.06 2.94 1smpA1 PHE 419 HD2 -0.21 0.05 -0.13 -0.04 7.28 6.94 1smpA1 PHE 419 HE2 -0.44 0.00 -0.16 -0.04 7.38 6.74 1smpA1 PHE 419 HZ -1.80 -0.02 -0.14 -0.04 7.32 5.32 1smpA1 VAL 420 H -0.16 0.71 0.45 -0.55 8.24 8.69 1smpA1 VAL 420 HA -0.04 0.16 0.88 -0.75 4.13 4.37 1smpA1 VAL 420 HB -0.22 -0.04 0.14 -0.04 2.12 1.96 1smpA1 VAL 420 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 1smpA1 VAL 420 HG23 -0.38 -0.01 -0.22 -0.04 0.95 0.29 1smpA1 ASP 421 H -0.02 0.16 0.18 -0.55 8.40 8.18 1smpA1 ASP 421 HA -0.07 0.18 0.84 -0.75 4.63 4.82 1smpA1 ASP 421 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 1smpA1 ASP 421 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1smpA1 HIS 422 H -0.17 0.15 -0.03 -0.55 8.41 7.82 1smpA1 HIS 422 HA -0.16 0.11 0.66 -0.75 4.63 4.48 1smpA1 HIS 422 HB2 -0.03 0.06 0.06 -0.04 3.26 3.30 1smpA1 HIS 422 HB3 -0.05 0.02 -0.28 -0.04 3.20 2.85 1smpA1 HIS 422 HD2 0.01 0.16 -0.16 -0.04 6.97 6.94 1smpA1 HIS 422 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1smpA1 PHE 423 H -0.02 0.15 0.08 -0.55 8.34 7.99 1smpA1 PHE 423 HA -0.17 0.04 0.58 -0.75 4.62 4.32 1smpA1 PHE 423 HB2 -0.03 0.03 0.10 -0.04 3.15 3.21 1smpA1 PHE 423 HB3 -0.06 0.04 -0.01 -0.04 3.06 2.98 1smpA1 PHE 423 HD2 -0.10 -0.01 -0.02 -0.04 7.28 7.11 1smpA1 PHE 423 HE2 -0.13 0.11 -0.22 -0.04 7.38 7.10 1smpA1 PHE 423 HZ -0.10 0.03 -0.28 -0.04 7.32 6.93 1smpA1 SER 424 H 0.08 0.00 0.25 -0.55 8.46 8.25 1smpA1 SER 424 HA 0.05 0.23 0.81 -0.75 4.49 4.83 1smpA1 SER 424 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 1smpA1 SER 424 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 1smpA1 GLY 425 H 0.04 -0.05 0.13 -0.55 8.43 8.00 1smpA1 GLY 425 HA2 -0.05 0.22 0.24 -0.51 4.01 3.91 1smpA1 GLY 425 HA3 -0.00 0.19 0.70 -0.51 4.01 4.38 1smpA1 THR 426 H 0.01 -0.14 -0.11 -0.55 8.28 7.49 1smpA1 THR 426 HA 0.01 0.13 0.48 -0.75 4.39 4.26 1smpA1 THR 426 HB 0.04 -0.05 0.01 -0.04 4.32 4.28 1smpA1 THR 426 HG23 0.03 0.07 0.01 -0.04 1.22 1.29 1smpA1 ALA 427 H 0.02 0.14 0.18 -0.55 8.40 8.18 1smpA1 ALA 427 HA -0.09 0.07 0.56 -0.75 4.34 4.12 1smpA1 ALA 427 HB3 0.13 0.06 0.10 -0.04 1.41 1.66 1smpA1 GLY 428 H -0.31 0.52 0.39 -0.55 8.43 8.48 1smpA1 GLY 428 HA2 -0.85 -0.15 0.25 -0.51 4.01 2.75 1smpA1 GLY 428 HA3 -1.23 0.39 0.48 -0.51 4.01 3.14 1smpA1 GLU 429 H -0.30 0.22 -0.20 -0.55 8.60 7.77 1smpA1 GLU 429 HA -0.92 0.35 0.78 -0.75 4.29 3.74 1smpA1 GLU 429 HB2 -0.03 0.10 0.17 -0.04 2.09 2.28 1smpA1 GLU 429 HB3 0.12 -0.07 -0.06 -0.04 1.99 1.93 1smpA1 GLU 429 HG2 -0.29 0.08 -0.00 -0.04 2.34 2.09 1smpA1 GLU 429 HG3 -0.11 0.11 -0.14 -0.04 2.34 2.16 1smpA1 ALA 430 H -0.54 0.85 0.39 -0.55 8.40 8.55 1smpA1 ALA 430 HA -0.13 0.26 1.02 -0.75 4.34 4.74 1smpA1 ALA 430 HB3 -0.94 -0.03 -0.14 -0.04 1.41 0.26 1smpA1 LEU 431 H 0.04 0.72 0.31 -0.55 8.37 8.89 1smpA1 LEU 431 HA -0.10 0.22 0.99 -0.75 4.35 4.70 1smpA1 LEU 431 HB2 -1.06 -0.02 -0.30 -0.04 1.64 0.21 1smpA1 LEU 431 HB3 -0.32 -0.05 0.08 -0.04 1.64 1.30 1smpA1 LEU 431 HG -0.19 -0.03 -0.19 -0.04 1.64 1.18 1smpA1 LEU 431 HD13 -0.21 0.05 -0.06 -0.04 0.93 0.67 1smpA1 LEU 431 HD23 -0.70 -0.02 -0.17 -0.04 0.89 -0.05 1smpA1 LEU 432 H 0.02 0.22 0.17 -0.55 8.37 8.24 1smpA1 LEU 432 HA 0.03 0.31 1.04 -0.75 4.35 4.97 1smpA1 LEU 432 HB2 -0.06 -0.02 0.15 -0.04 1.64 1.66 1smpA1 LEU 432 HB3 -0.03 -0.00 -0.05 -0.04 1.64 1.51 1smpA1 LEU 432 HG 0.09 -0.03 -0.12 -0.04 1.64 1.55 1smpA1 LEU 432 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1smpA1 LEU 432 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 1smpA1 SER 433 H -0.01 0.55 0.35 -0.55 8.46 8.80 1smpA1 SER 433 HA 0.01 0.15 0.97 -0.75 4.49 4.87 1smpA1 SER 433 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1smpA1 SER 433 HB3 -0.02 0.05 -0.11 -0.04 3.93 3.81 1smpA1 TYR 434 H 0.11 0.18 0.20 -0.55 8.29 8.24 1smpA1 TYR 434 HA -0.04 0.26 1.13 -0.75 4.56 5.15 1smpA1 TYR 434 HB2 -0.04 -0.02 0.00 -0.04 3.06 2.96 1smpA1 TYR 434 HB3 -0.02 -0.01 0.11 -0.04 2.98 3.02 1smpA1 TYR 434 HD2 -0.02 0.03 -0.21 -0.04 7.15 6.90 1smpA1 TYR 434 HE2 -0.00 0.04 -0.29 -0.04 6.85 6.56 1smpA1 ASN 435 H -0.43 0.84 0.32 -0.55 8.53 8.72 1smpA1 ASN 435 HA -0.24 0.12 0.79 -0.75 4.76 4.69 1smpA1 ASN 435 HB2 -0.13 0.09 0.08 -0.04 2.88 2.87 1smpA1 ASN 435 HB3 -0.20 0.03 0.35 -0.04 2.79 2.93 1smpA1 ASN 435 HD21 -0.03 0.05 -0.01 -0.04 7.03 6.99 1smpA1 ASN 435 HD22 -0.04 0.08 0.00 -0.04 7.74 7.74 1smpA1 ALA 436 H -0.31 0.29 0.10 -0.55 8.40 7.93 1smpA1 ALA 436 HA -0.47 0.09 0.46 -0.75 4.34 3.66 1smpA1 ALA 436 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1smpA1 SER 437 H -0.13 0.04 -0.15 -0.55 8.46 7.67 1smpA1 SER 437 HA -0.04 0.12 0.42 -0.75 4.49 4.24 1smpA1 SER 437 HB2 -0.04 0.02 0.08 -0.04 3.95 3.96 1smpA1 SER 437 HB3 -0.06 -0.08 0.07 -0.04 3.93 3.82 1smpA1 SER 438 H -0.11 0.02 -0.22 -0.55 8.46 7.60 1smpA1 SER 438 HA -0.00 0.27 0.88 -0.75 4.49 4.88 1smpA1 SER 438 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 1smpA1 SER 438 HB3 0.05 0.04 0.01 -0.04 3.93 3.99 1smpA1 ASN 439 H -0.16 0.20 -0.07 -0.55 8.53 7.95 1smpA1 ASN 439 HA 0.13 -0.04 0.29 -0.75 4.76 4.39 1smpA1 ASN 439 HB2 0.10 0.02 -0.11 -0.04 2.88 2.85 1smpA1 ASN 439 HB3 0.09 0.30 0.20 -0.04 2.79 3.33 1smpA1 ASN 439 HD21 0.10 -0.04 0.00 -0.04 7.03 7.06 1smpA1 ASN 439 HD22 0.09 0.08 0.06 -0.04 7.74 7.94 1smpA1 VAL 440 H -0.18 0.30 0.14 -0.55 8.24 7.95 1smpA1 VAL 440 HA 0.11 0.32 1.16 -0.75 4.13 4.96 1smpA1 VAL 440 HB -0.01 -0.14 0.04 -0.04 2.12 1.97 1smpA1 VAL 440 HG13 -0.12 -0.01 -0.25 -0.04 0.97 0.55 1smpA1 VAL 440 HG23 0.27 0.04 -0.26 -0.04 0.95 0.95 1smpA1 THR 441 H 0.01 0.79 0.40 -0.55 8.28 8.94 1smpA1 THR 441 HA 0.11 0.14 1.04 -0.75 4.39 4.93 1smpA1 THR 441 HB -0.11 -0.04 0.08 -0.04 4.32 4.20 1smpA1 THR 441 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 1smpA1 ASP 442 H -0.04 0.69 0.38 -0.55 8.40 8.89 1smpA1 ASP 442 HA -0.20 0.22 1.08 -0.75 4.63 4.97 1smpA1 ASP 442 HB2 -0.06 -0.01 0.20 -0.04 2.71 2.80 1smpA1 ASP 442 HB3 -0.10 0.01 -0.02 -0.04 2.70 2.55 1smpA1 LEU 443 H -0.18 0.76 0.30 -0.55 8.37 8.70 1smpA1 LEU 443 HA 0.03 0.23 1.00 -0.75 4.35 4.86 1smpA1 LEU 443 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.54 1smpA1 LEU 443 HB3 -0.12 0.00 0.17 -0.04 1.64 1.66 1smpA1 LEU 443 HG 0.12 -0.03 -0.35 -0.04 1.64 1.35 1smpA1 LEU 443 HD13 0.27 0.02 -0.15 -0.04 0.93 1.03 1smpA1 LEU 443 HD23 0.27 -0.02 -0.14 -0.04 0.89 0.97 1smpA1 SER 444 H 0.06 0.65 0.31 -0.55 8.46 8.94 1smpA1 SER 444 HA -0.03 0.30 1.09 -0.75 4.49 5.10 1smpA1 SER 444 HB2 0.33 -0.02 0.15 -0.04 3.95 4.37 1smpA1 SER 444 HB3 0.12 0.00 0.07 -0.04 3.93 4.08 1smpA1 VAL 445 H 0.05 0.71 0.33 -0.55 8.24 8.79 1smpA1 VAL 445 HA -0.01 0.37 0.85 -0.75 4.13 4.59 1smpA1 VAL 445 HB 0.02 -0.07 -0.01 -0.04 2.12 2.02 1smpA1 VAL 445 HG13 -0.34 -0.01 -0.27 -0.04 0.97 0.31 1smpA1 VAL 445 HG23 0.03 -0.00 -0.33 -0.04 0.95 0.61 1smpA1 ASN 446 H -0.18 0.69 0.13 -0.55 8.53 8.63 1smpA1 ASN 446 HA -0.24 -0.08 1.01 -0.75 4.76 4.70 1smpA1 ASN 446 HB2 -0.51 0.05 0.01 -0.04 2.88 2.39 1smpA1 ASN 446 HB3 -0.22 0.13 0.26 -0.04 2.79 2.92 1smpA1 ASN 446 HD21 -0.09 0.53 -0.20 -0.04 7.03 7.23 1smpA1 ASN 446 HD22 -0.18 -0.07 -0.30 -0.04 7.74 7.15 1smpA1 ILE 447 H -0.21 0.17 -0.05 -0.55 8.25 7.60 1smpA1 ILE 447 HA -0.09 0.10 0.54 -0.75 4.18 3.97 1smpA1 ILE 447 HB -0.17 -0.05 0.12 -0.04 1.89 1.75 1smpA1 ILE 447 HG12 -0.41 -0.02 -0.09 -0.04 1.49 0.93 1smpA1 ILE 447 HG13 -0.67 -0.02 -0.07 -0.04 1.21 0.41 1smpA1 ILE 447 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.80 1smpA1 ILE 447 HD13 -0.87 0.02 -0.12 -0.04 0.88 -0.14 1smpA1 GLY 448 H -0.27 0.04 -0.01 -0.55 8.43 7.64 1smpA1 GLY 448 HA2 -0.03 0.21 0.46 -0.51 4.01 4.14 1smpA1 GLY 448 HA3 -0.28 0.03 0.29 -0.51 4.01 3.54 1smpA1 GLY 449 H -0.08 0.08 -0.84 -0.55 8.43 7.04 1smpA1 GLY 449 HA2 -0.03 0.08 -0.08 -0.51 4.01 3.46 1smpA1 GLY 449 HA3 0.04 0.00 0.26 -0.51 4.01 3.80 1smpA1 HIS 450 H -0.03 -0.14 -0.26 -0.55 8.41 7.43 1smpA1 HIS 450 HA -0.04 0.23 0.76 -0.75 4.63 4.82 1smpA1 HIS 450 HB2 -0.09 0.18 -0.00 -0.04 3.26 3.32 1smpA1 HIS 450 HB3 -0.06 -0.18 0.14 -0.04 3.20 3.06 1smpA1 HIS 450 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.90 1smpA1 HIS 450 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 1smpA1 GLN 451 H 0.00 0.11 0.13 -0.55 8.47 8.16 1smpA1 GLN 451 HA -0.02 0.10 0.40 -0.75 4.36 4.08 1smpA1 ALA 452 H -0.01 0.06 -0.08 -0.55 8.40 7.83 1smpA1 ALA 452 HA -0.14 0.19 0.74 -0.75 4.34 4.37 1smpA1 ALA 452 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 1smpA1 PRO 453 HA -0.30 -0.09 0.47 -0.51 4.44 4.01 1smpA1 PRO 453 HB2 -0.19 0.04 0.01 -0.04 2.28 2.11 1smpA1 PRO 453 HB3 -0.29 0.04 -0.14 -0.04 2.02 1.59 1smpA1 PRO 453 HG2 -0.50 0.04 -0.01 -0.04 2.03 1.51 1smpA1 PRO 453 HG3 -1.42 0.03 -0.08 -0.04 2.03 0.52 1smpA1 PRO 453 HD2 -0.20 0.11 0.15 -0.04 3.68 3.70 1smpA1 PRO 453 HD3 -0.38 0.19 0.15 -0.04 3.65 3.57 1smpA1 ASP 454 H -0.15 0.06 0.43 -0.55 8.40 8.18 1smpA1 ASP 454 HA -0.05 0.29 0.92 -0.75 4.63 5.03 1smpA1 ASP 454 HB2 -0.06 0.00 0.16 -0.04 2.71 2.77 1smpA1 ASP 454 HB3 -0.12 0.11 0.04 -0.04 2.70 2.69 1smpA1 PHE 455 H -0.01 0.34 0.25 -0.55 8.34 8.37 1smpA1 PHE 455 HA -0.09 0.48 1.03 -0.75 4.62 5.29 1smpA1 PHE 455 HB2 -0.17 -0.13 -0.03 -0.04 3.15 2.78 1smpA1 PHE 455 HB3 -0.22 -0.08 0.17 -0.04 3.06 2.89 1smpA1 PHE 455 HD2 -0.08 0.01 -0.01 -0.04 7.28 7.16 1smpA1 PHE 455 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 1smpA1 PHE 455 HZ -0.74 -0.03 -0.12 -0.04 7.32 6.39 1smpA1 LEU 456 H -0.62 0.73 0.22 -0.55 8.37 8.16 1smpA1 LEU 456 HA -0.36 0.33 0.87 -0.75 4.35 4.43 1smpA1 LEU 456 HB2 -0.18 0.03 -0.07 -0.04 1.64 1.38 1smpA1 LEU 456 HB3 -0.23 -0.06 -0.17 -0.04 1.64 1.14 1smpA1 LEU 456 HG -0.32 -0.00 -0.50 -0.04 1.64 0.78 1smpA1 LEU 456 HD13 -0.19 0.04 -0.12 -0.04 0.93 0.62 1smpA1 LEU 456 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.59 1smpA1 VAL 457 H -0.41 0.62 0.29 -0.55 8.24 8.20 1smpA1 VAL 457 HA -0.49 0.23 0.95 -0.75 4.13 4.07 1smpA1 VAL 457 HB -0.39 -0.07 0.06 -0.04 2.12 1.68 1smpA1 VAL 457 HG13 -0.28 0.00 -0.24 -0.04 0.97 0.41 1smpA1 VAL 457 HG23 -1.13 -0.01 -0.18 -0.04 0.95 -0.42 1smpA1 LYS 458 H -0.65 0.58 0.22 -0.55 8.42 8.01 1smpA1 LYS 458 HA -0.55 0.17 0.95 -0.75 4.32 4.14 1smpA1 LYS 458 HB2 -2.41 0.05 0.14 -0.04 1.87 -0.38 1smpA1 LYS 458 HB3 -1.61 0.01 0.03 -0.04 1.79 0.18 1smpA1 LYS 458 HG2 -0.50 -0.01 -0.11 -0.04 1.46 0.79 1smpA1 LYS 458 HG3 -0.64 -0.01 -0.13 -0.04 1.46 0.64 1smpA1 LYS 458 HD2 -0.25 -0.06 -0.07 -0.04 1.69 1.27 1smpA1 LYS 458 HD3 -0.59 0.05 -0.06 -0.04 1.68 1.04 1smpA1 LYS 458 HE2 0.08 0.02 -0.06 -0.04 2.99 2.98 1smpA1 LYS 458 HE3 -0.43 0.02 -0.06 -0.04 2.99 2.48 1smpA1 ILE 459 H -0.32 0.79 0.34 -0.55 8.25 8.51 1smpA1 ILE 459 HA -0.16 0.08 1.04 -0.75 4.18 4.39 1smpA1 ILE 459 HB -0.21 -0.02 0.07 -0.04 1.89 1.68 1smpA1 ILE 459 HG12 -0.26 -0.02 -0.21 -0.04 1.49 0.96 1smpA1 ILE 459 HG13 -0.28 -0.00 -0.49 -0.04 1.21 0.39 1smpA1 ILE 459 HG23 -0.30 -0.01 -0.30 -0.04 0.93 0.28 1smpA1 ILE 459 HD13 -0.31 -0.02 -0.19 -0.04 0.88 0.32 1smpA1 VAL 460 H 0.05 0.75 0.33 -0.55 8.24 8.83 1smpA1 VAL 460 HA 0.16 0.19 0.87 -0.75 4.13 4.60 1smpA1 VAL 460 HB 0.02 -0.10 0.17 -0.04 2.12 2.17 1smpA1 VAL 460 HG13 0.06 0.03 -0.03 -0.04 0.97 0.99 1smpA1 VAL 460 HG23 0.26 -0.00 0.02 -0.04 0.95 1.19 1smpA1 GLY 461 H 0.14 0.48 0.27 -0.55 8.43 8.77 1smpA1 GLY 461 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 1smpA1 GLY 461 HA3 0.11 0.26 0.84 -0.51 4.01 4.70 1smpA1 GLN 462 H 0.02 0.19 0.11 -0.55 8.47 8.24 1smpA1 GLN 462 HA -0.23 0.17 0.81 -0.75 4.36 4.36 1smpA1 GLN 462 HB2 -0.13 -0.02 -0.01 -0.04 2.15 1.96 1smpA1 GLN 462 HB3 -0.27 0.01 -0.07 -0.04 2.02 1.65 1smpA1 GLN 462 HG2 -1.21 0.03 -0.20 -0.04 2.40 0.98 1smpA1 GLN 462 HG3 -0.28 -0.00 -0.15 -0.04 2.39 1.92 1smpA1 GLN 462 HE21 -0.25 0.02 -0.05 -0.04 6.97 6.65 1smpA1 GLN 462 HE22 -0.64 -0.02 -0.06 -0.04 7.69 6.93 1smpA1 VAL 463 H -0.16 0.26 0.07 -0.55 8.24 7.86 1smpA1 VAL 463 HA -0.07 0.13 0.81 -0.75 4.13 4.25 1smpA1 VAL 463 HB -0.16 -0.01 -0.05 -0.04 2.12 1.86 1smpA1 VAL 463 HG13 -0.30 0.00 -0.27 -0.04 0.97 0.36 1smpA1 VAL 463 HG23 -0.76 0.03 -0.34 -0.04 0.95 -0.16 1smpA1 ASP 464 H 0.05 0.16 0.12 -0.55 8.40 8.18 1smpA1 ASP 464 HA -0.02 0.20 0.81 -0.75 4.63 4.86 1smpA1 ASP 464 HB2 0.01 0.09 0.03 -0.04 2.71 2.80 1smpA1 ASP 464 HB3 0.05 -0.05 0.19 -0.04 2.70 2.85 1smpA1 VAL 465 H -0.05 0.28 0.10 -0.55 8.24 8.01 1smpA1 VAL 465 HA 0.15 0.06 0.23 -0.75 4.13 3.81 1smpA1 VAL 465 HB -0.22 0.03 0.03 -0.04 2.12 1.92 1smpA1 VAL 465 HG13 -0.96 0.02 -0.03 -0.04 0.97 -0.05 1smpA1 VAL 465 HG23 -0.35 0.02 0.01 -0.04 0.95 0.59 1smpA1 ALA 466 H -0.01 0.02 -0.30 -0.55 8.40 7.56 1smpA1 ALA 466 HA 0.02 0.16 0.47 -0.75 4.34 4.23 1smpA1 ALA 466 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1smpA1 THR 467 H 0.08 0.19 -0.28 -0.55 8.28 7.73 1smpA1 THR 467 HA 0.08 0.28 0.97 -0.75 4.39 4.97 1smpA1 THR 467 HB 0.06 0.07 0.07 -0.04 4.32 4.48 1smpA1 THR 467 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 1smpA1 ASP 468 H 0.14 0.51 0.19 -0.55 8.40 8.70 1smpA1 ASP 468 HA 0.11 0.39 0.82 -0.75 4.63 5.19 1smpA1 ASP 468 HB2 -0.04 -0.02 0.04 -0.04 2.71 2.66 1smpA1 ASP 468 HB3 0.26 0.02 0.17 -0.04 2.70 3.10 1smpA1 PHE 469 H 0.27 0.25 -0.34 -0.55 8.34 7.96 1smpA1 PHE 469 HA 0.19 0.20 1.17 -0.75 4.62 5.42 1smpA1 PHE 469 HB2 0.14 0.08 -0.05 -0.04 3.15 3.28 1smpA1 PHE 469 HB3 0.22 -0.03 -0.11 -0.04 3.06 3.10 1smpA1 PHE 469 HD2 0.12 0.01 -0.12 -0.04 7.28 7.24 1smpA1 PHE 469 HE2 0.02 -0.05 -0.20 -0.04 7.38 7.11 1smpA1 PHE 469 HZ 0.05 -0.01 -0.16 -0.04 7.32 7.15 1smpA1 ILE 470 H 0.34 0.64 0.35 -0.55 8.25 9.02 1smpA1 ILE 470 HA 0.18 0.23 0.87 -0.75 4.18 4.70 1smpA1 ILE 470 HB 0.19 -0.13 0.19 -0.04 1.89 2.10 1smpA1 ILE 470 HG12 0.12 0.15 -0.05 -0.04 1.49 1.67 1smpA1 ILE 470 HG13 0.14 0.02 -0.36 -0.04 1.21 0.97 1smpA1 ILE 470 HG23 0.13 -0.04 -0.02 -0.04 0.93 0.97 1smpA1 ILE 470 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.85 1smpA1 VAL 471 H 0.16 0.28 0.01 -0.55 8.24 8.13 1smpA1 VAL 471 HA 0.17 0.04 0.60 -0.75 4.13 4.18 1smpA1 VAL 471 HB 0.11 0.13 0.05 -0.04 2.12 2.38 1smpA1 VAL 471 HG13 0.18 -0.00 -0.24 -0.04 0.97 0.86 1smpA1 VAL 471 HG23 0.13 0.03 -0.04 -0.04 0.95 1.04